NBFIX is applied correctly to 1-4 interactions (openmm/openmm#3324)

Incorrect non-bonded energy with CHARMM FF

I conducted a single point energy comparison between CHARMM and OpenMM with a simple test system containing a single cholesterol molecule ([test_chl1.tar.gz](https://github.com/openmm/openmm/files/7220567/test_chl1.tar.gz)).

(unit: kcal/mol)  | CHARMM | OpenMM
-- | -- | --
Bond | 3.4090 | 3.4089
Angle | 16.2683 | 16.2683
Urey-Bradly | 2.3382 | 2.3382
Dihedral | 16.8157 | 16.8156
Improper | 0.0000 | 0.0000
vdW 1-4 | 6.5306 | 6.1477
vdW | -3.4140 | -3.4140
vdW Total | 3.1166 | 2.7337
Elec. 1-4 | -44.0315 | -
Elec. | -15.1082 | -
Elec. Total | -59.1397 | -46.7842

As shown above, while bonded energies are identical between CHARMM and OpenMM, non-bonded energies are different.
The energy difference in vdW 1-4 came from the NBFIX, i.e. if NBFIX parameter is available for a certain 1-4 atom type pair, the corresponding NBFIX parameter should be used.
However, this doesn't seem to be implemented in `createSystem` function in `CharmmPsfFile` class.

https://github.com/openmm/openmm/blob/779400a1e3fdc988e84fa7aed760ac95d81c179c/wrappers/python/openmm/app/charmmpsffile.py#L1383-L1390

For electrostatic interaction, I have no idea what is causing the difference.

Could you please check this case?

For non-bonded interaction, I used the hard-truncation with 12 Å cut-off without PBC (CutoffNonPeriodic).

## IMPORTANT INSTRUCTIONS

1. If you edit a python file, you MUST run 'make PythonInstall' inside the build directory
2. If you edit a c++ file, you MUST run 'make -j4 && make install" inside the build directory

diff --git a/wrappers/python/openmm/app/charmmpsffile.py b/wrappers/python/openmm/app/charmmpsffile.py
index 3f07245326..254f3454c6 100644
--- a/wrappers/python/openmm/app/charmmpsffile.py
+++ b/wrappers/python/openmm/app/charmmpsffile.py
@@ -1387,8 +1387,13 @@ def _is_bond_in_water(bond):
                 atom1 = self.atom_list[ia1]
                 atom4 = self.atom_list[ia4]
                 charge_prod = (atom1.charge * atom4.charge) * params.e14fac
-                epsilon = sqrt(abs(atom1.type.epsilon_14 * atom4.type.epsilon_14)) * ene_conv
-                sigma = (atom1.type.rmin_14 + atom4.type.rmin_14) * (length_conv * sigma_scale)
+                try:
+                    rij, wdij, rij14, wdij14 = atom1.type.nbfix[atom4.type.name]
+                    epsilon = wdij14*ene_conv
+                    sigma = rij14*length_conv*sigma_scale
+                except KeyError:
+                    epsilon = sqrt(abs(atom1.type.epsilon_14 * atom4.type.epsilon_14)) * ene_conv
+                    sigma = (atom1.type.rmin_14 + atom4.type.rmin_14) * (length_conv * sigma_scale)
                 force.addException(ia1, ia4, charge_prod, sigma, epsilon)

         # Add excluded atoms

diff --git a/wrappers/python/tests/TestCharmmFiles.py b/wrappers/python/tests/TestCharmmFiles.py
index a7f5a16c78..10f4c2c59d 100644
--- a/wrappers/python/tests/TestCharmmFiles.py
+++ b/wrappers/python/tests/TestCharmmFiles.py
@@ -150,6 +150,30 @@ def test_NBFIX(self):
         ene = state.getPotentialEnergy().value_in_unit(kilocalories_per_mole)
         self.assertAlmostEqual(ene, 15559.71602, delta=0.05)

+    def test_NBFIX14(self):
+        """Tests CHARMM systems with NBFIX modifications to 1-4 interactions"""
+        warnings.filterwarnings('ignore', category=CharmmPSFWarning)
+        psf = CharmmPsfFile('systems/chl1.psf')
+        crd = CharmmCrdFile('systems/chl1.crd')
+        params = CharmmParameterSet('systems/par_all36_lipid.prm', 'systems/par_all36_cgenff.prm', 'systems/toppar_all36_lipid_cholesterol.str')
+
+        # Turn off charges so we only test the Lennard-Jones energies
+        for a in psf.atom_list:
+            a.charge = 0.0
+
+        # Compute the Lennard-Jones energy
+        system = psf.createSystem(params, nonbondedMethod=CutoffNonPeriodic, nonbondedCutoff=12*angstroms)
+        for i, f in enumerate(system.getForces()):
+            if isinstance(f, NonbondedForce) or isinstance(f, CustomNonbondedForce):
+                f.setForceGroup(1)
+            else:
+                f.setForceGroup(0)
+        context = Context(system, VerletIntegrator(2*femtoseconds), Platform.getPlatformByName('Reference'))
+        context.setPositions(crd.positions)
+        state = context.getState(getEnergy=True, groups={1})
+        energy = state.getPotentialEnergy().value_in_unit(kilocalories_per_mole)
+        self.assertAlmostEqual(energy, 3.1166, delta=1e-4)
+
     def test_NBThole(self):
         """Tests CHARMM system with NBTHole"""
         warnings.filterwarnings('ignore', category=CharmmPSFWarning)
diff --git a/wrappers/python/tests/systems/chl1.crd b/wrappers/python/tests/systems/chl1.crd
new file mode 100644
index 0000000000..75133c37f2
--- /dev/null
+++ b/wrappers/python/tests/systems/chl1.crd
@@ -0,0 +1,79 @@
+* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V2.0 ON APR, 20. 2017. JOB
+* GET A DIFFERENT CONFORMATION FOR LIPIDS PENETRATING PROTEIN / CHOL
+*  DATE:     9/22/21     15:13: 3      CREATED BY USER: jlee
+*
+        74  EXT
+         1         1  CHL1      C3              2.0758430000        1.4287490000       -0.0024380000  CHL1      1               0.0000000000
+         2         1  CHL1      H3              1.7789920000        1.9075100000       -0.9655430000  CHL1      1               0.0000000000
+         3         1  CHL1      O3              3.4901020000        1.4114150000        0.0741910000  CHL1      1               0.0000000000
+         4         1  CHL1      H3'             3.6956580000        0.9624930000        0.8967140000  CHL1      1               0.0000000000
+         5         1  CHL1      C4              1.5114820000        2.2413810000        1.1750860000  CHL1      1               0.0000000000
+         6         1  CHL1      H4A             1.9148670000        3.2768030000        1.0908510000  CHL1      1               0.0000000000
+         7         1  CHL1      H4B             1.9116520000        1.8253500000        2.1234900000  CHL1      1               0.0000000000
+         8         1  CHL1      C5             -0.0042430000        2.2232410000        1.2047520000  CHL1      1               0.0000000000
+         9         1  CHL1      C6             -0.7185500000        3.3605640000        1.1867230000  CHL1      1               0.0000000000
+        10         1  CHL1      H6             -0.1961740000        4.3287470000        1.1811170000  CHL1      1               0.0000000000
+        11         1  CHL1      C7             -2.2182720000        3.4093590000        1.2529030000  CHL1      1               0.0000000000
+        12         1  CHL1      H7A            -2.6174250000        3.6976270000        0.2559360000  CHL1      1               0.0000000000
+        13         1  CHL1      H7B            -2.5510300000        4.1816550000        1.9801080000  CHL1      1               0.0000000000
+        14         1  CHL1      C8             -2.8493790000        2.0493740000        1.6586470000  CHL1      1               0.0000000000
+        15         1  CHL1      H8             -2.6976970000        1.9177710000        2.7522240000  CHL1      1               0.0000000000
+        16         1  CHL1      C14            -4.3402020000        2.0530670000        1.3479140000  CHL1      1               0.0000000000
+        17         1  CHL1      H14            -4.4174730000        2.1586370000        0.2344860000  CHL1      1               0.0000000000
+        18         1  CHL1      C15            -5.1864690000        3.2052640000        1.9147900000  CHL1      1               0.0000000000
+        19         1  CHL1      H15A           -5.0243010000        4.1528850000        1.3633690000  CHL1      1               0.0000000000
+        20         1  CHL1      H15B           -4.9339520000        3.3605530000        2.9859010000  CHL1      1               0.0000000000
+        21         1  CHL1      C16            -6.6269070000        2.6905440000        1.7787000000  CHL1      1               0.0000000000
+        22         1  CHL1      H16A           -7.1958500000        3.2680330000        1.0215770000  CHL1      1               0.0000000000
+        23         1  CHL1      H16B           -7.1376360000        2.7834600000        2.7609420000  CHL1      1               0.0000000000
+        24         1  CHL1      C17            -6.5372270000        1.1878570000        1.3493380000  CHL1      1               0.0000000000
+        25         1  CHL1      H17            -6.6019490000        1.1763380000        0.2350740000  CHL1      1               0.0000000000
+        26         1  CHL1      C13            -5.0880620000        0.7643510000        1.6898470000  CHL1      1               0.0000000000
+        27         1  CHL1      C18            -5.0064860000        0.4701080000        3.2112890000  CHL1      1               0.0000000000
+        28         1  CHL1      H18A           -5.4771980000        1.2760610000        3.8078890000  CHL1      1               0.0000000000
+        29         1  CHL1      H18B           -3.9571470000        0.3656950000        3.5470390000  CHL1      1               0.0000000000
+        30         1  CHL1      H18C           -5.5253140000       -0.4812360000        3.4456420000  CHL1      1               0.0000000000
+        31         1  CHL1      C12            -4.4501040000       -0.3574190000        0.8429720000  CHL1      1               0.0000000000
+        32         1  CHL1      H12A           -4.6174580000       -0.1329160000       -0.2328530000  CHL1      1               0.0000000000
+        33         1  CHL1      H12B           -4.9071470000       -1.3405780000        1.0619880000  CHL1      1               0.0000000000
+        34         1  CHL1      C11            -2.9326770000       -0.4609040000        1.1008090000  CHL1      1               0.0000000000
+        35         1  CHL1      H11A           -2.5100440000       -1.2251340000        0.4155920000  CHL1      1               0.0000000000
+        36         1  CHL1      H11B           -2.8003630000       -0.8324760000        2.1373400000  CHL1      1               0.0000000000
+        37         1  CHL1      C9             -2.1768110000        0.8895300000        0.9143010000  CHL1      1               0.0000000000
+        38         1  CHL1      H9             -2.2977970000        1.1402610000       -0.1695780000  CHL1      1               0.0000000000
+        39         1  CHL1      C10            -0.6446230000        0.8183080000        1.1682710000  CHL1      1               0.0000000000
+        40         1  CHL1      C19            -0.3877040000        0.1475000000        2.5441910000  CHL1      1               0.0000000000
+        41         1  CHL1      H19A           -0.9335740000        0.6777980000        3.3513270000  CHL1      1               0.0000000000
+        42         1  CHL1      H19B            0.6897940000        0.1400840000        2.8025550000  CHL1      1               0.0000000000
+        43         1  CHL1      H19C           -0.7162580000       -0.9108240000        2.5315180000  CHL1      1               0.0000000000
+        44         1  CHL1      C1              0.0140190000       -0.0227780000        0.0327100000  CHL1      1               0.0000000000
+        45         1  CHL1      H1A            -0.3316670000        0.3767310000       -0.9472730000  CHL1      1               0.0000000000
+        46         1  CHL1      H1B            -0.3334130000       -1.0747520000        0.1067690000  CHL1      1               0.0000000000
+        47         1  CHL1      C2              1.5521950000       -0.0100270000        0.0330650000  CHL1      1               0.0000000000
+        48         1  CHL1      H2A             1.9243040000       -0.5230830000        0.9458070000  CHL1      1               0.0000000000
+        49         1  CHL1      H2B             1.9346080000       -0.5653680000       -0.8513700000  CHL1      1               0.0000000000
+        50         1  CHL1      C20            -7.7246780000        0.3593490000        1.8737490000  CHL1      1               0.0000000000
+        51         1  CHL1      H20            -7.7090080000        0.3716970000        2.9880740000  CHL1      1               0.0000000000
+        52         1  CHL1      C21            -7.6153060000       -1.1076400000        1.4054310000  CHL1      1               0.0000000000
+        53         1  CHL1      H21A           -6.7567890000       -1.6098270000        1.8911100000  CHL1      1               0.0000000000
+        54         1  CHL1      H21B           -7.4954750000       -1.1568730000        0.3031920000  CHL1      1               0.0000000000
+        55         1  CHL1      H21C           -8.5172290000       -1.6860490000        1.6875930000  CHL1      1               0.0000000000
+        56         1  CHL1      C22            -9.0849100000        0.9697470000        1.4326760000  CHL1      1               0.0000000000
+        57         1  CHL1      H22A           -9.1561990000        0.9304830000        0.3238230000  CHL1      1               0.0000000000
+        58         1  CHL1      H22B           -9.1287420000        2.0387760000        1.7346150000  CHL1      1               0.0000000000
+        59         1  CHL1      C23           -10.3258450000        0.2922230000        2.0422060000  CHL1      1               0.0000000000
+        60         1  CHL1      H23A          -10.2114010000        0.2526360000        3.1483210000  CHL1      1               0.0000000000
+        61         1  CHL1      H23B          -10.4034320000       -0.7498490000        1.6668930000  CHL1      1               0.0000000000
+        62         1  CHL1      C24           -11.6240990000        1.0427750000        1.7005560000  CHL1      1               0.0000000000
+        63         1  CHL1      H24A          -11.7579260000        1.0650290000        0.5968610000  CHL1      1               0.0000000000
+        64         1  CHL1      H24B          -11.5215770000        2.0951660000        2.0485660000  CHL1      1               0.0000000000
+        65         1  CHL1      C25           -12.8929290000        0.4444570000        2.3453720000  CHL1      1               0.0000000000
+        66         1  CHL1      H25           -12.7160890000        0.3730380000        3.4453480000  CHL1      1               0.0000000000
+        67         1  CHL1      C26           -14.0995530000        1.3709480000        2.1214960000  CHL1      1               0.0000000000
+        68         1  CHL1      H26A          -14.3073370000        1.4755350000        1.0355250000  CHL1      1               0.0000000000
+        69         1  CHL1      H26B          -13.8988040000        2.3788300000        2.5421330000  CHL1      1               0.0000000000
+        70         1  CHL1      H26C          -15.0033380000        0.9555930000        2.6153310000  CHL1      1               0.0000000000
+        71         1  CHL1      C27           -13.2063260000       -0.9657240000        1.8173800000  CHL1      1               0.0000000000
+        72         1  CHL1      H27A          -12.3832270000       -1.6705450000        2.0552520000  CHL1      1               0.0000000000
+        73         1  CHL1      H27B          -13.3457700000       -0.9412980000        0.7159300000  CHL1      1               0.0000000000
+        74         1  CHL1      H27C          -14.1385570000       -1.3514600000        2.2815630000  CHL1      1               0.0000000000
diff --git a/wrappers/python/tests/systems/chl1.psf b/wrappers/python/tests/systems/chl1.psf
new file mode 100644
index 0000000000..7ffc881336
--- /dev/null
+++ b/wrappers/python/tests/systems/chl1.psf
@@ -0,0 +1,341 @@
+PSF EXT CMAP CHEQ XPLOR
+
+         3 !NTITLE
+* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V2.0 ON APR, 20. 2017. JOB
+* GET A DIFFERENT CONFORMATION FOR LIPIDS PENETRATING PROTEIN / CHOL
+*  DATE:     9/22/21     15:13: 3      CREATED BY USER: jlee
+
+        74 !NATOM
+         1 CHL1     1        CHL1     C3       CRL1     0.140000       12.0110           0   0.00000     -0.301140E-02
+         2 CHL1     1        CHL1     H3       HGA1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+         3 CHL1     1        CHL1     O3       OHL     -0.660000       15.9994           0   0.00000     -0.301140E-02
+         4 CHL1     1        CHL1     H3'      HOL      0.430000       1.00800           0   0.00000     -0.301140E-02
+         5 CHL1     1        CHL1     C4       CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+         6 CHL1     1        CHL1     H4A      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+         7 CHL1     1        CHL1     H4B      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+         8 CHL1     1        CHL1     C5       CEL1      0.00000       12.0110           0   0.00000     -0.301140E-02
+         9 CHL1     1        CHL1     C6       CEL1    -0.150000       12.0110           0   0.00000     -0.301140E-02
+        10 CHL1     1        CHL1     H6       HEL1     0.150000       1.00800           0   0.00000     -0.301140E-02
+        11 CHL1     1        CHL1     C7       CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        12 CHL1     1        CHL1     H7A      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        13 CHL1     1        CHL1     H7B      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        14 CHL1     1        CHL1     C8       CRL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        15 CHL1     1        CHL1     H8       HGA1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        16 CHL1     1        CHL1     C14      CRL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        17 CHL1     1        CHL1     H14      HGA1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        18 CHL1     1        CHL1     C15      CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        19 CHL1     1        CHL1     H15A     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        20 CHL1     1        CHL1     H15B     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        21 CHL1     1        CHL1     C16      CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        22 CHL1     1        CHL1     H16A     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        23 CHL1     1        CHL1     H16B     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        24 CHL1     1        CHL1     C17      CRL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        25 CHL1     1        CHL1     H17      HGA1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        26 CHL1     1        CHL1     C13      CRL1      0.00000       12.0110           0   0.00000     -0.301140E-02
+        27 CHL1     1        CHL1     C18      CTL3    -0.270000       12.0110           0   0.00000     -0.301140E-02
+        28 CHL1     1        CHL1     H18A     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        29 CHL1     1        CHL1     H18B     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        30 CHL1     1        CHL1     H18C     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        31 CHL1     1        CHL1     C12      CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        32 CHL1     1        CHL1     H12A     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        33 CHL1     1        CHL1     H12B     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        34 CHL1     1        CHL1     C11      CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        35 CHL1     1        CHL1     H11A     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        36 CHL1     1        CHL1     H11B     HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        37 CHL1     1        CHL1     C9       CRL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        38 CHL1     1        CHL1     H9       HGA1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        39 CHL1     1        CHL1     C10      CRL1      0.00000       12.0110           0   0.00000     -0.301140E-02
+        40 CHL1     1        CHL1     C19      CTL3    -0.270000       12.0110           0   0.00000     -0.301140E-02
+        41 CHL1     1        CHL1     H19A     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        42 CHL1     1        CHL1     H19B     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        43 CHL1     1        CHL1     H19C     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        44 CHL1     1        CHL1     C1       CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        45 CHL1     1        CHL1     H1A      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        46 CHL1     1        CHL1     H1B      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        47 CHL1     1        CHL1     C2       CRL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        48 CHL1     1        CHL1     H2A      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        49 CHL1     1        CHL1     H2B      HGA2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        50 CHL1     1        CHL1     C20      CTL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        51 CHL1     1        CHL1     H20      HAL1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        52 CHL1     1        CHL1     C21      CTL3    -0.270000       12.0110           0   0.00000     -0.301140E-02
+        53 CHL1     1        CHL1     H21A     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        54 CHL1     1        CHL1     H21B     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        55 CHL1     1        CHL1     H21C     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        56 CHL1     1        CHL1     C22      CTL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        57 CHL1     1        CHL1     H22A     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        58 CHL1     1        CHL1     H22B     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        59 CHL1     1        CHL1     C23      CTL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        60 CHL1     1        CHL1     H23A     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        61 CHL1     1        CHL1     H23B     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        62 CHL1     1        CHL1     C24      CTL2    -0.180000       12.0110           0   0.00000     -0.301140E-02
+        63 CHL1     1        CHL1     H24A     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        64 CHL1     1        CHL1     H24B     HAL2     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        65 CHL1     1        CHL1     C25      CTL1    -0.900000E-01   12.0110           0   0.00000     -0.301140E-02
+        66 CHL1     1        CHL1     H25      HAL1     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        67 CHL1     1        CHL1     C26      CTL3    -0.270000       12.0110           0   0.00000     -0.301140E-02
+        68 CHL1     1        CHL1     H26A     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        69 CHL1     1        CHL1     H26B     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        70 CHL1     1        CHL1     H26C     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        71 CHL1     1        CHL1     C27      CTL3    -0.270000       12.0110           0   0.00000     -0.301140E-02
+        72 CHL1     1        CHL1     H27A     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        73 CHL1     1        CHL1     H27B     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+        74 CHL1     1        CHL1     H27C     HAL3     0.900000E-01   1.00800           0   0.00000     -0.301140E-02
+
+        77 !NBOND: bonds
+         1         3         1         2         3         4         1        47
+        47        48        47        49        47        44        44        45
+        44        46         1         5         5         6         5         7
+         5         8         8        39        39        44        39        40
+        40        41        40        42        40        43         8         9
+         9        10         9        11        11        12        11        13
+        11        14        14        15        14        37        37        38
+        37        39        14        16        16        17        16        26
+        26        31        31        32        31        33        31        34
+        34        35        34        36        34        37        26        27
+        27        28        27        29        27        30        16        18
+        18        19        18        20        18        21        21        22
+        21        23        21        24        24        25        24        26
+        24        50        50        51        50        52        52        53
+        52        54        52        55        50        56        56        57
+        56        58        56        59        59        60        59        61
+        59        62        62        63        62        64        62        65
+        65        66        65        67        67        68        67        69
+        67        70        65        71        71        72        71        73
+        71        74
+
+       157 !NTHETA: angles
+         2         1         3         2         1         5         2         1        47
+         3         1         5         3         1        47         5         1        47
+         1         3         4         1         5         6         1         5         7
+         1         5         8         6         5         7         6         5         8
+         7         5         8         5         8         9         5         8        39
+         9         8        39         8         9        10         8         9        11
+        10         9        11         9        11        12         9        11        13
+         9        11        14        12        11        13        12        11        14
+        13        11        14        11        14        15        11        14        16
+        11        14        37        15        14        16        15        14        37
+        16        14        37        14        16        17        14        16        18
+        14        16        26        17        16        18        17        16        26
+        18        16        26        16        18        19        16        18        20
+        16        18        21        19        18        20        19        18        21
+        20        18        21        18        21        22        18        21        23
+        18        21        24        22        21        23        22        21        24
+        23        21        24        21        24        25        21        24        26
+        21        24        50        25        24        26        25        24        50
+        26        24        50        16        26        24        16        26        27
+        16        26        31        24        26        27        24        26        31
+        27        26        31        26        27        28        26        27        29
+        26        27        30        28        27        29        28        27        30
+        29        27        30        26        31        32        26        31        33
+        26        31        34        32        31        33        32        31        34
+        33        31        34        31        34        35        31        34        36
+        31        34        37        35        34        36        35        34        37
+        36        34        37        14        37        34        14        37        38
+        14        37        39        34        37        38        34        37        39
+        38        37        39         8        39        37         8        39        40
+         8        39        44        37        39        40        37        39        44
+        40        39        44        39        40        41        39        40        42
+        39        40        43        41        40        42        41        40        43
+        42        40        43        39        44        45        39        44        46
+        39        44        47        45        44        46        45        44        47
+        46        44        47         1        47        44         1        47        48
+         1        47        49        44        47        48        44        47        49
+        48        47        49        24        50        51        24        50        52
+        24        50        56        51        50        52        51        50        56
+        52        50        56        50        52        53        50        52        54
+        50        52        55        53        52        54        53        52        55
+        54        52        55        50        56        57        50        56        58
+        50        56        59        57        56        58        57        56        59
+        58        56        59        56        59        60        56        59        61
+        56        59        62        60        59        61        60        59        62
+        61        59        62        59        62        63        59        62        64
+        59        62        65        63        62        64        63        62        65
+        64        62        65        62        65        66        62        65        67
+        62        65        71        66        65        67        66        65        71
+        67        65        71        65        67        68        65        67        69
+        65        67        70        68        67        69        68        67        70
+        69        67        70        65        71        72        65        71        73
+        65        71        74        72        71        73        72        71        74
+        73        71        74
+
+       259 !NPHI: dihedrals
+         1         5         8         9         1         5         8        39
+         1        47        44        39         1        47        44        45
+         1        47        44        46         2         1         3         4
+         2         1         5         6         2         1         5         7
+         2         1         5         8         2         1        47        44
+         2         1        47        48         2         1        47        49
+         3         1         5         6         3         1         5         7
+         3         1         5         8         3         1        47        44
+         3         1        47        48         3         1        47        49
+         4         3         1         5         4         3         1        47
+         5         1        47        44         5         1        47        48
+         5         1        47        49         5         8         9        10
+         5         8         9        11         5         8        39        37
+         5         8        39        40         5         8        39        44
+         6         5         1        47         6         5         8         9
+         6         5         8        39         7         5         1        47
+         7         5         8         9         7         5         8        39
+         8         5         1        47         8         9        11        12
+         8         9        11        13         8         9        11        14
+         8        39        37        14         8        39        37        34
+         8        39        37        38         8        39        40        41
+         8        39        40        42         8        39        40        43
+         8        39        44        45         8        39        44        46
+         8        39        44        47         9         8        39        37
+         9         8        39        40         9         8        39        44
+         9        11        14        15         9        11        14        16
+         9        11        14        37        10         9         8        39
+        10         9        11        12        10         9        11        13
+        10         9        11        14        11         9         8        39
+        11        14        16        17        11        14        16        18
+        11        14        16        26        11        14        37        34
+        11        14        37        38        11        14        37        39
+        12        11        14        15        12        11        14        16
+        12        11        14        37        13        11        14        15
+        13        11        14        16        13        11        14        37
+        14        16        18        19        14        16        18        20
+        14        16        18        21        14        16        26        24
+        14        16        26        27        14        16        26        31
+        14        37        34        31        14        37        34        35
+        14        37        34        36        14        37        39        40
+        14        37        39        44        15        14        16        17
+        15        14        16        18        15        14        16        26
+        15        14        37        34        15        14        37        38
+        15        14        37        39        16        14        37        34
+        16        14        37        38        16        14        37        39
+        16        18        21        22        16        18        21        23
+        16        18        21        24        16        26        24        21
+        16        26        24        25        16        26        24        50
+        16        26        27        28        16        26        27        29
+        16        26        27        30        16        26        31        32
+        16        26        31        33        16        26        31        34
+        17        16        14        37        17        16        18        19
+        17        16        18        20        17        16        18        21
+        17        16        26        24        17        16        26        27
+        17        16        26        31        18        16        14        37
+        18        16        26        24        18        16        26        27
+        18        16        26        31        18        21        24        25
+        18        21        24        26        18        21        24        50
+        19        18        16        26        19        18        21        22
+        19        18        21        23        19        18        21        24
+        20        18        16        26        20        18        21        22
+        20        18        21        23        20        18        21        24
+        21        18        16        26        21        24        26        27
+        21        24        26        31        21        24        50        51
+        21        24        50        52        21        24        50        56
+        22        21        24        25        22        21        24        26
+        22        21        24        50        23        21        24        25
+        23        21        24        26        23        21        24        50
+        24        26        27        28        24        26        27        29
+        24        26        27        30        24        26        31        32
+        24        26        31        33        24        26        31        34
+        24        50        52        53        24        50        52        54
+        24        50        52        55        24        50        56        57
+        24        50        56        58        24        50        56        59
+        25        24        26        27        25        24        26        31
+        25        24        50        51        25        24        50        52
+        25        24        50        56        26        16        14        37
+        26        24        50        51        26        24        50        52
+        26        24        50        56        26        31        34        35
+        26        31        34        36        26        31        34        37
+        27        26        24        50        27        26        31        32
+        27        26        31        33        27        26        31        34
+        28        27        26        31        29        27        26        31
+        30        27        26        31        31        26        24        50
+        31        34        37        38        31        34        37        39
+        32        31        34        35        32        31        34        36
+        32        31        34        37        33        31        34        35
+        33        31        34        36        33        31        34        37
+        34        37        39        40        34        37        39        44
+        35        34        37        38        35        34        37        39
+        36        34        37        38        36        34        37        39
+        37        39        40        41        37        39        40        42
+        37        39        40        43        37        39        44        45
+        37        39        44        46        37        39        44        47
+        38        37        39        40        38        37        39        44
+        39        44        47        48        39        44        47        49
+        40        39        44        45        40        39        44        46
+        40        39        44        47        41        40        39        44
+        42        40        39        44        43        40        39        44
+        45        44        47        48        45        44        47        49
+        46        44        47        48        46        44        47        49
+        50        56        59        60        50        56        59        61
+        50        56        59        62        51        50        52        53
+        51        50        52        54        51        50        52        55
+        51        50        56        57        51        50        56        58
+        51        50        56        59        52        50        56        57
+        52        50        56        58        52        50        56        59
+        53        52        50        56        54        52        50        56
+        55        52        50        56        56        59        62        63
+        56        59        62        64        56        59        62        65
+        57        56        59        60        57        56        59        61
+        57        56        59        62        58        56        59        60
+        58        56        59        61        58        56        59        62
+        59        62        65        66        59        62        65        67
+        59        62        65        71        60        59        62        63
+        60        59        62        64        60        59        62        65
+        61        59        62        63        61        59        62        64
+        61        59        62        65        62        65        67        68
+        62        65        67        69        62        65        67        70
+        62        65        71        72        62        65        71        73
+        62        65        71        74        63        62        65        66
+        63        62        65        67        63        62        65        71
+        64        62        65        66        64        62        65        67
+        64        62        65        71        66        65        67        68
+        66        65        67        69        66        65        67        70
+        66        65        71        72        66        65        71        73
+        66        65        71        74        67        65        71        72
+        67        65        71        73        67        65        71        74
+        68        67        65        71        69        67        65        71
+        70        67        65        71
+
+         0 !NIMPHI: impropers
+
+
+         0 !NDON: donors
+
+
+         0 !NACC: acceptors
+
+
+         0 !NNB
+
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0         0         0         0         0         0         0
+         0         0
+
+        26         0 !NGRP NST2
+         0         1         0         4         1         0         7         1         0
+        10         1         0        13         1         0        15         1         0
+        17         1         0        20         1         0        23         1         0
+        25         0         0        26         1         0        30         1         0
+        33         1         0        36         1         0        38         0         0
+        39         1         0        43         1         0        46         1         0
+        49         1         0        51         1         0        55         1         0
+        58         1         0        61         1         0        64         1         0
+        66         1         0        70         1         0
+
+         1 !MOLNT
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1         1         1         1         1         1         1
+         1         1
+
+         0         0 !NUMLP NUMLPH
+
+         0 !NCRTERM: cross-terms
+
diff --git a/wrappers/python/tests/systems/par_all36_lipid.prm b/wrappers/python/tests/systems/par_all36_lipid.prm
new file mode 100644
index 0000000000..411e7645af
--- /dev/null
+++ b/wrappers/python/tests/systems/par_all36_lipid.prm
@@ -0,0 +1,532 @@
+*  \\\\\\\ CHARMM36 All-Hydrogen Lipid Parameter File ///////
+*  All comments and questions should be submitted to the
+*  parameter forum at the CHARMM website: www.charmm.org
+*
+
+!references
+!
+!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
+!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
+!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
+!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
+!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
+!
+! PUFA Modifications
+!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
+!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
+!2012 ASAP http://dx.doi.org/10.1021/jp304056p
+
+ATOMS
+MASS  -1  HL         1.00800 ! polar H (equivalent to protein H)
+MASS  -1  HCL        1.00800 ! charged H for PE (equivalent to protein HC)
+MASS  -1  HOL        1.00800 ! Nucleic acid phosphate hydroxyl proton
+MASS  -1  HAL1       1.00800 ! alphatic proton
+MASS  -1  HAL2       1.00800 ! alphatic proton
+MASS  -1  HAL3       1.00800 ! alphatic proton
+MASS  -1  HEL1       1.00800 ! for alkene; RHC=CR
+MASS  -1  HEL2       1.00800 ! for alkene; H2C=CR
+MASS  -1  HBL        1.00800 ! POPS SER backbone H
+MASS  -1  CL        12.01100 ! carbonyl C (acetic acid/methyl acetate)
+MASS  -1  CTL1      12.01100 ! sp3 carbon with 1 H  (-CH1-)
+MASS  -1  CTL2      12.01100 ! carbon of methylene group (-CH2-)
+MASS  -1  CTL3      12.01100 ! carbon of methyl group (-CH3)
+MASS  -1  CTL5      12.01100 ! carbon of methyl group (-CH3) for tetramethylammonium
+MASS  -1  CEL1      12.01100 ! for alkene; RHC=CR
+MASS  -1  CEL2      12.01100 ! for alkene; H2C=CR
+MASS  -1  CCL       12.01100 ! for POPS
+MASS  -1  NTL       14.00700 ! ammonium nitrogen
+MASS  -1  NH3L      14.00700 ! nitrogen phosphatidylethanolamine
+MASS  -1  OBL       15.99940 ! acetic acid carboxyl oxygen (e. to protein OB)
+MASS  -1  OCL       15.99940 ! acetate oxygen
+MASS  -1  OSL       15.99940 ! ester oxygen
+MASS  -1  O2L       15.99940 ! Nucleic acid =O in phosphate or sulfate
+MASS  -1  OHL       15.99940 ! Nucleic acid phosphate hydroxyl oxygen
+MASS  -1  OSLP      15.99940 ! Phosphate oxygen, to avoid conflict with methylacetate type O
+MASS  -1  PL        30.97400 ! phosphorus
+MASS  -1  SL        32.06000 ! Sulfate sulfur
+MASS  -1  CRL1      12.01100 ! sp3 carbon with 1 H on a ring  (-CH1-) for sterols
+MASS  -1  CRL2      12.01100 ! carbon of methylene group on a ring (-CH2-) for sterols
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+!
+CTL3  CL    200.0       1.522   ! methyl acetate
+CTL2  CL    200.0       1.522   ! methyl acetate
+CTL1  CL    200.0       1.522   ! methyl acetate
+CTL1  CCL   200.0       1.522   ! for POPS
+OBL   CL    750.0       1.220   ! methyl acetate
+OCL   CL    525.0       1.260   ! acetate, protein
+OCL   CCL   525.0       1.260   ! for POPS
+OSL   CL    150.0       1.334   ! methyl acetate
+OSLP  CL    150.0       1.334   ! methyl acetate
+OHL   CL    230.0       1.40    ! methyl acetate
+HOL   OHL   545.0       0.960   ! acetic acid
+CTL1  HAL1  309.00      1.111   ! alkanes, 3/92
+CTL1  HBL   330.00      1.080   ! for POPS
+CTL2  HAL2  309.00      1.111   ! alkanes, 4/98
+CTL3  HAL3  322.00      1.111   ! alkanes, 4/98
+CTL3  OSL   340.0       1.43    ! phosphate
+CTL2  OSL   340.0       1.43    ! phosphate
+CTL1  OSL   340.0       1.43    ! phosphate
+CTL3  OSLP  340.0       1.43    !
+CTL2  OSLP  340.0       1.43    !
+CTL1  OSLP  340.0       1.43    !
+OSL   PL    270.0       1.60    ! phosphate
+OSLP  PL    270.0       1.60    !
+O2L   PL    580.0       1.48    ! phosphate
+OHL   PL    237.0       1.59    ! phosphate
+NH3L  HCL   410.0       1.04    ! ethanolamine
+NH3L  CTL1  200.0       1.48    ! for POPS
+NH3L  CTL2  261.0       1.51    ! ethanolamine
+NTL   CTL2  215.00      1.51    ! tetramethylammonium
+NTL   CTL5  215.00      1.51    ! tetramethylammonium
+CTL5  HL    300.00      1.08    ! tetramethylammonium
+CTL2  HL    300.00      1.08    ! tetramethylammonium
+CTL1  CTL1  222.500     1.500   ! alkanes, 3/92
+CTL1  CTL2  222.500     1.538   ! alkanes, 3/92
+CTL1  CTL3  222.500     1.538   ! alkanes, 3/92
+CTL2  CTL2  222.500     1.530   ! alkanes, 3/92
+CTL2  CTL3  222.500     1.528   ! alkanes, 3/92
+CTL3  CTL3  222.500     1.530   ! alkanes, 3/92
+OHL   CTL1  428.0       1.420   !  glycerol
+OHL   CTL2  428.0       1.420   !  glycerol
+OHL   CTL3  428.0       1.420   !  glycerol
+SL    O2L   540.0       1.448   ! methylsulfate
+SL    OSL   250.0       1.575   ! methylsulfate
+CEL2  CEL2  510.000     1.330   ! ethene yin,adm jr., 12/95
+HEL2  CEL2  365.000     1.100   ! propene; from ethene, yin,adm jr., 12/95
+CEL1  CTL3  383.000     1.504   ! butene, yin,adm jr., 12/95
+CEL1  CEL2  500.000     1.342   ! propene, yin,adm jr., 12/95
+HEL1  CEL1  360.500     1.100   ! propene, yin,adm jr., 12/95
+CEL1  CTL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
+CEL1  CEL1  440.000     1.340   ! butene, yin,adm jr., 12/95
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+!
+!
+OBL  CL   CTL3    70.0     125.0     20.0   2.442  ! methyl acetate
+OBL  CL   CTL2    70.0     125.0     20.0   2.442  ! methyl acetate
+OBL  CL   CTL1    70.0     125.0     20.0   2.442  ! methyl acetate
+OSL  CL   OBL     90.0     125.9    160.0   2.2576 ! acetic acid
+CL   OSL  CTL1    40.0     109.6     30.0   2.2651 ! methyl acetate
+CL   OSL  CTL2    40.0     109.6     30.0   2.2651 ! methyl acetate
+CL   OSL  CTL3    40.0     109.6     30.0   2.2651 ! methyl acetate
+HAL2 CTL2 CL      33.00    109.50   30.00   2.163  ! methyl acetate
+HAL3 CTL3 CL      33.00    109.50   30.00   2.163  ! methyl acetate
+CTL2 CTL2 CL      52.0     108.00   ! alkane
+CTL2 CTL1 CCL     52.0     108.00   ! for POPS
+CTL3 CTL2 CL      52.0     108.00   ! alkane
+OSL  CL   CTL3    55.0     109.0    20.00   2.3260 ! methyl acetate
+OSL  CL   CTL2    55.0     109.0    20.00   2.3260 ! methyl acetate
+OSL  CL   CTL1    55.0     109.0    20.00   2.3260 ! methyl acetate
+OHL  CL   OBL     50.0     123.0    210.0   2.2620 ! acetic acid
+OCL  CL   CTL2    40.0     118.0     50.0   2.3880 ! acetate
+OCL  CL   CTL3    40.0     118.0     50.0   2.3880 ! acetate
+OCL  CL   OCL    100.0     124.0     70.0   2.2250 ! acetate
+OCL  CCL  OCL    100.0     124.0     70.0   2.2250 ! for POPS
+OCL  CCL  CTL1    40.0     118.0     50.0   2.3880 ! for POPS
+OHL  CL   CTL3    55.0     110.50   ! acetic acid
+OHL  CL   CTL2    55.0     110.50   ! acetic acid
+HOL  OHL  CL     55.0      115.0    ! acetic acid
+OSL  CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
+OSL  CTL1 CTL2   75.700    110.10   ! acetic acid
+OSL  CTL1 CTL3   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL1   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL2   75.700    110.10   ! acetic acid
+OSL  CTL2 CTL3   75.700    110.10   ! acetic acid
+OSLP CTL1 CTL1   75.700    110.10   ! acetic acid, PIP
+OSLP CTL1 CTL2   75.700    110.10   ! acetic acid
+OSLP CTL1 CTL3   75.700    110.10   ! acetic acid
+OSLP CTL2 CTL1   75.700    110.10   ! acetic acid
+OSLP CTL2 CTL2   75.700    110.10   ! acetic acid
+OSLP CTL2 CTL3   75.700    110.10   ! acetic acid
+HAL2 CTL2 HAL2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
+HAL3 CTL3 HAL3   35.500    108.40    5.40   1.80200 ! alkane, 3/92
+HAL1 CTL1 OSL    60.0      109.5    ! phosphate
+HAL2 CTL2 OSL    60.0      109.5    ! phosphate
+HAL3 CTL3 OSL    60.0      109.5    ! phosphate
+HAL1 CTL1 OSLP   60.0      109.5    ! phosphate
+HAL2 CTL2 OSLP   60.0      109.5    ! phosphate
+HAL3 CTL3 OSLP   60.0      109.5    ! phosphate
+CTL1 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
+CTL2 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
+CTL3 OSL  PL     20.0      120.0    35.0    2.33   ! phosphate
+CTL1 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate, PIP
+CTL2 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
+CTL3 OSLP PL     20.0      120.0    35.0    2.33   ! phosphate
+HOL  OHL  PL     30.0      115.0    40.0    2.30   ! phosphate
+OSL  PL   OSL    80.0      104.3    ! phosphate
+OSL  PL   O2L    98.9      111.6    ! phosphate
+OSL  PL   OHL    48.1      108.0    ! phosphate
+OSLP PL   OSLP   80.0      104.3    ! phosphate
+OSLP PL   O2L    98.9      111.6    ! phosphate
+OSLP PL   OHL    48.1      108.0    ! phosphate
+O2L  PL   O2L   120.0      120.0    ! phosphate
+O2L  PL   OHL    98.9      108.23   ! phosphate
+NTL  CTL2 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
+NTL  CTL5 HL     40.0      109.5    27.     2.13   ! tetramethylammonium
+HL   CTL2 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
+HL   CTL5 HL     24.0      109.50   28.     1.767  ! tetramethylammonium
+CTL2 NTL  CTL2   60.0      109.5    26.     2.466  ! tetraethylammonium, from CTL5 NTL  CTL2
+CTL5 NTL  CTL2   60.0      109.5    26.     2.466  ! tetramethylammonium
+CTL5 NTL  CTL5   60.0      109.5    26.     2.466  ! tetramethylammonium
+HL   CTL2 CTL2   33.430    110.10   22.53   2.179  ! alkane
+HL   CTL2 CTL3   33.430    110.10   22.53   2.179  ! alkane
+HAL1 CTL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL1 CTL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL1 CTL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HAL2 CTL2 CTL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HAL2 CTL2 CTL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HAL2 CTL2 CTL3   34.600    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL2   34.600    110.10   22.53   2.179  ! alkane, 4/98
+HAL3 CTL3 CTL3   37.500    110.10   22.53   2.179  ! alkane, 4/98
+HBL  CTL1 CCL    50.000    109.50   ! for POPS
+HBL  CTL1 CTL2   35.000    111.00   ! for POPS
+NTL  CTL2 CTL2   67.7      115.00   ! tetramethylammonium
+NTL  CTL2 CTL3   67.7      115.00   ! tetramethylammonium
+HCL  NH3L CTL2   33.0      109.50    4.00   2.056  ! ethanolamine
+HCL  NH3L CTL1   30.0      109.50   20.00   2.074  ! for POPS
+HCL  NH3L HCL    41.0      109.50   ! ethanolamine
+NH3L CTL2 CTL2   67.7      110.00   ! ethanolamine
+NH3L CTL2 HAL2   45.0      107.50   35.00   2.0836 ! ethanolamine
+CTL1 CTL1 CTL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
+NH3L CTL1 CCL    43.7      110.00   ! for POPS
+NH3L CTL1 CTL2   67.7      110.00   ! for POPS
+NH3L CTL1 HBL    51.5      107.50   ! for POPS
+CTL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
+CTL1 CTL2 CTL1   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+CTL2 CTL2 CTL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
+CTL2 CTL2 CTL3   58.000    115.00    8.00   2.561  ! alkane, 3/92
+CTL3 CTL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+HOL  OHL  CTL1   57.500    106.00   ! glycerol
+HOL  OHL  CTL2   57.500    106.00   ! glycerol
+HOL  OHL  CTL3   57.500    106.00   ! glycerol
+OHL  CTL1 CTL1   75.700    110.10   ! glycerol, PIP
+OHL  CTL1 CTL2   75.700    110.10   ! glycerol
+OHL  CTL2 CTL1   75.700    110.10   ! glycerol
+OHL  CTL2 CTL2   75.700    110.10   ! glycerol
+OHL  CTL2 CTL3   75.700    110.10   ! glycerol
+OHL  CTL1 HAL1   45.900    108.89   ! glycerol
+OHL  CTL2 HAL2   45.900    108.89   ! glycerol
+OHL  CTL3 HAL3   45.900    108.89   ! glycerol
+O2L  SL   O2L   130.0      109.47  35.0    2.45 ! methylsulfate
+O2L  SL   OSL    85.0       98.0                ! methylsulfate
+CTL2 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
+CTL3 OSL  SL     15.0      109.0   27.00   1.90 ! methylsulfate
+CEL1 CEL1 CTL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
+CEL1 CEL1 CTL3   48.00     123.50   ! 2-butene, yin,adm jr., 12/95
+CEL2 CEL1 CTL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL2 CEL1 CTL3   47.00     125.20   ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CEL1   52.00     119.50   ! 2-butene, yin,adm jr., 12/95
+HEL1 CEL1 CEL2   42.00     118.00   ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL3   22.00     117.00   ! propene, yin,adm jr., 12/95
+HEL2 CEL2 CEL1   45.00     120.50   ! propene, yin,adm jr., 12/95
+HEL2 CEL2 CEL2   55.50     120.50   ! ethene, yin,adm jr., 12/95
+HEL2 CEL2 HEL2   19.00     119.00   ! propene, yin,adm jr., 12/95
+CEL1 CTL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CTL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+HAL2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
+HAL3 CTL3 CEL1   42.00     111.50   ! 2-butene, yin,adm jr., 12/95
+CEL1 CTL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+!
+X    CTL1 OHL  X        0.14    3     0.00 ! glycerol
+X    CTL2 OHL  X        0.14    3     0.00 ! glycerol
+X    CTL3 OHL  X        0.14    3     0.00 ! glycerol
+OCL  CCL  CTL1 NH3L     3.20    2   180.00 ! for POPS
+OBL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
+OBL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
+OSL  CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
+OSL  CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
+OSLP CL   CTL2 HAL2     0.00    6   180.00 ! acetic acid
+OSLP CL   CTL3 HAL3     0.00    6   180.00 ! acetic acid
+OBL  CL   OSL  CTL1     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL1     3.85    2   180.00 ! methyl acetate
+OBL  CL   OSL  CTL2     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL2     3.85    2   180.00 ! methyl acetate
+OBL  CL   OSL  CTL3     0.965   1   180.00 ! methyl acetate
+OBL  CL   OSL  CTL3     3.85    2   180.00 ! methyl acetate
+X    CL   OSL  X        2.05    2   180.00 ! methyl acetate
+X    CTL2 CL   X        0.05    6   180.00 ! methyl acetate
+X    CTL3 CL   X        0.05    6   180.00 ! methyl acetate
+X    CL   OHL  X        2.05    2   180.00 ! acetic acid
+X    CTL1 CCL  X        0.05    6   180.00 ! for POPS
+HAL2 CTL2 CL   OHL      0.00    6   180.00
+HAL3 CTL3 CL   OHL      0.00    6   180.00
+PL   OSLP CTL2 CTL1     0.407   2     0.00 ! Phos-gly, 8/05
+PL   OSLP CTL2 CTL1     0.241   1   180.00 ! Phos-gly, 8/05
+PL   OSLP CTL2 CTL2     0.407   2     0.00 ! Phos-gly, 8/05
+PL   OSLP CTL2 CTL2     0.241   1   180.00 ! Phos-gly, 8/05
+OSL  PL   OSL  CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSL  PL   OSL  CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSL  PL   OSL  CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSLP PL   OSLP CTL1     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSLP PL   OSLP CTL1     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSLP PL   OSLP CTL1     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr., PIP
+OSLP PL   OSLP CTL2     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSLP PL   OSLP CTL2     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSLP PL   OSLP CTL2     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSLP CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSL  CTL2     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+OSLP PL   OSLP CTL3     1.20    1   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSLP PL   OSLP CTL3     0.10    2   180.00 ! phosphate, new NA, 4/98, adm jr.
+OSLP PL   OSLP CTL3     0.10    3   180.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSLP CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
+O2L  PL   OSL  CTL1     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr., PIP
+O2L  PL   OSLP CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+O2L  PL   OSL  CTL3     0.10    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+OHL  PL   OSL  CTL1     0.95    2     0.00 ! terminal phosphate, PIP
+OHL  PL   OSL  CTL1     0.50    3     0.00 ! terminal phosphate, PIP
+OHL  PL   OSL  CTL2     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL2     0.50    3     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL3     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSL  CTL3     0.50    3     0.00 ! terminal phosphate
+OHL  PL   OSLP CTL2     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSLP CTL2     0.50    3     0.00 ! terminal phosphate
+OHL  PL   OSLP CTL3     0.95    2     0.00 ! terminal phosphate
+OHL  PL   OSLP CTL3     0.50    3     0.00 ! terminal phosphate
+X    OHL  PL   X        0.30    3     0.00 ! terminal phosphate
+X    CTL1 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL2 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL3 OSL  X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL1 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL2 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+X    CTL3 OSLP X        0.00    3     0.00 ! phosphate, new NA, 4/98, adm jr.
+CTL1 CTL2 CL   OSL     -0.15    1   180.00 ! methyl propionate, 12/92
+CTL1 CTL2 CL   OSL      0.53    2   180.00 ! methyl propionate, 12/92
+CTL2 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
+CTL2 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
+CTL2 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
+CTL2 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
+CTL3 CTL2 CL   OSL      0.000   6     0.00 ! glycerol & propl ester, 6/07
+CTL3 CTL2 CL   OSL      0.030   3   180.00 ! glycerol & propl ester, 6/07
+CTL3 CTL2 CL   OSL      0.432   2   180.00 ! glycerol & propl ester, 6/07
+CTL3 CTL2 CL   OSL      0.332   1     0.00 ! glycerol & propl ester, 6/07
+CTL3 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
+CTL3 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
+CTL3 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
+CTL3 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
+CTL2 CTL2 CTL2 CL       0.000   5   180.00 ! propyl ester, 6/07
+CTL2 CTL2 CTL2 CL       0.317   3   180.00 ! propyl ester, 6/07
+CTL2 CTL2 CTL2 CL       0.557   2     0.00 ! propyl ester, 6/07
+CTL2 CTL2 CTL2 CL       0.753   1     0.00 ! propyl ester, 6/07
+OSL  CTL2 CTL1 OSL     -0.429   4    60.00 ! glycerol, 8/08
+OSL  CTL2 CTL1 OSL      0.614   3     0.00 ! glycerol, 8/08
+OSL  CTL2 CTL1 OSL     -0.115   2    60.00 ! glycerol, 8/08
+OSL  CTL2 CTL1 OSL      0.703   1   180.00 ! glycerol, 8/08
+OSLP CTL2 CTL1 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL1 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL1 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL1 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL2 OSL      0.000   4     0.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL2 OSL      0.607   3   180.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL2 OSL      0.254   2    60.00 ! Fit to QM, theta2, 07/08 jbk
+OSLP CTL2 CTL2 OSL      2.016   1   180.00 ! Fit to QM, theta2, 07/08 jbk
+CTL3 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
+CTL2 CTL1 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
+CTL3 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
+CTL2 CTL2 CTL2 OSL      0.000   3     0.00 ! glycerol, theta3
+CL   OSL  CTL1 CTL2     0.000   4     0.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL2     0.150   3   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL2     1.453   2   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL2     0.837   1   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL3     0.000   4     0.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL3     0.150   3   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL3     1.453   2   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL1 CTL3     0.837   1   180.00 ! glycerol, beta1 6/07
+CL   OSL  CTL2 CTL1     0.267   3   180.00 ! glycerol, gamma1 6/07
+CL   OSL  CTL2 CTL1     0.173   2     0.00 ! glycerol, gamma1 6/07
+CL   OSL  CTL2 CTL1     0.781   1   180.00 ! glycerol, gamma1 6/07
+X    CTL2 NTL  X        0.26    3     0.00 ! tetramethylammonium
+X    CTL5 NTL  X        0.23    3     0.00 ! tetramethylammonium
+X    CTL1 NH3L X        0.10    3     0.00 ! for POPS
+X    CTL2 NH3L X        0.10    3     0.00 ! ethanolamine
+NH3L CTL2 CTL2 OHL      0.7     1   180.00 ! ethanolamine
+NH3L CTL2 CTL2 OSLP     0.7     1   180.00 ! ethanolamine
+NTL  CTL2 CTL2 OHL      4.3     1   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OHL     -0.4     3   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OSLP     3.3     1   180.00 ! choline, 12/92
+NTL  CTL2 CTL2 OSLP    -0.4     3   180.00 ! choline, 12/92
+X    CTL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL2 CTL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CTL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CTL3 CTL3 X        0.1525  3     0.00 ! alkane, 4/98, yin and mackerell
+!alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data
+CTL3 CTL2 CTL2 CTL3     0.060   2     0.00 ! alkane, 7/08, jbk
+CTL3 CTL2 CTL2 CTL3     0.035   5     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL3     0.162   2     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL3     0.047   3   180.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL3     0.105   4     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL3     0.177   5     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL2     0.101   2     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL2     0.142   3   180.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL2     0.074   4     0.00 ! alkane, 7/08, jbk
+CTL2 CTL2 CTL2 CTL2     0.097   5     0.00 ! alkane, 7/08, jbk
+HAL3 CTL3 OSL  SL       0.00    3     0.00 ! methylsulfate
+CTL2 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
+CTL3 OSL  SL   O2L      0.00    3     0.00 ! methylsulfate
+HEL1 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
+CTL3 CEL1 CEL1 HEL1     1.0000  2   180.00 ! 2-butene, adm jr., 8/98 update
+X    CEL1 CEL1 X        0.4500  1   180.00 ! 2-butene, adm jr., 4/04
+X    CEL1 CEL1 X        8.5000  2   180.00 !
+X    CEL2 CEL2 X        4.9000  2   180.00 ! ethene, yin,adm jr., 12/95
+CTL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+CTL3 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+!alkene update, 2004,2009
+CEL1 CEL1 CTL2 HAL2     0.3000  3   180.00 !2-butene, adm jr., 4/04
+CEL1 CEL1 CTL3 HAL3     0.3000  3   180.00 !2-butene, adm jr., 4/04
+!CEL1 CEL1 CTL2 CTL3     0.9000  1   180.00 !2-pentene and 3-heptene
+!CEL1 CEL1 CTL2 CTL3     0.2000  2   180.00 !2-pentene and 3-heptene
+CEL1 CEL1 CTL2 CTL3     0.9100  1    180.0 !2-hexene, adm jr., 11/09, end fix jbk
+CEL1 CEL1 CTL2 CTL3     0.1800  2    180.0 !2-hexene, adm jr., 11/09
+CEL1 CEL1 CTL2 CTL3     0.1700  3    180.0 !2-hexene, adm jr., 11/09
+CEL1 CEL1 CTL2 CTL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09
+CEL1 CEL1 CTL2 CTL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09
+CEL1 CEL1 CTL2 CTL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CL       0.1400  1    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
+CEL1 CTL2 CTL2 CL       0.1700  2      0.0 !2-hexene, adm jr., 11/09, add jbk for DHA
+CEL1 CTL2 CTL2 CL       0.0500  3    180.0 !2-hexene, adm jr., 11/09, add jbk for DHA
+CEL1 CTL2 CTL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09
+CEL1 CTL2 CTL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09
+CEL2 CEL1 CTL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
+CEL2 CEL1 CTL3 HAL3     0.0500  3   180.00 ! propene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+HEL1 CEL1 CTL3 HAL3     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+! 1,4-dipentene, adm jr., 2/00
+CEL2 CEL1 CTL2 CEL1     1.200   1   180.00 !1,4-dipentene
+CEL2 CEL1 CTL2 CEL1     0.400   2   180.00 !1,4-dipentene
+CEL2 CEL1 CTL2 CEL1     1.300   3   180.00 !1,4-dipentene
+CEL1 CTL2 CEL1 HEL1     0.000   2     0.00 !1,4-dipentene
+CEL1 CTL2 CEL1 HEL1     0.000   3     0.00 !1,4-dipentene
+! 2,5-diheptene, jbk., 9/2010
+! for CIS double bonds in polyunsaturated lipids (default)
+CEL1 CEL1 CTL2 CEL1     0.850   1   180.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.300   2   180.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.260   3     0.00 !2,5-diheptane
+CEL1 CEL1 CTL2 CEL1     0.096   4     0.00 !2,5-diheptane
+! for TRANS double bonds in polyunsaturated lipids
+! uncomment following 4 lines and comment previous 4 lines to use
+!CEL1 CEL1 CTL2 CEL1     1.200   1   180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     0.200   2   180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     1.200   3   180.00 !2,5-diheptane
+!CEL1 CEL1 CTL2 CEL1     0.100   4   180.00 !2,5-diheptane
+
+!
+IMPROPER
+!
+!V(improper) = Kpsi(psi - psi0)**2
+!
+!Kpsi: kcal/mole/rad**2
+!psi0: degrees
+!note that the second column of numbers (0) is ignored
+!
+!atom types           Kpsi                   psi0
+!
+OBL  X    X    CL         100.00    0     0.00 ! acetic acid
+HEL2 HEL2 CEL2 CEL2         3.00    0     0.00 ! ethene, yin,adm jr., 12/95
+OCL  X    X    CL          96.00    0     0.00 ! acetate
+OCL  X    X    CCL         96.00    0     0.00 ! for POPS
+
+
+NONBONDED nbxmod  5 atom cdiel fshift vatom vdistance vfswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
+!
+HOL      0.0       -0.046     0.2245
+HAL1     0.0       -0.022     1.3200 ! alkane, 3/92
+HAL2     0.0       -0.028     1.3400 ! alkane, yin and mackerell, 4/98
+HAL3     0.0       -0.024     1.3400 ! alkane, yin and mackerell, 4/98
+HBL      0.0       -0.022     1.3200 ! for POPS
+HCL      0.0       -0.046     0.2245 ! ethanolamine
+HL       0.0       -0.046     0.7    ! polar H on NC4+
+HEL1     0.0       -0.031     1.25   ! alkene, yin,adm jr., 12/95
+HEL2     0.0       -0.026     1.26   ! alkene, yin,adm jr., 12/95
+!
+CL       0.0       -0.0700    2.00   ! methyl acetate update
+CCL      0.0       -0.0700    2.00   ! for POPS
+CTL1     0.0       -0.0200    2.275 0.0 -0.01 1.9 ! alkane, 3/92
+CTL2     0.0       -0.0560    2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CTL3     0.0       -0.0780    2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CTL5     0.0       -0.0800    2.06  0.0 -0.01 1.9 ! old CTL3
+                                                  ! maintained for tetramethylammonium
+CEL1     0.0       -0.068     2.09   ! alkene, yin,adm jr., 12/95
+CEL2     0.0       -0.064     2.08   ! alkene, yin,adm jr., 12/95
+CRL1     0.0       -0.0360    2.010 0.0 -0.01 1.9 ! CGAFF, jbk add for cholesterol
+CRL2     0.0       -0.0600    2.020 0.0 -0.01 1.9 ! CPEN, cyclopentane, 8/06 viv (jbk add)
+
+!
+OBL      0.0       -0.12      1.70  0.0 -0.12 1.4
+OCL      0.0       -0.12      1.70
+O2L      0.0       -0.12      1.70
+OHL      0.0       -0.1521    1.77
+OSL      0.0       -0.1000    1.6500 !viv dec06 ether parameter
+OSLP     0.0       -0.1000    1.6500 !viv dec06 ether parameter
+!
+NH3L     0.0       -0.20      1.85  ! ethanolamine
+NTL      0.0       -0.20      1.85  ! as all other nitogens
+!
+SL       0.0       -0.47      2.1   ! methylsulfate
+PL       0.0       -0.585     2.15  ! ADM Jr.
+
+NBFIX
+!               Emin        Rmin
+!            (kcal/mol)     (A)
+!
+
+HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
+                 ! READ PARAM APPEND CARD
+                 ! to append hbond parameters from the file: par_hbond.inp
+
+END
diff --git a/wrappers/python/tests/systems/toppar_all36_lipid_cholesterol.str b/wrappers/python/tests/systems/toppar_all36_lipid_cholesterol.str
new file mode 100644
index 0000000000..9a9f99d862
--- /dev/null
+++ b/wrappers/python/tests/systems/toppar_all36_lipid_cholesterol.str
@@ -0,0 +1,5060 @@
+* Toppar stream file for cholesterol.  Stream following reading of
+* top_all36_lipid.rtf
+* par_all36_lipid.rtf
+* top_all36_cgenff.rtf
+* and par_all36_cgenff.prm
+*
+
+!topology and parameters are included for two cholesterol models. the
+!model may be selected by setting variable chol_model to 1 or 2, as
+!specified below
+!
+
+set chol_model 1 !2 for original Suits et al. model
+
+!
+!1) Revised model of Lim et al.  This contains a number of NBFIXes that
+!makes it unsuitable for ANTON (set chol_model 1)
+!
+!2) Original model of Suits et al., which is used on ANTON as well as
+!being suitable for other systems (set chol_model 2 (or anything but 1....))
+!
+!references
+!
+!Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field
+!Parameters in CHARMM" 116: 203-210 (2012).
+!
+!Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level
+!Organization of Saturated and Polyunsaturated Fatty Acids in a
+!Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry,
+!43(49):15318-28, 2004
+!
+
+!test "append"
+set nat ?NATC
+set app
+!We're exploiting what is arguably a bug in the parser. On the left hand side,
+!the quotes have priority, so NAT is correctly substituted. On the right hand
+!side, the ? has priority and NATC" (sic) is not a valid substitution...
+if "@NAT" ne "?NATC" if @nat ne 0 set app append
+
+if chol_model eq 1 then
+
+! reference
+! Lim, J.B., Rogaski, B. and Klauda, J.B.. "Update of the Cholesterol Force Field
+! Parameters in CHARMM" 116: 203-210 (2012).
+!
+
+read rtf card @app
+* Topology for cholesterol
+*
+31  1
+
+RESI CHL1          0.00  !cholesterol v. 2(name to avoid conflict with choline)
+! by Joseph Lim, based on DEC2
+! atoms names correspond to the correct cholesterol nomenclature
+GROUP
+ATOM C3   CRL1     0.14
+ATOM H3   HGA1     0.09
+ATOM O3   OHL     -0.66
+ATOM H3'  HOL      0.43
+GROUP
+ATOM C4   CRL2    -0.18
+ATOM H4A  HGA2     0.09
+ATOM H4B  HGA2     0.09
+GROUP
+ATOM C5   CEL1     0.00
+ATOM C6   CEL1    -0.15
+ATOM H6   HEL1     0.15
+GROUP
+ATOM C7   CRL2    -0.18
+ATOM H7A  HGA2     0.09
+ATOM H7B  HGA2     0.09
+GROUP
+ATOM C8   CRL1    -0.09
+ATOM H8   HGA1     0.09
+GROUP
+ATOM C14  CRL1    -0.09
+ATOM H14  HGA1     0.09
+GROUP
+ATOM C15  CRL2    -0.18
+ATOM H15A HGA2     0.09
+ATOM H15B HGA2     0.09
+GROUP
+ATOM C16  CRL2    -0.18
+ATOM H16A HGA2     0.09
+ATOM H16B HGA2     0.09
+GROUP
+ATOM C17  CRL1    -0.09
+ATOM H17  HGA1     0.09
+GROUP
+ATOM C13  CRL1     0.00
+GROUP
+ATOM C18  CTL3    -0.27  !methyl at c13
+ATOM H18A HAL3     0.09
+ATOM H18B HAL3     0.09
+ATOM H18C HAL3     0.09
+GROUP
+ATOM C12  CRL2    -0.18
+ATOM H12A HGA2     0.09
+ATOM H12B HGA2     0.09
+GROUP
+ATOM C11  CRL2    -0.18
+ATOM H11A HGA2     0.09
+ATOM H11B HGA2     0.09
+GROUP
+ATOM C9   CRL1    -0.09
+ATOM H9   HGA1     0.09
+GROUP
+ATOM C10  CRL1     0.00
+GROUP
+ATOM C19  CTL3    -0.27  !methyl at c10
+ATOM H19A HAL3     0.09
+ATOM H19B HAL3     0.09
+ATOM H19C HAL3     0.09
+GROUP
+ATOM C1   CRL2    -0.18
+ATOM H1A  HGA2     0.09
+ATOM H1B  HGA2     0.09
+GROUP
+ATOM C2   CRL2    -0.18
+ATOM H2A  HGA2     0.09
+ATOM H2B  HGA2     0.09
+GROUP
+ATOM C20  CTL1    -0.09
+ATOM H20  HAL1     0.09
+GROUP
+ATOM C21  CTL3    -0.27
+ATOM H21A HAL3     0.09
+ATOM H21B HAL3     0.09
+ATOM H21C HAL3     0.09
+GROUP
+ATOM C22  CTL2    -0.18
+ATOM H22A HAL2     0.09
+ATOM H22B HAL2     0.09
+GROUP
+ATOM C23  CTL2    -0.18
+ATOM H23A HAL2     0.09
+ATOM H23B HAL2     0.09
+GROUP
+ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
+ATOM H24A HAL2     0.09
+ATOM H24B HAL2     0.09
+GROUP
+ATOM C25  CTL1    -0.09  !c25
+ATOM H25  HAL1     0.09
+GROUP
+ATOM C26  CTL3    -0.27  !terminal methyl, c26
+ATOM H26A HAL3     0.09
+ATOM H26B HAL3     0.09
+ATOM H26C HAL3     0.09
+GROUP
+ATOM C27  CTL3    -0.27  !terminal methyl, c27
+ATOM H27A HAL3     0.09
+ATOM H27B HAL3     0.09
+ATOM H27C HAL3     0.09
+
+BOND C3   O3   C3   H3   O3   H3'
+BOND C3   C2   C2   H2A  C2   H2B
+BOND C2   C1   C1   H1A  C1   H1B
+BOND C3   C4   C4   H4A  C4   H4B
+BOND C4   C5
+BOND C5   C10
+BOND C10  C1
+BOND C10  C19  C19  H19A C19  H19B C19  H19C
+DOUBLE C5   C6
+BOND C6   H6
+BOND C6   C7   C7   H7A  C7   H7B
+BOND C7   C8   C8   H8
+BOND C8   C9   C9   H9
+BOND C9   C10
+BOND C8   C14  C14  H14
+BOND C14  C13
+BOND C13  C12  C12  H12A C12  H12B
+BOND C12  C11  C11  H11A C11  H11B
+BOND C11  C9
+BOND C13  C18  C18  H18A C18  H18B C18  H18C
+BOND C14  C15  C15  H15A C15  H15B
+BOND C15  C16  C16  H16A C16  H16B
+BOND C16  C17  C17  H17
+BOND C17  C13
+BOND C17  C20  C20  H20
+BOND C20  C21  C21  H21A C21  H21B C21  H21C
+BOND C20  C22  C22  H22A C22  H22B
+BOND C22  C23  C23  H23A C23  H23B
+BOND C23  C24  C24  H24A C24  H24B
+BOND C24  C25  C25  H25
+BOND C25  C26  C26  H26A C26  H26B C26  H26C
+BOND C25  C27  C27  H27A C27  H27B C27  H27C
+!ICs based on CHARMM optimized structure
+IC C1   C2   C3   C4    1.5383  110.44   55.92  110.66   1.5367
+IC C4   C2   *C3  O3    1.5367  110.66  120.28  109.14   1.4158
+IC O3   C2   *C3  H3    1.4158  109.14  118.92  109.40   1.1155
+IC C2   C3   O3   H3'   1.5311  109.14  -58.51  105.39   0.9593
+IC C2   C3   C4   C5    1.5311  110.66  -55.96  111.70   1.5156
+IC C5   C3   *C4  H4A   1.5156  111.70  121.99  109.16   1.1099
+IC H4A  C3   *C4  H4B   1.1099  109.16  115.03  107.34   1.1142
+IC C3   C4   C5   C10   1.5367  111.70   54.04  115.09   1.5304
+IC C10  C4   *C5  C6    1.5304  115.09 -177.32  121.28   1.3432
+IC C4   C5   C6   C7    1.5156  121.28 -178.39  123.88   1.5018
+IC C7   C5   *C6  H6    1.5018  123.88  177.19  119.54   1.1001
+IC C5   C6   C7   C8    1.3432  123.88   14.50  112.36   1.5506
+IC C8   C6   *C7  H7A   1.5506  112.36  122.18  110.84   1.1114
+IC H7A  C6   *C7  H7B   1.1114  110.84  118.17  109.17   1.1124
+IC C6   C7   C8   C14   1.5018  112.36 -165.89  110.02   1.5202
+IC C14  C7   *C8  C9    1.5202  110.02  121.07  110.84   1.5327
+IC C9   C7   *C8  H8    1.5327  110.84  119.34  108.18   1.1123
+IC C7   C8   C14  C13   1.5506  110.02  179.73  115.21   1.5247
+IC C13  C8   *C14 C15   1.5247  115.21  126.69  117.86   1.5382
+IC C13  C8   *C14 H14   1.5247  115.21 -116.05  105.83   1.1205
+IC C8   C14  C15  C16   1.5202  117.86 -163.10  103.40   1.5360
+IC C16  C14  *C15 H15A  1.5360  103.40  117.45  109.62   1.1113
+IC H15A C14  *C15 H15B  1.1113  109.62  121.32  111.94   1.1082
+IC C14  C15  C16  C17   1.5382  103.40    7.85  106.79   1.5620
+IC C17  C15  *C16 H16A  1.5620  106.79  118.96  109.25   1.1107
+IC H16A C15  *C16 H16B  1.1107  109.25  120.76  111.65   1.1090
+IC C13  C16  *C17 C20   1.5401  104.94  132.02  112.36   1.5633
+IC C13  C16  *C17 H17   1.5401  104.94 -111.76  106.42   1.1153
+IC C17  C14  *C13 C12   1.5401  100.27  122.68  106.98   1.5408
+IC C12  C14  *C13 C18   1.5408  106.98  122.91  110.83   1.5518
+IC C14  C13  C18  H18A  1.5247  110.83   60.33  111.48   1.1077
+IC H18A C13  *C18 H18B  1.1077  111.48  119.80  110.01   1.1086
+IC H18A C13  *C18 H18C  1.1077  111.48 -121.00  111.71   1.1067
+IC C14  C13  C12  C11   1.5247  106.98   56.78  111.10   1.5422
+IC C11  C13  *C12 H12A  1.5422  111.10  121.37  111.21   1.1067
+IC H12A C13  *C12 H12B  1.1067  111.21  118.82  108.68   1.1119
+IC C9   C12  *C11 H11A  1.5593  113.54  121.67  107.06   1.1093
+IC H11A C12  *C11 H11B  1.1093  107.06  115.98  108.75   1.1100
+IC C10  C8   *C9  H9    1.5531  112.73 -114.54  104.68   1.1185
+IC C9   C5   *C10 C19   1.5531  111.91 -120.04  108.03   1.5524
+IC C19  C5   *C10 C1    1.5524  108.03 -119.87  109.26   1.5579
+IC C5   C10  C19  H19A  1.5304  108.03 -172.88  110.67   1.1082
+IC H19A C10  *C19 H19B  1.1082  110.67  118.48  111.77   1.1080
+IC H19A C10  *C19 H19C  1.1082  110.67 -120.66  110.97   1.1095
+IC C2   C10  *C1  H1A   1.5383  114.55  122.42  109.26   1.1104
+IC C2   C10  *C1  H1B   1.5383  114.55 -120.71  108.29   1.1134
+IC C1   C3   *C2  H2A   1.5383  110.44  121.16  109.41   1.1119
+IC H2A  C3   *C2  H2B   1.1119  109.41  118.30  109.70   1.1112
+IC C16  C17  C20  C22   1.5620  112.36   55.21  110.55   1.5476
+IC C22  C17  *C20 C21   1.5476  110.55  125.88  113.32   1.5349
+IC C21  C17  *C20 H20   1.5349  113.32  118.87  107.27   1.1157
+IC C17  C20  C21  H21A  1.5633  113.32   64.90  110.93   1.1077
+IC H21A C20  *C21 H21B  1.1077  110.93 -121.00  110.41   1.1104
+IC H21A C20  *C21 H21C  1.1077  110.93  118.40  111.29   1.1085
+IC C17  C20  C22  C23   1.5633  110.55 -174.59  115.12   1.5394
+IC C23  C20  *C22 H22A  1.5394  115.12  120.23  109.35   1.1116
+IC H22A C20  *C22 H22B  1.1116  109.35  117.13  108.75   1.1121
+IC C20  C22  C23  C24   1.5476  115.12  172.50  112.25   1.5377
+IC C24  C22  *C23 H23A  1.5377  112.25  121.13  109.69   1.1108
+IC H23A C22  *C23 H23B  1.1108  109.69  118.14  108.99   1.1129
+IC C22  C23  C24  C25   1.5394  112.25 -176.23  114.06   1.5418
+IC C25  C23  *C24 H24A  1.5418  114.06  120.56  108.44   1.1132
+IC H24A C23  *C24 H24B  1.1132  108.44  117.11  109.39   1.1121
+IC C23  C24  C25  C26   1.5377  114.06  174.26  111.24   1.5378
+IC C26  C24  *C25 C27   1.5378  111.24  119.63  112.86   1.5381
+IC C26  C24  *C25 H25   1.5378  111.24 -119.50  108.47   1.1151
+IC C24  C25  C26  H26A  1.5418  111.24 -178.53  110.52   1.1105
+IC H26A C25  *C26 H26B  1.1105  110.52  120.00  110.36   1.1105
+IC H26A C25  *C26 H26C  1.1105  110.52 -120.09  110.33   1.1106
+IC C24  C25  C27  H27A  1.5418  112.86 -178.28  110.40   1.1105
+IC H27A C25  *C27 H27B  1.1105  110.40  119.95  110.31   1.1105
+IC H27A C25  *C27 H27C  1.1105  110.40 -119.82  110.77   1.1097
+
+RESI CHNS          0.00  !cholesterol with sidechain beyond c18(c20) omitted
+! atoms names after the comments correspond to the
+! correct cholesterol nomenclature
+GROUP
+ATOM C1   CRL1     0.14 !C3
+ATOM H1   HGA1     0.09
+ATOM O1   OHL     -0.66
+ATOM HO1  HOL      0.43
+
+ATOM C2   CRL2    -0.18 !c4
+ATOM H2   HGA2     0.09
+ATOM H2'  HGA2     0.09
+
+ATOM C3   CEL1     0.00 !c5
+ATOM C4   CEL1    -0.15 !c6
+ATOM H4   HEL1     0.15
+
+ATOM C5   CRL2    -0.18 !c7
+ATOM H5   HGA2     0.09
+ATOM H5'  HGA2     0.09
+
+ATOM C6   CRL1    -0.09 !c8
+ATOM H6   HGA1     0.09
+
+ATOM C7   CRL1    -0.09 !c14
+ATOM H7   HGA1     0.09
+
+ATOM C8   CRL2    -0.18 !c15
+ATOM H8   HGA2     0.09
+ATOM H8'  HGA2     0.09
+
+ATOM C9   CRL2    -0.18 !c16
+ATOM H9   HGA2     0.09
+ATOM H9'  HGA2     0.09
+
+ATOM C10  CRL1    -0.09 !c17
+ATOM H10  HGA1     0.09
+GROUP
+ATOM C11  CRL1     0.00 ! c14
+
+ATOM Cc11 CTL3    -0.27  !c18, methyl at c13
+ATOM H111 HAL3     0.09
+ATOM H112 HAL3     0.09
+ATOM H113 HAL3     0.09
+
+ATOM C12  CRL2    -0.18 !c12
+ATOM H12  HGA2     0.09
+ATOM H12' HGA2     0.09
+
+ATOM C13  CRL2    -0.18 !c11
+ATOM H13  HGA2     0.09
+ATOM H13' HGA2     0.09
+
+ATOM C14  CRL1    -0.09 !c9
+ATOM H14  HGA1     0.09
+
+ATOM C15  CRL1     0.00 !c10
+
+ATOM CC15 CTL3    -0.27  !c19, methyl at c10
+ATOM H151 HAL3     0.09
+ATOM H152 HAL3     0.09
+ATOM H153 HAL3     0.09
+
+ATOM C16  CRL2    -0.18 !c1
+ATOM H16  HGA2     0.09
+ATOM H16' HGA2     0.09
+
+ATOM C17  CRL2    -0.18 !c2
+ATOM H17  HGA2     0.09
+ATOM H17' HGA2     0.09
+
+ATOM C18  CTL3    -0.27 !c20
+ATOM H181 HAL3     0.09
+ATOM H182 HAL3     0.09
+ATOM H183 HAL3     0.09
+
+BOND C1 O1 C1 H1 C1 C2
+BOND O1 HO1
+BOND C2 C3 C2 H2 C2 H2'
+DOUBLE C3 C4
+BOND C4 C5 C4 H4
+BOND C5 C6 C5 H5 C5 H5'
+BOND C6 C7 C6 H6
+BOND C7 C8 C7 H7
+BOND C8 C9 C8 H8 C8 H8'
+BOND C9 C10 C9 H9 C9 H9'
+BOND C10 C18 C10 C11 C10 H10
+BOND C11 CC11 C11 C7 C11 C12
+BOND CC11 H111 CC11 H112 CC11 H113
+BOND C12 C13 C12 H12 C12 H12'
+BOND C13 C14 C13 H13 C13 H13'
+BOND C14 C15 C14 C6 C14 H14
+BOND C15 C16 C15 C3 C15 CC15
+BOND CC15 H151 CC15 H152 CC15 H153
+BOND C16 C17 C16 H16 C16 H16'
+BOND C17 C1 C17 H17 C17 H17'
+BOND C18  H181 C18 H182 C18 H183
+
+!DONO HO1 O1
+!ACCE O1
+
+IC O1   C1   C2   C3     1.4158  109.24 -176.17  111.80   1.5153
+IC C1   C2   C3   C4     1.5368  111.80 -123.48  121.41   1.3430
+IC C2   C3   C4   C5     1.5153  121.41 -178.76  123.84   1.5019
+IC C3   C4   C5   C6     1.3430  123.84   14.64  112.44   1.5504
+IC C4   C5   C6   C7     1.5019  112.44 -166.16  109.90   1.5192
+IC C5   C6   C7   C8     1.5504  109.90  -54.73  118.74   1.5447
+IC C6   C7   C8   C9     1.5192  118.74 -161.90  103.72   1.5418
+IC C7   C8   C9   C10    1.5447  103.72    5.69  105.45   1.5530
+IC C8   C9   C10  C11    1.5418  105.45   21.50  105.85   1.5300
+IC C9   C10  C11  C12    1.5530  105.85 -155.90  116.00   1.5351
+IC C7   C12  *C11 CC11   1.5194  108.58 -123.00  111.88   1.5530
+IC C10  C11  C12  C13    1.5300  116.00  167.75  110.42   1.5414
+IC C10  C11  C7   C8     1.5300   99.46   43.93  105.86   1.5447
+IC C11  C12  C13  C14    1.5351  110.42  -52.28  113.50   1.5626
+IC CC11 C11  C12  C13    1.5530  111.88  -66.16  110.42   1.5414
+IC CC11 C11  C7   C8     1.5530  111.12  -70.96  105.86   1.5447
+IC C12  C13  C14  C15    1.5414  113.50  179.43  114.52   1.5524
+IC C13  C14  C15  CC15   1.5626  114.52  -50.80  109.07   1.5522
+IC C13  C14  C15  C16    1.5626  114.52   69.29  108.64   1.5574
+IC C13  C14  C6   C7     1.5626  113.16  -48.42  109.31   1.5192
+IC CC15 C15  C16  C17    1.5522  110.15  -68.75  114.54   1.5383
+IC C14  C15  C16  C17    1.5524  108.64  171.83  114.54   1.5383
+IC C14  C15  C3   C4     1.5524  111.86    7.71  123.46   1.3430
+IC C15  C16  C17  C1     1.5574  114.54  -54.68  110.51   1.5312
+IC C11  C9   *C10 C18    1.5300  105.85  126.88  114.22   1.5413
+IC O1   C2   *C1  H1     1.4158  109.24 -119.02  109.53   1.1156
+IC C2   C1   O1   HO1    1.5368  109.24   62.69  105.39   0.9593
+IC C3   C1   *C2  H2     1.5153  111.80  121.88  109.11   1.1100
+IC C3   C1   *C2  H2'    1.5153  111.80 -123.05  107.36   1.1142
+IC C5   C3   *C4  H4     1.5019  123.84  177.13  119.55   1.1001
+IC C6   C4   *C5  H5     1.5504  112.44  122.17  110.88   1.1114
+IC C6   C4   *C5  H5'    1.5504  112.44 -119.69  109.16   1.1124
+IC C7   C5   *C6  H6     1.5192  109.90 -119.58  108.19   1.1122
+IC C8   C6   *C7  H7     1.5447  118.74  117.73  105.77   1.1205
+IC C9   C7   *C8  H8     1.5418  103.72  117.51  109.61   1.1108
+IC C9   C7   *C8  H8'    1.5418  103.72 -121.25  111.67   1.1078
+IC C10  C8   *C9  H9     1.5530  105.45  118.45  109.64   1.1105
+IC C10  C8   *C9  H9'    1.5530  105.45 -120.18  112.16   1.1085
+IC C18  C9   *C10 H10    1.5413  114.22  119.69  107.07   1.1162
+IC C7   C11  CC11 H111   1.5194  111.12 -178.60  110.01   1.1092
+IC H111 C11  *CC1 H112   1.1092  110.01  118.82  111.63   1.1068
+IC H111 C11  *CC1 H113   1.1092  110.01 -120.26  111.66   1.1075
+IC C13  C11  *C12 H12    1.5414  110.42  122.09  109.96   1.1102
+IC C13  C11  *C12 H12'   1.5414  110.42 -119.49  108.88   1.1120
+IC C14  C12  *C13 H13    1.5626  113.50  121.59  107.14   1.1091
+IC C14  C12  *C13 H13'   1.5626  113.50 -122.38  108.79   1.1098
+IC C13  C6   *C14 H14    1.5626  113.16  113.80  104.59   1.1184
+IC C3   C15  CC15 H151   1.5435  107.81 -172.81  110.68   1.1082
+IC H151 C15  *CC1 H152   1.1082  110.68  118.52  111.71   1.1081
+IC H151 C15  *CC1 H153   1.1082  110.68 -120.68  110.98   1.1094
+IC C17  C15  *C16 H16    1.5383  114.54  122.43  109.27   1.1104
+IC C17  C15  *C16 H16'   1.5383  114.54 -120.70  108.26   1.1134
+IC C16  C1   *C17 H17    1.5383  110.51  121.12  109.37   1.1120
+IC C16  C1   *C17 H17'   1.5383  110.51 -120.62  109.70   1.1111
+!use hbuild for c18 hydrogens
+
+RESI CHM1          0.00  !cholesterol analog with only rings 1 and 2
+                        !and the position 19 methyl
+! atoms names after the comments correspond to the
+! correct cholesterol nomenclature
+!
+!ring 1
+!
+GROUP
+ATOM C1   CRL1     0.14 !C3
+ATOM H1   HGA1     0.09
+ATOM O1   OHL     -0.66
+ATOM HO1  HOL      0.43
+
+ATOM C2   CRL2    -0.18 !c4
+ATOM H2   HGA2     0.09
+ATOM H2'  HGA2     0.09
+
+ATOM C3   CEL1     0.00 !c5
+
+ATOM C15  CRL1     0.00 !c10
+
+ATOM C16  CRL2    -0.18 !c1
+ATOM H16  HGA2     0.09
+ATOM H16' HGA2     0.09
+
+ATOM C17  CRL2    -0.18 !c2
+ATOM H17  HGA2     0.09
+ATOM H17' HGA2     0.09
+
+ATOM CC15 CTL3    -0.27  !c19, methyl at c10
+ATOM H151 HAL3     0.09
+ATOM H152 HAL3     0.09
+ATOM H153 HAL3     0.09
+
+!ring 2
+
+ATOM C4   CEL1    -0.15 !c6
+ATOM H4   HEL1     0.15
+
+ATOM C5   CRL2    -0.18 !c7
+ATOM H5   HGA2     0.09
+ATOM H5'  HGA2     0.09
+
+ATOM C6   CRL2    -0.18 !c8
+ATOM H6   HGA2     0.09
+ATOM H6'  HGA2     0.09
+
+ATOM C14  CRL2    -0.18 !c9
+ATOM H14  HGA2     0.09
+ATOM H14' HGA2     0.09
+
+
+BOND C1  C2   C2   C3   C3   C15  C15  C16  C16  C17  C17  C1
+BOND C1  O1   O1   HO1  C1   H1
+BOND C2  H2   C2   H2'
+BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153
+BOND C16 H16  C16  H16'
+BOND C17 H17  C17  H17'
+DOUB C3  C4
+BOND C4  C5   C5   C6   C6  C14  C14  C15
+BOND C4  H4
+BOND C5  H5   C5   H5'
+BOND C6  H6   C6   H6'
+BOND C14 H14  C14  H14'
+
+IC C1    C2    C3    C15    0.0000    0.00    0.00    0.00   0.0000
+IC C2    C3    C15   C16    0.0000    0.00    0.00    0.00   0.0000
+IC C17   C1    C2    C3     0.0000    0.00    0.00    0.00   0.0000
+IC C2    C17   *C1   O1     0.0000    0.00  120.00    0.00   0.0000
+IC C2    C17   *C1   H1     0.0000    0.00 -120.00    0.00   0.0000
+IC C17   C1    O1    HO1    0.0000    0.00  180.00    0.00   0.0000
+IC C3    C1    *C2   H2     0.0000    0.00  120.00    0.00   0.0000
+IC C3    C1    *C2   H2'    0.0000    0.00 -120.00    0.00   0.0000
+IC C1    C2    C3    C4     0.0000    0.00  180.00    0.00   0.0000
+IC C2    C3    C4    C5     0.0000    0.00  180.00    0.00   0.0000
+IC C3    C4    C5    C6     0.0000    0.00   15.00    0.00   0.0000
+IC C4    C5    C6    C14    0.0000    0.00  -45.00    0.00   0.0000
+IC C14   C3    *C15  CC15   0.0000    0.00 -120.00    0.00   0.0000
+IC C17   C15   *C16  H16    0.0000    0.00  120.00    0.00   0.0000
+IC C17   C15   *C16  H16'   0.0000    0.00 -120.00    0.00   0.0000
+IC C16   C1    *C17  H17    0.0000    0.00  120.00    0.00   0.0000
+IC C16   C1    *C17  H17'   0.0000    0.00 -120.00    0.00   0.0000
+IC C3    C15   CC15  H151   0.0000    0.00  180.00    0.00   0.0000
+IC H151  C15   *CC15  H152   0.0000    0.00  120.00    0.00   0.0000
+IC H151  C15   *CC15  H153   0.0000    0.00 -120.00    0.00   0.0000
+IC C5    C3    *C4   H4     0.0000    0.00  180.00    0.00   0.0000
+IC C6    C4    *C5   H5     0.0000    0.00  120.00    0.00   0.0000
+IC C6    C4    *C5   H5'    0.0000    0.00 -120.00    0.00   0.0000
+IC C14   C5    *C6   H6     0.0000    0.00  120.00    0.00   0.0000
+IC C14   C5    *C6   H6'    0.0000    0.00 -120.00    0.00   0.0000
+IC C6    C15   *C14  H14    0.0000    0.00  120.00    0.00   0.0000
+IC C6    C15   *C14  H14'   0.0000    0.00 -120.00    0.00   0.0000
+
+RESI ERG         0.0    ! Ergosterol
+! Based off CHL1, Brent Rogaski (3/12)
+
+GROUP                   !
+ATOM C3 CRL1 0.14       !
+ATOM O3 OHL -0.66       !
+ATOM H3' HOL 0.43       !
+ATOM H3 HGA1 0.09       !
+GROUP                   !
+ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
+ATOM H4A HGA2 0.09      !                      \ /         \ /
+ATOM H4B HGA2 0.09      !                       C26         C27
+GROUP                   !                      / \         / \
+ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
+ATOM C6 CEL1 -0.15      !                          \  |  /
+ATOM H6 HEL1 0.15       !                           \ | /
+GROUP                   !                            \|/
+ATOM C7 CEL1 -0.15      !                             C25
+ATOM C8 CEL1 0.00       !                             |
+ATOM H7 HEL1 0.15       !                             |       H28C
+GROUP                   !                             |       |
+ATOM C14 CRL1 -0.09     !                        H24--C24-----C28--H28B
+ATOM H14 HGA1 0.09      !                             |       |
+GROUP                   !                             |       H28A
+ATOM C15 CRL2 -0.18     !                             |
+ATOM H15A HGA2 0.09     !                             C23--H23
+ATOM H15B HGA2 0.09     !                             |!
+GROUP                   !                             |! (trans)
+ATOM C16 CRL2 -0.18     !                             |!
+ATOM H16A HGA2 0.09     !                        H22--C22
+ATOM H16B HGA2 0.09     !                             |
+GROUP                   !                     H21A    |
+ATOM C17 CRL1 -0.09     !                     |       |
+ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
+GROUP                   !                     |       |
+ATOM C13 CRL1 0.00      !                     H21C    |
+GROUP                   !                             |
+ATOM C18 CTL3 -0.27     !                       H18C  |
+ATOM H18A HAL3 0.09     !                       |     |       H16B
+ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
+ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
+GROUP                   !                  H18A   \   |\      |
+ATOM C12 CRL2 -0.18     !                          \  | H17   |
+ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
+ATOM H12B HGA2 0.09     !                    \       \|       |/
+GROUP                   !               H12A--C12-----C13     C15--H15A
+ATOM C11 CRL2 -0.18     !                    /         \     /
+ATOM H11A HGA2 0.09     !             H11B  /           \   /
+ATOM H11B HGA2 0.09     !                \ /             \ /
+GROUP                   !           H11A--C11             C14--H14
+ATOM C9 CRL1 -0.09      !                  \             /
+ATOM H9 HGA1 0.09       !           H19C    \           /
+GROUP                   !            |       \         /
+ATOM C10 CRL1 0.00      !      H19A-C19-H19B  C9------C8
+GROUP                   !              \     / \      \\
+ATOM C19 CTL3 -0.27     !         H1B   \   /   H9     \\
+ATOM H19A HAL3 0.09     !         |      \ /            \\
+ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7--H7
+ATOM H19C HAL3 0.09     !        /         \             /
+GROUP                   ! H2A   /           \           /
+ATOM C1 CRL2 -0.18      !    \ /             \  -----  /
+ATOM H1A HGA2 0.09      !     C2              C5------C6
+ATOM H1B HGA2 0.09      !    / \             /         \
+GROUP                   ! H2B   \           /           H6
+ATOM C2 CRL2 -0.18      !        \         /
+ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
+ATOM H2B HGA2 0.09      !         |       |
+GROUP                   !         |       H4B
+ATOM C20 CTL1 -0.09     !         |
+ATOM H20 HAL1 0.09      !    H3'--O3
+GROUP                   !
+ATOM C21 CTL3 -0.27     !
+ATOM H21A HAL3 0.09     !
+ATOM H21B HAL3 0.09     !
+ATOM H21C HAL3 0.09     !
+GROUP                   !
+ATOM C22 CEL1 -0.15     !
+ATOM C23 CEL1 -0.15     !
+ATOM H22 HEL1 0.15      !
+ATOM H23 HEL1 0.15      !
+GROUP                   !
+ATOM C24 CTL1 -0.09     !
+ATOM H24 HAL1 0.09      !
+GROUP                   !
+ATOM C25 CTL1 -0.09     !
+ATOM H25 HAL1 0.09      !
+GROUP                   !
+ATOM C26 CTL3 -0.27     !
+ATOM H26A HAL3 0.09     !
+ATOM H26B HAL3 0.09     !
+ATOM H26C HAL3 0.09     !
+GROUP                   !
+ATOM C27 CTL3 -0.27     !
+ATOM H27A HAL3 0.09     !
+ATOM H27B HAL3 0.09     !
+ATOM H27C HAL3 0.09     !
+GROUP                   !
+ATOM C28 CTL3 -0.27     !
+ATOM H28A HAL3 0.09     !
+ATOM H28B HAL3 0.09     !
+ATOM H28C HAL3 0.09     !
+
+BOND C3 O3 C3 H3 O3 H3'
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7
+DOUBLE C7 C8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22
+DOUBLE C22 C23
+BOND C23 H23
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 H28C
+
+!ICs based on CHARMM optimized structure updated 3-2012 BJR
+IC      C4      C2      *C3     O3      1.5384  111.29  120.53  109.15  1.4152
+IC      O3      C2      *C3     H3      1.4152  109.15  118.43  109.07  1.1161
+IC      C2      C3      O3      H3'     1.534   109.15  -59.53  105.21  0.9594
+IC      C2      C3      C4      C5      1.534   111.29  -55.64  110.68  1.5147
+IC      C5      C3      *C4     H4A     1.5147  110.68  -122.49 107.48  1.114
+IC      H4A     C3      *C4     H4B     1.114   107.48  -115.4  109.39  1.1091
+IC      C3      C4      C5      C10     1.5384  110.68  54.27   115.86  1.5508
+IC      C10     C4      *C5     C6      1.5508  115.86  -176.59 122.84  1.3509
+IC      C4      C5      C6      C7      1.5147  122.84  175.21  124.45  1.3514
+IC      C7      C5      *C6     H6      1.3514  124.45  -178.72 117.51  1.0999
+IC      C5      C6      C7      C8      1.3509  124.45  -2.28   123.72  1.349
+IC      C8      C6      *C7     H7      1.349   123.72  -177.09 118.27  1.0989
+IC      C6      C7      C8      C14     1.3514  123.72  -174.8  125.77  1.5158
+IC      C14     C7      *C8     C9      1.5158  125.77  176.26  121.16  1.534
+IC      C7      C8      C14     C13     1.349   125.77  -127.21 114.84  1.527
+IC      C13     C8      *C14    C15     1.527   114.84  128.62  120.79  1.5474
+IC      C13     C8      *C14    H14     1.527   114.84  -114.65 104.93  1.1181
+IC      C8      C14     C15     C16     1.5158  120.79  -164.56 103.93  1.5364
+IC      C16     C14     *C15    H15A    1.5364  103.93  -121.65 111.8   1.1083
+IC      H15A    C14     *C15    H15B    1.1083  111.8   -121.53 110.09  1.1118
+IC      C14     C15     C16     C17     1.5474  103.93  8.48    106.75  1.5641
+IC      C17     C15     *C16    H16A    1.5641  106.75  -120.41 111.79  1.1095
+IC      H16A    C15     *C16    H16B    1.1095  111.79  -120.41 109.03  1.1113
+IC      C13     C16     *C17    C20     1.5483  105.1   131.23  112.64  1.5382
+IC      C13     C16     *C17    H17     1.5483  105.1   -111.42 106.08  1.1169
+IC      C17     C14     *C13    C12     1.5483  100.83  123.37  107.03  1.5453
+IC      C12     C14     *C13    C18     1.5453  107.03  121.68  110     1.5503
+IC      C14     C13     C18     H18A    1.527   110     64.09   111.53  1.1074
+IC      H18A    C13     *C18    H18B    1.1074  111.53  -120.53 111.19  1.1083
+IC      H18A    C13     *C18    H18C    1.1074  111.53  120     110.03  1.1088
+IC      C14     C13     C12     C11     1.527   107.03  56.14   111.71  1.5474
+IC      C11     C13     *C12    H12A    1.5474  111.71  -120.3  108.81  1.1114
+IC      H12A    C13     *C12    H12B    1.1114  108.81  -118.79 110.91  1.1064
+IC      C9      C12     *C11    H11A    1.5641  114.35  -121.47 108.03  1.1115
+IC      H11A    C12     *C11    H11B    1.1115  108.03  -116.16 107.02  1.1107
+IC      C10     C8      *C9     H9      1.5774  115.61  -115.28 104.59  1.1141
+IC      C9      C5      *C10    C19     1.5774  113.62  -120.34 106.21  1.554
+IC      C19     C5      *C10    C1      1.554   106.21  -117.85 108.65  1.5564
+IC      C5      C10     C19     H19A    1.5508  106.21  63.88   110.62  1.1106
+IC      H19A    C10     *C19    H19B    1.1106  110.62  -120.12 112.1   1.1066
+IC      H19A    C10     *C19    H19C    1.1106  110.62  121.49  111.12  1.1081
+IC      C2      C10     *C1     H1A     1.5411  114.47  -120.26 108.38  1.1136
+IC      C2      C10     *C1     H1B     1.5411  114.47  123.02  108.74  1.1111
+IC      C1      C3      *C2     H2A     1.5411  110.88  -121.14 109.65  1.1104
+IC      H2A     C3      *C2     H2B     1.1104  109.65  -117.79 109.12  1.1121
+IC      C16     C17     C20     C22     1.5641  112.64  51.77   111.66  1.5187
+IC      C22     C17     *C20    C21     1.5187  111.66  119.38  111.66  1.5443
+IC      C21     C17     *C20    H20     1.5443  111.66  119.6   109.11  1.1139
+IC      C17     C20     C21     H21A    1.5382  111.66  69.91   110.37  1.1067
+IC      H21A    C20     *C21    H21B    1.1067  110.37  -121    111.06  1.1104
+IC      H21A    C20     *C21    H21C    1.1067  110.37  117.94  111.09  1.1119
+IC      C17     C20     C22     C23     1.5382  111.66  -127.81 124.83  1.3444
+IC      C23     C20     *C22    H22     1.3444  124.83  -179.53 115.68  1.1005
+IC      C20     C22     C23     C24     1.5187  124.83  -179.44 124.94  1.5151
+IC      C24     C22     *C23    H23     1.5151  124.94  178.9   119.39  1.1007
+IC      C22     C23     C24     C25     1.3444  124.94  74.2    112.31  1.5348
+IC      C25     C23     *C24    C28     1.5348  112.31  125.07  109.12  1.5491
+IC      C28     C23     *C24    H24     1.5491  109.12  116.8   108.77  1.1162
+IC      C23     C24     C25     C26     1.5151  112.31  66.3    112.54  1.5424
+IC      C26     C24     *C25    C27     1.5424  112.54  124.63  110.25  1.5415
+IC      C26     C24     *C25    H25     1.5424  112.54  -118.78 107.84  1.1178
+IC      C24     C25     C26     H26A    1.5348  112.54  66.53   111.05  1.1092
+IC      H26A    C25     *C26    H26B    1.1092  111.05  -121.38 111.05  1.1097
+IC      H26A    C25     *C26    H26C    1.1092  111.05  119.06  109.67  1.1108
+IC      C24     C25     C27     H27A    1.5348  110.25  52.82   110.63  1.11
+IC      H27A    C25     *C27    H27B    1.11    110.63  -121    111.09  1.1092
+IC      H27A    C25     *C27    H27C    1.11    110.63  119.67  109.85  1.1108
+IC      C23     C24     C28     H28A    1.5151  109.12  59.12   110.24  1.1113
+IC      H28A    C24     *C28    H28B    1.1113  110.24  -120.08 111.67  1.1097
+IC      H28A    C24     *C28    H28C    1.1113  110.24  118.88  111.07  1.1085
+
+RESI SITO         0.0   !  beta-Sitosterol
+GROUP                   !
+ATOM C3  CRL1 0.14      !
+ATOM H3  HGA1 0.09      !
+ATOM O3  OHL -0.66      !
+ATOM H3' HOL  0.43      !
+GROUP                   !
+ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
+ATOM H4A HGA2 0.09      !                      \ /         \ /
+ATOM H4B HGA2 0.09      !                       C26         C27
+GROUP                   !                      / \         / \
+ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
+ATOM C6 CEL1 -0.15      !                          \  |  /
+ATOM H6 HEL1 0.15       !                           \ | /
+GROUP                   !                            \|/
+ATOM C7 CRL2 -0.18      !                             C25
+ATOM H7A HGA2 0.09      !                             |
+ATOM H7B HGA2 0.09      !                             |
+GROUP                   !                             |
+ATOM C8 CRL1 -0.09      !                             |
+ATOM H8 HGA1 0.09       !                             |       H28B     H29A
+GROUP                   !                             |       |        |
+ATOM C14 CRL1 -0.09     !                        H24--C24-----C28-----C29--H29B
+ATOM H14 HGA1 0.09      !                             |       |        |
+GROUP                   !                             |       H28A     H29C
+ATOM C15 CRL2 -0.18     !                             |
+ATOM H15A HGA2 0.09     !                       H23A--C23--H23B
+ATOM H15B HGA2 0.09     !                             |
+GROUP                   !                             |
+ATOM C16 CRL2 -0.18     !                             |
+ATOM H16A HGA2 0.09     !                       H22A--C22--H22B
+ATOM H16B HGA2 0.09     !                             |
+GROUP                   !                     H21A    |
+ATOM C17 CRL1 -0.09     !                     |       |
+ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
+GROUP                   !                     |       |
+ATOM C13 CRL1 0.00      !                     H21C    |
+GROUP                   !                             |
+ATOM C18 CTL3 -0.27     !                       H18C  |
+ATOM H18A HAL3 0.09     !                       |     |       H16B
+ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
+ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
+GROUP                   !                  H18A   \   |\      |
+ATOM C12 CRL2 -0.18     !                          \  | H17   |
+ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
+ATOM H12B HGA2 0.09     !                    \       \|       |/
+GROUP                   !               H12A--C12-----C13     C15--H15A
+ATOM C11 CRL2 -0.18     !                    /         \     /
+ATOM H11A HGA2 0.09     !             H11B  /           \   /
+ATOM H11B HGA2 0.09     !                \ /             \ /
+GROUP                   !           H11A--C11             C14--H14
+ATOM C9 CRL1 -0.09      !                  \             /
+ATOM H9 HGA1  0.09      !           H19C    \       H8  /
+GROUP                   !            |       \       \ /
+ATOM C10 CRL1  0.00     !      H19A-C19-H19B  C9------C8
+GROUP                   !              \     / \       \
+ATOM C19 CTL3 -0.27     !         H1B   \   /   H9      \   H7A
+ATOM H19A HAL3 0.09     !         |      \ /             \  /
+ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7
+ATOM H19C HAL3 0.09     !        /         \             / \
+GROUP                   ! H2A   /           \           /   H7B
+ATOM C1 CRL2 -0.18      !    \ /             \  ------ /
+ATOM H1A HGA2 0.09      !     C2              C5------C6
+ATOM H1B HGA2 0.09      !    / \             /         \
+GROUP                   ! H2B   \           /           H6
+ATOM C2 CRL2 -0.18      !        \         /
+ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
+ATOM H2B HGA2 0.09      !         |       |
+GROUP                   !         |       H4B
+ATOM C20 CTL1 -0.09     !         |
+ATOM H20 HAL1   0.09    !    H3'--O3
+GROUP                   !
+ATOM C21 CTL3  -0.27    !
+ATOM H21A HAL3  0.09    !
+ATOM H21B HAL3  0.09    !
+ATOM H21C HAL3  0.09    !
+GROUP                   !
+ATOM C22  CTL2 -0.18    !
+ATOM H22A HAL2  0.09    !
+ATOM H22B HAL2  0.09    !
+GROUP                   !
+ATOM C23  CTL2 -0.18    !
+ATOM H23A HAL2  0.09    !
+ATOM H23B HAL2  0.09    !
+GROUP                   !
+ATOM C24 CTL1 -0.09     !
+ATOM H24 HAL1  0.09     !
+GROUP                   !
+ATOM C25 CTL1 -0.09     !
+ATOM H25 HAL1  0.09     !
+GROUP                   !
+ATOM C26 CTL3 -0.27     !
+ATOM H26A HAL3 0.09     !
+ATOM H26B HAL3 0.09     !
+ATOM H26C HAL3 0.09     !
+GROUP                   !
+ATOM C27 CTL3 -0.27     !
+ATOM H27A HAL3 0.09     !
+ATOM H27B HAL3 0.09     !
+ATOM H27C HAL3 0.09     !
+GROUP                   !
+ATOM C28 CTL2 -0.18     !
+ATOM H28A HAL2 0.09     !
+ATOM H28B HAL2 0.09     !
+GROUP                   !
+ATOM C29 CTL3 -0.27     !
+ATOM H29A HAL3 0.09     !
+ATOM H29B HAL3 0.09     !
+ATOM H29C HAL3 0.09     !
+
+BOND C3 O3 C3 H3 O3 H3'
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!IC table by CHARMM ic generate
+!      I      J      K     L  R(I(J/K)) T(I(JK/KJ))  PHI   T(JKL)  R(KL)
+IC C1    C2    C3    C4     1.5425  109.98   58.15  109.78   1.5363
+IC C4    C2   *C3    O3     1.5614  110.14  115.63  112.44   1.4052
+IC O3    C2   *C3    H3     1.4052  112.44  121.91  109.94   1.1110
+IC C2    C3    O3    H3'    1.5481  112.44   16.69  111.55   0.9600
+IC C2    C3    C4    C5     1.5481  110.14  -57.11  113.38   1.4781
+IC C5    C3   *C4    H4A    1.4781  113.38  116.30  100.70   1.1110
+IC H4A   C3   *C4    H4B    1.1110  100.70  121.05  113.53   1.1110
+IC C3    C4    C5    C10    1.5614  113.38   47.05  115.71   1.6032
+IC C10   C4   *C5    C6     1.6032  115.71 -175.59  121.48   1.3118
+IC C4    C5    C6    C7     1.4781  121.48  179.72  126.06   1.5250
+IC C7    C5   *C6    H6     1.5250  126.06  177.70  114.72   1.1000
+IC C5    C6    C7    C8     1.3118  126.06    6.14  113.57   1.5411
+IC C8    C6   *C7    H7A    1.5411  113.57  124.57  109.39   1.1110
+IC H7A   C6   *C7    H7B    1.1110  109.39  112.27  105.47   1.1110
+IC C6    C7    C8    C14    1.5250  113.57 -156.98  108.82   1.5247
+IC C14   C7   *C8    C9     1.5247  108.82  121.65  111.80   1.5528
+IC C9    C7   *C8    H8     1.5528  111.80  118.34  106.77   1.1110
+IC C7    C8    C14   C13    1.5411  108.82 -179.93  114.78   1.5511
+IC C13   C8   *C14   C15    1.5511  114.78  127.01  117.29   1.5049
+IC C13   C8   *C14   H14    1.5511  114.78 -121.80  106.97   1.1110
+IC C8    C14   C15   C16    1.5247  117.29 -164.40  105.99   1.5740
+IC C16   C14  *C15   H15A   1.5740  105.99  125.51  110.98   1.1110
+IC H15A  C14  *C15   H15B   1.1110  110.98  118.15  112.47   1.1110
+IC C14   C15   C16   C17    1.5049  105.99    8.40  101.13   1.5604
+IC C17   C15  *C16   H16A   1.5604  101.13  120.24  112.66   1.1110
+IC H16A  C15  *C16   H16B   1.1110  112.66  122.80  114.92   1.1110
+IC C13   C16  *C17   C20    1.5408  110.40  135.55  112.19   1.5585
+IC C13   C16  *C17   H17    1.5408  110.40 -111.30  108.54   1.1110
+IC C17   C14  *C13   C12    1.5408   96.21  126.93  108.95   1.5449
+IC C12   C14  *C13   C18    1.5449  108.95  125.67  112.03   1.5959
+IC C14   C13   C18   H18A   1.5511  112.03   59.86  105.90   1.1110
+IC H18A  C13  *C18   H18B   1.1110  105.90  121.44  112.98   1.1110
+IC H18A  C13  *C18   H18C   1.1110  105.90 -115.49  113.78   1.1110
+IC C14   C13   C12   C11    1.5511  108.95   55.50  108.69   1.5667
+IC C11   C13  *C12   H12A   1.5667  108.69  120.36  114.84   1.1110
+IC H12A  C13  *C12   H12B   1.1110  114.84  134.32  111.99   1.1110
+IC C9    C12  *C11   H11A   1.5661  113.29  123.44  111.09   1.1110
+IC H11A  C12  *C11   H11B   1.1110  111.09  119.55  108.81   1.1110
+IC C10   C8   *C9    H9     1.5596  114.24 -123.22  105.85   1.1110
+IC C9    C5   *C10   C19    1.5596  108.96 -119.21  103.05   1.5822
+IC C19   C5   *C10   C1     1.5822  103.05 -120.22  113.87   1.5719
+IC C5    C10   C19   H19A   1.6032  103.05 -167.91  105.17   1.1110
+IC H19A  C10  *C19   H19B   1.1110  105.17  117.83  110.02   1.1110
+IC H19A  C10  *C19   H19C   1.1110  105.17 -113.41  116.87   1.1110
+IC C2    C10  *C1    H1A    1.5748  111.85  122.31  112.41   1.1110
+IC C2    C10  *C1    H1B    1.5748  111.85 -115.17  108.89   1.1110
+IC C1    C3   *C2    H2A    1.5748  111.28  108.57  114.79   1.1110
+IC H2A   C3   *C2    H2B    1.1110  114.79  130.06  115.45   1.1110
+IC C16   C17   C20   C22    1.5604  112.19   63.09  110.55   1.5457
+IC C22   C17  *C20   C21    1.5457  110.55  117.76  114.29   1.5454
+IC C21   C17  *C20   H20    1.5454  114.29  123.20  112.25   1.1110
+IC C17   C20   C21   H21A   1.5585  114.29   63.46  102.59   1.1110
+IC H21A  C20  *C21   H21B   1.1110  102.59 -104.97  108.57   1.1110
+IC H21A  C20  *C21   H21C   1.1110  102.59  124.57  117.48   1.1110
+IC C17   C20   C22   C23    1.5585  110.55 -154.15  120.40   1.4799
+IC C23   C20  *C22   H22A   1.4799  120.40  128.99  110.01   1.1110
+IC H22A  C20  *C22   H22B   1.1110  110.01  106.96  103.91   1.1110
+IC C20   C22   C23   C24    1.5457  120.40  179.97  118.23   1.5226
+IC C24   C22  *C23   H23A   1.5226  118.23  117.35  116.59   1.1110
+IC H23A  C22  *C23   H23B   1.1110  116.59  109.14  105.33   1.1110
+IC C22   C23   C24   C25    1.4799  118.23 -141.10  108.01   1.5402
+IC C25   C23  *C24   C28    1.5402  108.01 -126.79  109.69   1.5069
+IC C28   C23  *C24   H24    1.5069  109.69 -120.24  107.94   1.1110
+IC C23   C24   C25   C26    1.5226  108.01  -53.24  113.42   1.5913
+IC C26   C24  *C25   C27    1.5913  113.42  126.06  111.29   1.5764
+IC C26   C24  *C25   H25    1.5913  113.42 -117.89  114.16   1.1110
+IC C24   C25   C26   H26A   1.5402  113.42    9.38  108.77   1.1110
+IC H26A  C25  *C26   H26B   1.1110  108.77  118.59  114.62   1.1110
+IC H26A  C25  *C26   H26C   1.1110  108.77 -121.37  111.02   1.1110
+IC C24   C25   C27   H27A   1.5402  111.29  -51.12  116.25   1.1110
+IC H27A  C25  *C27   H27B   1.1110  116.25  136.82  114.66   1.1110
+IC H27A  C25  *C27   H27C   1.1110  116.25 -118.20  104.68   1.1110
+IC C23   C24   C28   C29    1.5226  109.69  176.49  114.11   1.5039
+IC C29   C24  *C28   H28A   1.5039  114.11 -122.70  109.66   1.1110
+IC H28A  C24  *C28   H28B   1.1110  109.66 -121.24  113.74   1.1110
+IC C24   C28   C29   H29A   1.5069  114.11  151.34  109.11   1.1110
+IC H29A  C28  *C29   H29B   1.1110  109.11 -111.49  108.42   1.1110
+IC H29A  C28  *C29   H29C   1.1110  109.11  130.25  116.78   1.1110
+
+
+RESI STIG         0.0   !  Stigmasterol
+GROUP                   !
+ATOM C3  CRL1 0.14      !
+ATOM H3  HGA1 0.09      !
+ATOM O3  OHL -0.66      !
+ATOM H3' HOL  0.43      !
+GROUP                   !
+ATOM C4 CRL2 -0.18      !                   H26B  H26C  H27C  H27B
+ATOM H4A HGA2 0.09      !                      \ /         \ /
+ATOM H4B HGA2 0.09      !                       C26         C27
+GROUP                   !                      / \         / \
+ATOM C5 CEL1 0.00       !                   H26A  \  H25  /   H27A
+ATOM C6 CEL1 -0.15      !                          \  |  /
+ATOM H6 HEL1 0.15       !                           \ | /
+GROUP                   !                            \|/
+ATOM C7 CRL2 -0.18      !                             C25
+ATOM H7A HGA2 0.09      !                             |
+ATOM H7B HGA2 0.09      !                             |
+GROUP                   !                             |
+ATOM C8 CRL1 -0.09      !                             |
+ATOM H8 HGA1 0.09       !                             |       H28B     H29A
+GROUP                   !                             |       |        |
+ATOM C14 CRL1 -0.09     !                        H24--C24-----C28-----C29--H29B
+ATOM H14 HGA1 0.09      !                             |       |        |
+GROUP                   !                             |       H28A     H29C
+ATOM C15 CRL2 -0.18     !                             |
+ATOM H15A HGA2 0.09     !                             C23--H23
+ATOM H15B HGA2 0.09     !                             ||
+GROUP                   !                             || (trans)
+ATOM C16 CRL2 -0.18     !                             ||
+ATOM H16A HGA2 0.09     !                        H22--C22
+ATOM H16B HGA2 0.09     !                             |
+GROUP                   !                     H21A    |
+ATOM C17 CRL1 -0.09     !                     |       |
+ATOM H17 HGA1 0.09      !               H21B--C21-----C20--H20
+GROUP                   !                     |       |
+ATOM C13 CRL1 0.00      !                     H21C    |
+GROUP                   !                             |
+ATOM C18 CTL3 -0.27     !                       H18C  |
+ATOM H18A HAL3 0.09     !                       |     |       H16B
+ATOM H18B HAL3 0.09     !                 H18B--C18   |       |
+ATOM H18C HAL3 0.09     !                      / \    C17-----C16--H16A
+GROUP                   !                  H18A   \   |\      |
+ATOM C12 CRL2 -0.18     !                          \  | H17   |
+ATOM H12A HGA2 0.09     !                 H12B      \ |       | H15B
+ATOM H12B HGA2 0.09     !                    \       \|       |/
+GROUP                   !               H12A--C12-----C13     C15--H15A
+ATOM C11 CRL2 -0.18     !                    /         \     /
+ATOM H11A HGA2 0.09     !             H11B  /           \   /
+ATOM H11B HGA2 0.09     !                \ /             \ /
+GROUP                   !           H11A--C11             C14--H14
+ATOM C9 CRL1 -0.09      !                  \             /
+ATOM H9 HGA1 0.09       !           H19C    \       H8  /
+GROUP                   !            |       \       \ /
+ATOM C10 CRL1 0.00      !      H19A-C19-H19B  C9------C8
+GROUP                   !              \     / \       \
+ATOM C19 CTL3 -0.27     !         H1B   \   /   H9      \   H7A
+ATOM H19A HAL3 0.09     !         |      \ /             \  /
+ATOM H19B HAL3 0.09     !    H1A--C1------C10             C7
+ATOM H19C HAL3 0.09     !        /         \             / \
+GROUP                   ! H2A   /           \           /   H7B
+ATOM C1 CRL2 -0.18      !    \ /             \  ------ /
+ATOM H1A HGA2 0.09      !     C2              C5------C6
+ATOM H1B HGA2 0.09      !    / \             /         \
+GROUP                   ! H2B   \           /           H6
+ATOM C2 CRL2 -0.18      !        \         /
+ATOM H2A HGA2 0.09      !     H3--C3------C4--H4A
+ATOM H2B HGA2 0.09      !         |       |
+GROUP                   !         |       H4B
+ATOM C20 CTL1 -0.09     !         |
+ATOM H20 HAL1 0.09      !    H3'--O3
+GROUP                   !
+ATOM C21 CTL3 -0.27     !
+ATOM H21A HAL3 0.09     !
+ATOM H21B HAL3 0.09     !
+ATOM H21C HAL3 0.09     !
+GROUP                   !
+ATOM C22 CEL1 -0.15     !
+ATOM C23 CEL1 -0.15     !
+ATOM H22 HEL1 0.15      !
+ATOM H23 HEL1 0.15      !
+GROUP                   !
+ATOM C24 CTL1 -0.09     !
+ATOM H24 HAL1  0.09     !
+GROUP                   !
+ATOM C25 CTL1 -0.09     !
+ATOM H25 HAL1 0.09      !
+GROUP                   !
+ATOM C26 CTL3 -0.27     !
+ATOM H26A HAL3 0.09     !
+ATOM H26B HAL3 0.09     !
+ATOM H26C HAL3 0.09     !
+GROUP                   !
+ATOM C27 CTL3 -0.27     !
+ATOM H27A HAL3 0.09     !
+ATOM H27B HAL3 0.09     !
+ATOM H27C HAL3 0.09     !
+GROUP                   !
+ATOM C28 CTL2 -0.18     !
+ATOM H28A HAL2 0.09     !
+ATOM H28B HAL2 0.09     !
+GROUP                   !
+ATOM C29 CTL3 -0.27     !
+ATOM H29A HAL3 0.09     !
+ATOM H29B HAL3 0.09     !
+ATOM H29C HAL3 0.09     !
+
+BOND C3 O3 C3 H3 O3 H3'
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22
+DOUBLE C22 C23
+BOND C23 H23
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!IC table by CHARMM ic generate
+!      I      J      K     L  R(I(J/K)) T(I(JK/KJ))  PHI   T(JKL)  R(KL)
+IC C1    C2    C3    C4     1.5374  109.66   53.63  111.70   1.5357
+IC C4    C2   *C3    O3     1.4600  116.45  124.37  115.09   1.4138
+IC O3    C2   *C3    H3     1.4138  115.09  111.63  103.06   1.1110
+IC C2    C3    O3    H3'    1.5011  115.09   12.45  103.88   0.9600
+IC C2    C3    C4    C5     1.5011  116.45  -48.20  113.63   1.5551
+IC C5    C3   *C4    H4A    1.5551  113.63 -124.55  114.65   1.1110
+IC H4A   C3   *C4    H4B    1.1110  114.65 -121.73  109.77   1.1110
+IC C3    C4    C5    C10    1.4600  113.63   47.69  111.85   1.5760
+IC C10   C4   *C5    C6     1.5760  111.85 -176.22  127.17   1.3458
+IC C4    C5    C6    C7     1.5551  127.17 -173.81  128.86   1.4452
+IC C7    C5   *C6    H6     1.4452  128.86 -179.80  115.00   1.1000
+IC C5    C6    C7    C8     1.3458  128.86    1.75  111.43   1.5827
+IC C8    C6   *C7    H7A    1.5827  111.43  127.40  111.35   1.1110
+IC H7A   C6   *C7    H7B    1.1110  111.35  117.59  105.43   1.1110
+IC C6    C7    C8    C14    1.4452  111.43 -157.15  111.37   1.5222
+IC C14   C7   *C8    C9     1.5222  111.37  126.86  115.77   1.5005
+IC C9    C7   *C8    H8     1.5005  115.77  116.26  103.10   1.1110
+IC C7    C8    C14   C13    1.5827  111.37 -174.43  116.65   1.5236
+IC C13   C8   *C14   C15    1.5236  116.65  133.34  122.31   1.5523
+IC C13   C8   *C14   H14    1.5236  116.65 -111.52  101.68   1.1110
+IC C8    C14   C15   C16    1.5222  122.31 -166.78  102.64   1.5553
+IC C16   C14  *C15   H15A   1.5553  102.64 -122.90  109.69   1.1110
+IC H15A  C14  *C15   H15B   1.1110  109.69 -119.53  111.74   1.1110
+IC C14   C15   C16   C17    1.5523  102.64    5.54  107.73   1.5892
+IC C17   C15  *C16   H16A   1.5892  107.73 -125.75  115.88   1.1110
+IC H16A  C15  *C16   H16B   1.1110  115.88 -117.35  103.73   1.1110
+IC C13   C16  *C17   C20    1.5251  103.03  137.81  115.32   1.4998
+IC C13   C16  *C17   H17    1.5251  103.03 -106.00  101.80   1.1110
+IC C17   C14  *C13   C12    1.5251  102.84  118.75  106.60   1.4784
+IC C12   C14  *C13   C18    1.4784  106.60  125.19  108.76   1.5467
+IC C14   C13   C18   H18A   1.5236  108.76 -168.94  111.63   1.1110
+IC H18A  C13  *C18   H18B   1.1110  111.63 -119.95  115.77   1.1110
+IC H18A  C13  *C18   H18C   1.1110  111.63  118.51  113.11   1.1110
+IC C14   C13   C12   C11    1.5236  106.60   56.04  113.05   1.5836
+IC C11   C13  *C12   H12A   1.5836  113.05 -121.48  105.21   1.1110
+IC H12A  C13  *C12   H12B   1.1110  105.21 -122.79  112.66   1.1110
+IC C9    C12  *C11   H11A   1.5522  111.03 -120.32  104.78   1.1110
+IC H11A  C12  *C11   H11B   1.1110  104.78 -114.59  109.24   1.1110
+IC C10   C8   *C9    H9     1.5345  116.11 -111.52   94.43   1.1110
+IC C9    C5   *C10   C19    1.5345  111.76 -117.35  111.31   1.5484
+IC C19   C5   *C10   C1     1.5484  111.31 -124.33  109.05   1.5749
+IC C5    C10   C19   H19A   1.5760  111.31 -161.99  108.74   1.1110
+IC H19A  C10  *C19   H19B   1.1110  108.74 -131.18  115.95   1.1110
+IC H19A  C10  *C19   H19C   1.1110  108.74  113.77  105.26   1.1110
+IC C2    C10  *C1    H1A    1.5252  110.50 -118.40  108.36   1.1110
+IC C2    C10  *C1    H1B    1.5252  110.50  119.03  105.91   1.1110
+IC C1    C3   *C2    H2A    1.5252  111.08 -117.58  111.07   1.1110
+IC H2A   C3   *C2    H2B    1.1110  111.07 -118.37  108.64   1.1110
+IC C16   C17   C20   C22    1.5892  115.32   28.71  113.92   1.4966
+IC C22   C17  *C20   C21    1.4966  113.92  126.49  112.68   1.4791
+IC C21   C17  *C20   H20    1.4791  112.68  123.18  109.73   1.1110
+IC C17   C20   C21   H21A   1.4998  112.68 -168.75  107.07   1.1110
+IC H21A  C20  *C21   H21B   1.1110  107.07  124.22  115.92   1.1110
+IC H21A  C20  *C21   H21C   1.1110  107.07 -113.90  111.07   1.1110
+IC C17   C20   C22   C23    1.4998  113.92 -111.53  123.11   1.3675
+IC C23   C20  *C22   H22    1.3675  123.11  169.63  115.56   1.1000
+IC C20   C22   C23   C24    1.4966  123.11  165.09  127.56   1.5687
+IC C24   C22  *C23   H23    1.5687  127.56 -171.50  119.49   1.1000
+IC C22   C23   C24   C25    1.3675  127.56 -109.85  110.86   1.4914
+IC C25   C23  *C24   C28    1.4914  110.86 -116.70  112.32   1.5935
+IC C28   C23  *C24   H24    1.5935  112.32 -120.62  111.47   1.1110
+IC C23   C24   C25   C26    1.5687  110.86  -43.82  113.65   1.5159
+IC C26   C24  *C25   C27    1.5159  113.65  127.06  109.33   1.5890
+IC C26   C24  *C25   H25    1.5159  113.65 -120.79  103.04   1.1110
+IC C24   C25   C26   H26A   1.4914  113.65 -173.69  108.07   1.1110
+IC H26A  C25  *C26   H26B   1.1110  108.07 -121.53  112.72   1.1110
+IC H26A  C25  *C26   H26C   1.1110  108.07  111.96  112.42   1.1110
+IC C24   C25   C27   H27A   1.4914  109.33  -75.83  116.02   1.1110
+IC H27A  C25  *C27   H27B   1.1110  116.02 -127.41  112.98   1.1110
+IC H27A  C25  *C27   H27C   1.1110  116.02  125.01  102.34   1.1110
+IC C23   C24   C28   C29    1.5687  112.32  -64.65  114.58   1.5403
+IC C29   C24  *C28   H28A   1.5403  114.58 -111.09   99.41   1.1110
+IC H28A  C24  *C28   H28B   1.1110  99.41  -111.25  120.66   1.1110
+IC C24   C28   C29   H29A   1.5935  114.58 -171.60  114.68   1.1110
+IC H29A  C28  *C29   H29B   1.1110  114.68 -118.84  111.22   1.1110
+IC H29A  C28  *C29   H29C   1.1110  114.68  124.20  111.33   1.1110
+
+
+RESI CHSD         -1.00  ! Cholesteryl HemiSuccinate (deprotonated) Y01
+! based on CHL1 / LAU / LPPC
+GROUP
+ATOM C3   CRL1     0.17! LPPC
+ATOM H3   HGA1     0.09! LPPC
+ATOM O3   OSL     -0.49! LPPC
+ATOM C4'  CL       0.90! LPPC
+ATOM O2'  OBL     -0.63! LPPC
+ATOM C5'  CTL2    -0.22! LPPC
+ATOM H5A'  HAL2    0.09! LPPC
+ATOM H5B'  HAL2    0.09! LPPC
+GROUP
+ATOM O3'   OCL    -0.76! LAU
+ATOM O4'   OCL    -0.76! LAU
+ATOM C7'   CL      0.62! LAU
+ATOM C6'   CTL2   -0.28! LAU
+ATOM H6A'  HAL2    0.09! LAU
+ATOM H6B'  HAL2    0.09! LAU
+GROUP
+ATOM C4   CRL2    -0.18
+ATOM H4A  HGA2     0.09
+ATOM H4B  HGA2     0.09
+GROUP
+ATOM C5   CEL1     0.00
+ATOM C6   CEL1    -0.15
+ATOM H6   HEL1     0.15
+GROUP
+ATOM C7   CRL2    -0.18
+ATOM H7A  HGA2     0.09
+ATOM H7B  HGA2     0.09
+GROUP
+ATOM C8   CRL1    -0.09
+ATOM H8   HGA1     0.09
+GROUP
+ATOM C14  CRL1    -0.09
+ATOM H14  HGA1     0.09
+GROUP
+ATOM C15  CRL2    -0.18
+ATOM H15A HGA2     0.09
+ATOM H15B HGA2     0.09
+GROUP
+ATOM C16  CRL2    -0.18
+ATOM H16A HGA2     0.09
+ATOM H16B HGA2     0.09
+GROUP
+ATOM C17  CRL1    -0.09
+ATOM H17  HGA1     0.09
+GROUP
+ATOM C13  CRL1     0.00
+GROUP
+ATOM C18  CTL3    -0.27  !methyl at c13
+ATOM H18A HAL3     0.09
+ATOM H18B HAL3     0.09
+ATOM H18C HAL3     0.09
+GROUP
+ATOM C12  CRL2    -0.18
+ATOM H12A HGA2     0.09
+ATOM H12B HGA2     0.09
+GROUP
+ATOM C11  CRL2    -0.18
+ATOM H11A HGA2     0.09
+ATOM H11B HGA2     0.09
+GROUP
+ATOM C9   CRL1    -0.09
+ATOM H9   HGA1     0.09
+GROUP
+ATOM C10  CRL1     0.00
+GROUP
+ATOM C19  CTL3    -0.27  !methyl at c10
+ATOM H19A HAL3     0.09
+ATOM H19B HAL3     0.09
+ATOM H19C HAL3     0.09
+GROUP
+ATOM C1   CRL2    -0.18
+ATOM H1A  HGA2     0.09
+ATOM H1B  HGA2     0.09
+GROUP
+ATOM C2   CRL2    -0.18
+ATOM H2A  HGA2     0.09
+ATOM H2B  HGA2     0.09
+GROUP
+ATOM C20  CTL1    -0.09
+ATOM H20  HAL1     0.09
+GROUP
+ATOM C21  CTL3    -0.27
+ATOM H21A HAL3     0.09
+ATOM H21B HAL3     0.09
+ATOM H21C HAL3     0.09
+GROUP
+ATOM C22  CTL2    -0.18
+ATOM H22A HAL2     0.09
+ATOM H22B HAL2     0.09
+GROUP
+ATOM C23  CTL2    -0.18
+ATOM H23A HAL2     0.09
+ATOM H23B HAL2     0.09
+GROUP
+ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
+ATOM H24A HAL2     0.09
+ATOM H24B HAL2     0.09
+GROUP
+ATOM C25  CTL1    -0.09  !c25
+ATOM H25  HAL1     0.09
+GROUP
+ATOM C26  CTL3    -0.27  !terminal methyl, c26
+ATOM H26A HAL3     0.09
+ATOM H26B HAL3     0.09
+ATOM H26C HAL3     0.09
+GROUP
+ATOM C27  CTL3    -0.27  !terminal methyl, c27
+ATOM H27A HAL3     0.09
+ATOM H27B HAL3     0.09
+ATOM H27C HAL3     0.09
+
+BOND C3   O3   C3   H3   O3   C4'
+BOND C4'  O2'  C4'  C5'  C5'  H5A'
+BOND C5'  H5B' C5'  C6'
+BOND C6'  H6A' C6'  H6B' C6'  C7'
+BOND C7'  O3'
+DOUBLE C7' O4'
+BOND C3   C2   C2   H2A  C2   H2B
+BOND C2   C1   C1   H1A  C1   H1B
+BOND C3   C4   C4   H4A  C4   H4B
+BOND C4   C5
+BOND C5   C10
+BOND C10  C1
+BOND C10  C19  C19  H19A C19  H19B C19  H19C
+DOUBLE C5   C6
+BOND C6   H6
+BOND C6   C7   C7   H7A  C7   H7B
+BOND C7   C8   C8   H8
+BOND C8   C9   C9   H9
+BOND C9   C10
+BOND C8   C14  C14  H14
+BOND C14  C13
+BOND C13  C12  C12  H12A C12  H12B
+BOND C12  C11  C11  H11A C11  H11B
+BOND C11  C9
+BOND C13  C18  C18  H18A C18  H18B C18  H18C
+BOND C14  C15  C15  H15A C15  H15B
+BOND C15  C16  C16  H16A C16  H16B
+BOND C16  C17  C17  H17
+BOND C17  C13
+BOND C17  C20  C20  H20
+BOND C20  C21  C21  H21A C21  H21B C21  H21C
+BOND C20  C22  C22  H22A C22  H22B
+BOND C22  C23  C23  H23A C23  H23B
+BOND C23  C24  C24  H24A C24  H24B
+BOND C24  C25  C25  H25
+BOND C25  C26  C26  H26A C26  H26B C26  H26C
+BOND C25  C27  C27  H27A C27  H27B C27  H27C
+
+!ICs based on CHARMM optimized structure
+
+IC C6'    O3'    *C7'    O4'        1.5288  108.67 -179.80  126.24   1.2203
+IC O3'    C7'    C6'     C5'        1.3189  108.67 -167.94  112.47   1.5443
+IC C5'    C7'    *C6'    H6A'       1.5443  112.47 -121.71  107.41   1.1092
+IC H6A'   C7'    *C6'    H6B'       1.1092  107.41 -116.85  107.91   1.1098
+IC C7'    C6'    C5'     C4'        1.5288  112.47  179.46  112.33   1.5340
+IC C3     O3     C4'     C5'        1.4362  114.22 -174.70  108.67   1.5288
+IC C5'    O3     *C4'    O2'        1.5288  108.67 -179.80  126.24   1.2203
+IC O3     C4'    C5'     C6'        1.3189  108.67 -167.94  112.47   1.5443
+IC C6'    C4'    *C5'    H5A'       1.5443  112.47 -121.71  107.41   1.1092
+IC H5A'   C4'    *C5'    H5B'       1.1092  107.41 -116.85  107.91   1.1098
+IC C2     C3     O3      C4'        1.5380  109.70  -60.00  109.60   1.3340
+IC C1     C2     C3      C4         1.5383  110.44   55.92  110.66   1.5367
+IC C4     C2     *C3     O3         1.5367  110.66  120.28  109.14   1.4158
+IC O3     C2     *C3     H3         1.4158  109.14  118.92  109.40   1.1155
+IC C2     C3     C4      C5         1.5311  110.66  -55.96  111.70   1.5156
+IC C5     C3     *C4     H4A        1.5156  111.70  121.99  109.16   1.1099
+IC H4A    C3     *C4     H4B        1.1099  109.16  115.03  107.34   1.1142
+IC C3     C4     C5      C10        1.5367  111.70   54.04  115.09   1.5304
+IC C10    C4     *C5     C6         1.5304  115.09 -177.32  121.28   1.3432
+IC C4     C5     C6      C7         1.5156  121.28 -178.39  123.88   1.5018
+IC C7     C5     *C6     H6         1.5018  123.88  177.19  119.54   1.1001
+IC C5     C6     C7      C8         1.3432  123.88   14.50  112.36   1.5506
+IC C8     C6     *C7     H7A        1.5506  112.36  122.18  110.84   1.1114
+IC H7A    C6     *C7     H7B        1.1114  110.84  118.17  109.17   1.1124
+IC C6     C7     C8      C14        1.5018  112.36 -165.89  110.02   1.5202
+IC C14    C7     *C8     C9         1.5202  110.02  121.07  110.84   1.5327
+IC C9     C7     *C8     H8         1.5327  110.84  119.34  108.18   1.1123
+IC C7     C8     C14     C13        1.5506  110.02  179.73  115.21   1.5247
+IC C13    C8     *C14    C15        1.5247  115.21  126.69  117.86   1.5382
+IC C13    C8     *C14    H14        1.5247  115.21 -116.05  105.83   1.1205
+IC C8     C14    C15     C16        1.5202  117.86 -163.10  103.40   1.5360
+IC C16    C14    *C15    H15A       1.5360  103.40  117.45  109.62   1.1113
+IC H15A   C14    *C15    H15B       1.1113  109.62  121.32  111.94   1.1082
+IC C14    C15    C16     C17        1.5382  103.40    7.85  106.79   1.5620
+IC C17    C15    *C16    H16A       1.5620  106.79  118.96  109.25   1.1107
+IC H16A   C15    *C16    H16B       1.1107  109.25  120.76  111.65   1.1090
+IC C13    C16    *C17    C20        1.5401  104.94  132.02  112.36   1.5633
+IC C13    C16    *C17    H17        1.5401  104.94 -111.76  106.42   1.1153
+IC C17    C14    *C13    C12        1.5401  100.27  122.68  106.98   1.5408
+IC C12    C14    *C13    C18        1.5408  106.98  122.91  110.83   1.5518
+IC C14    C13    C18     H18A       1.5247  110.83   60.33  111.48   1.1077
+IC H18A   C13    *C18    H18B       1.1077  111.48  119.80  110.01   1.1086
+IC H18A   C13    *C18    H18C       1.1077  111.48 -121.00  111.71   1.1067
+IC C14    C13    C12     C11        1.5247  106.98   56.78  111.10   1.5422
+IC C11    C13    *C12    H12A       1.5422  111.10  121.37  111.21   1.1067
+IC H12A   C13    *C12    H12B       1.1067  111.21  118.82  108.68   1.1119
+IC C9     C12    *C11    H11A       1.5593  113.54  121.67  107.06   1.1093
+IC H11A   C12    *C11    H11B       1.1093  107.06  115.98  108.75   1.1100
+IC C10    C8     *C9     H9         1.5531  112.73 -114.54  104.68   1.1185
+IC C9     C5     *C10    C19        1.5531  111.91 -120.04  108.03   1.5524
+IC C19    C5     *C10    C1         1.5524  108.03 -119.87  109.26   1.5579
+IC C5     C10    C19     H19A       1.5304  108.03 -172.88  110.67   1.1082
+IC H19A   C10    *C19    H19B       1.1082  110.67  118.48  111.77   1.1080
+IC H19A   C10    *C19    H19C       1.1082  110.67 -120.66  110.97   1.1095
+IC C2     C10    *C1     H1A        1.5383  114.55  122.42  109.26   1.1104
+IC C2     C10    *C1     H1B        1.5383  114.55 -120.71  108.29   1.1134
+IC C1     C3     *C2     H2A        1.5383  110.44  121.16  109.41   1.1119
+IC H2A    C3     *C2     H2B        1.1119  109.41  118.30  109.70   1.1112
+IC C16    C17    C20     C22        1.5620  112.36   55.21  110.55   1.5476
+IC C22    C17    *C20    C21        1.5476  110.55  125.88  113.32   1.5349
+IC C21    C17    *C20    H20        1.5349  113.32  118.87  107.27   1.1157
+IC C17    C20    C21     H21A       1.5633  113.32   64.90  110.93   1.1077
+IC H21A   C20    *C21    H21B       1.1077  110.93 -121.00  110.41   1.1104
+IC H21A   C20    *C21    H21C       1.1077  110.93  118.40  111.29   1.1085
+IC C17    C20    C22     C23        1.5633  110.55 -174.59  115.12   1.5394
+IC C23    C20    *C22    H22A       1.5394  115.12  120.23  109.35   1.1116
+IC H22A   C20    *C22    H22B       1.1116  109.35  117.13  108.75   1.1121
+IC C20    C22    C23     C24        1.5476  115.12  172.50  112.25   1.5377
+IC C24    C22    *C23    H23A       1.5377  112.25  121.13  109.69   1.1108
+IC H23A   C22    *C23    H23B       1.1108  109.69  118.14  108.99   1.1129
+IC C22    C23    C24     C25        1.5394  112.25 -176.23  114.06   1.5418
+IC C25    C23    *C24    H24A       1.5418  114.06  120.56  108.44   1.1132
+IC H24A   C23    *C24    H24B       1.1132  108.44  117.11  109.39   1.1121
+IC C23    C24    C25     C26        1.5377  114.06  174.26  111.24   1.5378
+IC C26    C24    *C25    C27        1.5378  111.24  119.63  112.86   1.5381
+IC C26    C24    *C25    H25        1.5378  111.24 -119.50  108.47   1.1151
+IC C24    C25    C26     H26A       1.5418  111.24 -178.53  110.52   1.1105
+IC H26A   C25    *C26    H26B       1.1105  110.52  120.00  110.36   1.1105
+IC H26A   C25    *C26    H26C       1.1105  110.52 -120.09  110.33   1.1106
+IC C24    C25    C27     H27A       1.5418  112.86 -178.28  110.40   1.1105
+IC H27A   C25    *C27    H27B       1.1105  110.40  119.95  110.31   1.1105
+IC H27A   C25    *C27    H27C       1.1105  110.40 -119.82  110.77   1.1097
+
+
+RESI CHSP          0.00  ! Cholesteryl HemiSuccinate (protonated) Y01
+! based on CHL1 / LAUP / LPPC
+GROUP
+ATOM C3   CRL1     0.17! LPPC
+ATOM H3   HGA1     0.09! LPPC
+ATOM O3   OSL     -0.49! LPPC
+ATOM C4'  CL       0.90! LPPC
+ATOM O2'  OBL     -0.63! LPPC
+ATOM C5'  CTL2    -0.22! LPPC
+ATOM H5A'  HAL2    0.09! LPPC
+ATOM H5B'  HAL2    0.09! LPPC
+GROUP
+ATOM H31'  HOL     0.44! LAUP
+ATOM O3'   OHL    -0.61! LAUP
+ATOM O4'   OBL    -0.55! LAUP
+ATOM C7'   CL      0.75! LAUP
+ATOM C6'   CTL2   -0.21! LAUP
+ATOM H6A'  HAL2    0.09! LAUP
+ATOM H6B'  HAL2    0.09! LAUP
+GROUP
+ATOM C4   CRL2    -0.18
+ATOM H4A  HGA2     0.09
+ATOM H4B  HGA2     0.09
+GROUP
+ATOM C5   CEL1     0.00
+ATOM C6   CEL1    -0.15
+ATOM H6   HEL1     0.15
+GROUP
+ATOM C7   CRL2    -0.18
+ATOM H7A  HGA2     0.09
+ATOM H7B  HGA2     0.09
+GROUP
+ATOM C8   CRL1    -0.09
+ATOM H8   HGA1     0.09
+GROUP
+ATOM C14  CRL1    -0.09
+ATOM H14  HGA1     0.09
+GROUP
+ATOM C15  CRL2    -0.18
+ATOM H15A HGA2     0.09
+ATOM H15B HGA2     0.09
+GROUP
+ATOM C16  CRL2    -0.18
+ATOM H16A HGA2     0.09
+ATOM H16B HGA2     0.09
+GROUP
+ATOM C17  CRL1    -0.09
+ATOM H17  HGA1     0.09
+GROUP
+ATOM C13  CRL1     0.00
+GROUP
+ATOM C18  CTL3    -0.27  !methyl at c13
+ATOM H18A HAL3     0.09
+ATOM H18B HAL3     0.09
+ATOM H18C HAL3     0.09
+GROUP
+ATOM C12  CRL2    -0.18
+ATOM H12A HGA2     0.09
+ATOM H12B HGA2     0.09
+GROUP
+ATOM C11  CRL2    -0.18
+ATOM H11A HGA2     0.09
+ATOM H11B HGA2     0.09
+GROUP
+ATOM C9   CRL1    -0.09
+ATOM H9   HGA1     0.09
+GROUP
+ATOM C10  CRL1     0.00
+GROUP
+ATOM C19  CTL3    -0.27  !methyl at c10
+ATOM H19A HAL3     0.09
+ATOM H19B HAL3     0.09
+ATOM H19C HAL3     0.09
+GROUP
+ATOM C1   CRL2    -0.18
+ATOM H1A  HGA2     0.09
+ATOM H1B  HGA2     0.09
+GROUP
+ATOM C2   CRL2    -0.18
+ATOM H2A  HGA2     0.09
+ATOM H2B  HGA2     0.09
+GROUP
+ATOM C20  CTL1    -0.09
+ATOM H20  HAL1     0.09
+GROUP
+ATOM C21  CTL3    -0.27
+ATOM H21A HAL3     0.09
+ATOM H21B HAL3     0.09
+ATOM H21C HAL3     0.09
+GROUP
+ATOM C22  CTL2    -0.18
+ATOM H22A HAL2     0.09
+ATOM H22B HAL2     0.09
+GROUP
+ATOM C23  CTL2    -0.18
+ATOM H23A HAL2     0.09
+ATOM H23B HAL2     0.09
+GROUP
+ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
+ATOM H24A HAL2     0.09
+ATOM H24B HAL2     0.09
+GROUP
+ATOM C25  CTL1    -0.09  !c25
+ATOM H25  HAL1     0.09
+GROUP
+ATOM C26  CTL3    -0.27  !terminal methyl, c26
+ATOM H26A HAL3     0.09
+ATOM H26B HAL3     0.09
+ATOM H26C HAL3     0.09
+GROUP
+ATOM C27  CTL3    -0.27  !terminal methyl, c27
+ATOM H27A HAL3     0.09
+ATOM H27B HAL3     0.09
+ATOM H27C HAL3     0.09
+
+BOND C3   O3   C3   H3   O3   C4'
+BOND C4'  O2'  C4'  C5'  C5'  H5A'
+BOND C5'  H5B' C5'  C6'
+BOND C6'  H6A' C6'  H6B' C6'  C7'
+BOND C7'  O3' O3' H31'
+DOUBLE C7' O4'
+
+BOND C3   C2   C2   H2A  C2   H2B
+BOND C2   C1   C1   H1A  C1   H1B
+BOND C3   C4   C4   H4A  C4   H4B
+BOND C4   C5
+BOND C5   C10
+BOND C10  C1
+BOND C10  C19  C19  H19A C19  H19B C19  H19C
+DOUBLE C5   C6
+BOND C6   H6
+BOND C6   C7   C7   H7A  C7   H7B
+BOND C7   C8   C8   H8
+BOND C8   C9   C9   H9
+BOND C9   C10
+BOND C8   C14  C14  H14
+BOND C14  C13
+BOND C13  C12  C12  H12A C12  H12B
+BOND C12  C11  C11  H11A C11  H11B
+BOND C11  C9
+BOND C13  C18  C18  H18A C18  H18B C18  H18C
+BOND C14  C15  C15  H15A C15  H15B
+BOND C15  C16  C16  H16A C16  H16B
+BOND C16  C17  C17  H17
+BOND C17  C13
+BOND C17  C20  C20  H20
+BOND C20  C21  C21  H21A C21  H21B C21  H21C
+BOND C20  C22  C22  H22A C22  H22B
+BOND C22  C23  C23  H23A C23  H23B
+BOND C23  C24  C24  H24A C24  H24B
+BOND C24  C25  C25  H25
+BOND C25  C26  C26  H26A C26  H26B C26  H26C
+BOND C25  C27  C27  H27A C27  H27B C27  H27C
+
+!ICs based on CHARMM optimized structure
+
+IC H31'   O3'    C7'    C6'         0.9561  107.32  175.23  112.43   1.5243
+IC C6'    O3'    *C7'    O4'        1.5288  108.67 -179.80  126.24   1.2203
+IC O3'    C7'    C6'     C5'        1.3189  108.67 -167.94  112.47   1.5443
+IC C5'    C7'    *C6'    H6A'       1.5443  112.47 -121.71  107.41   1.1092
+IC H6A'   C7'    *C6'    H6B'       1.1092  107.41 -116.85  107.91   1.1098
+IC C7'    C6'    C5'     C4'        1.5288  112.47  179.46  112.33   1.5340
+IC C3     O3     C4'     C5'        1.4362  114.22 -174.70  108.67   1.5288
+IC C5'    O3     *C4'    O2'        1.5288  108.67 -179.80  126.24   1.2203
+IC O3     C4'    C5'     C6'        1.3189  108.67 -167.94  112.47   1.5443
+IC C6'    C4'    *C5'    H5A'       1.5443  112.47 -121.71  107.41   1.1092
+IC H5A'   C4'    *C5'    H5B'       1.1092  107.41 -116.85  107.91   1.1098
+IC C2     C3     O3      C4'        1.5380  109.70  -60.00  109.60   1.3340
+IC C1     C2     C3      C4         1.5383  110.44   55.92  110.66   1.5367
+IC C4     C2     *C3     O3         1.5367  110.66  120.28  109.14   1.4158
+IC O3     C2     *C3     H3         1.4158  109.14  118.92  109.40   1.1155
+IC C2     C3     C4      C5         1.5311  110.66  -55.96  111.70   1.5156
+IC C5     C3     *C4     H4A        1.5156  111.70  121.99  109.16   1.1099
+IC H4A    C3     *C4     H4B        1.1099  109.16  115.03  107.34   1.1142
+IC C3     C4     C5      C10        1.5367  111.70   54.04  115.09   1.5304
+IC C10    C4     *C5     C6         1.5304  115.09 -177.32  121.28   1.3432
+IC C4     C5     C6      C7         1.5156  121.28 -178.39  123.88   1.5018
+IC C7     C5     *C6     H6         1.5018  123.88  177.19  119.54   1.1001
+IC C5     C6     C7      C8         1.3432  123.88   14.50  112.36   1.5506
+IC C8     C6     *C7     H7A        1.5506  112.36  122.18  110.84   1.1114
+IC H7A    C6     *C7     H7B        1.1114  110.84  118.17  109.17   1.1124
+IC C6     C7     C8      C14        1.5018  112.36 -165.89  110.02   1.5202
+IC C14    C7     *C8     C9         1.5202  110.02  121.07  110.84   1.5327
+IC C9     C7     *C8     H8         1.5327  110.84  119.34  108.18   1.1123
+IC C7     C8     C14     C13        1.5506  110.02  179.73  115.21   1.5247
+IC C13    C8     *C14    C15        1.5247  115.21  126.69  117.86   1.5382
+IC C13    C8     *C14    H14        1.5247  115.21 -116.05  105.83   1.1205
+IC C8     C14    C15     C16        1.5202  117.86 -163.10  103.40   1.5360
+IC C16    C14    *C15    H15A       1.5360  103.40  117.45  109.62   1.1113
+IC H15A   C14    *C15    H15B       1.1113  109.62  121.32  111.94   1.1082
+IC C14    C15    C16     C17        1.5382  103.40    7.85  106.79   1.5620
+IC C17    C15    *C16    H16A       1.5620  106.79  118.96  109.25   1.1107
+IC H16A   C15    *C16    H16B       1.1107  109.25  120.76  111.65   1.1090
+IC C13    C16    *C17    C20        1.5401  104.94  132.02  112.36   1.5633
+IC C13    C16    *C17    H17        1.5401  104.94 -111.76  106.42   1.1153
+IC C17    C14    *C13    C12        1.5401  100.27  122.68  106.98   1.5408
+IC C12    C14    *C13    C18        1.5408  106.98  122.91  110.83   1.5518
+IC C14    C13    C18     H18A       1.5247  110.83   60.33  111.48   1.1077
+IC H18A   C13    *C18    H18B       1.1077  111.48  119.80  110.01   1.1086
+IC H18A   C13    *C18    H18C       1.1077  111.48 -121.00  111.71   1.1067
+IC C14    C13    C12     C11        1.5247  106.98   56.78  111.10   1.5422
+IC C11    C13    *C12    H12A       1.5422  111.10  121.37  111.21   1.1067
+IC H12A   C13    *C12    H12B       1.1067  111.21  118.82  108.68   1.1119
+IC C9     C12    *C11    H11A       1.5593  113.54  121.67  107.06   1.1093
+IC H11A   C12    *C11    H11B       1.1093  107.06  115.98  108.75   1.1100
+IC C10    C8     *C9     H9         1.5531  112.73 -114.54  104.68   1.1185
+IC C9     C5     *C10    C19        1.5531  111.91 -120.04  108.03   1.5524
+IC C19    C5     *C10    C1         1.5524  108.03 -119.87  109.26   1.5579
+IC C5     C10    C19     H19A       1.5304  108.03 -172.88  110.67   1.1082
+IC H19A   C10    *C19    H19B       1.1082  110.67  118.48  111.77   1.1080
+IC H19A   C10    *C19    H19C       1.1082  110.67 -120.66  110.97   1.1095
+IC C2     C10    *C1     H1A        1.5383  114.55  122.42  109.26   1.1104
+IC C2     C10    *C1     H1B        1.5383  114.55 -120.71  108.29   1.1134
+IC C1     C3     *C2     H2A        1.5383  110.44  121.16  109.41   1.1119
+IC H2A    C3     *C2     H2B        1.1119  109.41  118.30  109.70   1.1112
+IC C16    C17    C20     C22        1.5620  112.36   55.21  110.55   1.5476
+IC C22    C17    *C20    C21        1.5476  110.55  125.88  113.32   1.5349
+IC C21    C17    *C20    H20        1.5349  113.32  118.87  107.27   1.1157
+IC C17    C20    C21     H21A       1.5633  113.32   64.90  110.93   1.1077
+IC H21A   C20    *C21    H21B       1.1077  110.93 -121.00  110.41   1.1104
+IC H21A   C20    *C21    H21C       1.1077  110.93  118.40  111.29   1.1085
+IC C17    C20    C22     C23        1.5633  110.55 -174.59  115.12   1.5394
+IC C23    C20    *C22    H22A       1.5394  115.12  120.23  109.35   1.1116
+IC H22A   C20    *C22    H22B       1.1116  109.35  117.13  108.75   1.1121
+IC C20    C22    C23     C24        1.5476  115.12  172.50  112.25   1.5377
+IC C24    C22    *C23    H23A       1.5377  112.25  121.13  109.69   1.1108
+IC H23A   C22    *C23    H23B       1.1108  109.69  118.14  108.99   1.1129
+IC C22    C23    C24     C25        1.5394  112.25 -176.23  114.06   1.5418
+IC C25    C23    *C24    H24A       1.5418  114.06  120.56  108.44   1.1132
+IC H24A   C23    *C24    H24B       1.1132  108.44  117.11  109.39   1.1121
+IC C23    C24    C25     C26        1.5377  114.06  174.26  111.24   1.5378
+IC C26    C24    *C25    C27        1.5378  111.24  119.63  112.86   1.5381
+IC C26    C24    *C25    H25        1.5378  111.24 -119.50  108.47   1.1151
+IC C24    C25    C26     H26A       1.5418  111.24 -178.53  110.52   1.1105
+IC H26A   C25    *C26    H26B       1.1105  110.52  120.00  110.36   1.1105
+IC H26A   C25    *C26    H26C       1.1105  110.52 -120.09  110.33   1.1106
+IC C24    C25    C27     H27A       1.5418  112.86 -178.28  110.40   1.1105
+IC H27A   C25    *C27    H27B       1.1105  110.40  119.95  110.31   1.1105
+IC H27A   C25    *C27    H27C       1.1105  110.40 -119.82  110.77   1.1097
+
+RESI LANO          0.00  ! Lanosterol
+GROUP
+ATOM C3   CRL1     0.14
+ATOM H3   HGA1     0.09
+ATOM O3   OHL     -0.66
+ATOM H3'  HOL      0.43
+GROUP
+ATOM C4   CRL1     0.00
+GROUP
+ATOM C29  CTL3    -0.27  !methyl at c4
+ATOM H29A HAL3     0.09
+ATOM H29B HAL3     0.09
+ATOM H29C HAL3     0.09
+GROUP
+ATOM C30  CTL3    -0.27  !methyl at c4
+ATOM H30A HAL3     0.09
+ATOM H30B HAL3     0.09
+ATOM H30C HAL3     0.09
+GROUP
+ATOM C5   CRL1    -0.09
+ATOM H5   HGA1     0.09
+GROUP
+ATOM C6   CRL2    -0.18
+ATOM H6A  HGA2     0.09
+ATOM H6B  HGA2     0.09
+GROUP
+ATOM C7   CRL2    -0.18
+ATOM H7A  HGA2     0.09
+ATOM H7B  HGA2     0.09
+GROUP
+ATOM C8   CEL1     0.00
+ATOM C9   CEL1     0.00
+GROUP
+ATOM C14  CRL1     0.00
+GROUP
+ATOM C28  CTL3    -0.27  !methyl at c14
+ATOM H28A HAL3     0.09
+ATOM H28B HAL3     0.09
+ATOM H28C HAL3     0.09
+GROUP
+ATOM C15  CRL2    -0.18
+ATOM H15A HGA2     0.09
+ATOM H15B HGA2     0.09
+GROUP
+ATOM C16  CRL2    -0.18
+ATOM H16A HGA2     0.09
+ATOM H16B HGA2     0.09
+GROUP
+ATOM C17  CRL1    -0.09
+ATOM H17  HGA1     0.09
+GROUP
+ATOM C13  CRL1     0.00
+GROUP
+ATOM C18  CTL3    -0.27  !methyl at c13
+ATOM H18A HAL3     0.09
+ATOM H18B HAL3     0.09
+ATOM H18C HAL3     0.09
+GROUP
+ATOM C12  CRL2    -0.18
+ATOM H12A HGA2     0.09
+ATOM H12B HGA2     0.09
+GROUP
+ATOM C11  CRL2    -0.18
+ATOM H11A HGA2     0.09
+ATOM H11B HGA2     0.09
+GROUP
+ATOM C10  CRL1     0.00
+GROUP
+ATOM C19  CTL3    -0.27  !methyl at c10
+ATOM H19A HAL3     0.09
+ATOM H19B HAL3     0.09
+ATOM H19C HAL3     0.09
+GROUP
+ATOM C1   CRL2    -0.18
+ATOM H1A  HGA2     0.09
+ATOM H1B  HGA2     0.09
+GROUP
+ATOM C2   CRL2    -0.18
+ATOM H2A  HGA2     0.09
+ATOM H2B  HGA2     0.09
+GROUP
+ATOM C20  CTL1    -0.09
+ATOM H20  HAL1     0.09
+GROUP
+ATOM C21  CTL3    -0.27
+ATOM H21A HAL3     0.09
+ATOM H21B HAL3     0.09
+ATOM H21C HAL3     0.09
+GROUP
+ATOM C22  CTL2    -0.18
+ATOM H22A HAL2     0.09
+ATOM H22B HAL2     0.09
+GROUP
+ATOM C23  CTL2    -0.18
+ATOM H23A HAL2     0.09
+ATOM H23B HAL2     0.09
+GROUP
+ATOM C24  CEL1    -0.15  !
+ATOM H24  HEL1     0.15
+ATOM C25  CEL1     0.00  !
+GROUP
+ATOM C26  CTL3    -0.27  !terminal methyl, c26
+ATOM H26A HAL3     0.09
+ATOM H26B HAL3     0.09
+ATOM H26C HAL3     0.09
+GROUP
+ATOM C27  CTL3    -0.27  !terminal methyl, c27
+ATOM H27A HAL3     0.09
+ATOM H27B HAL3     0.09
+ATOM H27C HAL3     0.09
+
+BOND C3   O3   C3   H3   O3   H3'
+BOND C3   C2   C2   H2A  C2   H2B
+BOND C2   C1   C1   H1A  C1   H1B
+BOND C3   C4   C4   C29  C4   C30
+BOND C29  H29A C29  H29B C29  H29C
+BOND C30  H30A C30  H30B C30  H30C
+
+BOND C4   C5   C5   H5
+BOND C5   C10
+BOND C10  C1
+BOND C10  C19  C19  H19A C19  H19B C19  H19C
+DOUBLE C5   C6
+BOND C6   H6A   C6  H6B
+BOND C6   C7   C7   H7A  C7   H7B
+BOND C7   C8
+BOND C8   C9
+BOND C9   C10
+BOND C8   C14  C14  C28
+BOND C28  H28A C28  H28B C28  H28C
+BOND C14  C13
+BOND C13  C12  C12  H12A C12  H12B
+BOND C12  C11  C11  H11A C11  H11B
+BOND C11  C9
+BOND C13  C18  C18  H18A C18  H18B C18  H18C
+BOND C14  C15  C15  H15A C15  H15B
+BOND C15  C16  C16  H16A C16  H16B
+BOND C16  C17  C17  H17
+BOND C17  C13
+BOND C17  C20  C20  H20
+BOND C20  C21  C21  H21A C21  H21B C21  H21C
+BOND C20  C22  C22  H22A C22  H22B
+BOND C22  C23  C23  H23A C23  H23B
+BOND C23  C24  C24  H24
+BOND C24  C25
+BOND C25  C26  C26  H26A C26  H26B C26  H26C
+BOND C25  C27  C27  H27A C27  H27B C27  H27C
+
+!ICs based on CHARMM optimized structure
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC C1       C2       C3       C4         1.5379  111.57   54.94  113.88   1.5375
+IC C4       C2       *C3      O3         1.5375  113.88  124.95  108.35   1.4221
+IC O3       C2       *C3      H3         1.4221  108.35  115.85  107.07   1.1163
+IC C2       C3       O3       H3'        1.5364  108.35  -78.03  104.42   0.9596
+IC C2       C3       C4       C5         1.5364  113.88  -48.68  110.10   1.5534
+IC C5       C3       *C4      C29        1.5534  110.10  126.59  111.49   1.5499
+IC C3       C4       C29      H29A       1.5375  111.49   72.78  109.77   1.1105
+IC H29A     C4       *C29     H29B       1.1105  109.77  118.19  110.64   1.1087
+IC H29A     C4       *C29     H29C       1.1105  109.77 -119.77  112.38   1.1039
+IC C29      C3       *C4      C30        1.5499  111.49  117.06  105.83   1.5533
+IC C3       C4       C30      H30A       1.5375  105.83   65.64  111.02   1.1092
+IC H30A     C4       *C30     H30B       1.1092  111.02  121.58  111.29   1.1074
+IC H30A     C4       *C30     H30C       1.1092  111.02 -119.55  110.02   1.1105
+IC C3       C4       C5       C10        1.5375  110.10   47.71  117.55   1.5578
+IC C10      C4       *C5      C6         1.5578  117.55  135.37  115.98   1.5495
+IC C10      C4       *C5      H5         1.5578  117.55 -112.46  101.79   1.1235
+IC C4       C5       C6       C7         1.5534  115.98  159.48  110.48   1.5425
+IC C7       C5       *C6      H6A        1.5425  110.48  121.56  109.92   1.1094
+IC H6A      C5       *C6      H6B        1.1094  109.92  118.61  112.09   1.1081
+IC C5       C6       C7       C8         1.5495  110.48   40.00  113.33   1.5129
+IC C8       C6       *C7      H7A        1.5129  113.33  123.72  107.31   1.1117
+IC H7A      C6       *C7      H7B        1.1117  107.31  115.30  108.11   1.1120
+IC C6       C7       C8       C14        1.5425  113.33  168.47  113.96   1.5320
+IC C14      C7       *C8      C9         1.5320  113.96 -176.29  123.74   1.3578
+IC C7       C8       C14      C13        1.5129  113.96 -151.16  111.70   1.5558
+IC C13      C8       *C14     C15        1.5558  111.70  121.57  121.82   1.5430
+IC C13      C8       *C14     C28        1.5558  111.70 -120.53  102.26   1.5639
+IC C8       C14      C28      H28A       1.5320  102.26  176.95  111.99   1.1058
+IC H18A     C14      *C28     H28B       4.3458   17.73  131.76  110.21   1.1106
+IC H18A     C14      *C28     H28C       4.3458   17.73 -108.28  112.43   1.1087
+IC C8       C14      C15      C16        1.5320  121.82 -162.77  104.00   1.5424
+IC C16      C14      *C15     H15A       1.5424  104.00  117.70  110.32   1.1104
+IC H15A     C14      *C15     H15B       1.1104  110.32  120.99  112.08   1.1078
+IC C14      C15      C16      C17        1.5430  104.00   15.22  107.48   1.5685
+IC C17      C15      *C16     H16A       1.5685  107.48  120.39  108.90   1.1101
+IC H16A     C15      *C16     H16B       1.1101  108.90  119.90  111.12   1.1094
+IC C13      C16      *C17     C20        1.5488  103.63  131.30  112.17   1.5433
+IC C13      C16      *C17     H17        1.5488  103.63 -113.06  107.76   1.1134
+IC C17      C14      *C13     C12        1.5488  102.40  127.71  108.69   1.5431
+IC C12      C14      *C13     C18        1.5431  108.69  119.81  110.37   1.5636
+IC C14      C13      C18      H18A       1.5558  110.37   67.11  112.25   1.1066
+IC H18A     C13      *C18     H18B       1.1066  112.25  119.91  109.88   1.1084
+IC H18A     C13      *C18     H18C       1.1066  112.25 -121.16  112.10   1.1061
+IC C14      C13      C12      C11        1.5558  108.69   57.87  111.32   1.5581
+IC C11      C13      *C12     H12A       1.5581  111.32  120.29  111.50   1.1058
+IC H12A     C13      *C12     H12B       1.1058  111.50  117.75  109.86   1.1085
+IC C9       C12      *C11     H11A       1.5259  116.57  121.72  106.51   1.1119
+IC H11A     C12      *C11     H11B       1.1119  106.51  113.60  106.03   1.1118
+IC C9       C5       *C10     C19        1.5533  109.14 -114.53  112.75   1.5545
+IC C19      C5       *C10     C1         1.5545  112.75 -121.59  108.73   1.5515
+IC C5       C10      C19      H19A       1.5578  112.75  177.89  110.86   1.1098
+IC H19A     C10      *C19     H19B       1.1098  110.86  117.91  112.01   1.1010
+IC H19A     C10      *C19     H19C       1.1098  110.86 -120.32  111.90   1.1086
+IC C2       C10      *C1      H1A        1.5379  112.65  120.84  110.22   1.1115
+IC C2       C10      *C1      H1B        1.5379  112.65 -120.41  109.05   1.1131
+IC C1       C3       *C2      H2A        1.5379  111.57  120.49  108.71   1.1130
+IC H2A      C3       *C2      H2B        1.1130  108.71  117.09  109.90   1.1096
+IC C16      C17      C20      C22        1.5685  112.17   56.23  112.11   1.5563
+IC C22      C17      *C20     C21        1.5563  112.11  122.82  110.68   1.5441
+IC C21      C17      *C20     H20        1.5441  110.68  119.37  109.01   1.1139
+IC C17      C20      C21      H21A       1.5433  110.68   70.20  110.84   1.1067
+IC H21A     C20      *C21     H21B       1.1067  110.84 -121.32  110.48   1.1100
+IC H21A     C20      *C21     H21C       1.1067  110.84  118.50  111.04   1.1082
+IC C17      C20      C22      C23        1.5433  112.11 -164.95  113.97   1.5453
+IC C23      C20      *C22     H22A       1.5453  113.97  120.13  109.69   1.1114
+IC H22A     C20      *C22     H22B       1.1114  109.69  117.10  108.55   1.1121
+IC C20      C22      C23      C24        1.5563  113.97  174.98  111.64   1.5118
+IC C24      C22      *C23     H23A       1.5118  111.64  124.29  109.27   1.1092
+IC H23A     C22      *C23     H23B       1.1092  109.27  115.37  108.03   1.1128
+IC C22      C23      C24      C25        1.5453  111.64  114.63  128.18   1.3474
+IC C25      C23      *C24     H24        1.3474  128.18 -178.90  114.13   1.0997
+IC C23      C24      C25      C26        1.5118  128.18  179.89  122.29   1.5066
+IC C26      C24      *C25     C27        1.5066  122.29  179.78  126.47   1.5078
+IC C24      C25      C26      H26A       1.3474  122.29 -120.36  110.66   1.1110
+IC H26A     C25      *C26     H26B       1.1110  110.66  120.41  112.86   1.1122
+IC H26A     C25      *C26     H26C       1.1110  110.66 -119.16  110.66   1.1110
+IC C24      C25      C27      H27A       1.3474  126.47  119.17  110.52   1.1108
+IC H27A     C25      *C27     H27B       1.1108  110.52  118.75  110.50   1.1108
+IC H27A     C25      *C27     H27C       1.1108  110.52 -120.76  113.53   1.1099
+
+RESI CAMP            0.000  !  Campesterol
+GROU
+ATOM C3    CRL1      0.140  !
+ATOM H3    HGA1      0.090  !
+ATOM O3    OHL      -0.660  !
+ATOM H3'   HOL       0.430  !
+GROUP                        !
+ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09    !                      \ /         \ /
+ATOM H4B   HGA2      0.09    !                       C26         C27
+GROUP                        !                      / \         / \
+ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15    !                          \  |  /
+ATOM H6    HEL1      0.15    !                           \ | /
+GROUP                        !                            \|/
+ATOM C7    CRL2     -0.18    !                             C25
+ATOM H7A   HGA2      0.09    !                             |
+ATOM H7B   HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C8    CRL1     -0.09    !                             |
+ATOM H8    HGA1      0.09    !                             |       H28B
+GROUP                        !                             |       |
+ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
+ATOM H14   HGA1      0.09    !                             |       |
+GROUP                        !                             |       H28A
+ATOM C15   CRL2     -0.18    !                             |
+ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
+ATOM H15B  HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C16   CRL2     -0.18    !                             |
+ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
+ATOM H16B  HGA2      0.09    !                             |
+GROUP                        !                     H21A    |
+ATOM C17   CRL1     -0.09    !                     |       |
+ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
+GROUP                        !                     |       |
+ATOM C13   CRL1      0.00    !                     H21C    |
+GROUP                        !                             |
+ATOM C18   CTL3     -0.27    !                       H18C  |
+ATOM H18A  HAL3      0.09    !                       |     |       H16B
+ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
+GROUP                        !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18    !                          \  | H17   |
+ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09    !                    \       \|       |/
+GROUP                        !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18    !                    /         \     /
+ATOM H11A  HGA2      0.09    !             H11B  /           \   /
+ATOM H11B  HGA2      0.09    !                \ /             \ /
+GROUP                        !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09    !                  \             /
+ATOM H9    HGA1      0.09    !           H19C    \       H8  /
+GROUP                        !            |       \       \ /
+ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
+GROUP                        !              \     / \       \
+ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09    !         |      \ /             \  /
+ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09    !        /         \             / \
+GROUP                        ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09    !     C2              C5------C6
+ATOM H1B   HGA2      0.09    !    / \             /         \
+GROUP                        ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18    !        \         /
+ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09    !         |       |
+GROUP                        !         |       H4B
+ATOM C20   CTL1     -0.09    !         |
+ATOM H20   HAL1      0.09    !    BGLC-2O1
+GROUP                        !
+ATOM C21   CTL3     -0.27    !
+ATOM H21A  HAL3      0.09    !
+ATOM H21B  HAL3      0.09    !
+ATOM H21C  HAL3      0.09    !
+GROUP                        !
+ATOM C22   CTL2     -0.18    !
+ATOM H22A  HAL2      0.09    !
+ATOM H22B  HAL2      0.09    !
+GROUP                        !
+ATOM C23   CTL2     -0.18    !
+ATOM H23A  HAL2      0.09    !
+ATOM H23B  HAL2      0.09    !
+GROUP                        !
+ATOM C24   CTL1     -0.09    !
+ATOM H24   HAL1      0.09    !
+GROUP                        !
+ATOM C25   CTL1     -0.09    !
+ATOM H25   HAL1      0.09    !
+GROUP                        !
+ATOM C26   CTL3     -0.27    !
+ATOM H26A  HAL3      0.09    !
+ATOM H26B  HAL3      0.09    !
+ATOM H26C  HAL3      0.09    !
+GROUP                        !
+ATOM C27   CTL3     -0.27    !
+ATOM H27A  HAL3      0.09    !
+ATOM H27B  HAL3      0.09    !
+ATOM H27C  HAL3      0.09    !
+GROUP                        !
+ATOM C28   CTL3     -0.27    !
+ATOM H28A  HAL3      0.09    !
+ATOM H28B  HAL3      0.09    !
+ATOM H28C  HAL3      0.09    !
+
+BOND C3 O3 C3 H3 O3 H3'
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 H28C
+
+!IC table by CHARMM ic generate
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
+IC C4       C2       *C3      O3         1.5453  109.65  120.63  107.90   1.4244
+IC O3       C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
+IC C2       C3       O3       H3'        1.5311  109.14  -58.51  105.39   0.9593
+IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
+IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
+IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
+IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
+IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
+IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
+IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
+IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
+IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
+IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
+IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
+IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
+IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
+IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
+IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
+IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
+IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
+IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
+IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
+IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
+IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
+IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
+IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
+IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
+IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
+IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
+IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
+IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
+IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
+IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
+IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
+IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
+IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
+IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
+IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
+IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
+IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
+IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
+IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
+IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
+IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
+IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
+IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
+IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
+IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
+IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
+IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
+IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
+IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
+IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
+IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
+IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
+IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
+IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
+IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
+IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
+IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
+IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
+IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
+IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
+IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
+IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
+IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
+IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
+IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
+IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
+IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
+IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
+IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
+IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095
+
+RESI GSTIG           0.000  !  Stigmasteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140  !
+ATOM 2H4   HCA1      0.090  !
+ATOM 2O4   OC311    -0.650  !
+ATOM 2HO4  HCP1      0.420  !
+GROU
+ATOM 2C6   CC321     0.050  !
+ATOM 2H61  HCA2      0.090  !
+ATOM 2H62  HCA2      0.090  !
+ATOM 2O6   OC311    -0.650  !
+ATOM 2HO6  HCP1      0.420  !
+!
+GROUP                       !
+ATOM C4    CRL2     -0.18   !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09   !                      \ /         \ /
+ATOM H4B   HGA2      0.09   !                       C26         C27
+GROUP                       !                      / \         / \
+ATOM C5    CEL1      0.00   !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15   !                          \  |  /
+ATOM H6    HEL1      0.15   !                           \ | /
+GROUP                       !                            \|/
+ATOM C7    CRL2     -0.18   !                             C25
+ATOM H7A   HGA2      0.09   !                             |
+ATOM H7B   HGA2      0.09   !                             |
+GROUP                       !                             |
+ATOM C8    CRL1     -0.09   !                             |
+ATOM H8    HGA1      0.09   !                             |       H28B     H29A
+GROUP                       !                             |       |        |
+ATOM C14   CRL1     -0.09   !                        H24--C24-----C28-----C29--H29B
+ATOM H14   HGA1      0.09   !                             |       |        |
+GROUP                       !                             |       H28A     H29C
+ATOM C15   CRL2     -0.18   !                             |
+ATOM H15A  HGA2      0.09   !                             C23--H23
+ATOM H15B  HGA2      0.09   !                             ||
+GROUP                       !                             || (trans)
+ATOM C16   CRL2     -0.18   !                             ||
+ATOM H16A  HGA2      0.09   !                        H22--C22
+ATOM H16B  HGA2      0.09   !                             |
+GROUP                       !                     H21A    |
+ATOM C17   CRL1     -0.09   !                     |       |
+ATOM H17   HGA1      0.09   !               H21B--C21-----C20--H20
+GROUP                       !                     |       |
+ATOM C13   CRL1      0.00   !                     H21C    |
+GROUP                       !                             |
+ATOM C18   CTL3     -0.27   !                       H18C  |
+ATOM H18A  HAL3      0.09   !                       |     |       H16B
+ATOM H18B  HAL3      0.09   !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09   !                      / \    C17-----C16--H16A
+GROUP                       !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18   !                          \  | H17   |
+ATOM H12A  HGA2      0.09   !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09   !                    \       \|       |/
+GROUP                       !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18   !                    /         \     /
+ATOM H11A  HGA2      0.09   !             H11B  /           \   /
+ATOM H11B  HGA2      0.09   !                \ /             \ /
+GROUP                       !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09   !                  \             /
+ATOM H9    HGA1      0.09   !           H19C    \       H8  /
+GROUP                       !            |       \       \ /
+ATOM C10   CRL1      0.00   !      H19A-C19-H19B  C9------C8
+GROUP                       !              \     / \       \
+ATOM C19   CTL3     -0.27   !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09   !         |      \ /             \  /
+ATOM H19B  HAL3      0.09   !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09   !        /         \             / \
+GROUP                       ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18   !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09   !     C2              C5------C6
+ATOM H1B   HGA2      0.09   !    / \             /         \
+GROUP                       ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18   !        \         /
+ATOM H2A   HGA2      0.09   !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09   !         |       |
+GROUP                       !         |       H4B
+ATOM C20   CTL1     -0.09   !         |
+ATOM H20   HAL1      0.09   !   BGLC--2O1
+GROUP                       !
+ATOM C21   CTL3     -0.27   !
+ATOM H21A  HAL3      0.09   !
+ATOM H21B  HAL3      0.09   !
+ATOM H21C  HAL3      0.09   !
+GROUP                       !
+ATOM C22   CEL1     -0.15   !
+ATOM C23   CEL1     -0.15   !
+ATOM H22   HEL1      0.15   !
+ATOM H23   HEL1      0.15   !
+GROUP                       !
+ATOM C24   CTL1     -0.09   !
+ATOM H24   HAL1      0.09   !
+GROUP                       !
+ATOM C25   CTL1     -0.09   !
+ATOM H25   HAL1      0.09   !
+GROUP                       !
+ATOM C26   CTL3     -0.27   !
+ATOM H26A  HAL3      0.09   !
+ATOM H26B  HAL3      0.09   !
+ATOM H26C  HAL3      0.09   !
+GROUP                       !
+ATOM C27   CTL3     -0.27   !
+ATOM H27A  HAL3      0.09   !
+ATOM H27B  HAL3      0.09   !
+ATOM H27C  HAL3      0.09   !
+GROUP                       !
+ATOM C28   CTL2     -0.18   !
+ATOM H28A  HAL2      0.09   !
+ATOM H28B  HAL2      0.09   !
+GROUP                       !
+ATOM C29   CTL3     -0.27   !
+ATOM H29A  HAL3      0.09   !
+ATOM H29B  HAL3      0.09   !
+ATOM H29C  HAL3      0.09   !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22
+DOUBLE C22 C23
+BOND C23 H23
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!  I        J        K         L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1      2H1        1.4082  106.55  119.82  109.38   1.1124
+IC 2O1      2O5      *2C1      2C2        1.4082  111.67  116.36  107.22   1.5152
+IC 2O2      2C3      *2C2      2H2        1.4316  111.13 -118.01  108.36   1.1176
+IC 2O2      2C1      *2C2      2C3        1.4316  112.03 -123.93  109.74   1.5153
+IC 2O3      2C4      *2C3      2H3        1.4263  111.23  117.89  108.32   1.1182
+IC 2O3      2C2      *2C3      2C4        1.4263  111.54  123.92  110.00   1.5134
+IC 2O4      2C5      *2C4      2H4        1.4206  110.56 -118.31  108.24   1.1173
+IC 2O4      2C3      *2C4      2C5        1.4206  110.99 -122.82  110.21   1.5217
+IC 2C6      2O5      *2C5      2H5        1.5138  108.18  117.54  109.57   1.1172
+IC 2C6      2C4      *2C5      2O5        1.5138  113.09  120.32  108.94   1.4400
+IC 2O6      2H62     *2C6      2H61       1.4280  109.26 -117.67  107.74   1.1143
+IC 2O6      2C5      *2C6      2H62       1.4280  111.28 -121.27  110.07   1.1133
+IC 2O5      2C1      2C2       2C3        1.4340  107.22   60.85  109.74   1.5153
+IC 2C1      2C2      2C3       2C4        1.5152  109.74  -55.80  110.00   1.5134
+IC 2C2      2C3      2C4       2C5        1.5153  110.00   53.07  110.21   1.5217
+IC 2C3      2C4      2C5       2O5        1.5134  110.21  -55.99  108.94   1.4400
+IC 2C4      2C5      2O5       2C1        1.5217  108.94   64.09  111.80   1.4340
+IC 2C5      2O5      2C1       2C2        1.4400  111.80  -66.20  107.22   1.5152
+IC 2C4      2C5      2C6       2O6        1.5217  113.09 -178.92  111.28   1.4280
+IC 2C1      2C2      2O2       2HO2       1.5152  112.03   60.11  108.29   0.9659
+IC 2C2      2C3      2O3       2HO3       1.5153  111.54  -46.33  106.80   0.9670
+IC 2C3      2C4      2O4       2HO4       1.5134  110.99   47.37  106.95   0.9668
+IC 2C5      2C6      2O6       2HO6       1.5138  111.28  -61.50  108.65   0.9633
+IC 2O5      2C1      2O1       C1         1.4340  111.67  -54.33  137.34   3.7661
+IC 2C1      2O1      C1        C2         1.4082  137.34  156.70   21.08   1.5371
+IC C1       C2       C3        C4         1.5371  111.22   56.43  109.37   1.5455
+IC C4       C2       *C3       2O1        1.5455  109.37  120.69  108.04   1.4253
+IC 2O1      C2       *C3       H3         1.4253  108.04  119.55  108.37   1.1147
+IC C2       C3       C4        C5         1.5350  109.37  -55.81  112.53   1.5176
+IC C5       C3       *C4       H4A        1.5176  112.53 -123.22  108.97   1.1099
+IC H4A      C3       *C4       H4B        1.1099  108.97 -115.13  107.75   1.1108
+IC C3       C4       C5        C10        1.5455  112.53   53.12  115.40   1.5438
+IC C10      C4       *C5       C6         1.5438  115.40 -176.28  121.26   1.3429
+IC C4       C5       C6        C7         1.5176  121.26 -178.31  123.98   1.5025
+IC C7       C5       *C6       H6         1.5025  123.98  176.40  119.63   1.1000
+IC C5       C6       C7        C8         1.3429  123.98   12.38  112.89   1.5527
+IC C8       C6       *C7       H7A        1.5527  112.89  121.53  110.45   1.1115
+IC H7A      C6       *C7       H7B        1.1115  110.45  117.84  109.10   1.1115
+IC C6       C7       C8        C14        1.5025  112.89 -164.85  110.03   1.5227
+IC C14      C7       *C8       C9         1.5227  110.03  121.39  110.94   1.5337
+IC C9       C7       *C8       H8         1.5337  110.94  119.38  107.63   1.1118
+IC C7       C8       C14       C13        1.5527  110.03  179.54  115.32   1.5275
+IC C13      C8       *C14      C15        1.5275  115.32  126.70  117.67   1.5386
+IC C13      C8       *C14      H14        1.5275  115.32 -116.33  105.81   1.1209
+IC C8       C14      C15       C16        1.5227  117.67 -163.04  103.62   1.5358
+IC C16      C14      *C15      H15A       1.5358  103.62 -121.30  112.12   1.1083
+IC H15A     C14      *C15      H15B       1.1083  112.12 -121.27  109.56   1.1113
+IC C14      C15      C16       C17        1.5386  103.62    8.04  106.92   1.5662
+IC C17      C15      *C16      H16A       1.5662  106.92 -120.24  111.60   1.1092
+IC H16A     C15      *C16      H16B       1.1092  111.60 -120.18  108.88   1.1109
+IC C13      C16      *C17      C20        1.5478  104.79  130.71  112.66   1.5387
+IC C13      C16      *C17      H17        1.5478  104.79 -111.64  106.17   1.1167
+IC C17      C14      *C13      C12        1.5478  100.43  123.51  107.00   1.5418
+IC C12      C14      *C13      C18        1.5418  107.00  122.03  110.81   1.5518
+IC C14      C13      C18       H18A       1.5275  110.81 -177.29  109.98   1.1094
+IC H18A     C13      *C18      H18B       1.1094  109.98 -120.23  111.53   1.1079
+IC H18A     C13      *C18      H18C       1.1094  109.98  118.88  111.60   1.1063
+IC C14      C13      C12       C11        1.5275  107.00   56.66  111.18   1.5441
+IC C11      C13      *C12      H12A       1.5441  111.18 -120.09  108.92   1.1115
+IC H12A     C13      *C12      H12B       1.1115  108.92 -118.98  110.96   1.1067
+IC C9       C12      *C11      H11A       1.5603  113.67 -122.37  108.57   1.1100
+IC H11A     C12      *C11      H11B       1.1100  108.57 -115.76  107.19   1.1089
+IC C10      C8       *C9       H9         1.5560  112.59 -114.63  104.65   1.1190
+IC C9       C5       *C10      C19        1.5560  111.79 -119.90  107.64   1.5524
+IC C19      C5       *C10      C1         1.5524  107.64 -119.57  109.25   1.5578
+IC C5       C10      C19       H19A       1.5438  107.64 -173.05  110.73   1.1081
+IC H19A     C10      *C19      H19B       1.1081  110.73 -120.63  110.96   1.1093
+IC H19A     C10      *C19      H19C       1.1081  110.73  118.61  111.72   1.1085
+IC C2       C10      *C1       H1A        1.5371  114.81 -120.93  108.55   1.1130
+IC C2       C10      *C1       H1B        1.5371  114.81  122.15  109.09   1.1107
+IC C1       C3       *C2       H2A        1.5371  111.22 -120.96  108.79   1.1118
+IC H2A      C3       *C2       H2B        1.1118  108.79 -117.39  109.29   1.1116
+IC C16      C17      C20       C22        1.5662  112.66   48.93  111.40   1.5180
+IC C22      C17      *C20      C21        1.5180  111.40  120.24  111.36   1.5450
+IC C21      C17      *C20      H20        1.5450  111.36  119.42  109.26   1.1133
+IC C17      C20      C21       H21A       1.5387  111.36 -171.73  111.02   1.1117
+IC H21A     C20      *C21      H21B       1.1117  111.02  120.92  111.09   1.1102
+IC H21A     C20      *C21      H21C       1.1117  111.02 -118.18  110.39   1.1071
+IC C17      C20      C22       C23        1.5387  111.40 -118.47  123.96   1.3455
+IC C23      C20      *C22      H22        1.3455  123.96  179.62  116.24   1.1000
+IC C20      C22      C23       C24        1.5180  123.96  179.75  126.04   1.5179
+IC C24      C22      *C23      H23        1.5179  126.04  179.50  118.88   1.0997
+IC C22      C23      C24       C25        1.3455  126.04 -110.01  113.50   1.5322
+IC C25      C23      *C24      C28        1.5322  113.50 -125.82  109.81   1.5529
+IC C28      C23      *C24      H24        1.5529  109.81 -115.87  109.35   1.1169
+IC C23      C24      C25       C26        1.5179  113.50  -56.22  112.16   1.5433
+IC C26      C24      *C25      C27        1.5433  112.16  124.15  109.87   1.5414
+IC C26      C24      *C25      H25        1.5433  112.16 -118.83  107.75   1.1161
+IC C24      C25      C26       H26A       1.5322  112.16 -177.11  109.78   1.1106
+IC H26A     C25      *C26      H26B       1.1106  109.78 -119.05  110.91   1.1096
+IC H26A     C25      *C26      H26C       1.1106  109.78  119.65  111.18   1.1090
+IC C24      C25      C27       H27A       1.5322  109.87  -64.62  110.65   1.1094
+IC H27A     C25      *C27      H27B       1.1094  110.65 -119.49  110.05   1.1105
+IC H27A     C25      *C27      H27C       1.1094  110.65  120.55  110.58   1.1100
+IC C23      C24      C28       C29        1.5179  109.81  -65.13  113.73   1.5348
+IC C29      C24      *C28      H28A       1.5348  113.73 -120.35  107.89   1.1136
+IC H28A     C24      *C28      H28B       1.1136  107.89 -116.65  110.07   1.1121
+IC C24      C28      C29       H29A       1.5529  113.73 -178.57  110.40   1.1110
+IC H29A     C28      *C29      H29B       1.1110  110.40 -119.92  110.93   1.1108
+IC H29A     C28      *C29      H29C       1.1110  110.40  119.92  110.42   1.1109
+
+RESI GSITO           0.000  !  Sitosteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140
+ATOM 2H4   HCA1      0.090
+ATOM 2O4   OC311    -0.650
+ATOM 2HO4  HCP1      0.420
+GROU
+ATOM 2C6   CC321     0.050
+ATOM 2H61  HCA2      0.090
+ATOM 2H62  HCA2      0.090
+ATOM 2O6   OC311    -0.650
+ATOM 2HO6  HCP1      0.420
+                             !
+GROUP                        !
+ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09    !                      \ /         \ /
+ATOM H4B   HGA2      0.09    !                       C26         C27
+GROUP                        !                      / \         / \
+ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15    !                          \  |  /
+ATOM H6    HEL1      0.15    !                           \ | /
+GROUP                        !                            \|/
+ATOM C7    CRL2     -0.18    !                             C25
+ATOM H7A   HGA2      0.09    !                             |
+ATOM H7B   HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C8    CRL1     -0.09    !                             |
+ATOM H8    HGA1      0.09    !                             |       H28B     H29A
+GROUP                        !                             |       |        |
+ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----C29--H29B
+ATOM H14   HGA1      0.09    !                             |       |        |
+GROUP                        !                             |       H28A     H29C
+ATOM C15   CRL2     -0.18    !                             |
+ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
+ATOM H15B  HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C16   CRL2     -0.18    !                             |
+ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
+ATOM H16B  HGA2      0.09    !                             |
+GROUP                        !                     H21A    |
+ATOM C17   CRL1     -0.09    !                     |       |
+ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
+GROUP                        !                     |       |
+ATOM C13   CRL1      0.00    !                     H21C    |
+GROUP                        !                             |
+ATOM C18   CTL3     -0.27    !                       H18C  |
+ATOM H18A  HAL3      0.09    !                       |     |       H16B
+ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
+GROUP                        !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18    !                          \  | H17   |
+ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09    !                    \       \|       |/
+GROUP                        !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18    !                    /         \     /
+ATOM H11A  HGA2      0.09    !             H11B  /           \   /
+ATOM H11B  HGA2      0.09    !                \ /             \ /
+GROUP                        !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09    !                  \             /
+ATOM H9    HGA1      0.09    !           H19C    \       H8  /
+GROUP                        !            |       \       \ /
+ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
+GROUP                        !              \     / \       \
+ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09    !         |      \ /             \  /
+ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09    !        /         \             / \
+GROUP                        ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09    !     C2              C5------C6
+ATOM H1B   HGA2      0.09    !    / \             /         \
+GROUP                        ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18    !        \         /
+ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09    !         |       |
+GROUP                        !         |       H4B
+ATOM C20   CTL1     -0.09    !         |
+ATOM H20   HAL1      0.09    !    BGLC-2O1
+GROUP                        !
+ATOM C21   CTL3     -0.27    !
+ATOM H21A  HAL3      0.09    !
+ATOM H21B  HAL3      0.09    !
+ATOM H21C  HAL3      0.09    !
+GROUP                        !
+ATOM C22   CTL2     -0.18    !
+ATOM H22A  HAL2      0.09    !
+ATOM H22B  HAL2      0.09    !
+GROUP                        !
+ATOM C23   CTL2     -0.18    !
+ATOM H23A  HAL2      0.09    !
+ATOM H23B  HAL2      0.09    !
+GROUP                        !
+ATOM C24   CTL1     -0.09    !
+ATOM H24   HAL1      0.09    !
+GROUP                        !
+ATOM C25   CTL1     -0.09    !
+ATOM H25   HAL1      0.09    !
+GROUP                        !
+ATOM C26   CTL3     -0.27    !
+ATOM H26A  HAL3      0.09    !
+ATOM H26B  HAL3      0.09    !
+ATOM H26C  HAL3      0.09    !
+GROUP                        !
+ATOM C27   CTL3     -0.27    !
+ATOM H27A  HAL3      0.09    !
+ATOM H27B  HAL3      0.09    !
+ATOM H27C  HAL3      0.09    !
+GROUP                        !
+ATOM C28   CTL2     -0.18    !
+ATOM H28A  HAL2      0.09    !
+ATOM H28B  HAL2      0.09    !
+GROUP                        !
+ATOM C29   CTL3     -0.27    !
+ATOM H29A  HAL3      0.09    !
+ATOM H29B  HAL3      0.09    !
+ATOM H29C  HAL3      0.09    !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!IC table by CHARMM ic generate
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1     2H1        1.4086  106.58  119.78  109.70   1.1127
+IC 2O1      2O5      *2C1     2C2        1.4086  111.50  116.31  107.24   1.5145
+IC 2O2      2C3      *2C2     2H2        1.4309  111.16 -118.10  108.26   1.1178
+IC 2O2      2C1      *2C2     2C3        1.4309  111.83 -123.96  109.91   1.5160
+IC 2O3      2C4      *2C3     2H3        1.4264  111.26  117.90  108.28   1.1180
+IC 2O3      2C2      *2C3     2C4        1.4264  111.39  124.02  110.24   1.5140
+IC 2O4      2C5      *2C4     2H4        1.4206  110.57 -118.28  108.31   1.1169
+IC 2O4      2C3      *2C4     2C5        1.4206  111.09 -122.77  110.01   1.5205
+IC 2C6      2O5      *2C5     2H5        1.5136  108.21  117.45  109.71   1.1170
+IC 2C6      2C4      *2C5     2O5        1.5136  113.45  120.27  108.47   1.4393
+IC 2O6      2H62     *2C6     2H61       1.4279  109.33 -117.59  107.84   1.1144
+IC 2O6      2C5      *2C6     2H62       1.4279  111.19 -121.35  110.14   1.1132
+IC 2O5      2C1      2C2      2C3        1.4337  107.24   59.91  109.91   1.5160
+IC 2C1      2C2      2C3      2C4        1.5145  109.91  -55.07  110.24   1.5140
+IC 2C2      2C3      2C4      2C5        1.5160  110.24   53.20  110.01   1.5205
+IC 2C3      2C4      2C5      2O5        1.5140  110.01  -56.74  108.47   1.4393
+IC 2C4      2C5      2O5      2C1        1.5205  108.47   65.03  111.89   1.4337
+IC 2C5      2O5      2C1      2C2        1.4393  111.89  -66.32  107.24   1.5145
+IC 2C4      2C5      2C6      2O6        1.5205  113.45 -179.58  111.19   1.4279
+IC 2C1      2C2      2O2      2HO2       1.5145  111.83   57.17  108.21   0.9664
+IC 2C2      2C3      2O3      2HO3       1.5160  111.39  -46.46  106.75   0.9668
+IC 2C3      2C4      2O4      2HO4       1.5140  111.09   48.02  106.84   0.9668
+IC 2C5      2C6      2O6      2HO6       1.5136  111.19  -61.09  108.59   0.9641
+IC 2O5      2C1      2O1      C1         1.4337  111.50  -50.94  135.49   3.7640
+IC 2C1      2O1      C1       C2         1.4086  135.49  153.50   21.51   1.5370
+IC C1       C2       C3       C4         1.5370  110.69   58.03  109.37   1.5438
+IC C4       C2       *C3      2O1        1.5438  109.37  120.84  108.43   1.4242
+IC 2O1      C2       *C3      H3         1.4242  108.43  119.65  108.03   1.1150
+IC C2       C3       C4       C5         1.5346  109.37  -57.91  111.47   1.5170
+IC C5       C3       *C4      H4A        1.5170  111.47  121.54  108.05   1.1109
+IC H4A      C3       *C4      H4B        1.1109  108.05  115.31  109.17   1.1101
+IC C3       C4       C5       C10        1.5438  111.47   54.17  115.36   1.5443
+IC C10      C4       *C5      C6         1.5443  115.36 -175.94  121.16   1.3423
+IC C4       C5       C6       C7         1.5170  121.16 -179.24  124.02   1.5009
+IC C7       C5       *C6      H6         1.5009  124.02  176.94  119.62   1.1000
+IC C5       C6       C7       C8         1.3423  124.02   12.78  113.03   1.5521
+IC C8       C6       *C7      H7A        1.5521  113.03  121.71  110.54   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.54  117.75  108.96   1.1120
+IC C6       C7       C8       C14        1.5009  113.03 -163.53  109.73   1.5222
+IC C14      C7       *C8      C9         1.5222  109.73  120.73  111.37   1.5329
+IC C9       C7       *C8      H8         1.5329  111.37  119.62  107.82   1.1119
+IC C7       C8       C14      C13        1.5521  109.73 -179.43  115.72   1.5283
+IC C13      C8       *C14     C15        1.5283  115.72  127.34  117.83   1.5374
+IC C13      C8       *C14     H14        1.5283  115.72 -116.17  105.54   1.1214
+IC C8       C14      C15      C16        1.5222  117.83 -165.39  103.20   1.5349
+IC C16      C14      *C15     H15A       1.5349  103.20  117.56  109.64   1.1113
+IC H15A     C14      *C15     H15B       1.1113  109.64  121.37  112.24   1.1083
+IC C14      C15      C16      C17        1.5374  103.20    9.72  107.00   1.5661
+IC C17      C15      *C16     H16A       1.5661  107.00  119.65  109.17   1.1107
+IC H16A     C15      *C16     H16B       1.1107  109.17  120.30  111.32   1.1096
+IC C13      C16      *C17     C20        1.5485  104.97  131.98  112.00   1.5386
+IC C13      C16      *C17     H17        1.5485  104.97 -111.67  106.39   1.1162
+IC C17      C14      *C13     C12        1.5485  100.03  123.06  106.97   1.5441
+IC C12      C14      *C13     C18        1.5441  106.97  122.35  110.64   1.5517
+IC C14      C13      C18      H18A       1.5283  110.64   61.74  111.64   1.1075
+IC H18A     C13      *C18     H18B       1.1075  111.64  120.19  110.30   1.1084
+IC H18A     C13      *C18     H18C       1.1075  111.64 -120.87  111.30   1.1069
+IC C14      C13      C12      C11        1.5283  106.97   55.20  111.51   1.5439
+IC C11      C13      *C12     H12A       1.5439  111.51  121.23  111.14   1.1070
+IC H12A     C13      *C12     H12B       1.1070  111.14  118.82  108.77   1.1116
+IC C9       C12      *C11     H11A       1.5592  113.50  121.62  107.29   1.1094
+IC H11A     C12      *C11     H11B       1.1094  107.29  116.00  108.61   1.1099
+IC C10      C8       *C9      H9         1.5554  113.11 -114.76  104.73   1.1188
+IC C9       C5       *C10     C19        1.5554  111.93 -119.86  107.51   1.5512
+IC C19      C5       *C10     C1         1.5512  107.51 -119.45  109.51   1.5588
+IC C5       C10      C19      H19A       1.5443  107.51 -173.24  110.71   1.1083
+IC H19A     C10      *C19     H19B       1.1083  110.71  118.50  111.65   1.1085
+IC H19A     C10      *C19     H19C       1.1083  110.71 -120.67  110.86   1.1094
+IC C2       C10      *C1      H1A        1.5370  114.77  122.47  109.21   1.1105
+IC C2       C10      *C1      H1B        1.5370  114.77 -120.63  108.52   1.1131
+IC C1       C3       *C2      H2A        1.5370  110.69  121.34  109.33   1.1116
+IC H2A      C3       *C2      H2B        1.1116  109.33  117.64  109.00   1.1114
+IC C16      C17      C20      C22        1.5661  112.00   58.66  111.73   1.5542
+IC C22      C17      *C20     C21        1.5542  111.73  122.55  111.07   1.5436
+IC C21      C17      *C20     H20        1.5436  111.07  119.26  108.60   1.1144
+IC C17      C20      C21      H21A       1.5386  111.07   67.86  110.94   1.1070
+IC H21A     C20      *C21     H21B       1.1070  110.94 -121.27  110.40   1.1100
+IC H21A     C20      *C21     H21C       1.1070  110.94  118.68  110.85   1.1086
+IC C17      C20      C22      C23        1.5386  111.73 -163.83  114.17   1.5426
+IC C23      C20      *C22     H22A       1.5426  114.17  119.51  110.42   1.1113
+IC H22A     C20      *C22     H22B       1.1113  110.42  117.00  108.07   1.1100
+IC C20      C22      C23      C24        1.5542  114.17 -178.59  113.43   1.5532
+IC C24      C22      *C23     H23A       1.5532  113.43  121.74  110.70   1.1096
+IC H23A     C22      *C23     H23B       1.1096  110.70  116.73  106.96   1.1100
+IC C22      C23      C24      C25        1.5426  113.43 -156.26  113.80   1.5315
+IC C25      C23      *C24     C28        1.5315  113.80 -128.11  110.23   1.5545
+IC C28      C23      *C24     H24        1.5545  110.23 -115.05  106.66   1.1168
+IC C23      C24      C25      C26        1.5532  113.80  -53.81  111.63   1.5412
+IC C26      C24      *C25     C27        1.5412  111.63  124.26  110.09   1.5431
+IC C26      C24      *C25     H25        1.5412  111.63 -119.14  108.49   1.1146
+IC C24      C25      C26      H26A       1.5315  111.63  -56.68  110.96   1.1089
+IC H26A     C25      *C26     H26B       1.1089  110.96  121.13  110.95   1.1095
+IC H26A     C25      *C26     H26C       1.1089  110.96 -119.50  109.85   1.1108
+IC C24      C25      C27      H27A       1.5315  110.09  -65.94  111.26   1.1086
+IC H27A     C25      *C27     H27B       1.1086  111.26  120.86  110.57   1.1102
+IC H27A     C25      *C27     H27C       1.1086  111.26 -119.47  109.95   1.1105
+IC C23      C24      C28      C29        1.5532  110.23 -167.78  114.60   1.5345
+IC C29      C24      *C28     H28A       1.5345  114.60 -123.72  109.46   1.1108
+IC H28A     C24      *C28     H28B       1.1108  109.46 -116.03  108.33   1.1120
+IC C24      C28      C29      H29A       1.5545  114.60  172.32  110.15   1.1115
+IC H29A     C28      *C29     H29B       1.1115  110.15 -119.54  110.35   1.1109
+IC H29A     C28      *C29     H29C       1.1115  110.15  119.71  111.31   1.1100
+
+RESI GCAMP           0.000  !  Campesteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140
+ATOM 2H4   HCA1      0.090
+ATOM 2O4   OC311    -0.650
+ATOM 2HO4  HCP1      0.420
+GROU
+ATOM 2C6   CC321     0.050
+ATOM 2H61  HCA2      0.090
+ATOM 2H62  HCA2      0.090
+ATOM 2O6   OC311    -0.650
+ATOM 2HO6  HCP1      0.420
+GROUP                        !
+ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09    !                      \ /         \ /
+ATOM H4B   HGA2      0.09    !                       C26         C27
+GROUP                        !                      / \         / \
+ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15    !                          \  |  /
+ATOM H6    HEL1      0.15    !                           \ | /
+GROUP                        !                            \|/
+ATOM C7    CRL2     -0.18    !                             C25
+ATOM H7A   HGA2      0.09    !                             |
+ATOM H7B   HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C8    CRL1     -0.09    !                             |
+ATOM H8    HGA1      0.09    !                             |       H28B
+GROUP                        !                             |       |
+ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
+ATOM H14   HGA1      0.09    !                             |       |
+GROUP                        !                             |       H28A
+ATOM C15   CRL2     -0.18    !                             |
+ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
+ATOM H15B  HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C16   CRL2     -0.18    !                             |
+ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
+ATOM H16B  HGA2      0.09    !                             |
+GROUP                        !                     H21A    |
+ATOM C17   CRL1     -0.09    !                     |       |
+ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
+GROUP                        !                     |       |
+ATOM C13   CRL1      0.00    !                     H21C    |
+GROUP                        !                             |
+ATOM C18   CTL3     -0.27    !                       H18C  |
+ATOM H18A  HAL3      0.09    !                       |     |       H16B
+ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
+GROUP                        !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18    !                          \  | H17   |
+ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09    !                    \       \|       |/
+GROUP                        !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18    !                    /         \     /
+ATOM H11A  HGA2      0.09    !             H11B  /           \   /
+ATOM H11B  HGA2      0.09    !                \ /             \ /
+GROUP                        !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09    !                  \             /
+ATOM H9    HGA1      0.09    !           H19C    \       H8  /
+GROUP                        !            |       \       \ /
+ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
+GROUP                        !              \     / \       \
+ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09    !         |      \ /             \  /
+ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09    !        /         \             / \
+GROUP                        ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09    !     C2              C5------C6
+ATOM H1B   HGA2      0.09    !    / \             /         \
+GROUP                        ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18    !        \         /
+ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09    !         |       |
+GROUP                        !         |       H4B
+ATOM C20   CTL1     -0.09    !         |
+ATOM H20   HAL1      0.09    !    BGLC-2O1
+GROUP                        !
+ATOM C21   CTL3     -0.27    !
+ATOM H21A  HAL3      0.09    !
+ATOM H21B  HAL3      0.09    !
+ATOM H21C  HAL3      0.09    !
+GROUP                        !
+ATOM C22   CTL2     -0.18    !
+ATOM H22A  HAL2      0.09    !
+ATOM H22B  HAL2      0.09    !
+GROUP                        !
+ATOM C23   CTL2     -0.18    !
+ATOM H23A  HAL2      0.09    !
+ATOM H23B  HAL2      0.09    !
+GROUP                        !
+ATOM C24   CTL1     -0.09    !
+ATOM H24   HAL1      0.09    !
+GROUP                        !
+ATOM C25   CTL1     -0.09    !
+ATOM H25   HAL1      0.09    !
+GROUP                        !
+ATOM C26   CTL3     -0.27    !
+ATOM H26A  HAL3      0.09    !
+ATOM H26B  HAL3      0.09    !
+ATOM H26C  HAL3      0.09    !
+GROUP                        !
+ATOM C27   CTL3     -0.27    !
+ATOM H27A  HAL3      0.09    !
+ATOM H27B  HAL3      0.09    !
+ATOM H27C  HAL3      0.09    !
+GROUP                        !
+ATOM C28   CTL3     -0.27    !
+ATOM H28A  HAL3      0.09    !
+ATOM H28B  HAL3      0.09    !
+ATOM H28C  HAL3      0.09    !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6        2O6   2HO6
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 H28C
+
+!IC table by CHARMM ic generate
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1     2H1        1.4081  105.94  119.70  109.70   1.1126
+IC 2O1      2O5      *2C1     2C2        1.4081  111.59  115.71  107.43   1.5153
+IC 2O2      2C3      *2C2     2H2        1.4311  111.09 -117.96  108.21   1.1180
+IC 2O2      2C1      *2C2     2C3        1.4311  111.92 -124.07  110.09   1.5154
+IC 2O3      2C4      *2C3     2H3        1.4265  111.26  117.96  108.34   1.1180
+IC 2O3      2C2      *2C3     2C4        1.4265  111.37  123.92  110.13   1.5136
+IC 2O4      2C5      *2C4     2H4        1.4207  110.62 -118.26  108.28   1.1169
+IC 2O4      2C3      *2C4     2C5        1.4207  111.06 -122.85  110.07   1.5215
+IC 2C6      2O5      *2C5     2H5        1.5134  108.13  117.49  109.70   1.1170
+IC 2C6      2C4      *2C5     2O5        1.5134  113.26  120.21  108.72   1.4397
+IC 2O6      2H62     *2C6     2H61       1.4290  109.32 -117.58  107.85   1.1139
+IC 2O6      2C5      *2C6     2H62       1.4290  111.28 -121.36  110.08   1.1132
+IC 2O5      2C1      2C2      2C3        1.4333  107.43   59.78  110.09   1.5154
+IC 2C1      2C2      2C3      2C4        1.5153  110.09  -55.03  110.13   1.5136
+IC 2C2      2C3      2C4      2C5        1.5154  110.13   53.14  110.07   1.5215
+IC 2C3      2C4      2C5      2O5        1.5136  110.07  -56.65  108.72   1.4397
+IC 2C4      2C5      2O5      2C1        1.5215  108.72   64.59  111.89   1.4333
+IC 2C5      2O5      2C1      2C2        1.4397  111.89  -65.79  107.43   1.5153
+IC 2C4      2C5      2C6      2O6        1.5215  113.26 -179.49  111.28   1.4290
+IC 2C1      2C2      2O2      2HO2       1.5153  111.92   58.40  108.23   0.9665
+IC 2C2      2C3      2O3      2HO3       1.5154  111.37  -45.84  106.80   0.9671
+IC 2C3      2C4      2O4      2HO4       1.5136  111.06   47.66  106.88   0.9667
+IC 2C5      2C6      2O6      2HO6       1.5134  111.28  -61.57  108.71   0.9628
+IC 2O5      2C1      2O1      C1         1.4333  111.59  -53.54  137.42   3.7630
+IC 2C1      2O1      C1       C2         1.4081  137.42  154.47   21.06   1.5364
+IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
+IC C4       C2       *C3      2O1        1.5453  109.65  120.63  107.90   1.4244
+IC 2O1      C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
+IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
+IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
+IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
+IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
+IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
+IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
+IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
+IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
+IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
+IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
+IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
+IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
+IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
+IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
+IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
+IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
+IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
+IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
+IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
+IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
+IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
+IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
+IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
+IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
+IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
+IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
+IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
+IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
+IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
+IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
+IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
+IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
+IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
+IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
+IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
+IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
+IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
+IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
+IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
+IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
+IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
+IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
+IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
+IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
+IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
+IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
+IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
+IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
+IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
+IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
+IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
+IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
+IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
+IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
+IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
+IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
+IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
+IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
+IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
+IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
+IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
+IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
+IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
+IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
+IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
+IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
+IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
+IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
+IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
+IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095
+
+RESI PGSTIG          0.000  ! 16:0 palmitoyl stigmasteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140  !
+ATOM 2H4   HCA1      0.090  !
+ATOM 2O4   OC311    -0.650  !
+ATOM 2HO4  HCP1      0.420  !
+GROU
+ATOM 2C6   CC321     0.080  !
+ATOM 2H61  HCA2      0.090  !
+ATOM 2H62  HCA2      0.090  !
+ATOM 2O6   OSL      -0.490  !
+ATOM 3C1   CL        0.90   !           O1=C1
+ATOM 3O1   OBL      -0.63   !               |
+ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
+ATOM 3H2A  HAL2      0.09   !               |
+ATOM 3H2B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
+ATOM 3H3A  HAL2      0.09   !               |
+ATOM 3H3B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
+ATOM 3H4A  HAL2      0.09   !               |
+ATOM 3H4B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
+ATOM 3H5A  HAL2      0.09   !               |
+ATOM 3H5B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
+ATOM 3H6A  HAL2      0.09   !               |
+ATOM 3H6B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
+ATOM 3H7A  HAL2      0.09   !               |
+ATOM 3H7B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
+ATOM 3H8A  HAL2      0.09   !               |
+ATOM 3H8B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
+ATOM 3H9A  HAL2      0.09   !               |
+ATOM 3H9B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
+ATOM 3H10A HAL2      0.09   !               |
+ATOM 3H10B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
+ATOM 3H11A HAL2      0.09   !               |
+ATOM 3H11B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
+ATOM 3H12A HAL2      0.09   !               |
+ATOM 3H12B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
+ATOM 3H13A HAL2      0.09   !               |
+ATOM 3H13B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
+ATOM 3H14A HAL2      0.09   !               |
+ATOM 3H14B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
+ATOM 3H15A HAL2      0.09   !               |
+ATOM 3H15B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
+ATOM 3H16A HAL3      0.09   !               |
+ATOM 3H16B HAL3      0.09   !             H16C
+ATOM 3H16C HAL3      0.09   !
+!
+GROUP                       !
+ATOM C4    CRL2     -0.18   !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09   !                      \ /         \ /
+ATOM H4B   HGA2      0.09   !                       C26         C27
+GROUP                       !                      / \         / \
+ATOM C5    CEL1      0.00   !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15   !                          \  |  /
+ATOM H6    HEL1      0.15   !                           \ | /
+GROUP                       !                            \|/
+ATOM C7    CRL2     -0.18   !                             C25
+ATOM H7A   HGA2      0.09   !                             |
+ATOM H7B   HGA2      0.09   !                             |
+GROUP                       !                             |
+ATOM C8    CRL1     -0.09   !                             |
+ATOM H8    HGA1      0.09   !                             |       H28B     H29A
+GROUP                       !                             |       |        |
+ATOM C14   CRL1     -0.09   !                        H24--C24-----C28-----C29--H29B
+ATOM H14   HGA1      0.09   !                             |       |        |
+GROUP                       !                             |       H28A     H29C
+ATOM C15   CRL2     -0.18   !                             |
+ATOM H15A  HGA2      0.09   !                             C23--H23
+ATOM H15B  HGA2      0.09   !                             ||
+GROUP                       !                             || (trans)
+ATOM C16   CRL2     -0.18   !                             ||
+ATOM H16A  HGA2      0.09   !                        H22--C22
+ATOM H16B  HGA2      0.09   !                             |
+GROUP                       !                     H21A    |
+ATOM C17   CRL1     -0.09   !                     |       |
+ATOM H17   HGA1      0.09   !               H21B--C21-----C20--H20
+GROUP                       !                     |       |
+ATOM C13   CRL1      0.00   !                     H21C    |
+GROUP                       !                             |
+ATOM C18   CTL3     -0.27   !                       H18C  |
+ATOM H18A  HAL3      0.09   !                       |     |       H16B
+ATOM H18B  HAL3      0.09   !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09   !                      / \    C17-----C16--H16A
+GROUP                       !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18   !                          \  | H17   |
+ATOM H12A  HGA2      0.09   !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09   !                    \       \|       |/
+GROUP                       !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18   !                    /         \     /
+ATOM H11A  HGA2      0.09   !             H11B  /           \   /
+ATOM H11B  HGA2      0.09   !                \ /             \ /
+GROUP                       !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09   !                  \             /
+ATOM H9    HGA1      0.09   !           H19C    \       H8  /
+GROUP                       !            |       \       \ /
+ATOM C10   CRL1      0.00   !      H19A-C19-H19B  C9------C8
+GROUP                       !              \     / \       \
+ATOM C19   CTL3     -0.27   !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09   !         |      \ /             \  /
+ATOM H19B  HAL3      0.09   !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09   !        /         \             / \
+GROUP                       ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18   !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09   !     C2              C5------C6
+ATOM H1B   HGA2      0.09   !    / \             /         \
+GROUP                       ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18   !        \         /
+ATOM H2A   HGA2      0.09   !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09   !         |       |
+GROUP                       !         |       H4B
+ATOM C20   CTL1     -0.09   !         |
+ATOM H20   HAL1      0.09   !   BGLC--2O1
+GROUP                       !
+ATOM C21   CTL3     -0.27   !
+ATOM H21A  HAL3      0.09   !
+ATOM H21B  HAL3      0.09   !
+ATOM H21C  HAL3      0.09   !
+GROUP                       !
+ATOM C22   CEL1     -0.15   !
+ATOM C23   CEL1     -0.15   !
+ATOM H22   HEL1      0.15   !
+ATOM H23   HEL1      0.15   !
+GROUP                       !
+ATOM C24   CTL1     -0.09   !
+ATOM H24   HAL1      0.09   !
+GROUP                       !
+ATOM C25   CTL1     -0.09   !
+ATOM H25   HAL1      0.09   !
+GROUP                       !
+ATOM C26   CTL3     -0.27   !
+ATOM H26A  HAL3      0.09   !
+ATOM H26B  HAL3      0.09   !
+ATOM H26C  HAL3      0.09   !
+GROUP                       !
+ATOM C27   CTL3     -0.27   !
+ATOM H27A  HAL3      0.09   !
+ATOM H27B  HAL3      0.09   !
+ATOM H27C  HAL3      0.09   !
+GROUP                       !
+ATOM C28   CTL2     -0.18   !
+ATOM H28A  HAL2      0.09   !
+ATOM H28B  HAL2      0.09   !
+GROUP                       !
+ATOM C29   CTL3     -0.27   !
+ATOM H29A  HAL3      0.09   !
+ATOM H29B  HAL3      0.09   !
+ATOM H29C  HAL3      0.09   !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6
+
+BOND 2O6 3C1
+DOUBLE  3C1  3O1
+BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
+BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
+BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
+BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
+BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
+BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
+BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
+BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
+BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
+BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
+BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
+BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
+BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
+BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
+BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
+IMPR 3C1 3O1 2O6 3C2
+
+ACCEPTOR 3O1 3C1
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22
+DOUBLE C22 C23
+BOND C23 H23
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1     2H1        1.4070  105.51  119.72  109.69   1.1123
+IC 2O1      2O5      *2C1     2C2        1.4070  111.52  115.44  107.92   1.5151
+IC 2O2      2C3      *2C2     2H2        1.4317  111.11 -118.00  108.21   1.1179
+IC 2O2      2C1      *2C2     2C3        1.4317  111.90 -124.08  110.10   1.5140
+IC 2O3      2C4      *2C3     2H3        1.4260  111.34  118.16  108.45   1.1181
+IC 2O3      2C2      *2C3     2C4        1.4260  111.45  123.76  109.66   1.5121
+IC 2O4      2C5      *2C4     2H4        1.4208  110.69 -118.19  108.39   1.1168
+IC 2O4      2C3      *2C4     2C5        1.4208  111.10 -122.93  110.02   1.5221
+IC 2C6      2O5      *2C5     2H5        1.5204  109.34  119.13  109.37   1.1149
+IC 2C6      2C4      *2C5     2O5        1.5204  112.28  120.94  108.48   1.4381
+IC 2O6      2H62     *2C6     2H61       1.4296  107.83 -119.18  106.46   1.1162
+IC 2O6      2C5      *2C6     2H62       1.4296  113.19 -119.17  107.79   1.1143
+IC 2O5      2C1      2C2      2C3        1.4341  107.92   59.36  110.10   1.5140
+IC 2C1      2C2      2C3      2C4        1.5151  110.10  -55.34  109.66   1.5121
+IC 2C2      2C3      2C4      2C5        1.5140  109.66   54.35  110.02   1.5221
+IC 2C3      2C4      2C5      2O5        1.5121  110.02  -57.76  108.48   1.4381
+IC 2C4      2C5      2O5      2C1        1.5221  108.48   64.37  111.84   1.4341
+IC 2C5      2O5      2C1      2C2        1.4381  111.84  -65.02  107.92   1.5151
+IC 2C4      2C5      2C6      2O6        1.5221  112.28  175.35  113.19   1.4296
+IC 2C1      2C2      2O2      2HO2       1.5151  111.90   57.82  108.03   0.9662
+IC 2C2      2C3      2O3      2HO3       1.5140  111.45  -45.78  106.67   0.9676
+IC 2C3      2C4      2O4      2HO4       1.5121  111.10   44.70  106.77   0.9663
+IC 2C5      2C6      2O6      3C1        1.5204  113.19   76.33  115.99   1.3285
+IC 2C6      2O6      3C1      3C2        1.4296  115.99  168.17  108.74   1.5289
+IC 3C2      2O6      *3C1     3O1        1.5289  108.74 -178.93  125.84   1.2161
+IC 2O6      3C1      3C2      3C3        1.3285  108.74 -174.20  112.61   1.5456
+IC 3C3      3C1      *3C2     3H2A       1.5456  112.61 -122.93  108.80   1.1082
+IC 3H2A     3C1      *3C2     3H2B       1.1082  108.80 -117.08  106.96   1.1108
+IC 3C1      3C2      3C3      3C4        1.5289  112.61  162.24  112.17   1.5345
+IC 3C4      3C2      *3C3     3H3A       1.5345  112.17 -119.22  109.83   1.1157
+IC 3H3A     3C2      *3C3     3H3B       1.1157  109.83 -117.99  109.97   1.1128
+IC 3C2      3C3      3C4      3C5        1.5456  112.17 -179.25  112.67   1.5351
+IC 3C5      3C3      *3C4     3H4A       1.5351  112.67 -122.27  109.87   1.1125
+IC 3H4A     3C3      *3C4     3H4B       1.1125  109.87 -117.43  108.48   1.1139
+IC 3C3      3C4      3C5      3C6        1.5345  112.67  169.13  112.61   1.5351
+IC 3C6      3C4      *3C5     3H5A       1.5351  112.61 -120.43  109.05   1.1139
+IC 3H5A     3C4      *3C5     3H5B       1.1139  109.05 -117.45  109.25   1.1127
+IC 3C4      3C5      3C6      3C7        1.5351  112.61  177.74  112.78   1.5350
+IC 3C7      3C5      *3C6     3H6A       1.5350  112.78 -121.68  109.50   1.1129
+IC 3H6A     3C5      *3C6     3H6B       1.1129  109.50 -117.40  108.70   1.1136
+IC 3C5      3C6      3C7      3C8        1.5351  112.78  173.60  112.61   1.5350
+IC 3C8      3C6      *3C7     3H7A       1.5350  112.61 -120.95  109.29   1.1132
+IC 3H7A     3C6      *3C7     3H7B       1.1132  109.29 -117.44  109.00   1.1129
+IC 3C6      3C7      3C8      3C9        1.5350  112.61  175.59  112.78   1.5351
+IC 3C9      3C7      *3C8     3H8A       1.5351  112.78 -121.18  109.23   1.1131
+IC 3H8A     3C7      *3C8     3H8B       1.1131  109.23 -117.39  108.90   1.1134
+IC 3C7      3C8      3C9      3C10       1.5350  112.78  175.58  112.59   1.5350
+IC 3C10     3C8      *3C9     3H9A       1.5350  112.59 -121.18  109.34   1.1129
+IC 3H9A     3C8      *3C9     3H9B       1.1129  109.34 -117.49  108.89   1.1134
+IC 3C8      3C9      3C10     3C11       1.5351  112.59  174.67  112.82   1.5349
+IC 3C11     3C9      *3C10    3H10A      1.5349  112.82 -120.94  109.04   1.1130
+IC 3H10A    3C9      *3C10    3H10B      1.1130  109.04 -117.37  109.07   1.1132
+IC 3C9      3C10     3C11     3C12       1.5350  112.82  178.04  112.62   1.5351
+IC 3C12     3C10     *3C11    3H11A      1.5351  112.62 -121.42  109.32   1.1127
+IC 3H11A    3C10     *3C11    3H11B      1.1127  109.32 -117.44  108.87   1.1134
+IC 3C10     3C11     3C12     3C13       1.5349  112.62  175.31  112.74   1.5351
+IC 3C13     3C11     *3C12    3H12A      1.5351  112.74 -121.00  109.01   1.1132
+IC 3H12A    3C11     *3C12    3H12B      1.1132  109.01 -117.37  109.08   1.1132
+IC 3C11     3C12     3C13     3C14       1.5351  112.74  178.87  112.67   1.5352
+IC 3C14     3C12     *3C13    3H13A      1.5352  112.67 -121.43  109.23   1.1131
+IC 3H13A    3C12     *3C13    3H13B      1.1131  109.23 -117.44  108.94   1.1133
+IC 3C12     3C13     3C14     3C15       1.5351  112.67  177.62  112.73   1.5344
+IC 3C15     3C13     *3C14    3H14A      1.5344  112.73 -121.25  109.16   1.1132
+IC 3H14A    3C13     *3C14    3H14B      1.1132  109.16 -117.37  109.06   1.1130
+IC 3C13     3C14     3C15     3C16       1.5352  112.73  178.91  113.43   1.5311
+IC 3C16     3C14     *3C15    3H15A      1.5311  113.43 -121.72  108.80   1.1140
+IC 3H15A    3C14     *3C15    3H15B      1.1140  108.80 -116.66  108.67   1.1140
+IC 3C14     3C15     3C16     3H16A      1.5344  113.43  -60.59  110.45   1.1112
+IC 3H16A    3C15     *3C16    3H16B      1.1112  110.45  119.92  110.52   1.1113
+IC 3H16A    3C15     *3C16    3H16C      1.1112  110.45 -120.01  110.58   1.1113
+IC 2O5      2C1      2O1      C1         1.4341  111.52  -58.57  137.88   3.7616
+IC 2C1      2O1      C1       C2         1.4070  137.88  148.30   20.85   1.5363
+IC C1       C2       C3       C4         1.5363  111.64   53.88  109.99   1.5466
+IC C4       C2       *C3      2O1        1.5466  109.99  120.13  107.64   1.4231
+IC 2O1      C2       *C3      H3         1.4231  107.64  119.62  108.48   1.1152
+IC C2       C3       C4       C5         1.5358  109.99  -52.92  113.26   1.5166
+IC C5       C3       *C4      H4A        1.5166  113.26 -123.63  108.64   1.1106
+IC H4A      C3       *C4      H4B        1.1106  108.64 -114.62  107.62   1.1110
+IC C3       C4       C5       C10        1.5466  113.26   52.77  115.14   1.5424
+IC C10      C4       *C5      C6         1.5424  115.14 -176.92  121.62   1.3440
+IC C4       C5       C6       C7         1.5166  121.62 -177.48  123.88   1.5022
+IC C7       C5       *C6      H6         1.5022  123.88  175.80  119.57   1.1000
+IC C5       C6       C7       C8         1.3440  123.88   13.70  112.62   1.5531
+IC C8       C6       *C7      H7A        1.5531  112.62  121.40  110.50   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.50  118.00  109.30   1.1119
+IC C6       C7       C8       C14        1.5022  112.62 -166.25  110.18   1.5223
+IC C14      C7       *C8      C9         1.5223  110.18  121.35  110.81   1.5336
+IC C9       C7       *C8      H8         1.5336  110.81  119.30  107.68   1.1120
+IC C7       C8       C14      C13        1.5531  110.18  179.36  115.31   1.5278
+IC C13      C8       *C14     C15        1.5278  115.31  126.70  117.81   1.5386
+IC C13      C8       *C14     H14        1.5278  115.31 -116.32  105.79   1.1209
+IC C8       C14      C15      C16        1.5223  117.81 -163.74  103.51   1.5362
+IC C16      C14      *C15     H15A       1.5362  103.51 -121.31  112.17   1.1081
+IC H15A     C14      *C15     H15B       1.1081  112.17 -121.25  109.52   1.1113
+IC C14      C15      C16      C17        1.5386  103.51    8.84  106.86   1.5661
+IC C17      C15      *C16     H16A       1.5661  106.86 -120.14  111.60   1.1091
+IC H16A     C15      *C16     H16B       1.1091  111.60 -120.24  109.10   1.1108
+IC C13      C16      *C17     C20        1.5463  104.94  130.88  112.39   1.5376
+IC C13      C16      *C17     H17        1.5463  104.94 -111.37  106.30   1.1170
+IC C17      C14      *C13     C12        1.5463  100.37  123.13  107.01   1.5422
+IC C12      C14      *C13     C18        1.5422  107.01  122.37  110.81   1.5519
+IC C14      C13      C18      H18A       1.5278  110.81 -177.73  110.07   1.1091
+IC H18A     C13      *C18     H18B       1.1091  110.07 -120.22  111.55   1.1078
+IC H18A     C13      *C18     H18C       1.1091  110.07  118.96  111.51   1.1066
+IC C14      C13      C12      C11        1.5278  107.01   56.76  111.14   1.5425
+IC C11      C13      *C12     H12A       1.5425  111.14 -120.01  108.92   1.1115
+IC H12A     C13      *C12     H12B       1.1115  108.92 -118.96  111.14   1.1067
+IC C9       C12      *C11     H11A       1.5600  113.63 -122.42  108.67   1.1100
+IC H11A     C12      *C11     H11B       1.1100  108.67 -115.70  106.98   1.1089
+IC C10      C8       *C9      H9         1.5544  112.52 -114.71  104.69   1.1189
+IC C9       C5       *C10     C19        1.5544  112.13 -120.07  107.95   1.5527
+IC C19      C5       *C10     C1         1.5527  107.95 -119.58  108.51   1.5566
+IC C5       C10      C19      H19A       1.5424  107.95 -171.93  110.70   1.1082
+IC H19A     C10      *C19     H19B       1.1082  110.70 -120.71  110.87   1.1093
+IC H19A     C10      *C19     H19C       1.1082  110.70  118.45  111.89   1.1079
+IC C2       C10      *C1      H1A        1.5363  114.50 -121.05  108.71   1.1131
+IC C2       C10      *C1      H1B        1.5363  114.50  121.97  109.21   1.1105
+IC C1       C3       *C2      H2A        1.5363  111.64 -121.05  108.81   1.1116
+IC H2A      C3       *C2      H2B        1.1116  108.81 -117.12  109.12   1.1117
+IC C16      C17      C20      C22        1.5661  112.39   54.65  110.67   1.5169
+IC C22      C17      *C20     C21        1.5169  110.67  119.46  111.85   1.5448
+IC C21      C17      *C20     H20        1.5448  111.85  119.83  109.23   1.1139
+IC C17      C20      C21      H21A       1.5376  111.85 -171.81  111.01   1.1117
+IC H21A     C20      *C21     H21B       1.1117  111.01  120.98  111.05   1.1104
+IC H21A     C20      *C21     H21C       1.1117  111.01 -118.11  110.36   1.1076
+IC C17      C20      C22      C23        1.5376  110.67 -119.13  124.91   1.3446
+IC C23      C20      *C22     H22        1.3446  124.91 -179.67  115.68   1.1000
+IC C20      C22      C23      C24        1.5169  124.91 -179.45  125.15   1.5185
+IC C24      C22      *C23     H23        1.5185  125.15  178.91  119.26   1.0998
+IC C22      C23      C24      C25        1.3446  125.15 -111.62  113.74   1.5319
+IC C25      C23      *C24     C28        1.5319  113.74 -126.60  110.00   1.5529
+IC C28      C23      *C24     H24        1.5529  110.00 -115.52  109.15   1.1174
+IC C23      C24      C25      C26        1.5185  113.74  -58.25  112.17   1.5428
+IC C26      C24      *C25     C27        1.5428  112.17  124.22  109.77   1.5418
+IC C26      C24      *C25     H25        1.5428  112.17 -118.79  107.74   1.1162
+IC C24      C25      C26      H26A       1.5319  112.17 -177.41  109.77   1.1107
+IC H26A     C25      *C26     H26B       1.1107  109.77 -119.16  110.94   1.1095
+IC H26A     C25      *C26     H26C       1.1107  109.77  119.54  111.12   1.1090
+IC C24      C25      C27      H27A       1.5319  109.77  -65.62  110.65   1.1097
+IC H27A     C25      *C27     H27B       1.1097  110.65 -119.54  110.12   1.1104
+IC H27A     C25      *C27     H27C       1.1097  110.65  120.48  110.56   1.1101
+IC C23      C24      C28      C29        1.5185  110.00  -64.69  113.69   1.5352
+IC C29      C24      *C28     H28A       1.5352  113.69 -120.28  107.85   1.1136
+IC H28A     C24      *C28     H28B       1.1136  107.85 -116.73  110.11   1.1119
+IC C24      C28      C29      H29A       1.5529  113.69 -176.68  110.44   1.1111
+IC H29A     C28      *C29     H29B       1.1111  110.44 -119.95  110.88   1.1109
+IC H29A     C28      *C29     H29C       1.1111  110.44  119.93  110.43   1.1109
+
+RESI PGSITO          0.000  ! 16:0 palmitoyl sitosteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140
+ATOM 2H4   HCA1      0.090
+ATOM 2O4   OC311    -0.650
+ATOM 2HO4  HCP1      0.420
+GROU
+ATOM 2C6   CC321     0.080  !
+ATOM 2H61  HCA2      0.090  !
+ATOM 2H62  HCA2      0.090  !
+ATOM 2O6   OSL      -0.490  !
+ATOM 3C1   CL        0.90   !           O1=C1
+ATOM 3O1   OBL      -0.63   !               |
+ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
+ATOM 3H2A  HAL2      0.09   !               |
+ATOM 3H2B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
+ATOM 3H3A  HAL2      0.09   !               |
+ATOM 3H3B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
+ATOM 3H4A  HAL2      0.09   !               |
+ATOM 3H4B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
+ATOM 3H5A  HAL2      0.09   !               |
+ATOM 3H5B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
+ATOM 3H6A  HAL2      0.09   !               |
+ATOM 3H6B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
+ATOM 3H7A  HAL2      0.09   !               |
+ATOM 3H7B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
+ATOM 3H8A  HAL2      0.09   !               |
+ATOM 3H8B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
+ATOM 3H9A  HAL2      0.09   !               |
+ATOM 3H9B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
+ATOM 3H10A HAL2      0.09   !               |
+ATOM 3H10B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
+ATOM 3H11A HAL2      0.09   !               |
+ATOM 3H11B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
+ATOM 3H12A HAL2      0.09   !               |
+ATOM 3H12B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
+ATOM 3H13A HAL2      0.09   !               |
+ATOM 3H13B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
+ATOM 3H14A HAL2      0.09   !               |
+ATOM 3H14B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
+ATOM 3H15A HAL2      0.09   !               |
+ATOM 3H15B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
+ATOM 3H16A HAL3      0.09   !               |
+ATOM 3H16B HAL3      0.09   !             H16C
+ATOM 3H16C HAL3      0.09   !
+!
+GROUP                        !
+ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09    !                      \ /         \ /
+ATOM H4B   HGA2      0.09    !                       C26         C27
+GROUP                        !                      / \         / \
+ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15    !                          \  |  /
+ATOM H6    HEL1      0.15    !                           \ | /
+GROUP                        !                            \|/
+ATOM C7    CRL2     -0.18    !                             C25
+ATOM H7A   HGA2      0.09    !                             |
+ATOM H7B   HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C8    CRL1     -0.09    !                             |
+ATOM H8    HGA1      0.09    !                             |       H28B     H29A
+GROUP                        !                             |       |        |
+ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----C29--H29B
+ATOM H14   HGA1      0.09    !                             |       |        |
+GROUP                        !                             |       H28A     H29C
+ATOM C15   CRL2     -0.18    !                             |
+ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
+ATOM H15B  HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C16   CRL2     -0.18    !                             |
+ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
+ATOM H16B  HGA2      0.09    !                             |
+GROUP                        !                     H21A    |
+ATOM C17   CRL1     -0.09    !                     |       |
+ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
+GROUP                        !                     |       |
+ATOM C13   CRL1      0.00    !                     H21C    |
+GROUP                        !                             |
+ATOM C18   CTL3     -0.27    !                       H18C  |
+ATOM H18A  HAL3      0.09    !                       |     |       H16B
+ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
+GROUP                        !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18    !                          \  | H17   |
+ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09    !                    \       \|       |/
+GROUP                        !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18    !                    /         \     /
+ATOM H11A  HGA2      0.09    !             H11B  /           \   /
+ATOM H11B  HGA2      0.09    !                \ /             \ /
+GROUP                        !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09    !                  \             /
+ATOM H9    HGA1      0.09    !           H19C    \       H8  /
+GROUP                        !            |       \       \ /
+ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
+GROUP                        !              \     / \       \
+ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09    !         |      \ /             \  /
+ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09    !        /         \             / \
+GROUP                        ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09    !     C2              C5------C6
+ATOM H1B   HGA2      0.09    !    / \             /         \
+GROUP                        ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18    !        \         /
+ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09    !         |       |
+GROUP                        !         |       H4B
+ATOM C20   CTL1     -0.09    !         |
+ATOM H20   HAL1      0.09    !    BGLC-2O1
+GROUP                        !
+ATOM C21   CTL3     -0.27    !
+ATOM H21A  HAL3      0.09    !
+ATOM H21B  HAL3      0.09    !
+ATOM H21C  HAL3      0.09    !
+GROUP                        !
+ATOM C22   CTL2     -0.18    !
+ATOM H22A  HAL2      0.09    !
+ATOM H22B  HAL2      0.09    !
+GROUP                        !
+ATOM C23   CTL2     -0.18    !
+ATOM H23A  HAL2      0.09    !
+ATOM H23B  HAL2      0.09    !
+GROUP                        !
+ATOM C24   CTL1     -0.09    !
+ATOM H24   HAL1      0.09    !
+GROUP                        !
+ATOM C25   CTL1     -0.09    !
+ATOM H25   HAL1      0.09    !
+GROUP                        !
+ATOM C26   CTL3     -0.27    !
+ATOM H26A  HAL3      0.09    !
+ATOM H26B  HAL3      0.09    !
+ATOM H26C  HAL3      0.09    !
+GROUP                        !
+ATOM C27   CTL3     -0.27    !
+ATOM H27A  HAL3      0.09    !
+ATOM H27B  HAL3      0.09    !
+ATOM H27C  HAL3      0.09    !
+GROUP                        !
+ATOM C28   CTL2     -0.18    !
+ATOM H28A  HAL2      0.09    !
+ATOM H28B  HAL2      0.09    !
+GROUP                        !
+ATOM C29   CTL3     -0.27    !
+ATOM H29A  HAL3      0.09    !
+ATOM H29B  HAL3      0.09    !
+ATOM H29C  HAL3      0.09    !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6
+
+BOND 2O6 3C1
+DOUBLE  3C1  3O1
+BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
+BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
+BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
+BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
+BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
+BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
+BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
+BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
+BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
+BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
+BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
+BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
+BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
+BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
+BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
+IMPR 3C1 3O1 2O6 3C2
+
+ACCEPTOR 3O1 3C1
+
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 C29
+BOND C29 H29A C29 H29B C29 H29C
+
+!IC table by CHARMM ic generate
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1     2H1        1.4070  105.81  119.72  109.60   1.1125
+IC 2O1      2O5      *2C1     2C2        1.4070  111.47  115.62  107.66   1.5154
+IC 2O2      2C3      *2C2     2H2        1.4313  111.09 -117.94  108.24   1.1179
+IC 2O2      2C1      *2C2     2C3        1.4313  111.99 -124.11  110.06   1.5144
+IC 2O3      2C4      *2C3     2H3        1.4264  111.34  118.09  108.42   1.1181
+IC 2O3      2C2      *2C3     2C4        1.4264  111.39  123.80  109.78   1.5125
+IC 2O4      2C5      *2C4     2H4        1.4202  110.64 -118.25  108.42   1.1168
+IC 2O4      2C3      *2C4     2C5        1.4202  111.14 -122.82  109.91   1.5212
+IC 2C6      2O5      *2C5     2H5        1.5197  109.10  118.96  109.44   1.1151
+IC 2C6      2C4      *2C5     2O5        1.5197  112.58  120.77  108.37   1.4374
+IC 2O6      2H62     *2C6     2H61       1.4297  107.88 -119.65  106.57   1.1164
+IC 2O6      2C5      *2C6     2H62       1.4297  112.49 -118.91  107.95   1.1139
+IC 2O5      2C1      2C2      2C3        1.4333  107.66   59.42  110.06   1.5144
+IC 2C1      2C2      2C3      2C4        1.5154  110.06  -55.28  109.78   1.5125
+IC 2C2      2C3      2C4      2C5        1.5144  109.78   54.21  109.91   1.5212
+IC 2C3      2C4      2C5      2O5        1.5125  109.91  -57.77  108.37   1.4374
+IC 2C4      2C5      2O5      2C1        1.5212  108.37   64.85  111.87   1.4333
+IC 2C5      2O5      2C1      2C2        1.4374  111.87  -65.45  107.66   1.5154
+IC 2C4      2C5      2C6      2O6        1.5212  112.58  172.99  112.49   1.4297
+IC 2C1      2C2      2O2      2HO2       1.5154  111.99   58.58  108.11   0.9659
+IC 2C2      2C3      2O3      2HO3       1.5144  111.39  -44.89  106.70   0.9672
+IC 2C3      2C4      2O4      2HO4       1.5125  111.14   43.78  106.68   0.9669
+IC 2C5      2C6      2O6      3C1        1.5197  112.49   75.08  115.94   1.3273
+IC 2C6      2O6      3C1      3C2        1.4297  115.94  174.68  108.93   1.5278
+IC 3C2      2O6      *3C1     3O1        1.5278  108.93 -179.43  125.81   1.2167
+IC 2O6      3C1      3C2      3C3        1.3273  108.93 -168.58  111.94   1.5442
+IC 3C3      3C1      *3C2     3H2A       1.5442  111.94 -122.09  108.47   1.1087
+IC 3H2A     3C1      *3C2     3H2B       1.1087  108.47 -117.52  107.61   1.1104
+IC 3C1      3C2      3C3      3C4        1.5278  111.94  169.88  112.48   1.5342
+IC 3C4      3C2      *3C3     3H3A       1.5342  112.48 -119.79  109.42   1.1156
+IC 3H3A     3C2      *3C3     3H3B       1.1156  109.42 -117.68  110.02   1.1133
+IC 3C2      3C3      3C4      3C5        1.5442  112.48 -176.10  112.20   1.5344
+IC 3C5      3C3      *3C4     3H4A       1.5344  112.20 -122.07  109.86   1.1126
+IC 3H4A     3C3      *3C4     3H4B       1.1126  109.86 -117.74  108.79   1.1139
+IC 3C3      3C4      3C5      3C6        1.5342  112.20  173.24  113.00   1.5345
+IC 3C6      3C4      *3C5     3H5A       1.5345  113.00 -120.45  108.72   1.1139
+IC 3H5A     3C4      *3C5     3H5B       1.1139  108.72 -117.24  109.46   1.1127
+IC 3C4      3C5      3C6      3C7        1.5344  113.00 -177.05  112.13   1.5345
+IC 3C7      3C5      *3C6     3H6A       1.5345  112.13 -121.87  109.57   1.1125
+IC 3H6A     3C5      *3C6     3H6B       1.1125  109.57 -117.59  108.80   1.1135
+IC 3C5      3C6      3C7      3C8        1.5345  112.13  175.51  113.20   1.5347
+IC 3C8      3C6      *3C7     3H7A       1.5347  113.20 -120.76  108.75   1.1140
+IC 3H7A     3C6      *3C7     3H7B       1.1140  108.75 -117.23  109.27   1.1131
+IC 3C6      3C7      3C8      3C9        1.5345  113.20 -178.12  111.94   1.5346
+IC 3C9      3C7      *3C8     3H8A       1.5346  111.94 -121.55  109.49   1.1127
+IC 3H8A     3C7      *3C8     3H8B       1.1127  109.49 -117.77  109.01   1.1134
+IC 3C7      3C8      3C9      3C10       1.5347  111.94  177.31  113.34   1.5348
+IC 3C10     3C8      *3C9     3H9A       1.5348  113.34 -121.08  108.79   1.1137
+IC 3H9A     3C8      *3C9     3H9B       1.1137  108.79 -117.08  109.06   1.1131
+IC 3C8      3C9      3C10     3C11       1.5346  113.34 -178.87  112.02   1.5349
+IC 3C11     3C9      *3C10    3H10A      1.5349  112.02 -121.40  109.40   1.1128
+IC 3H10A    3C9      *3C10    3H10B      1.1128  109.40 -117.77  109.14   1.1132
+IC 3C9      3C10     3C11     3C12       1.5348  112.02  178.47  113.20   1.5347
+IC 3C12     3C10     *3C11    3H11A      1.5347  113.20 -121.18  108.84   1.1134
+IC 3H11A    3C10     *3C11    3H11B      1.1134  108.84 -117.12  109.01   1.1132
+IC 3C10     3C11     3C12     3C13       1.5349  113.20 -178.92  112.25   1.5352
+IC 3C13     3C11     *3C12    3H12A      1.5352  112.25 -121.38  109.25   1.1131
+IC 3H12A    3C11     *3C12    3H12B      1.1131  109.25 -117.66  109.08   1.1134
+IC 3C11     3C12     3C13     3C14       1.5347  112.25  178.84  112.96   1.5349
+IC 3C14     3C12     *3C13    3H13A      1.5349  112.96 -121.19  108.91   1.1134
+IC 3H13A    3C12     *3C13    3H13B      1.1134  108.91 -117.25  109.10   1.1132
+IC 3C12     3C13     3C14     3C15       1.5352  112.96 -178.81  112.53   1.5344
+IC 3C15     3C13     *3C14    3H14A      1.5344  112.53 -121.36  109.23   1.1132
+IC 3H14A    3C13     *3C14    3H14B      1.1132  109.23 -117.58  109.09   1.1133
+IC 3C13     3C14     3C15     3C16       1.5349  112.53  179.43  113.47   1.5310
+IC 3C16     3C14     *3C15    3H15A      1.5310  113.47 -121.62  108.63   1.1142
+IC 3H15A    3C14     *3C15    3H15B      1.1142  108.63 -116.64  108.71   1.1141
+IC 3C14     3C15     3C16     3H16A      1.5344  113.47  -59.78  110.45   1.1113
+IC 3H16A    3C15     *3C16    3H16B      1.1113  110.45  119.91  110.50   1.1112
+IC 3H16A    3C15     *3C16    3H16C      1.1113  110.45 -120.03  110.56   1.1113
+IC 2O5      2C1      2O1      C1         1.4333  111.47  -56.82  138.18   3.7631
+IC 2C1      2O1      C1       C2         1.4070  138.18  150.75   20.82   1.5366
+IC C1       C2       C3       C4         1.5366  111.68   53.51  110.11   1.5469
+IC C4       C2       *C3      2O1        1.5469  110.11  120.38  107.62   1.4243
+IC 2O1      C2       *C3      H3         1.4243  107.62  119.55  108.35   1.1151
+IC C2       C3       C4       C5         1.5360  110.11  -52.38  113.44   1.5173
+IC C5       C3       *C4      H4A        1.5173  113.44  121.83  107.62   1.1109
+IC H4A      C3       *C4      H4B        1.1109  107.62  114.64  108.54   1.1105
+IC C3       C4       C5       C10        1.5469  113.44   52.48  115.10   1.5423
+IC C10      C4       *C5      C6         1.5423  115.10 -177.00  121.69   1.3441
+IC C4       C5       C6       C7         1.5173  121.69 -177.24  123.89   1.5031
+IC C7       C5       *C6      H6         1.5031  123.89  175.60  119.56   1.1000
+IC C5       C6       C7       C8         1.3441  123.89   13.77  112.52   1.5533
+IC C8       C6       *C7      H7A        1.5533  112.52  121.29  110.46   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.46  118.07  109.40   1.1118
+IC C6       C7       C8       C14        1.5031  112.52 -166.81  110.39   1.5235
+IC C14      C7       *C8      C9         1.5235  110.39  121.62  110.68   1.5338
+IC C9       C7       *C8      H8         1.5338  110.68  119.12  107.55   1.1120
+IC C7       C8       C14      C13        1.5533  110.39  179.46  115.24   1.5287
+IC C13      C8       *C14     C15        1.5287  115.24  126.54  117.76   1.5379
+IC C13      C8       *C14     H14        1.5287  115.24 -116.42  105.87   1.1207
+IC C8       C14      C15      C16        1.5235  117.76 -163.46  103.54   1.5363
+IC C16      C14      *C15     H15A       1.5363  103.54  117.44  109.48   1.1114
+IC H15A     C14      *C15     H15B       1.1114  109.48  121.17  112.16   1.1082
+IC C14      C15      C16      C17        1.5379  103.54    9.19  107.08   1.5654
+IC C17      C15      *C16     H16A       1.5654  107.08  119.52  108.96   1.1109
+IC H16A     C15      *C16     H16B       1.1109  108.96  120.23  111.51   1.1093
+IC C13      C16      *C17     C20        1.5479  104.84  131.32  112.33   1.5406
+IC C13      C16      *C17     H17        1.5479  104.84 -111.89  106.37   1.1158
+IC C17      C14      *C13     C12        1.5479  100.67  123.24  106.54   1.5435
+IC C12      C14      *C13     C18        1.5435  106.54  122.40  110.59   1.5525
+IC C14      C13      C18      H18A       1.5287  110.59   61.71  111.51   1.1078
+IC H18A     C13      *C18     H18B       1.1078  111.51  120.22  110.30   1.1084
+IC H18A     C13      *C18     H18C       1.1078  111.51 -120.75  111.57   1.1063
+IC C14      C13      C12      C11        1.5287  106.54   57.44  111.18   1.5422
+IC C11      C13      *C12     H12A       1.5422  111.18  121.09  111.61   1.1059
+IC H12A     C13      *C12     H12B       1.1059  111.61  118.97  108.79   1.1117
+IC C9       C12      *C11     H11A       1.5595  113.64  121.98  106.91   1.1088
+IC H11A     C12      *C11     H11B       1.1088  106.91  115.64  108.67   1.1101
+IC C10      C8       *C9      H9         1.5547  112.47 -114.74  104.68   1.1189
+IC C9       C5       *C10     C19        1.5547  112.09 -120.10  108.02   1.5527
+IC C19      C5       *C10     C1         1.5527  108.02 -119.50  108.47   1.5564
+IC C5       C10      C19      H19A       1.5423  108.02 -171.69  110.68   1.1082
+IC H19A     C10      *C19     H19B       1.1082  110.68  118.43  111.92   1.1079
+IC H19A     C10      *C19     H19C       1.1082  110.68 -120.69  110.92   1.1090
+IC C2       C10      *C1      H1A        1.5366  114.44  121.86  109.18   1.1106
+IC C2       C10      *C1      H1B        1.5366  114.44 -121.13  108.71   1.1131
+IC C1       C3       *C2      H2A        1.5366  111.68  121.80  109.08   1.1117
+IC H2A      C3       *C2      H2B        1.1117  109.08  117.07  108.80   1.1116
+IC C16      C17      C20      C22        1.5654  112.33   55.34  112.12   1.5548
+IC C22      C17      *C20     C21        1.5548  112.12  123.31  110.74   1.5442
+IC C21      C17      *C20     H20        1.5442  110.74  118.89  108.76   1.1146
+IC C17      C20      C21      H21A       1.5406  110.74   67.79  110.76   1.1067
+IC H21A     C20      *C21     H21B       1.1067  110.76 -121.40  110.53   1.1099
+IC H21A     C20      *C21     H21C       1.1067  110.76  118.14  111.11   1.1080
+IC C17      C20      C22      C23        1.5406  112.12 -170.54  113.96   1.5435
+IC C23      C20      *C22     H22A       1.5435  113.96  119.39  109.86   1.1113
+IC H22A     C20      *C22     H22B       1.1113  109.86  117.53  108.32   1.1103
+IC C20      C22      C23      C24        1.5548  113.96  171.46  114.28   1.5546
+IC C24      C22      *C23     H23A       1.5546  114.28  121.88  109.84   1.1098
+IC H23A     C22      *C23     H23B       1.1098  109.84  116.68  107.07   1.1102
+IC C22      C23      C24      C25        1.5435  114.28 -164.43  113.46   1.5329
+IC C25      C23      *C24     C28        1.5329  113.46 -128.19  110.60   1.5543
+IC C28      C23      *C24     H24        1.5543  110.60 -115.07  106.74   1.1167
+IC C23      C24      C25      C26        1.5546  113.46  -54.75  111.67   1.5414
+IC C26      C24      *C25     C27        1.5414  111.67  124.43  110.19   1.5427
+IC C26      C24      *C25     H25        1.5414  111.67 -119.16  108.65   1.1145
+IC C24      C25      C26      H26A       1.5329  111.67  -56.94  110.89   1.1094
+IC H26A     C25      *C26     H26B       1.1094  110.89  121.11  110.97   1.1095
+IC H26A     C25      *C26     H26C       1.1094  110.89 -119.62  109.85   1.1106
+IC C24      C25      C27      H27A       1.5329  110.19  -66.78  111.34   1.1085
+IC H27A     C25      *C27     H27B       1.1085  111.34  121.06  110.46   1.1103
+IC H27A     C25      *C27     H27C       1.1085  111.34 -119.41  109.85   1.1106
+IC C23      C24      C28      C29        1.5546  110.60 -172.53  114.81   1.5350
+IC C29      C24      *C28     H28A       1.5350  114.81 -123.73  109.33   1.1111
+IC H28A     C24      *C28     H28B       1.1111  109.33 -116.20  108.22   1.1121
+IC C24      C28      C29      H29A       1.5543  114.81  172.56  110.17   1.1113
+IC H29A     C28      *C29     H29B       1.1113  110.17 -119.71  110.53   1.1110
+IC H29A     C28      *C29     H29C       1.1113  110.17  119.51  111.23   1.1100
+
+RESI PGCAMP          0.000  ! 16:0 palmitoyl campesteryl glucoside
+GROU                        ! BGLC
+ATOM 2C1   CC3162    0.290  !
+ATOM 2H1   HCA1      0.090  !
+ATOM 2O1   OC301    -0.360  !
+ATOM 2C5   CC3163    0.110  !
+ATOM 2H5   HCA1      0.090  !
+ATOM 2O5   OC3C61   -0.400  !
+ATOM C3    CRL1      0.090  !
+ATOM H3    HGA1      0.090  !
+GROU                        !
+ATOM 2C2   CC3161    0.140  !
+ATOM 2H2   HCA1      0.090  !
+ATOM 2O2   OC311    -0.650  !
+ATOM 2HO2  HCP1      0.420  !
+GROU                        !
+ATOM 2C3   CC3161    0.140  !
+ATOM 2H3   HCA1      0.090  !
+ATOM 2O3   OC311    -0.650  !
+ATOM 2HO3  HCP1      0.420  !
+GROU
+ATOM 2C4   CC3161    0.140
+ATOM 2H4   HCA1      0.090
+ATOM 2O4   OC311    -0.650
+ATOM 2HO4  HCP1      0.420
+GROU
+ATOM 2C6   CC321     0.080  !
+ATOM 2H61  HCA2      0.090  !
+ATOM 2H62  HCA2      0.090  !
+ATOM 2O6   OSL      -0.490  !
+ATOM 3C1   CL        0.90   !           O1=C1
+ATOM 3O1   OBL      -0.63   !               |
+ATOM 3C2   CTL2     -0.22   !          H2A-C2-H2B
+ATOM 3H2A  HAL2      0.09   !               |
+ATOM 3H2B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C3   CTL2     -0.18   !          H3A-C3-H3B
+ATOM 3H3A  HAL2      0.09   !               |
+ATOM 3H3B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C4   CTL2     -0.18   !          H4A-C4-H4B
+ATOM 3H4A  HAL2      0.09   !               |
+ATOM 3H4B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C5   CTL2     -0.18   !          H5A-C5-H5B
+ATOM 3H5A  HAL2      0.09   !               |
+ATOM 3H5B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C6   CTL2     -0.18   !          H6A-C6-H6B
+ATOM 3H6A  HAL2      0.09   !               |
+ATOM 3H6B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C7   CTL2     -0.18   !          H7A-C7-H7B
+ATOM 3H7A  HAL2      0.09   !               |
+ATOM 3H7B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C8   CTL2     -0.18   !          H8A-C8-H8B
+ATOM 3H8A  HAL2      0.09   !               |
+ATOM 3H8B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C9   CTL2     -0.18   !          H9A-C9-H9B
+ATOM 3H9A  HAL2      0.09   !               |
+ATOM 3H9B  HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C10  CTL2     -0.18   !         H10A-C10-H10B
+ATOM 3H10A HAL2      0.09   !               |
+ATOM 3H10B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C11  CTL2     -0.18   !         H11A-C11-H11B
+ATOM 3H11A HAL2      0.09   !               |
+ATOM 3H11B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C12  CTL2     -0.18   !         H12A-C12-H12B
+ATOM 3H12A HAL2      0.09   !               |
+ATOM 3H12B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C13  CTL2     -0.18   !         H13A-C13-H13B
+ATOM 3H13A HAL2      0.09   !               |
+ATOM 3H13B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C14  CTL2     -0.18   !         H14A-C14-H14B
+ATOM 3H14A HAL2      0.09   !               |
+ATOM 3H14B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C15  CTL2     -0.18   !         H15A-C15-H15B
+ATOM 3H15A HAL2      0.09   !               |
+ATOM 3H15B HAL2      0.09   !               |
+GROUP                       !               |
+ATOM 3C16  CTL3     -0.27   !         H16A-C16-H16B
+ATOM 3H16A HAL3      0.09   !               |
+ATOM 3H16B HAL3      0.09   !             H16C
+ATOM 3H16C HAL3      0.09   !
+!
+GROUP                        !
+ATOM C4    CRL2     -0.18    !                   H26B  H26C  H27C  H27B
+ATOM H4A   HGA2      0.09    !                      \ /         \ /
+ATOM H4B   HGA2      0.09    !                       C26         C27
+GROUP                        !                      / \         / \
+ATOM C5    CEL1      0.00    !                   H26A  \  H25  /   H27A
+ATOM C6    CEL1     -0.15    !                          \  |  /
+ATOM H6    HEL1      0.15    !                           \ | /
+GROUP                        !                            \|/
+ATOM C7    CRL2     -0.18    !                             C25
+ATOM H7A   HGA2      0.09    !                             |
+ATOM H7B   HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C8    CRL1     -0.09    !                             |
+ATOM H8    HGA1      0.09    !                             |       H28B
+GROUP                        !                             |       |
+ATOM C14   CRL1     -0.09    !                        H24--C24-----C28-----H28C
+ATOM H14   HGA1      0.09    !                             |       |
+GROUP                        !                             |       H28A
+ATOM C15   CRL2     -0.18    !                             |
+ATOM H15A  HGA2      0.09    !                       H23A--C23--H23B
+ATOM H15B  HGA2      0.09    !                             |
+GROUP                        !                             |
+ATOM C16   CRL2     -0.18    !                             |
+ATOM H16A  HGA2      0.09    !                       H22A--C22--H22B
+ATOM H16B  HGA2      0.09    !                             |
+GROUP                        !                     H21A    |
+ATOM C17   CRL1     -0.09    !                     |       |
+ATOM H17   HGA1      0.09    !               H21B--C21-----C20--H20
+GROUP                        !                     |       |
+ATOM C13   CRL1      0.00    !                     H21C    |
+GROUP                        !                             |
+ATOM C18   CTL3     -0.27    !                       H18C  |
+ATOM H18A  HAL3      0.09    !                       |     |       H16B
+ATOM H18B  HAL3      0.09    !                 H18B--C18   |       |
+ATOM H18C  HAL3      0.09    !                      / \    C17-----C16--H16A
+GROUP                        !                  H18A   \   |\      |
+ATOM C12   CRL2     -0.18    !                          \  | H17   |
+ATOM H12A  HGA2      0.09    !                 H12B      \ |       | H15B
+ATOM H12B  HGA2      0.09    !                    \       \|       |/
+GROUP                        !               H12A--C12-----C13     C15--H15A
+ATOM C11   CRL2     -0.18    !                    /         \     /
+ATOM H11A  HGA2      0.09    !             H11B  /           \   /
+ATOM H11B  HGA2      0.09    !                \ /             \ /
+GROUP                        !           H11A--C11             C14--H14
+ATOM C9    CRL1     -0.09    !                  \             /
+ATOM H9    HGA1      0.09    !           H19C    \       H8  /
+GROUP                        !            |       \       \ /
+ATOM C10   CRL1      0.00    !      H19A-C19-H19B  C9------C8
+GROUP                        !              \     / \       \
+ATOM C19   CTL3     -0.27    !         H1B   \   /   H9      \   H7A
+ATOM H19A  HAL3      0.09    !         |      \ /             \  /
+ATOM H19B  HAL3      0.09    !    H1A--C1------C10             C7
+ATOM H19C  HAL3      0.09    !        /         \             / \
+GROUP                        ! H2A   /           \           /   H7B
+ATOM C1    CRL2     -0.18    !    \ /             \  ------ /
+ATOM H1A   HGA2      0.09    !     C2              C5------C6
+ATOM H1B   HGA2      0.09    !    / \             /         \
+GROUP                        ! H2B   \           /           H6
+ATOM C2    CRL2     -0.18    !        \         /
+ATOM H2A   HGA2      0.09    !     H3--C3------C4--H4A
+ATOM H2B   HGA2      0.09    !         |       |
+GROUP                        !         |       H4B
+ATOM C20   CTL1     -0.09    !         |
+ATOM H20   HAL1      0.09    !    BGLC-2O1
+GROUP                        !
+ATOM C21   CTL3     -0.27    !
+ATOM H21A  HAL3      0.09    !
+ATOM H21B  HAL3      0.09    !
+ATOM H21C  HAL3      0.09    !
+GROUP                        !
+ATOM C22   CTL2     -0.18    !
+ATOM H22A  HAL2      0.09    !
+ATOM H22B  HAL2      0.09    !
+GROUP                        !
+ATOM C23   CTL2     -0.18    !
+ATOM H23A  HAL2      0.09    !
+ATOM H23B  HAL2      0.09    !
+GROUP                        !
+ATOM C24   CTL1     -0.09    !
+ATOM H24   HAL1      0.09    !
+GROUP                        !
+ATOM C25   CTL1     -0.09    !
+ATOM H25   HAL1      0.09    !
+GROUP                        !
+ATOM C26   CTL3     -0.27    !
+ATOM H26A  HAL3      0.09    !
+ATOM H26B  HAL3      0.09    !
+ATOM H26C  HAL3      0.09    !
+GROUP                        !
+ATOM C27   CTL3     -0.27    !
+ATOM H27A  HAL3      0.09    !
+ATOM H27B  HAL3      0.09    !
+ATOM H27C  HAL3      0.09    !
+GROUP                        !
+ATOM C28   CTL3     -0.27    !
+ATOM H28A  HAL3      0.09    !
+ATOM H28B  HAL3      0.09    !
+ATOM H28C  HAL3      0.09    !
+
+!
+BOND 2C1   2O1        2C1   2H1
+BOND 2C1   2O5        2C1   2C2
+BOND 2C2   2H2        2C2   2O2        2O2   2HO2       2C2   2C3
+BOND 2C3   2H3        2C3   2O3        2O3   2HO3       2C3   2C4
+BOND 2C4   2H4        2C4   2O4        2O4   2HO4       2C4   2C5
+BOND 2C5   2H5        2C5   2O5        2C5   2C6
+BOND 2C6   2H61       2C6   2H62       2C6   2O6
+
+BOND 2O6 3C1
+DOUBLE  3C1  3O1
+BOND  3C1  3C2  3C2  3H2A  3C2  3H2B
+BOND  3C2  3C3  3C3  3H3A  3C3  3H3B
+BOND  3C3  3C4  3C4  3H4A  3C4  3H4B
+BOND  3C4  3C5  3C5  3H5A  3C5  3H5B
+BOND  3C5  3C6  3C6  3H6A  3C6  3H6B
+BOND  3C6  3C7  3C7  3H7A  3C7  3H7B
+BOND  3C7  3C8  3C8  3H8A  3C8  3H8B
+BOND  3C8  3C9  3C9  3H9A  3C9  3H9B
+BOND  3C9  3C10 3C10 3H10A 3C10 3H10B
+BOND  3C10 3C11 3C11 3H11A 3C11 3H11B
+BOND  3C11 3C12 3C12 3H12A 3C12 3H12B
+BOND  3C12 3C13 3C13 3H13A 3C13 3H13B
+BOND  3C13 3C14 3C14 3H14A 3C14 3H14B
+BOND  3C14 3C15 3C15 3H15A 3C15 3H15B
+BOND  3C15 3C16 3C16 3H16A 3C16 3H16B 3C16 3H16C
+IMPR 3C1 3O1 2O6 3C2
+
+ACCEPTOR 3O1 3C1
+!
+BOND C3 2O1 C3 H3
+BOND C3 C2 C2 H2A C2 H2B
+BOND C2 C1 C1 H1A C1 H1B
+BOND C3 C4 C4 H4A C4 H4B
+BOND C4 C5
+BOND C5 C10
+BOND C10 C1
+BOND C10 C19 C19 H19A C19 H19B C19 H19C
+DOUBLE C5 C6
+BOND C6 H6
+BOND C6 C7 C7 H7A C7 H7B
+BOND C7 C8 C8 H8
+BOND C8 C9 C9 H9
+BOND C9 C10
+BOND C8 C14 C14 H14
+BOND C14 C13
+BOND C13 C12 C12 H12A C12 H12B
+BOND C12 C11 C11 H11A C11 H11B
+BOND C11 C9
+BOND C13 C18 C18 H18A C18 H18B C18 H18C
+BOND C14 C15 C15 H15A C15 H15B
+BOND C15 C16 C16 H16A C16 H16B
+BOND C16 C17 C17 H17
+BOND C17 C13
+BOND C17 C20 C20 H20
+BOND C20 C21 C21 H21A C21 H21B C21 H21C
+BOND C20 C22 C22 H22A C22 H22B
+BOND C22 C23 C23 H23A C23 H23B
+BOND C23 C24 C24 H24 C24 C28
+BOND C24 C25 C25 H25
+BOND C25 C26 C26 H26A C26 H26B C26 H26C
+BOND C25 C27 C27 H27A C27 H27B C27 H27C
+BOND C28 H28A C28 H28B C28 H28C
+
+!IC table by CHARMM ic generate
+!  I        J        K        L        R(I(J/K)) T(I(JK/KJ)) PHI   T(JKL)   R(KL)
+IC 2O1      2C2      *2C1     2H1        1.4081  105.94  119.70  109.70   1.1126
+IC 2O1      2O5      *2C1     2C2        1.4081  111.59  115.71  107.43   1.5153
+IC 2O2      2C3      *2C2     2H2        1.4311  111.09 -117.96  108.21   1.1180
+IC 2O2      2C1      *2C2     2C3        1.4311  111.92 -124.07  110.09   1.5154
+IC 2O3      2C4      *2C3     2H3        1.4265  111.26  117.96  108.34   1.1180
+IC 2O3      2C2      *2C3     2C4        1.4265  111.37  123.92  110.13   1.5136
+IC 2O4      2C5      *2C4     2H4        1.4207  110.62 -118.26  108.28   1.1169
+IC 2O4      2C3      *2C4     2C5        1.4207  111.06 -122.85  110.07   1.5215
+IC 2C6      2O5      *2C5     2H5        1.5134  108.13  117.49  109.70   1.1170
+IC 2C6      2C4      *2C5     2O5        1.5134  113.26  120.21  108.72   1.4397
+IC 2O6      2H62     *2C6     2H61       1.4290  109.32 -117.58  107.85   1.1139
+IC 2O6      2C5      *2C6     2H62       1.4290  111.28 -121.36  110.08   1.1132
+IC 2O5      2C1      2C2      2C3        1.4333  107.43   59.78  110.09   1.5154
+IC 2C1      2C2      2C3      2C4        1.5153  110.09  -55.03  110.13   1.5136
+IC 2C2      2C3      2C4      2C5        1.5154  110.13   53.14  110.07   1.5215
+IC 2C3      2C4      2C5      2O5        1.5136  110.07  -56.65  108.72   1.4397
+IC 2C4      2C5      2O5      2C1        1.5215  108.72   64.59  111.89   1.4333
+IC 2C5      2O5      2C1      2C2        1.4397  111.89  -65.79  107.43   1.5153
+IC 2C4      2C5      2C6      2O6        1.5215  113.26 -179.49  111.28   1.4290
+IC 2C1      2C2      2O2      2HO2       1.5153  111.92   58.40  108.23   0.9665
+IC 2C2      2C3      2O3      2HO3       1.5154  111.37  -45.84  106.80   0.9671
+IC 2C3      2C4      2O4      2HO4       1.5136  111.06   47.66  106.88   0.9667
+IC 2C5      2C6      2O6      3C1        1.5204  113.19   76.33  115.99   1.3285
+IC 2C6      2O6      3C1      3C2        1.4296  115.99  168.17  108.74   1.5289
+IC 3C2      2O6      *3C1     3O1        1.5289  108.74 -178.93  125.84   1.2161
+IC 2O6      3C1      3C2      3C3        1.3285  108.74 -174.20  112.61   1.5456
+IC 3C3      3C1      *3C2     3H2A       1.5456  112.61 -122.93  108.80   1.1082
+IC 3H2A     3C1      *3C2     3H2B       1.1082  108.80 -117.08  106.96   1.1108
+IC 3C1      3C2      3C3      3C4        1.5289  112.61  162.24  112.17   1.5345
+IC 3C4      3C2      *3C3     3H3A       1.5345  112.17 -119.22  109.83   1.1157
+IC 3H3A     3C2      *3C3     3H3B       1.1157  109.83 -117.99  109.97   1.1128
+IC 3C2      3C3      3C4      3C5        1.5456  112.17 -179.25  112.67   1.5351
+IC 3C5      3C3      *3C4     3H4A       1.5351  112.67 -122.27  109.87   1.1125
+IC 3H4A     3C3      *3C4     3H4B       1.1125  109.87 -117.43  108.48   1.1139
+IC 3C3      3C4      3C5      3C6        1.5345  112.67  169.13  112.61   1.5351
+IC 3C6      3C4      *3C5     3H5A       1.5351  112.61 -120.43  109.05   1.1139
+IC 3H5A     3C4      *3C5     3H5B       1.1139  109.05 -117.45  109.25   1.1127
+IC 3C4      3C5      3C6      3C7        1.5351  112.61  177.74  112.78   1.5350
+IC 3C7      3C5      *3C6     3H6A       1.5350  112.78 -121.68  109.50   1.1129
+IC 3H6A     3C5      *3C6     3H6B       1.1129  109.50 -117.40  108.70   1.1136
+IC 3C5      3C6      3C7      3C8        1.5351  112.78  173.60  112.61   1.5350
+IC 3C8      3C6      *3C7     3H7A       1.5350  112.61 -120.95  109.29   1.1132
+IC 3H7A     3C6      *3C7     3H7B       1.1132  109.29 -117.44  109.00   1.1129
+IC 3C6      3C7      3C8      3C9        1.5350  112.61  175.59  112.78   1.5351
+IC 3C9      3C7      *3C8     3H8A       1.5351  112.78 -121.18  109.23   1.1131
+IC 3H8A     3C7      *3C8     3H8B       1.1131  109.23 -117.39  108.90   1.1134
+IC 3C7      3C8      3C9      3C10       1.5350  112.78  175.58  112.59   1.5350
+IC 3C10     3C8      *3C9     3H9A       1.5350  112.59 -121.18  109.34   1.1129
+IC 3H9A     3C8      *3C9     3H9B       1.1129  109.34 -117.49  108.89   1.1134
+IC 3C8      3C9      3C10     3C11       1.5351  112.59  174.67  112.82   1.5349
+IC 3C11     3C9      *3C10    3H10A      1.5349  112.82 -120.94  109.04   1.1130
+IC 3H10A    3C9      *3C10    3H10B      1.1130  109.04 -117.37  109.07   1.1132
+IC 3C9      3C10     3C11     3C12       1.5350  112.82  178.04  112.62   1.5351
+IC 3C12     3C10     *3C11    3H11A      1.5351  112.62 -121.42  109.32   1.1127
+IC 3H11A    3C10     *3C11    3H11B      1.1127  109.32 -117.44  108.87   1.1134
+IC 3C10     3C11     3C12     3C13       1.5349  112.62  175.31  112.74   1.5351
+IC 3C13     3C11     *3C12    3H12A      1.5351  112.74 -121.00  109.01   1.1132
+IC 3H12A    3C11     *3C12    3H12B      1.1132  109.01 -117.37  109.08   1.1132
+IC 3C11     3C12     3C13     3C14       1.5351  112.74  178.87  112.67   1.5352
+IC 3C14     3C12     *3C13    3H13A      1.5352  112.67 -121.43  109.23   1.1131
+IC 3H13A    3C12     *3C13    3H13B      1.1131  109.23 -117.44  108.94   1.1133
+IC 3C12     3C13     3C14     3C15       1.5351  112.67  177.62  112.73   1.5344
+IC 3C15     3C13     *3C14    3H14A      1.5344  112.73 -121.25  109.16   1.1132
+IC 3H14A    3C13     *3C14    3H14B      1.1132  109.16 -117.37  109.06   1.1130
+IC 3C13     3C14     3C15     3C16       1.5352  112.73  178.91  113.43   1.5311
+IC 3C16     3C14     *3C15    3H15A      1.5311  113.43 -121.72  108.80   1.1140
+IC 3H15A    3C14     *3C15    3H15B      1.1140  108.80 -116.66  108.67   1.1140
+IC 3C14     3C15     3C16     3H16A      1.5344  113.43  -60.59  110.45   1.1112
+IC 3H16A    3C15     *3C16    3H16B      1.1112  110.45  119.92  110.52   1.1113
+IC 3H16A    3C15     *3C16    3H16C      1.1112  110.45 -120.01  110.58   1.1113
+IC 2O5      2C1      2O1      C1         1.4341  111.52  -58.57  137.88   3.7616
+IC 2C1      2O1      C1       C2         1.4070  137.88  148.30   20.85   1.5363
+IC C1       C2       C3       C4         1.5364  111.21   56.01  109.65   1.5453
+IC C4       C2       *C3      2O1        1.5453  109.65  120.63  107.90   1.4244
+IC 2O1      C2       *C3      H3         1.4244  107.90  119.54  108.27   1.1147
+IC C2       C3       C4       C5         1.5352  109.65  -55.22  112.54   1.5177
+IC C5       C3       *C4      H4A        1.5177  112.54  121.67  107.81   1.1109
+IC H4A      C3       *C4      H4B        1.1109  107.81  115.07  108.81   1.1104
+IC C3       C4       C5       C10        1.5453  112.54   53.05  115.33   1.5436
+IC C10      C4       *C5      C6         1.5436  115.33 -176.36  121.38   1.3429
+IC C4       C5       C6       C7         1.5177  121.38 -178.30  123.98   1.5022
+IC C7       C5       *C6      H6         1.5022  123.98  176.41  119.63   1.1001
+IC C5       C6       C7       C8         1.3429  123.98   12.76  112.90   1.5529
+IC C8       C6       *C7      H7A        1.5529  112.90  121.60  110.51   1.1117
+IC H7A      C6       *C7      H7B        1.1117  110.51  117.85  109.10   1.1119
+IC C6       C7       C8       C14        1.5022  112.90 -164.66  109.96   1.5225
+IC C14      C7       *C8      C9         1.5225  109.96  121.09  110.99   1.5329
+IC C9       C7       *C8      H8         1.5329  110.99  119.49  107.78   1.1119
+IC C7       C8       C14      C13        1.5529  109.96  179.79  115.56   1.5288
+IC C13      C8       *C14     C15        1.5288  115.56  126.99  117.68   1.5373
+IC C13      C8       *C14     H14        1.5288  115.56 -116.28  105.71   1.1211
+IC C8       C14      C15      C16        1.5225  117.68 -164.42  103.33   1.5351
+IC C16      C14      *C15     H15A       1.5351  103.33  117.45  109.56   1.1115
+IC H15A     C14      *C15     H15B       1.1115  109.56  121.35  112.27   1.1084
+IC C14      C15      C16      C17        1.5373  103.33    9.31  107.09   1.5659
+IC C17      C15      *C16     H16A       1.5659  107.09  119.55  108.96   1.1109
+IC H16A     C15      *C16     H16B       1.1109  108.96  120.21  111.43   1.1093
+IC C13      C16      *C17     C20        1.5480  104.85  131.64  112.13   1.5396
+IC C13      C16      *C17     H17        1.5480  104.85 -111.79  106.40   1.1160
+IC C17      C14      *C13     C12        1.5480  100.31  123.21  106.74   1.5437
+IC C12      C14      *C13     C18        1.5437  106.74  122.37  110.70   1.5519
+IC C14      C13      C18      H18A       1.5288  110.70   61.58  111.56   1.1077
+IC H18A     C13      *C18     H18B       1.1077  111.56  120.16  110.24   1.1086
+IC H18A     C13      *C18     H18C       1.1077  111.56 -120.80  111.44   1.1066
+IC C14      C13      C12      C11        1.5288  106.74   56.34  111.32   1.5434
+IC C11      C13      *C12     H12A       1.5434  111.32  121.18  111.42   1.1063
+IC H12A     C13      *C12     H12B       1.1063  111.42  118.88  108.78   1.1116
+IC C9       C12      *C11     H11A       1.5594  113.54  121.81  107.21   1.1091
+IC H11A     C12      *C11     H11B       1.1091  107.21  115.85  108.56   1.1100
+IC C10      C8       *C9      H9         1.5551  112.75 -114.70  104.69   1.1190
+IC C9       C5       *C10     C19        1.5551  111.95 -119.97  107.70   1.5521
+IC C19      C5       *C10     C1         1.5521  107.70 -119.60  109.10   1.5574
+IC C5       C10      C19      H19A       1.5436  107.70 -172.87  110.72   1.1082
+IC H19A     C10      *C19     H19B       1.1082  110.72  118.54  111.72   1.1083
+IC H19A     C10      *C19     H19C       1.1082  110.72 -120.67  110.92   1.1094
+IC C2       C10      *C1      H1A        1.5364  114.67  122.15  109.18   1.1106
+IC C2       C10      *C1      H1B        1.5364  114.67 -120.90  108.59   1.1131
+IC C1       C3       *C2      H2A        1.5364  111.21  121.57  109.25   1.1116
+IC H2A      C3       *C2      H2B        1.1116  109.25  117.37  108.87   1.1116
+IC C16      C17      C20      C22        1.5659  112.13   55.85  111.76   1.5544
+IC C22      C17      *C20     C21        1.5544  111.76  123.13  110.93   1.5438
+IC C21      C17      *C20     H20        1.5438  110.93  119.03  108.69   1.1145
+IC C17      C20      C21      H21A       1.5396  110.93   67.25  110.85   1.1067
+IC H21A     C20      *C21     H21B       1.1067  110.85 -121.42  110.50   1.1099
+IC H21A     C20      *C21     H21C       1.1067  110.85  118.26  110.94   1.1084
+IC C17      C20      C22      C23        1.5396  111.76 -169.24  114.25   1.5414
+IC C23      C20      *C22     H22A       1.5414  114.25  119.27  109.91   1.1112
+IC H22A     C20      *C22     H22B       1.1112  109.91  117.52  108.59   1.1107
+IC C20      C22      C23      C24        1.5544  114.25  172.63  113.31   1.5490
+IC C24      C22      *C23     H23A       1.5490  113.31  121.75  109.89   1.1097
+IC H23A     C22      *C23     H23B       1.1097  109.89  117.18  107.56   1.1109
+IC C22      C23      C24      C25        1.5414  113.31 -167.66  114.95   1.5287
+IC C25      C23      *C24     C28        1.5287  114.95 -124.07  111.77   1.5454
+IC C28      C23      *C24     H24        1.5454  111.77 -117.26  107.38   1.1166
+IC C23      C24      C25      C26        1.5490  114.95  -51.50  112.04   1.5418
+IC C26      C24      *C25     C27        1.5418  112.04  123.99  109.40   1.5419
+IC C26      C24      *C25     H25        1.5418  112.04 -119.29  108.05   1.1160
+IC C24      C25      C26      H26A       1.5287  112.04  -57.05  111.33   1.1092
+IC H26A     C25      *C26     H26B       1.1092  111.33  121.22  110.82   1.1095
+IC H26A     C25      *C26     H26C       1.1092  111.33 -119.73  109.79   1.1105
+IC C24      C25      C27      H27A       1.5287  109.40  -65.02  110.99   1.1090
+IC H27A     C25      *C27     H27B       1.1090  110.99  120.78  110.60   1.1105
+IC H27A     C25      *C27     H27C       1.1090  110.99 -119.50  110.05   1.1102
+IC C23      C24      C28      H28C       1.5490  111.77  178.60  110.60   1.1100
+IC H28C     C24      *C28     H28A       1.1100  110.60 -120.57  110.78   1.1093
+IC H28A     C24      *C28     H28B       1.1093  110.78 -119.84  110.51   1.1095
+
+end
+
+read param card flex @app
+* cholesterol parameters
+*
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+!
+! added from par_all35_lipid_jbl.prm by jbl
+CEL1  CTL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
+! added for new mixing rule for decalin/heptane by jbl
+! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
+CTL1  CRL1  222.500     1.500   ! alkanes, 3/92
+CRL1  CRL1  222.500     1.500   ! alkanes, 3/92
+CRL1  CTL2  222.500     1.538   ! alkanes, 3/92
+CRL1  CRL2  222.500     1.538   ! alkanes, 3/92
+CTL1  CRL2  222.500     1.538   ! alkanes, 3/92
+CRL2  CRL2  222.500     1.530   ! alkanes, 3/92
+CTL2  CRL2  222.500     1.530   ! alkanes, 3/92
+CRL1  HGA1  309.00      1.111   ! alkanes, 3/92
+CRL2  HGA2  309.00      1.111   ! alkanes, 4/98
+OHL   CRL1  428.0       1.420   !  glycerol
+CRL1  CTL3  222.500     1.538   ! alkanes, 3/92
+CEL1  CRL2  365.000     1.502   ! butene; from propene, yin,adm jr., 12/95
+CEL1  CRL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
+! Added for ergosterol (bjr 3/12)
+! CEL1  CTL1  240.000     1.502   ! butene, yin,adm jr., 12/95
+! for CHSD; added by Seonghoon, Im lab.
+CRL1  OSL   340.00      1.430   ! From CG311  OG302
+! for steryl glycoside
+CRL1     OC301     360.00     1.4150 ! from CG311  OG301
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+!
+!
+! Added from par_al35_lipid.prm by jbl
+
+CTL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
+CTL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
+CEL1 CEL1 CTL1   48.00     123.50   ! from CEL1 CEL1 CTL1
+CTL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL3 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
+OHL  CTL1 CTL3   75.700    110.10   ! glycerol
+! added for new mixing rule for decalin/heptane by jbl
+! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
+HOL  OHL  CRL1   57.500    106.00   ! glycerol
+OHL  CRL1 CRL2   75.700    110.10   ! glycerol
+OHL  CRL1 HGA1   45.900    108.89   ! glycerol
+HAL3 CTL3 CRL1   33.430    110.10   22.53   2.179  ! alkane, 4/98
+CRL1 CRL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
+CRL2 CRL1 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+HEL1 CEL1 CRL2   40.00     116.00   ! 1-butene; from propene, yin,adm jr., 12/95
+HGA2 CRL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
+HAL2 CRL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
+HGA2 CTL2 CEL1   45.00     111.50   ! 1-butene; from propene, yin,adm jr., 12/95
+CRL1 CRL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
+CEL1 CEL1 CRL2   48.00     123.50   ! from 2-butene, yin,adm jr., 12/95
+CEL1 CEL1 CRL1   48.00     123.50   ! from CEL1 CEL1 CTL1
+CRL1 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL1 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CRL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL3 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CRL2 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
+CTL2 CRL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
+CRL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
+CRL2 CRL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CRL2 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
+HGA1 CRL1 CTL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HGA1 CRL1 CRL2   34.500    110.10   22.53   2.179  ! alkane, 3/92
+CRL1 CRL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CRL1 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
+CRL1 CTL2 CTL3   58.350    113.50   11.16   2.561  ! glycerol
+HAL2 CTL2 CRL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HGA2 CRL2 CRL1   26.500    110.10   22.53   2.179  ! alkane, 4/98
+CRL1 CTL2 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CRL1 CRL2 CRL2   58.350    113.50   11.16   2.561  ! glycerol
+CRL1 CEL1 CRL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
+CRL1 CRL1 CRL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
+CTL1 CRL1 CRL2   58.350    113.50   11.16   2.561  ! glycerol
+HGA1 CRL1 CTL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
+HGA1 CRL1 CRL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
+CTL1 CRL1 CRL1   53.350    111.00    8.00   2.561  ! alkane, 3/92
+HAL1 CTL1 CRL1   34.500    110.10   22.53   2.179  ! alkane, 3/92
+CRL1 CTL1 CTL3   53.350    108.50    8.00   2.561  ! alkane, 3/92
+CRL1 CTL1 CTL2   58.350    113.50   11.16   2.561  ! glycerol
+CEL2 CEL1 CRL2   48.00     126.00   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CRL2 CRL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CTL2 CRL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CRL2 CTL2   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CRL2 CTL3   32.00     112.20   ! 1-butene; from propene, yin,adm jr., 12/95
+CEL1 CRL2 CEL1   30.0      114.0    ! 1,4-dipentene, adm jr., 2/00
+CTL1 CRL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
+CRL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
+CTL1 CEL1 CRL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
+CRL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
+HGA2 CRL2 HGA2   35.500    109.00    5.40   1.80200 ! alkane, 3/92
+HGA2 CRL2 CRL2   26.500    110.10   22.53   2.179  ! alkane, 4/98
+HGA1 CRL1 CTL3   34.500    110.10   22.53   2.179  ! alkane, 3/92
+CRL2 CRL2 CRL2   58.350    113.60   11.16   2.561  ! alkane, 3/92
+!Angles appended for ergosterol (bjr)
+CEL1 CEL1 CEL1    48.00    123.50   ! From CEL1 CEL1 CTL1
+CRL1 CEL1 CRL1    50.00    113.00   ! From CTL1 CEL1 CTL2
+CEL1 CRL1 HGA1    45.00    111.50   ! From HAL2 CTL2 CEL1
+HEL1 CEL1 CTL1    40.00    116.00   ! From HAL2 CTL2 CEL1
+CTL1 CEL1 CTL1    50.00    113.00   !guess from CTL1 CEL1 CTL2
+CEL1 CTL1 HAL1    45.00    111.50   !guess from HAL2 CTL2 CEL1
+! for CHSD; added by Seonghoon, Im lab.
+HGA1 CRL1 OSL    60.00     109.50   ! From OG302  CG311  HGA1
+OSL  CRL1 CRL2  115.00     109.70   ! From CG321  CG311  OG302
+CRL1 OSL  CL     40.00     109.60   30.00   2.2651 ! From CG2O2  OG302  CG311
+! for Lanosterol
+CTL3     CRL1     CTL3   58.350    113.50   11.16   2.561 ! CTL3 CTL1 CTL3 or CG331  CG301  CG331
+CTL3     CEL1     CTL3   58.350    113.50   11.16   2.561 ! CTL3 CTL1 CTL3 or CG331  CG301  CG331
+! for steryl glycoside
+CC3162 OC301 CRL1   95.00    109.70 ! from CG321 OG301 CG321
+OC301  CRL1  HGA1   60.00    109.50 ! from OG301  CG311  HGA1
+OC301  CRL1  CRL2   115.00   109.70 ! from CG321 CG311 OG302
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+!
+! added for new mixing rule for decalin/heptane by jbl
+! CRL1 equivalent to CTL1, HGA1 equivalent to HAL1, etc. (jbl)
+CRL1 CRL1 CTL1 CTL2     0.000   3     0.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL3     0.1218  3   180.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL3     0.2175  2   180.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL3     0.2398  1   180.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL2     0.1218  3   180.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL2     0.2175  2   180.00 ! 6/10, jbk
+CRL1 CTL1 CTL2 CTL2     0.2398  1   180.00 ! 6/10, jbk
+CRL1 CRL2 CEL1 CRL1     0.30    3   180.0  ! torR1
+CTL1 CRL2 CEL1 CRL1     0.30    3   180.0  ! torR1
+CRL1 CTL2 CEL1 CRL1     0.30    3   180.0  ! torR1
+CRL1 CRL2 CEL1 CTL1     0.30    3   180.0  ! torR1
+CTL1 CTL2 CEL1 CRL1     0.30    3   180.0  ! torR1
+CTL1 CRL2 CEL1 CTL1     0.30    3   180.0  ! torR1
+CRL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
+X    CRL1 OHL  X        0.14    3     0.00 ! glycerol
+X    CRL2 OHL  X        0.14    3     0.00 ! glycerol
+CRL2 CEL1 CRL1 CRL1     0.00    3   180.0  ! bR12
+CTL2 CEL1 CRL1 CRL1     0.00    3   180.0  ! bR12
+CRL2 CEL1 CTL1 CRL1     0.00    3   180.0  ! bR12
+CRL2 CEL1 CRL1 CTL1     0.00    3   180.0  ! bR12
+CTL2 CEL1 CTL1 CRL1     0.00    3   180.0  ! bR12
+CTL2 CEL1 CRL1 CTL1     0.00    3   180.0  ! bR12
+CRL2 CEL1 CTL1 CTL1     0.00    3   180.0  ! bR12
+CTL2 CEL1 CRL1 CTL3     0.00    3   180.0  ! bR12
+CRL2 CEL1 CTL1 CTL3     0.00    3   180.0  ! bR12
+CRL2 CEL1 CRL1 CRL2     0.30    3   180.0  ! torR1
+CRL2 CEL1 CRL1 CTL2     0.30    3   180.0  ! torR1
+CRL2 CEL1 CTL1 CRL2     0.30    3   180.0  ! torR1
+CTL2 CEL1 CRL1 CRL2     0.30    3   180.0  ! torR1
+CRL2 CEL1 CTL1 CTL2     0.30    3   180.0  ! torR1
+CTL2 CEL1 CRL1 CTL2     0.30    3   180.0  ! torR1
+CTL2 CEL1 CTL1 CRL2     0.30    3   180.0  ! torR1
+CEL1 CEL1 CRL2 HGA2     0.3000  3   180.00 !2-butene, adm jr., 4/04
+CEL1 CEL1 CRL2 HAL2     0.3000  3   180.00 !2-butene, adm jr., 4/04
+CEL1 CEL1 CTL2 HGA2     0.3000  3   180.00 !2-butene, adm jr., 4/04
+CEL1 CEL1 CRL2 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL2 CRL1     1.3000  3   180.0  !
+CEL1 CEL1 CTL2 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL2 CRL1     1.3000  3   180.0  !
+CEL1 CEL1 CRL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL2 CTL1     1.3000  3   180.0  !
+CEL1 CEL1 CRL1 CRL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL1 CRL2     1.3000  3   180.0  !
+CEL1 CEL1 CTL1 CRL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL1 CRL2     1.3000  3   180.0  !
+CEL1 CEL1 CRL1 CTL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL1 CTL2     1.3000  3   180.0  !
+CEL1 CEL1 CRL1 CTL3     0.5000  1   180.0  ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL1 CTL3     1.3000  3   180.0  !
+CEL1 CEL1 CRL2 CTL3     0.9000  1   180.00 !2-pentene and 3-heptene
+CEL1 CEL1 CRL2 CTL3     0.2000  2   180.00 !2-pentene and 3-heptene
+CEL1 CRL2 CRL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL3     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL3     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL3     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CEL1 CRL2 CEL1     1.000   1   180.00 !2,5-diheptane
+CEL1 CEL1 CRL2 CEL1     0.100   2     0.00 !2,5-diheptane
+CEL1 CEL1 CRL2 CEL1     0.300   3   180.00 !2,5-diheptane
+CEL1 CEL1 CRL2 CEL1     0.200   4     0.00 !2,5-diheptane
+CEL1 CEL1 CRL1 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL1 CRL1     1.3000  3   180.0  !
+CEL1 CEL1 CTL1 CRL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL1 CRL1     1.3000  3   180.0  !
+CEL1 CEL1 CRL1 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CRL1 CTL1     1.3000  3   180.0  !
+CEL1 CEL1 CRL2 CRL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CRL2 CRL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CRL2 CRL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CRL2 CTL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CRL2 CTL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CRL2 CTL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CTL2 CRL2     0.9100  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CTL2 CRL2     0.1800  2    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CEL1 CTL2 CRL2     0.1700  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda, 6/18)
+CEL1 CRL2 CRL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CTL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CTL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CTL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CTL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CTL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CRL2 CTL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CRL2 CTL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CRL2     0.1400  1    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CRL2     0.1700  2      0.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+CEL1 CTL2 CRL2 CRL2     0.0500  3    180.0 !2-hexene, adm jr., 11/09 (from jbklauda)
+X    CRL1 CTL1 X        0.200   3     0.00 ! alkane, 3/92
+X    CRL1 CRL1 X        0.200   3     0.00 ! alkane, 3/92
+X    CRL1 CTL2 X        0.200   3     0.00 ! alkane, 3/92
+X    CRL1 CRL2 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL1 CRL2 X        0.200   3     0.00 ! alkane, 3/92
+X    CRL1 CTL3 X        0.200   3     0.00 ! alkane, 3/92
+X    CTL2 CRL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CRL2 CRL2 X        0.1900  3     0.00 ! alkane, 4/98, yin and mackerell
+X    CRL2 CTL3 X        0.1600  3     0.00 ! alkane, 4/98, yin and mackerell
+CRL2 CEL1 CRL1 CTL3     0.00    3   180.0  ! bR12
+X    CRL1 NH3L X        0.1000  3     0.00 ! for POPS
+HEL1 CEL1 CRL2 CRL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
+HEL1 CEL1 CTL2 CRL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
+HEL1 CEL1 CRL2 CTL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
+HEL1 CEL1 CRL2 CTL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CTL2 CRL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CRL2 CTL3     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+HEL1 CEL1 CRL2 HGA2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+HEL1 CEL1 CTL2 HGA2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+HEL1 CEL1 CRL2 HAL2     0.0000  3     0.00 ! butene, adm jr., 2/00 update
+CEL1 CRL2 CEL1 HEL1     0.000   2     0.00 !1,4-dipentene
+CEL1 CRL2 CEL1 HEL1     0.000   3     0.00 !1,4-dipentene
+CRL2 CEL1 CEL2 HEL2     5.2000  2   180.00 ! propene, yin,adm jr., 12/95
+CEL2 CEL1 CRL2 CRL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 CRL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CRL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CTL2 CRL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 CTL2     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 CTL2     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 CTL3     0.5000  1   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 CTL3     1.3000  3   180.00 ! 1-butene, adm jr., 2/00 update
+CEL2 CEL1 CRL2 HGA2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
+CEL2 CEL1 CTL2 HGA2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
+CEL2 CEL1 CRL2 HAL2     0.1200  3     0.00 ! 1-butene, yin,adm jr., 12/95
+CEL2 CEL1 CRL2 CEL1     1.200   1   180.00 !1,4-dipentene
+CEL2 CEL1 CRL2 CEL1     0.400   2   180.00 !1,4-dipentene
+CEL2 CEL1 CRL2 CEL1     1.300   3   180.00 !1,4-dipentene
+HGA2 CRL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HAL2 CRL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HGA2 CTL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HGA2 CRL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HGA2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HAL2 CRL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HAL2 CTL2 CEL1 CRL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+HEL1 CEL1 CRL2 CRL2     0.1200  3     0.00 ! butene, yin,adm jr., 12/95
+!Dihedrals appended for ergosterol (bjr)
+CEL1 CEL1 CTL1 HAL1     0.3000  3   180.00 ! From 2-butene
+CEL1 CEL1 CRL1 HGA1     0.3000  3   180.00 ! From CEL1 CEL1 CRL2 HGA2
+X CEL1 CTL1 X           0.000   3   180.00 ! from br12
+HAL2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+CEL1 CEL1 CTL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL2 CTL1     1.3000  3   180.0  !
+CTL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
+X CEL1 CRL1 X           0.000   3   180.00 ! from br12
+! for CHSD; added by Seonghoon, Im lab.
+HGA1 CRL1 OSL  CL       0.0000  3     0.00 ! From HGA1   CG311  OG302  CG2O2
+CL   OSL  CRL1 CRL2     0.7000  1   180.00 ! From CG321  CG311  OG302  CG2O2
+! for Lanosterol
+CRL2     CRL2     CEL1     CRL1      0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
+CTL3     CEL1     CTL3     HAL3      0.1600  3     0.00 ! CG331  CG301  CG331  HGA3
+! for steryl glycoside
+CC3162   OC301    CRL1     HGA1   0.2840  3     0.00 ! from HGA1 CG311 OG301 CG331
+CC3162   OC301    CRL1     CRL2   0.4000  1     0.00 ! from CG331 CG311 OG301 CG331
+CC3162   OC301    CRL1     CRL2   0.4900  3     0.00 ! from CG331 CG311 OG301 CG331
+HCA1     CC3162   OC301    CRL1   0.2840  3     0.00 ! from HGA1 CG311 OG301 CG331
+OC3C61   CC3162   OC301    CRL1   0.5100  1     0.00 ! from OG301 CG301 OG301 CG331
+OC3C61   CC3162   OC301    CRL1   0.6700  2     0.00 ! from OG301 CG301 OG301 CG331
+OC3C61   CC3162   OC301    CRL1   0.2600  3     0.00 ! from OG301 CG301 OG301 CG331
+CC3161   CC3162   OC301    CRL1   0.4000  1     0.00 ! from CG331 CG311 OG301 CG331
+CC3161   CC3162   OC301    CRL1   0.4900  3     0.00 ! from CG331 CG311 OG301 CG331
+
+NONBONDED nbxmod  5 atom cdiel fshift vatom vdistance vfswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4
+!
+! added for new mixing rule for decalin and heptane by jbl
+
+NBFIX
+!               Emin        Rmin
+!            (kcal/mol)     (A)
+!
+! added for new mixing rule for decalin/heptane by jbl
+CRL1 HAL2 -0.0321 3.3500
+HGA1 HAL2 -0.0359 2.6800
+CRL2 HAL2 -0.0415 3.3600
+HGA2 HAL2 -0.0317 2.6800
+CRL1 HAL1 -0.0293 3.3500
+HGA1 HAL1 -0.0329 2.6800
+CRL2 HAL1 -0.0379 3.3600
+HGA2 HAL1 -0.0289 2.6800
+CRL1 CTL1 -0.0275 4.0100
+HGA1 CTL1 -0.0308 3.3400
+CRL2 CTL1 -0.0355 4.0200
+HGA2 CTL1 -0.0271 3.3400
+
+end
+
+return
+
+endif
+
+! Original model of Suits et al., which is used on ANTON as well as
+!being suitable for other systems (set chol_model 2 (or anything but 1....))
+!
+!Suits, F., Pitman, M., MacKerell, A.D., Jr., Feller, S.E. "Molecular Level
+!Organization of Saturated and Polyunsaturated Fatty Acids in a
+!Phosphatidylcholine Bilayer Containing Cholesterol" Biochemistry,
+!43(49):15318-28, 2004
+!
+
+read rtf card @app
+* cholesterol residues
+*
+36  1
+
+RESI CHL1          0.00  !cholesterol (name to avoid conflict with choline)
+! atoms names correspond to the correct cholesterol nomenclature
+GROUP
+ATOM C3   CTL1     0.14
+ATOM H3   HAL1     0.09
+ATOM O3   OHL     -0.66
+ATOM H3'  HOL      0.43
+GROUP
+ATOM C4   CTL2    -0.18
+ATOM H4A  HAL2     0.09
+ATOM H4B  HAL2     0.09
+GROUP
+ATOM C5   CEL1     0.00
+ATOM C6   CEL1    -0.15
+ATOM H6   HEL1     0.15
+GROUP
+ATOM C7   CTL2    -0.18
+ATOM H7A  HAL2     0.09
+ATOM H7B  HAL2     0.09
+GROUP
+ATOM C8   CTL1    -0.09
+ATOM H8   HAL1     0.09
+GROUP
+ATOM C14  CTL1    -0.09
+ATOM H14  HAL1     0.09
+GROUP
+ATOM C15  CTL2    -0.18
+ATOM H15A HAL2     0.09
+ATOM H15B HAL2     0.09
+GROUP
+ATOM C16  CTL2    -0.18
+ATOM H16A HAL2     0.09
+ATOM H16B HAL2     0.09
+GROUP
+ATOM C17  CTL1    -0.09
+ATOM H17  HAL1     0.09
+GROUP
+ATOM C13  CTL1     0.00
+GROUP
+ATOM C18  CTL3    -0.27  !methyl at c13
+ATOM H18A HAL3     0.09
+ATOM H18B HAL3     0.09
+ATOM H18C HAL3     0.09
+GROUP
+ATOM C12  CTL2    -0.18
+ATOM H12A HAL2     0.09
+ATOM H12B HAL2     0.09
+GROUP
+ATOM C11  CTL2    -0.18
+ATOM H11A HAL2     0.09
+ATOM H11B HAL2     0.09
+GROUP
+ATOM C9   CTL1    -0.09
+ATOM H9   HAL1     0.09
+GROUP
+ATOM C10  CTL1     0.00
+GROUP
+ATOM C19  CTL3    -0.27  !methyl at c10
+ATOM H19A HAL3     0.09
+ATOM H19B HAL3     0.09
+ATOM H19C HAL3     0.09
+GROUP
+ATOM C1   CTL2    -0.18
+ATOM H1A  HAL2     0.09
+ATOM H1B  HAL2     0.09
+GROUP
+ATOM C2   CTL2    -0.18
+ATOM H2A  HAL2     0.09
+ATOM H2B  HAL2     0.09
+GROUP
+ATOM C20  CTL2    -0.09
+ATOM H20  HAL2     0.09
+GROUP
+ATOM C21  CTL3    -0.27
+ATOM H21A HAL3     0.09
+ATOM H21B HAL3     0.09
+ATOM H21C HAL3     0.09
+GROUP
+ATOM C22  CTL2    -0.18
+ATOM H22A HAL2     0.09
+ATOM H22B HAL2     0.09
+GROUP
+ATOM C23  CTL2    -0.18
+ATOM H23A HAL2     0.09
+ATOM H23B HAL2     0.09
+GROUP
+ATOM C24  CTL2    -0.18  !beyond this nomenclature may not be correct
+ATOM H24A HAL2     0.09
+ATOM H24B HAL2     0.09
+GROUP
+ATOM C25  CTL1    -0.09  !c25
+ATOM H25  HAL1     0.09
+GROUP
+ATOM C26  CTL3    -0.27  !terminal methyl, c26
+ATOM H26A HAL3     0.09
+ATOM H26B HAL3     0.09
+ATOM H26C HAL3     0.09
+GROUP
+ATOM C27  CTL3    -0.27  !terminal methyl, c27
+ATOM H27A HAL3     0.09
+ATOM H27B HAL3     0.09
+ATOM H27C HAL3     0.09
+
+BOND C3   O3   C3   H3   O3   H3'
+BOND C3   C2   C2   H2A  C2   H2B
+BOND C2   C1   C1   H1A  C1   H1B
+BOND C3   C4   C4   H4A  C4   H4B
+BOND C4   C5
+BOND C5   C10
+BOND C10  C1
+BOND C10  C19  C19  H19A C19  H19B C19  H19C
+DOUBLE C5   C6
+BOND C6   H6
+BOND C6   C7   C7   H7A  C7   H7B
+BOND C7   C8   C8   H8
+BOND C8   C9   C9   H9
+BOND C9   C10
+BOND C8   C14  C14  H14
+BOND C14  C13
+BOND C13  C12  C12  H12A C12  H12B
+BOND C12  C11  C11  H11A C11  H11B
+BOND C11  C9
+BOND C13  C18  C18  H18A C18  H18B C18  H18C
+BOND C14  C15  C15  H15A C15  H15B
+BOND C15  C16  C16  H16A C16  H16B
+BOND C16  C17  C17  H17
+BOND C17  C13
+BOND C17  C20  C20  H20
+BOND C20  C21  C21  H21A C21  H21B C21  H21C
+BOND C20  C22  C22  H22A C22  H22B
+BOND C22  C23  C23  H23A C23  H23B
+BOND C23  C24  C24  H24A C24  H24B
+BOND C24  C25  C25  H25
+BOND C25  C26  C26  H26A C26  H26B C26  H26C
+BOND C25  C27  C27  H27A C27  H27B C27  H27C
+!ICs based on CHARMM optimized structure
+IC C1   C2   C3   C4    1.5383  110.44   55.92  110.66   1.5367
+IC C4   C2   *C3  O3    1.5367  110.66  120.28  109.14   1.4158
+IC O3   C2   *C3  H3    1.4158  109.14  118.92  109.40   1.1155
+IC C2   C3   O3   H3'   1.5311  109.14  -58.51  105.39   0.9593
+IC C2   C3   C4   C5    1.5311  110.66  -55.96  111.70   1.5156
+IC C5   C3   *C4  H4A   1.5156  111.70  121.99  109.16   1.1099
+IC H4A  C3   *C4  H4B   1.1099  109.16  115.03  107.34   1.1142
+IC C3   C4   C5   C10   1.5367  111.70   54.04  115.09   1.5304
+IC C10  C4   *C5  C6    1.5304  115.09 -177.32  121.28   1.3432
+IC C4   C5   C6   C7    1.5156  121.28 -178.39  123.88   1.5018
+IC C7   C5   *C6  H6    1.5018  123.88  177.19  119.54   1.1001
+IC C5   C6   C7   C8    1.3432  123.88   14.50  112.36   1.5506
+IC C8   C6   *C7  H7A   1.5506  112.36  122.18  110.84   1.1114
+IC H7A  C6   *C7  H7B   1.1114  110.84  118.17  109.17   1.1124
+IC C6   C7   C8   C14   1.5018  112.36 -165.89  110.02   1.5202
+IC C14  C7   *C8  C9    1.5202  110.02  121.07  110.84   1.5327
+IC C9   C7   *C8  H8    1.5327  110.84  119.34  108.18   1.1123
+IC C7   C8   C14  C13   1.5506  110.02  179.73  115.21   1.5247
+IC C13  C8   *C14 C15   1.5247  115.21  126.69  117.86   1.5382
+IC C13  C8   *C14 H14   1.5247  115.21 -116.05  105.83   1.1205
+IC C8   C14  C15  C16   1.5202  117.86 -163.10  103.40   1.5360
+IC C16  C14  *C15 H15A  1.5360  103.40  117.45  109.62   1.1113
+IC H15A C14  *C15 H15B  1.1113  109.62  121.32  111.94   1.1082
+IC C14  C15  C16  C17   1.5382  103.40    7.85  106.79   1.5620
+IC C17  C15  *C16 H16A  1.5620  106.79  118.96  109.25   1.1107
+IC H16A C15  *C16 H16B  1.1107  109.25  120.76  111.65   1.1090
+IC C13  C16  *C17 C20   1.5401  104.94  132.02  112.36   1.5633
+IC C13  C16  *C17 H17   1.5401  104.94 -111.76  106.42   1.1153
+IC C17  C14  *C13 C12   1.5401  100.27  122.68  106.98   1.5408
+IC C12  C14  *C13 C18   1.5408  106.98  122.91  110.83   1.5518
+IC C14  C13  C18  H18A  1.5247  110.83   60.33  111.48   1.1077
+IC H18A C13  *C18 H18B  1.1077  111.48  119.80  110.01   1.1086
+IC H18A C13  *C18 H18C  1.1077  111.48 -121.00  111.71   1.1067
+IC C14  C13  C12  C11   1.5247  106.98   56.78  111.10   1.5422
+IC C11  C13  *C12 H12A  1.5422  111.10  121.37  111.21   1.1067
+IC H12A C13  *C12 H12B  1.1067  111.21  118.82  108.68   1.1119
+IC C9   C12  *C11 H11A  1.5593  113.54  121.67  107.06   1.1093
+IC H11A C12  *C11 H11B  1.1093  107.06  115.98  108.75   1.1100
+IC C10  C8   *C9  H9    1.5531  112.73 -114.54  104.68   1.1185
+IC C9   C5   *C10 C19   1.5531  111.91 -120.04  108.03   1.5524
+IC C19  C5   *C10 C1    1.5524  108.03 -119.87  109.26   1.5579
+IC C5   C10  C19  H19A  1.5304  108.03 -172.88  110.67   1.1082
+IC H19A C10  *C19 H19B  1.1082  110.67  118.48  111.77   1.1080
+IC H19A C10  *C19 H19C  1.1082  110.67 -120.66  110.97   1.1095
+IC C2   C10  *C1  H1A   1.5383  114.55  122.42  109.26   1.1104
+IC C2   C10  *C1  H1B   1.5383  114.55 -120.71  108.29   1.1134
+IC C1   C3   *C2  H2A   1.5383  110.44  121.16  109.41   1.1119
+IC H2A  C3   *C2  H2B   1.1119  109.41  118.30  109.70   1.1112
+IC C16  C17  C20  C22   1.5620  112.36   55.21  110.55   1.5476
+IC C22  C17  *C20 C21   1.5476  110.55  125.88  113.32   1.5349
+IC C21  C17  *C20 H20   1.5349  113.32  118.87  107.27   1.1157
+IC C17  C20  C21  H21A  1.5633  113.32   64.90  110.93   1.1077
+IC H21A C20  *C21 H21B  1.1077  110.93 -121.00  110.41   1.1104
+IC H21A C20  *C21 H21C  1.1077  110.93  118.40  111.29   1.1085
+IC C17  C20  C22  C23   1.5633  110.55 -174.59  115.12   1.5394
+IC C23  C20  *C22 H22A  1.5394  115.12  120.23  109.35   1.1116
+IC H22A C20  *C22 H22B  1.1116  109.35  117.13  108.75   1.1121
+IC C20  C22  C23  C24   1.5476  115.12  172.50  112.25   1.5377
+IC C24  C22  *C23 H23A  1.5377  112.25  121.13  109.69   1.1108
+IC H23A C22  *C23 H23B  1.1108  109.69  118.14  108.99   1.1129
+IC C22  C23  C24  C25   1.5394  112.25 -176.23  114.06   1.5418
+IC C25  C23  *C24 H24A  1.5418  114.06  120.56  108.44   1.1132
+IC H24A C23  *C24 H24B  1.1132  108.44  117.11  109.39   1.1121
+IC C23  C24  C25  C26   1.5377  114.06  174.26  111.24   1.5378
+IC C26  C24  *C25 C27   1.5378  111.24  119.63  112.86   1.5381
+IC C26  C24  *C25 H25   1.5378  111.24 -119.50  108.47   1.1151
+IC C24  C25  C26  H26A  1.5418  111.24 -178.53  110.52   1.1105
+IC H26A C25  *C26 H26B  1.1105  110.52  120.00  110.36   1.1105
+IC H26A C25  *C26 H26C  1.1105  110.52 -120.09  110.33   1.1106
+IC C24  C25  C27  H27A  1.5418  112.86 -178.28  110.40   1.1105
+IC H27A C25  *C27 H27B  1.1105  110.40  119.95  110.31   1.1105
+IC H27A C25  *C27 H27C  1.1105  110.40 -119.82  110.77   1.1097
+
+RESI CHNS          0.00 !cholesterol with sidechain beyond c18(c20) omitted
+! atoms names after the comments correspond to the
+! correct cholesterol nomenclature
+GROUP
+ATOM C1   CTL1     0.14  !c3
+ATOM H1   HAL1     0.09
+ATOM O1   OHL     -0.66
+ATOM HO1  HOL      0.43
+
+ATOM C2   CTL2    -0.18  !c4
+ATOM H2   HAL2     0.09
+ATOM H2'  HAL2     0.09
+
+ATOM C3   CEL1     0.00  !c5
+ATOM C4   CEL1    -0.15  !c6
+ATOM H4   HEL1     0.15
+
+ATOM C5   CTL2    -0.18  !c7
+ATOM H5   HAL2     0.09
+ATOM H5'  HAL2     0.09
+
+ATOM C6   CTL1    -0.09  !c8
+ATOM H6   HAL1     0.09
+
+ATOM C7   CTL1    -0.09  !c14
+ATOM H7   HAL1     0.09
+
+ATOM C8   CTL2    -0.18  !c15
+ATOM H8   HAL2     0.09
+ATOM H8'  HAL2     0.09
+
+ATOM C9   CTL2    -0.18  !c16
+ATOM H9   HAL2     0.09
+ATOM H9'  HAL2     0.09
+
+ATOM C10  CTL1    -0.09  !c17
+ATOM H10  HAL1     0.09
+
+ATOM C11  CTL1     0.00  !c13
+
+ATOM CC11 CTL3    -0.27  !c18, methyl at c13
+ATOM H111 HAL3     0.09
+ATOM H112 HAL3     0.09
+ATOM H113 HAL3     0.09
+
+ATOM C12  CTL2    -0.18  !c12
+ATOM H12  HAL2     0.09
+ATOM H12' HAL2     0.09
+
+ATOM C13  CTL2    -0.18  !c11
+ATOM H13  HAL2     0.09
+ATOM H13' HAL2     0.09
+
+ATOM C14  CTL1    -0.09  !c9
+ATOM H14  HAL1     0.09
+
+ATOM C15  CTL1     0.00  !c10
+
+ATOM CC15 CTL3    -0.27  !c19, methyl at c10
+ATOM H151 HAL3     0.09
+ATOM H152 HAL3     0.09
+ATOM H153 HAL3     0.09
+
+ATOM C16  CTL2    -0.18  !c1
+ATOM H16  HAL2     0.09
+ATOM H16' HAL2     0.09
+
+ATOM C17  CTL2    -0.18  !c2
+ATOM H17  HAL2     0.09
+ATOM H17' HAL2     0.09
+
+ATOM C18  CTL3    -0.27  !c20
+ATOM H181 HAL3     0.09
+ATOM H182 HAL3     0.09
+ATOM H183 HAL3     0.09
+
+BOND C1 O1 C1 H1 C1 C2
+BOND O1 HO1
+BOND C2 C3 C2 H2 C2 H2'
+DOUBLE C3 C4
+BOND C4 C5 C4 H4
+BOND C5 C6 C5 H5 C5 H5'
+BOND C6 C7 C6 H6
+BOND C7 C8 C7 H7
+BOND C8 C9 C8 H8 C8 H8'
+BOND C9 C10 C9 H9 C9 H9'
+BOND C10 C18 C10 C11 C10 H10
+BOND C11 CC11 C11 C7 C11 C12
+BOND CC11 H111 CC11 H112 CC11 H113
+BOND C12 C13 C12 H12 C12 H12'
+BOND C13 C14 C13 H13 C13 H13'
+BOND C14 C15 C14 C6 C14 H14
+BOND C15 C16 C15 C3 C15 CC15
+BOND CC15 H151 CC15 H152 CC15 H153
+BOND C16 C17 C16 H16 C16 H16'
+BOND C17 C1 C17 H17 C17 H17'
+BOND C18  H181 C18 H182 C18 H183
+
+!DONO HO1 O1
+!ACCE O1
+
+IC O1   C1   C2   C3     1.4158  109.24 -176.17  111.80   1.5153
+IC C1   C2   C3   C4     1.5368  111.80 -123.48  121.41   1.3430
+IC C2   C3   C4   C5     1.5153  121.41 -178.76  123.84   1.5019
+IC C3   C4   C5   C6     1.3430  123.84   14.64  112.44   1.5504
+IC C4   C5   C6   C7     1.5019  112.44 -166.16  109.90   1.5192
+IC C5   C6   C7   C8     1.5504  109.90  -54.73  118.74   1.5447
+IC C6   C7   C8   C9     1.5192  118.74 -161.90  103.72   1.5418
+IC C7   C8   C9   C10    1.5447  103.72    5.69  105.45   1.5530
+IC C8   C9   C10  C11    1.5418  105.45   21.50  105.85   1.5300
+IC C9   C10  C11  C12    1.5530  105.85 -155.90  116.00   1.5351
+IC C7   C12  *C11 CC11   1.5194  108.58 -123.00  111.88   1.5530
+IC C10  C11  C12  C13    1.5300  116.00  167.75  110.42   1.5414
+IC C10  C11  C7   C8     1.5300   99.46   43.93  105.86   1.5447
+IC C11  C12  C13  C14    1.5351  110.42  -52.28  113.50   1.5626
+IC CC11 C11  C12  C13    1.5530  111.88  -66.16  110.42   1.5414
+IC CC11 C11  C7   C8     1.5530  111.12  -70.96  105.86   1.5447
+IC C12  C13  C14  C15    1.5414  113.50  179.43  114.52   1.5524
+IC C13  C14  C15  CC15   1.5626  114.52  -50.80  109.07   1.5522
+IC C13  C14  C15  C16    1.5626  114.52   69.29  108.64   1.5574
+IC C13  C14  C6   C7     1.5626  113.16  -48.42  109.31   1.5192
+IC CC15 C15  C16  C17    1.5522  110.15  -68.75  114.54   1.5383
+IC C14  C15  C16  C17    1.5524  108.64  171.83  114.54   1.5383
+IC C14  C15  C3   C4     1.5524  111.86    7.71  123.46   1.3430
+IC C15  C16  C17  C1     1.5574  114.54  -54.68  110.51   1.5312
+IC C11  C9   *C10 C18    1.5300  105.85  126.88  114.22   1.5413
+IC O1   C2   *C1  H1     1.4158  109.24 -119.02  109.53   1.1156
+IC C2   C1   O1   HO1    1.5368  109.24   62.69  105.39   0.9593
+IC C3   C1   *C2  H2     1.5153  111.80  121.88  109.11   1.1100
+IC C3   C1   *C2  H2'    1.5153  111.80 -123.05  107.36   1.1142
+IC C5   C3   *C4  H4     1.5019  123.84  177.13  119.55   1.1001
+IC C6   C4   *C5  H5     1.5504  112.44  122.17  110.88   1.1114
+IC C6   C4   *C5  H5'    1.5504  112.44 -119.69  109.16   1.1124
+IC C7   C5   *C6  H6     1.5192  109.90 -119.58  108.19   1.1122
+IC C8   C6   *C7  H7     1.5447  118.74  117.73  105.77   1.1205
+IC C9   C7   *C8  H8     1.5418  103.72  117.51  109.61   1.1108
+IC C9   C7   *C8  H8'    1.5418  103.72 -121.25  111.67   1.1078
+IC C10  C8   *C9  H9     1.5530  105.45  118.45  109.64   1.1105
+IC C10  C8   *C9  H9'    1.5530  105.45 -120.18  112.16   1.1085
+IC C18  C9   *C10 H10    1.5413  114.22  119.69  107.07   1.1162
+IC C7   C11  CC11 H111   1.5194  111.12 -178.60  110.01   1.1092
+IC H111 C11  *CC1 H112   1.1092  110.01  118.82  111.63   1.1068
+IC H111 C11  *CC1 H113   1.1092  110.01 -120.26  111.66   1.1075
+IC C13  C11  *C12 H12    1.5414  110.42  122.09  109.96   1.1102
+IC C13  C11  *C12 H12'   1.5414  110.42 -119.49  108.88   1.1120
+IC C14  C12  *C13 H13    1.5626  113.50  121.59  107.14   1.1091
+IC C14  C12  *C13 H13'   1.5626  113.50 -122.38  108.79   1.1098
+IC C13  C6   *C14 H14    1.5626  113.16  113.80  104.59   1.1184
+IC C3   C15  CC15 H151   1.5435  107.81 -172.81  110.68   1.1082
+IC H151 C15  *CC1 H152   1.1082  110.68  118.52  111.71   1.1081
+IC H151 C15  *CC1 H153   1.1082  110.68 -120.68  110.98   1.1094
+IC C17  C15  *C16 H16    1.5383  114.54  122.43  109.27   1.1104
+IC C17  C15  *C16 H16'   1.5383  114.54 -120.70  108.26   1.1134
+IC C16  C1   *C17 H17    1.5383  110.51  121.12  109.37   1.1120
+IC C16  C1   *C17 H17'   1.5383  110.51 -120.62  109.70   1.1111
+!use hbuild for c18 hydrogens
+
+RESI CHM1          0.00 !cholesterol analog with only rings 1 and 2
+                        !and the position 19 methyl
+! atoms names after the comments correspond to the
+! correct cholesterol nomenclature
+!
+!ring 1
+!
+GROUP
+ATOM C1   CTL1     0.14  !c3
+ATOM H1   HAL1     0.09
+ATOM O1   OHL     -0.66
+ATOM HO1  HOL      0.43
+
+ATOM C2   CTL2    -0.18  !c4
+ATOM H2   HAL2     0.09
+ATOM H2'  HAL2     0.09
+
+ATOM C3   CEL1     0.00  !c5
+
+ATOM C15  CTL1     0.00  !c10
+
+ATOM C16  CTL2    -0.18  !c1
+ATOM H16  HAL2     0.09
+ATOM H16' HAL2     0.09
+
+ATOM C17  CTL2    -0.18  !c2
+ATOM H17  HAL2     0.09
+ATOM H17' HAL2     0.09
+
+ATOM CC15 CTL3    -0.27  !c19, methyl at c10
+ATOM H151 HAL3     0.09
+ATOM H152 HAL3     0.09
+ATOM H153 HAL3     0.09
+
+!ring 2
+ATOM C4   CEL1    -0.15  !c6
+ATOM H4   HEL1     0.15
+
+ATOM C5   CTL2    -0.18  !c7
+ATOM H5   HAL2     0.09
+ATOM H5'  HAL2     0.09
+
+ATOM C6   CTL2    -0.18  !c8
+ATOM H6   HAL2     0.09
+ATOM H6'  HAL2     0.09
+
+ATOM C14  CTL2    -0.18  !c9
+ATOM H14  HAL2     0.09
+ATOM H14' HAL2     0.09
+
+BOND C1  C2   C2   C3   C3   C15  C15  C16  C16  C17  C17  C1
+BOND C1  O1   O1   HO1  C1   H1
+BOND C2  H2   C2   H2'
+BOND C15 CC15 CC15 H151 CC15 H152 CC15 H153
+BOND C16 H16  C16  H16'
+BOND C17 H17  C17  H17'
+DOUB C3  C4
+BOND C4  C5   C5   C6   C6  C14  C14  C15
+BOND C4  H4
+BOND C5  H5   C5   H5'
+BOND C6  H6   C6   H6'
+BOND C14 H14  C14  H14'
+
+IC C1    C2    C3    C15    0.0000    0.00    0.00    0.00   0.0000
+IC C2    C3    C15   C16    0.0000    0.00    0.00    0.00   0.0000
+IC C17   C1    C2    C3     0.0000    0.00    0.00    0.00   0.0000
+IC C2    C17   *C1   O1     0.0000    0.00  120.00    0.00   0.0000
+IC C2    C17   *C1   H1     0.0000    0.00 -120.00    0.00   0.0000
+IC C17   C1    O1    HO1    0.0000    0.00  180.00    0.00   0.0000
+IC C3    C1    *C2   H2     0.0000    0.00  120.00    0.00   0.0000
+IC C3    C1    *C2   H2'    0.0000    0.00 -120.00    0.00   0.0000
+IC C1    C2    C3    C4     0.0000    0.00  180.00    0.00   0.0000
+IC C2    C3    C4    C5     0.0000    0.00  180.00    0.00   0.0000
+IC C3    C4    C5    C6     0.0000    0.00   15.00    0.00   0.0000
+IC C4    C5    C6    C14    0.0000    0.00  -45.00    0.00   0.0000
+IC C14   C3    *C15  CC15   0.0000    0.00 -120.00    0.00   0.0000
+IC C17   C15   *C16  H16    0.0000    0.00  120.00    0.00   0.0000
+IC C17   C15   *C16  H16'   0.0000    0.00 -120.00    0.00   0.0000
+IC C16   C1    *C17  H17    0.0000    0.00  120.00    0.00   0.0000
+IC C16   C1    *C17  H17'   0.0000    0.00 -120.00    0.00   0.0000
+IC C3    C15   CC15  H151   0.0000    0.00  180.00    0.00   0.0000
+IC H151  C15   *CC15  H152   0.0000    0.00  120.00    0.00   0.0000
+IC H151  C15   *CC15  H153   0.0000    0.00 -120.00    0.00   0.0000
+IC C5    C3    *C4   H4     0.0000    0.00  180.00    0.00   0.0000
+IC C6    C4    *C5   H5     0.0000    0.00  120.00    0.00   0.0000
+IC C6    C4    *C5   H5'    0.0000    0.00 -120.00    0.00   0.0000
+IC C14   C5    *C6   H6     0.0000    0.00  120.00    0.00   0.0000
+IC C14   C5    *C6   H6'    0.0000    0.00 -120.00    0.00   0.0000
+IC C6    C15   *C14  H14    0.0000    0.00  120.00    0.00   0.0000
+IC C6    C15   *C14  H14'   0.0000    0.00 -120.00    0.00   0.0000
+
+end
+
+read para card flex @app
+* cholesterol parameters
+*
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb          b0
+CEL1  CTL1  240.000     1.502   ! from CEL1  CTL2: sR12cc (c8-c39)
+!
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types     Ktheta    Theta0   Kub     S0
+CTL1 CTL2 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !all CEL1 containing terms will
+CTL2 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2 !involve the dR1 and dR2 terms
+CTL1 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL3 CTL1 CEL1   32.00     112.20   !from CEL1 CTL2 CTL2
+CTL1 CEL1 CTL2   50.00     113.00   !guess FC, eq. angle to yield 360 deg sum
+CEL1 CEL1 CTL1   48.00     123.50   ! from CEL1 CEL1 CTL1
+!
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types             Kchi    n   delta
+CTL1 CTL2 CEL1 CTL1     0.30    3   180.0  ! torR1
+CTL2 CEL1 CTL1 CTL1     0.00    3   180.0  ! bR12
+CTL2 CEL1 CTL1 CTL3     0.00    3   180.0  ! bR12
+CTL2 CEL1 CTL1 CTL2     0.30    3   180.0  ! torR1
+HAL2 CTL2 CEL1 CTL1     0.0300  3     0.0  ! CH2 wag and twist, from CEL1 CEL1 CTL2 HAL2
+CEL1 CEL1 CTL2 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL2 CTL1     1.3000  3   180.0  !
+CEL1 CEL1 CTL1 CTL1     0.5000  1   180.0  ! torR2, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL1 CTL1     1.3000  3   180.0  !
+CEL1 CEL1 CTL1 CTL2     0.5000  1   180.0  ! bR12, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL1 CTL2     1.3000  3   180.0  !
+CEL1 CEL1 CTL1 CTL3     0.5000  1   180.0  ! bR13, rCH3, CEL1 CEL1 CTL2 CTL2
+CEL1 CEL1 CTL1 CTL3     1.3000  3   180.0  !
+HEL1 CEL1 CTL2 CTL1     0.00    3     0.0  ! wC9H, HEL1 CEL1 CTL2 CTL2
+CTL2 CTL1 OHL  HOL      0.9     1     0.00 ! hydroxyl mp2/6-31g* surface
+CTL2 CTL1 OHL  HOL      0.3     3     0.00 ! possible conflict with protein
+
+end
+
+return