# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 08:22:27 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 VG3  VG3  N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide  ligand  85  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VG3
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 VG3  C1    C  C     0   0.523  30.1645   0.9380  34.2511
 VG3  N2    N  NH1   0  -0.633  29.0765   1.2574  33.5328
 VG3  C3    C  CH1   0  -0.114  29.0466   2.2416  32.4720
 VG3  C4    C  CH1   0   0.068  28.3454   3.5105  32.9696
 VG3  C5    C  CH2   0  -0.529  28.3739   1.6364  31.2326
 VG3  O6    O  O     0  -0.474  31.2525   1.4803  34.1372
 VG3  C7    C  CR6   0  -0.026  29.9484  -0.1477  35.2581
 VG3  C8    C  CR16  0  -0.258  29.2294  -1.3006  34.9555
 VG3  C9    C  CR16  0  -0.230  29.0631  -2.2972  35.9065
 VG3  C10   C  CR16  0  -0.233  29.5919  -2.1414  37.1778
 VG3  C11   C  CR6   0  -0.153  30.3066  -0.9869  37.4687
 VG3  C12   C  CR16  0  -0.262  30.5082   0.0032  36.5208
 VG3  C13   C  CR6   0   0.156  29.0639   0.3746  30.7948
 VG3  C14   C  CR16  0  -0.328  28.5387  -0.8774  31.1032
 VG3  C15   C  CR16  0  -0.241  29.2029  -2.0406  30.7344
 VG3  C16   C  CR16  0  -0.272  30.4081  -1.9666  30.0498
 VG3  C17   C  CR16  0  -0.240  30.9404  -0.7229  29.7327
 VG3  C18   C  CR16  0  -0.301  30.2721   0.4357  30.1033
 VG3  O19   O  OH1   0  -0.671  28.2161   4.3921  31.8830
 VG3  C20   C  CH1   0  -0.224  29.3145   6.2819  35.3312
 VG3  C21   C  CH2   0  -0.297  29.1189   4.1639  34.1136
 VG3  N22   N  NH1   0  -0.635  28.5064   5.4376  34.4606
 VG3  S23   S  S     0   1.211  30.9637  -0.7602  39.1046
 VG3  C24   C  CH3   0  -0.674  29.8432   5.6052  36.5919
 VG3  C38   C  C     0   0.544  30.4439   6.9599  34.5456
 VG3  N39   N  NH1   0  -0.636  30.1707   7.1767  33.2558
 VG3  C40   C  CH1   0  -0.037  31.0493   7.8480  32.3209
 VG3  O41   O  O     0  -0.504  31.4867   7.3055  35.0864
 VG3  C43   C  CH2   0  -0.429  30.9710   9.3692  32.4521
 VG3  C44   C  CH2   0  -0.439  31.8579  10.0586  31.4199
 VG3  C45   C  CH2   0  -0.431  31.4997   9.6195  30.0038
 VG3  C46   C  CH2   0  -0.437  31.5696   8.1019  29.8680
 VG3  C47   C  CH2   0  -0.456  30.6940   7.4055  30.9040
 VG3  C60   C  CH2   0  -0.606  32.6159  -1.4409  39.0159
 VG3  C61   C  CH2   0  -0.433  33.3362  -1.2776  40.3476
 VG3  C64   C  CH2   0  -0.410  34.7680  -1.7953  40.2656
 VG3  C67   C  CH2   0  -0.421  35.5202  -1.6143  41.5782
 VG3  C70   C  CH3   0  -0.662  36.9635  -2.0904  41.4987
 VG3  O76   O  OS    0  -0.668  30.1724  -1.5731  40.0269
 VG3  O77   O  OS    0  -0.667  31.0697   0.6772  39.3520
 VG3  H2    H  HNH1  0   0.405  28.1971   0.8343  33.7886
 VG3  H3    H  HCH1  0   0.264  30.0818   2.4864  32.2246
 VG3  H4    H  HCH1  0   0.200  27.3508   3.2177  33.3479
 VG3  H5C1  H  HCH2  0   0.249  27.3207   1.4345  31.4498
 VG3  H5C2  H  HCH2  0   0.269  28.3951   2.3728  30.4291
 VG3  H19   H  HOH1  0   0.450  27.8936   5.2243  32.2496
 VG3  H211  H  HCH2  0   0.225  29.1696   3.4752  34.9627
 VG3  H212  H  HCH2  0   0.234  30.1467   4.3483  33.7869
 VG3  H8    H  HCR6  0   0.279  28.8119  -1.4385  33.9655
 VG3  H12   H  HCR6  0   0.286  31.0725   0.8950  36.7613
 VG3  H9    H  HCR6  0   0.281  28.5125  -3.1940  35.6582
 VG3  H10   H  HCR6  0   0.290  29.4428  -2.9077  37.9262
 VG3  H14   H  HCR6  0   0.249  27.5952  -0.9453  31.6333
 VG3  H18   H  HCR6  0   0.247  30.6953   1.4012  29.8495
 VG3  H15   H  HCR6  0   0.254  28.7768  -3.0048  30.9809
 VG3  H16   H  HCR6  0   0.254  30.9279  -2.8717  29.7628
 VG3  H17   H  HCR6  0   0.253  31.8764  -0.6548  29.1927
 VG3  H20   H  HCH1  0   0.282  28.6585   7.1018  35.6460
 VG3  H22   H  HNH1  0   0.365  27.6103   5.2743  34.9044
 VG3  H241  H  HCH3  0   0.227  30.5887   4.8398  36.3746
 VG3  H242  H  HCH3  0   0.241  30.3003   6.3318  37.2608
 VG3  H243  H  HCH3  0   0.234  29.0204   5.1321  37.1290
 VG3  H601  H  HCH2  0   0.302  32.5134  -2.4895  38.7305
 VG3  H602  H  HCH2  0   0.301  33.1301  -0.9125  38.2107
 VG3  H39   H  HNH1  0   0.387  29.2787   6.8424  32.9262
 VG3  H40   H  HCH1  0   0.228  32.0759   7.5329  32.5369
 VG3  H431  H  HCH2  0   0.211  29.9301   9.6815  32.3113
 VG3  H432  H  HCH2  0   0.237  31.2583   9.6657  33.4630
 VG3  H471  H  HCH2  0   0.241  30.7906   6.3197  30.8220
 VG3  H472  H  HCH2  0   0.217  29.6413   7.6459  30.7107
 VG3  H441  H  HCH2  0   0.231  31.7681  11.1429  31.5183
 VG3  H442  H  HCH2  0   0.213  32.9073   9.8160  31.6199
 VG3  H451  H  HCH2  0   0.211  30.4868   9.9607  29.7643
 VG3  H452  H  HCH2  0   0.229  32.1666  10.0926  29.2791
 VG3  H461  H  HCH2  0   0.233  31.2682   7.7940  28.8646
 VG3  H462  H  HCH2  0   0.215  32.6076   7.7752  29.9934
 VG3  H611  H  HCH2  0   0.246  33.3511  -0.2227  40.6307
 VG3  H612  H  HCH2  0   0.247  32.7955  -1.8145  41.1303
 VG3  H641  H  HCH2  0   0.222  34.7625  -2.8538  39.9873
 VG3  H642  H  HCH2  0   0.221  35.2990  -1.2689  39.4660
 VG3  H671  H  HCH2  0   0.216  35.4978  -0.5577  41.8615
 VG3  H672  H  HCH2  0   0.217  34.9972  -2.1535  42.3735
 VG3  H701  H  HCH3  0   0.218  37.5173  -1.5413  40.7350
 VG3  H702  H  HCH3  0   0.228  37.4814  -1.9498  42.4479
 VG3  H703  H  HCH3  0   0.218  37.0179  -3.1507  41.2454

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 VG3  C1   N2    single    1.342  0.020  1.342
 VG3  C1   O6    double    1.221  0.020  1.221
 VG3  C1   C7    single    1.497  0.020  1.497
 VG3  N2   C3    single    1.447  0.020  1.447
 VG3  C3   C4    single    1.533  0.020  1.533
 VG3  C3   C5    single    1.535  0.020  1.535
 VG3  C4   O19   single    1.405  0.020  1.405
 VG3  C4   C21   single    1.528  0.020  1.528
 VG3  C5   C13   single    1.503  0.020  1.503
 VG3  C7   C8    aromatic  1.392  0.020  1.392
 VG3  C7   C12   aromatic  1.389  0.020  1.389
 VG3  C8   C9    aromatic  1.388  0.020  1.388
 VG3  C9   C10   aromatic  1.386  0.020  1.386
 VG3  C10  C11   aromatic  1.389  0.020  1.389
 VG3  C11  C12   aromatic  1.385  0.020  1.385
 VG3  C11  S23   single    1.777  0.020  1.777
 VG3  C13  C14   aromatic  1.392  0.020  1.392
 VG3  C13  C18   aromatic  1.393  0.020  1.393
 VG3  C14  C15   aromatic  1.389  0.020  1.389
 VG3  C15  C16   aromatic  1.388  0.020  1.388
 VG3  C16  C17   aromatic  1.390  0.020  1.390
 VG3  C17  C18   aromatic  1.388  0.020  1.388
 VG3  C20  N22   single    1.457  0.020  1.457
 VG3  C20  C24   single    1.525  0.020  1.525
 VG3  C20  C38   single    1.534  0.020  1.534
 VG3  C21  N22   single    1.455  0.020  1.455
 VG3  S23  C60   single    1.789  0.020  1.789
 VG3  S23  O76   double    1.462  0.020  1.462
 VG3  S23  O77   double    1.462  0.020  1.462
 VG3  C38  N39   single    1.336  0.020  1.336
 VG3  C38  O41   double    1.225  0.020  1.225
 VG3  N39  C40   single    1.448  0.020  1.448
 VG3  C40  C43   single    1.529  0.020  1.529
 VG3  C40  C47   single    1.526  0.020  1.526
 VG3  C43  C44   single    1.526  0.020  1.526
 VG3  C44  C45   single    1.525  0.020  1.525
 VG3  C45  C46   single    1.525  0.020  1.525
 VG3  C46  C47   single    1.525  0.020  1.525
 VG3  C60  C61   single    1.523  0.020  1.523
 VG3  C61  C64   single    1.525  0.020  1.525
 VG3  C64  C67   single    1.524  0.020  1.524
 VG3  C67  C70   single    1.522  0.020  1.522
 VG3  N2   H2    single    0.860  0.020  1.020
 VG3  C3   H3    single    0.970  0.020  1.090
 VG3  C4   H4    single    0.970  0.020  1.090
 VG3  C5   H5C1  single    0.970  0.020  1.090
 VG3  C5   H5C2  single    0.970  0.020  1.090
 VG3  O19  H19   single    0.850  0.020  0.980
 VG3  C21  H211  single    0.970  0.020  1.090
 VG3  C21  H212  single    0.970  0.020  1.090
 VG3  C8   H8    single    0.930  0.020  1.080
 VG3  C12  H12   single    0.930  0.020  1.080
 VG3  C9   H9    single    0.930  0.020  1.080
 VG3  C10  H10   single    0.930  0.020  1.080
 VG3  C14  H14   single    0.930  0.020  1.080
 VG3  C18  H18   single    0.930  0.020  1.080
 VG3  C15  H15   single    0.930  0.020  1.080
 VG3  C16  H16   single    0.930  0.020  1.080
 VG3  C17  H17   single    0.930  0.020  1.080
 VG3  C20  H20   single    0.970  0.020  1.090
 VG3  N22  H22   single    0.890  0.020  1.040
 VG3  C24  H241  single    0.970  0.020  1.090
 VG3  C24  H242  single    0.970  0.020  1.090
 VG3  C24  H243  single    0.970  0.020  1.090
 VG3  C60  H601  single    0.970  0.020  1.090
 VG3  C60  H602  single    0.970  0.020  1.090
 VG3  N39  H39   single    0.860  0.020  1.020
 VG3  C40  H40   single    0.970  0.020  1.090
 VG3  C43  H431  single    0.970  0.020  1.090
 VG3  C43  H432  single    0.970  0.020  1.090
 VG3  C47  H471  single    0.970  0.020  1.090
 VG3  C47  H472  single    0.970  0.020  1.090
 VG3  C44  H441  single    0.970  0.020  1.090
 VG3  C44  H442  single    0.970  0.020  1.090
 VG3  C45  H451  single    0.970  0.020  1.090
 VG3  C45  H452  single    0.970  0.020  1.090
 VG3  C46  H461  single    0.970  0.020  1.090
 VG3  C46  H462  single    0.970  0.020  1.090
 VG3  C61  H611  single    0.970  0.020  1.090
 VG3  C61  H612  single    0.970  0.020  1.090
 VG3  C64  H641  single    0.970  0.020  1.090
 VG3  C64  H642  single    0.970  0.020  1.090
 VG3  C67  H671  single    0.970  0.020  1.090
 VG3  C67  H672  single    0.970  0.020  1.090
 VG3  C70  H701  single    0.970  0.020  1.090
 VG3  C70  H702  single    0.970  0.020  1.090
 VG3  C70  H703  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 VG3  C7    C1   O6    120.91  3.000
 VG3  C7    C1   N2    114.56  3.000
 VG3  O6    C1   N2    124.52  3.000
 VG3  H2    N2   C3    116.94  3.000
 VG3  H2    N2   C1    118.10  3.000
 VG3  C3    N2   C1    124.80  3.000
 VG3  H3    C3   C5    108.72  3.000
 VG3  H3    C3   C4    108.75  3.000
 VG3  C5    C3   C4    112.84  3.000
 VG3  H3    C3   N2    107.39  3.000
 VG3  C5    C3   N2    109.45  3.000
 VG3  C4    C3   N2    109.54  3.000
 VG3  H4    C4   C21   108.25  3.000
 VG3  H4    C4   O19   110.40  3.000
 VG3  C21   C4   O19   110.93  3.000
 VG3  H4    C4   C3    107.69  3.000
 VG3  C21   C4   C3    111.45  3.000
 VG3  O19   C4   C3    108.09  3.000
 VG3  H5C2  C5   H5C1  106.84  3.000
 VG3  H5C2  C5   C13   110.09  3.000
 VG3  H5C1  C5   C13   110.17  3.000
 VG3  H5C2  C5   C3    108.69  3.000
 VG3  H5C1  C5   C3    109.53  3.000
 VG3  C13   C5   C3    111.41  3.000
 VG3  C12   C7   C8    119.71  3.000
 VG3  C12   C7   C1    118.32  3.000
 VG3  C8    C7   C1    121.96  3.000
 VG3  H8    C8   C9    119.26  3.000
 VG3  H8    C8   C7    120.21  3.000
 VG3  C9    C8   C7    120.51  3.000
 VG3  H9    C9   C10   119.89  3.000
 VG3  H9    C9   C8    119.95  3.000
 VG3  C10   C9   C8    120.16  3.000
 VG3  H10   C10  C11   121.00  3.000
 VG3  H10   C10  C9    120.18  3.000
 VG3  C11   C10  C9    118.82  3.000
 VG3  S23   C11  C12   119.00  3.000
 VG3  S23   C11  C10   119.28  3.000
 VG3  C12   C11  C10   121.71  3.000
 VG3  H12   C12  C11   120.84  3.000
 VG3  H12   C12  C7    120.09  3.000
 VG3  C11   C12  C7    119.05  3.000
 VG3  C18   C13  C14   118.45  3.000
 VG3  C18   C13  C5    120.38  3.000
 VG3  C14   C13  C5    121.14  3.000
 VG3  H14   C14  C15   119.56  3.000
 VG3  H14   C14  C13   119.52  3.000
 VG3  C15   C14  C13   120.92  3.000
 VG3  H15   C15  C16   120.10  3.000
 VG3  H15   C15  C14   119.81  3.000
 VG3  C16   C15  C14   120.09  3.000
 VG3  H16   C16  C17   120.27  3.000
 VG3  H16   C16  C15   120.21  3.000
 VG3  C17   C16  C15   119.53  3.000
 VG3  H17   C17  C18   119.80  3.000
 VG3  H17   C17  C16   120.08  3.000
 VG3  C18   C17  C16   120.12  3.000
 VG3  H18   C18  C17   119.53  3.000
 VG3  H18   C18  C13   119.58  3.000
 VG3  C17   C18  C13   120.89  3.000
 VG3  H19   O19  C4    106.15  3.000
 VG3  H20   C20  C38   104.90  3.000
 VG3  H20   C20  C24   107.57  3.000
 VG3  C38   C20  C24   111.36  3.000
 VG3  H20   C20  N22   105.85  3.000
 VG3  C38   C20  N22   111.00  3.000
 VG3  C24   C20  N22   115.40  3.000
 VG3  H212  C21  H211  107.11  3.000
 VG3  H212  C21  N22   108.61  3.000
 VG3  H211  C21  N22   112.66  3.000
 VG3  H212  C21  C4    108.91  3.000
 VG3  H211  C21  C4    109.59  3.000
 VG3  N22   C21  C4    109.86  3.000
 VG3  H22   N22  C21   109.61  3.000
 VG3  H22   N22  C20   108.79  3.000
 VG3  C21   N22  C20   114.59  3.000
 VG3  O77   S23  O76   118.62  3.000
 VG3  O77   S23  C60   108.39  3.000
 VG3  O76   S23  C60   108.64  3.000
 VG3  O77   S23  C11   107.93  3.000
 VG3  O76   S23  C11   108.04  3.000
 VG3  C60   S23  C11   104.31  3.000
 VG3  H243  C24  H242  107.69  3.000
 VG3  H243  C24  H241  108.02  3.000
 VG3  H242  C24  H241  107.70  3.000
 VG3  H243  C24  C20   109.75  3.000
 VG3  H242  C24  C20   110.95  3.000
 VG3  H241  C24  C20   112.56  3.000
 VG3  O41   C38  N39   123.69  3.000
 VG3  O41   C38  C20   121.71  3.000
 VG3  N39   C38  C20   114.56  3.000
 VG3  H39   N39  C40   118.66  3.000
 VG3  H39   N39  C38   116.28  3.000
 VG3  C40   N39  C38   125.06  3.000
 VG3  H40   C40  C47   108.53  3.000
 VG3  H40   C40  C43   108.50  3.000
 VG3  C47   C40  C43   110.86  3.000
 VG3  H40   C40  N39   107.94  3.000
 VG3  C47   C40  N39   108.89  3.000
 VG3  C43   C40  N39   112.01  3.000
 VG3  H432  C43  H431  106.94  3.000
 VG3  H432  C43  C44   110.54  3.000
 VG3  H431  C43  C44   109.66  3.000
 VG3  H432  C43  C40   109.64  3.000
 VG3  H431  C43  C40   108.73  3.000
 VG3  C44   C43  C40   111.21  3.000
 VG3  H442  C44  H441  106.38  3.000
 VG3  H442  C44  C45   109.31  3.000
 VG3  H441  C44  C45   110.49  3.000
 VG3  H442  C44  C43   109.46  3.000
 VG3  H441  C44  C43   109.87  3.000
 VG3  C45   C44  C43   111.20  3.000
 VG3  H452  C45  H451  106.53  3.000
 VG3  H452  C45  C46   110.10  3.000
 VG3  H451  C45  C46   109.44  3.000
 VG3  H452  C45  C44   110.36  3.000
 VG3  H451  C45  C44   109.30  3.000
 VG3  C46   C45  C44   111.00  3.000
 VG3  H462  C46  H461  106.42  3.000
 VG3  H462  C46  C47   109.27  3.000
 VG3  H461  C46  C47   109.69  3.000
 VG3  H462  C46  C45   109.27  3.000
 VG3  H461  C46  C45   110.47  3.000
 VG3  C47   C46  C45   111.57  3.000
 VG3  H472  C47  H471  106.81  3.000
 VG3  H472  C47  C46   109.35  3.000
 VG3  H471  C47  C46   110.60  3.000
 VG3  H472  C47  C40   108.88  3.000
 VG3  H471  C47  C40   109.69  3.000
 VG3  C46   C47  C40   111.39  3.000
 VG3  H602  C60  H601  108.45  3.000
 VG3  H602  C60  C61   111.73  3.000
 VG3  H601  C60  C61   112.09  3.000
 VG3  H602  C60  S23   106.70  3.000
 VG3  H601  C60  S23   106.96  3.000
 VG3  C61   C60  S23   110.65  3.000
 VG3  H612  C61  H611  107.20  3.000
 VG3  H612  C61  C64   109.66  3.000
 VG3  H611  C61  C64   109.21  3.000
 VG3  H612  C61  C60   109.86  3.000
 VG3  H611  C61  C60   109.67  3.000
 VG3  C64   C61  C60   111.15  3.000
 VG3  H642  C64  H641  106.36  3.000
 VG3  H642  C64  C67   109.43  3.000
 VG3  H641  C64  C67   109.66  3.000
 VG3  H642  C64  C61   109.36  3.000
 VG3  H641  C64  C61   109.71  3.000
 VG3  C67   C64  C61   112.15  3.000
 VG3  H672  C67  H671  106.14  3.000
 VG3  H672  C67  C70   109.71  3.000
 VG3  H671  C67  C70   109.57  3.000
 VG3  H672  C67  C64   109.37  3.000
 VG3  H671  C67  C64   109.12  3.000
 VG3  C70   C67  C64   112.71  3.000
 VG3  H703  C70  H702  107.67  3.000
 VG3  H703  C70  H701  107.52  3.000
 VG3  H702  C70  H701  107.65  3.000
 VG3  H703  C70  C67   111.30  3.000
 VG3  H702  C70  C67   111.39  3.000
 VG3  H701  C70  C67   111.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 VG3  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 VG3  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 VG3  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 VG3  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 VG3  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 VG3  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 VG3  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 VG3  CONST_08  C16   C17  C18  C13     0.00   0.0  0
 VG3  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 VG3  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 VG3  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 VG3  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 VG3  CONST_13  C9    C8   C7   C1    180.00   0.0  0
 VG3  CONST_14  C11   C12  C7   C1    180.00   0.0  0
 VG3  CONST_15  C15   C14  C13  C5    180.00   0.0  0
 VG3  CONST_16  C17   C18  C13  C5    180.00   0.0  0
 VG3  CONST_17  S23   C11  C12  C7    180.00   0.0  0
 VG3  CONST_18  S23   C11  C10  C9    180.00   0.0  0
 VG3  CONST_19  H9    C9   C8   C7    180.00   0.0  0
 VG3  CONST_20  H12   C12  C7   C8    180.00   0.0  0
 VG3  CONST_21  H10   C10  C9   C8    180.00   0.0  0
 VG3  CONST_22  H8    C8   C9   C10   180.00   0.0  0
 VG3  CONST_23  H15   C15  C14  C13   180.00   0.0  0
 VG3  CONST_24  H17   C17  C18  C13   180.00   0.0  0
 VG3  CONST_25  H18   C18  C13  C14   180.00   0.0  0
 VG3  CONST_26  H16   C16  C15  C14   180.00   0.0  0
 VG3  CONST_27  H14   C14  C15  C16   180.00   0.0  0
 VG3  CONST_28  C7    C1   N2   C3    180.00   0.0  0
 VG3  CONST_29  C40   N39  C38  C20   180.00   0.0  0
 VG3  CONST_30  O41   C38  N39  C40     0.00   0.0  0
 VG3  CONST_31  H2    N2   C1   C7      0.00   0.0  0
 VG3  CONST_32  O6    C1   N2   C3      0.00   0.0  0
 VG3  CONST_33  H39   N39  C38  C20     0.00   0.0  0
 VG3  Var_01    C45   C44  C43  C40    56.09  30.0  1
 VG3  Var_02    C45   C46  C47  C40   -55.18  30.0  1
 VG3  Var_03    C46   C45  C44  C43   -55.56  30.0  1
 VG3  Var_04    C47   C46  C45  C44    55.14  30.0  1
 VG3  Var_05    C8    C7   C1   N2     43.70  30.0  2
 VG3  Var_06    C14   C13  C5   C3    101.02  30.0  2
 VG3  Var_07    C60   S23  C11  C10    91.88  30.0  2
 VG3  Var_08    C61   C60  S23  C11   178.12  30.0  3
 VG3  Var_09    C20   N22  C21  C4   -167.36  30.0  3
 VG3  Var_10    C64   C61  C60  S23  -177.35  30.0  3
 VG3  Var_11    C67   C64  C61  C60   178.73  30.0  3
 VG3  Var_12    C70   C67  C64  C61  -178.35  30.0  3
 VG3  Var_13    H701  C70  C67  C64    59.89  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 VG3  chir_01  C3   N2   C4   C5   positiv
 VG3  chir_02  C4   O19  C3   C21  negativ
 VG3  chir_03  C20  N22  C24  C38  negativ
 VG3  chir_04  C40  N39  C43  C47  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 VG3  plan-1  C1   0.020
 VG3  plan-1  C7   0.020
 VG3  plan-1  C8   0.020
 VG3  plan-1  C9   0.020
 VG3  plan-1  C10  0.020
 VG3  plan-1  C11  0.020
 VG3  plan-1  C12  0.020
 VG3  plan-1  S23  0.020
 VG3  plan-1  H8   0.020
 VG3  plan-1  H12  0.020
 VG3  plan-1  H9   0.020
 VG3  plan-1  H10  0.020
 VG3  plan-2  C5   0.020
 VG3  plan-2  C13  0.020
 VG3  plan-2  C14  0.020
 VG3  plan-2  C15  0.020
 VG3  plan-2  C16  0.020
 VG3  plan-2  C17  0.020
 VG3  plan-2  C18  0.020
 VG3  plan-2  H14  0.020
 VG3  plan-2  H18  0.020
 VG3  plan-2  H15  0.020
 VG3  plan-2  H16  0.020
 VG3  plan-2  H17  0.020
 VG3  plan-3  C1   0.020
 VG3  plan-3  N2   0.020
 VG3  plan-3  C3   0.020
 VG3  plan-3  O6   0.020
 VG3  plan-3  C7   0.020
 VG3  plan-3  H2   0.020
 VG3  plan-4  C20  0.020
 VG3  plan-4  C38  0.020
 VG3  plan-4  N39  0.020
 VG3  plan-4  C40  0.020
 VG3  plan-4  O41  0.020
 VG3  plan-4  H39  0.020

