# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 14:52:24 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)Cc3ccccc3)OCc4ccccc4
#
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
 VS2  VS2  Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-3-(benzylsulfonyl)-1-(2-phenylethyl)propyl]-L-phenylalaninamide  ligand  81  43  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VS2
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
 VS2  C1    C  CR6   0   0.077  -2.0290  -0.8843  -6.6932
 VS2  C2    C  CR16  0  -0.281  -3.3613  -1.1640  -6.3957
 VS2  C3    C  CR16  0  -0.244  -4.0543  -2.1295  -7.1098
 VS2  C4    C  CR16  0  -0.262  -3.4213  -2.8268  -8.1330
 VS2  C5    C  CR16  0  -0.241  -2.0955  -2.5530  -8.4367
 VS2  C6    C  CR16  0  -0.300  -1.4030  -1.5871  -7.7161
 VS2  C7    C  CH2   0  -0.239  -1.2840   0.1478  -5.9023
 VS2  O1    O  O2    0  -0.479  -1.0212  -0.4236  -4.6171
 VS2  C8    C  C     0   0.772  -0.5217   0.3928  -3.6837
 VS2  O2    O  O     0  -0.505  -0.2127   1.5468  -3.8860
 VS2  N1    N  NH1   0  -0.656  -0.3850  -0.2618  -2.5104
 VS2  C9    C  CH1   0  -0.215  -0.1420   0.4333  -1.2771
 VS2  C10   C  CH2   0  -0.533  -1.4575   0.7283  -0.5174
 VS2  C11   C  CR6   0   0.136  -2.4283   1.4744  -1.3845
 VS2  C12   C  CR16  0  -0.308  -3.3549   0.7880  -2.1650
 VS2  C13   C  CR16  0  -0.240  -4.1952   1.4704  -3.0350
 VS2  C14   C  CR16  0  -0.266  -4.1243   2.8535  -3.1293
 VS2  C15   C  CR16  0  -0.243  -3.2128   3.5487  -2.3442
 VS2  C16   C  CR16  0  -0.288  -2.3704   2.8620  -1.4823
 VS2  C17   C  C     0   0.562   0.7532  -0.4206  -0.3861
 VS2  O3    O  O     0  -0.482   0.6931  -1.6399  -0.4160
 VS2  N2    N  NH1   0  -0.634   1.5356   0.2783   0.4496
 VS2  C18   C  CH1   0  -0.103   2.3922  -0.3067   1.4633
 VS2  C19   C  CH2   0  -0.420   3.8036   0.2641   1.3632
 VS2  C20   C  CH2   0  -0.512   4.4792  -0.0383   0.0258
 VS2  C21   C  CR6   0   0.139   5.8825   0.4978  -0.0218
 VS2  C22   C  CR16  0  -0.311   6.9482  -0.2484   0.4779
 VS2  C23   C  CR16  0  -0.240   8.2409   0.2582   0.4655
 VS2  C24   C  CR16  0  -0.274   8.4877   1.5259  -0.0464
 VS2  C25   C  CR16  0  -0.240   7.4335   2.2804  -0.5443
 VS2  C26   C  CR16  0  -0.313   6.1425   1.7681  -0.5308
 VS2  S1    S  S     0   1.212  -0.1528  -0.5290   4.6921
 VS2  O4    O  OS    0  -0.679   0.6910  -1.3333   5.5767
 VS2  O5    O  OS    0  -0.680  -0.2833   0.8985   4.9860
 VS2  C29   C  CH2   0  -0.689  -1.8027  -1.2583   4.6579
 VS2  C30   C  CR6   0   0.115  -2.4108  -1.1229   6.0171
 VS2  C31   C  CR16  0  -0.277  -3.1492   0.0112   6.3439
 VS2  C32   C  CR16  0  -0.243  -3.6948   0.1505   7.6119
 VS2  C33   C  CR16  0  -0.259  -3.4975  -0.8388   8.5665
 VS2  C34   C  CR16  0  -0.243  -2.7553  -1.9689   8.2480
 VS2  C35   C  CR16  0  -0.277  -2.2104  -2.1086   6.9797
 VS2  C27   C  CH2   0  -0.420   1.8167  -0.0890   2.8645
 VS2  H21   H  HCR6  0   0.250  -3.8621  -0.6196  -5.6031
 VS2  H31   H  HCR6  0   0.259  -5.0896  -2.3366  -6.8722
 VS2  H41   H  HCR6  0   0.259  -3.9636  -3.5786  -8.6915
 VS2  H51   H  HCR6  0   0.258  -1.5969  -3.0908  -9.2325
 VS2  H61   H  HCR6  0   0.256  -0.3669  -1.3781  -7.9541
 VS2  H71   H  HCH2  0   0.246  -1.8829   1.0545  -5.7910
 VS2  H72   H  HCH2  0   0.249  -0.3489   0.4190  -6.3972
 VS2  HN11  H  HNH1  0   0.396  -0.7335  -1.2064  -2.4452
 VS2  H91   H  HCH1  0   0.292   0.3498   1.3783  -1.5116
 VS2  H101  H  HCH2  0   0.265  -1.8932  -0.2192  -0.1888
 VS2  H102  H  HCH2  0   0.265  -1.2231   1.3040   0.3810
 VS2  H121  H  HCR6  0   0.250  -3.4250  -0.2909  -2.0917
 VS2  H131  H  HCR6  0   0.252  -4.9088   0.9192  -3.6347
 VS2  H141  H  HCR6  0   0.253  -4.7793   3.3888  -3.8047
 VS2  H151  H  HCR6  0   0.253  -3.1562   4.6281  -2.4064
 VS2  H161  H  HCR6  0   0.245  -1.6545   3.4112  -0.8813
 VS2  HN21  H  HNH1  0   0.404   1.5292   1.2855   0.3823
 VS2  H181  H  HCH1  0   0.263   2.4344  -1.3795   1.2644
 VS2  H191  H  HCH2  0   0.239   3.7773   1.3459   1.5319
 VS2  H192  H  HCH2  0   0.248   4.3997  -0.1598   2.1756
 VS2  H201  H  HCH2  0   0.245   4.4877  -1.1201  -0.1338
 VS2  H202  H  HCH2  0   0.246   3.8948   0.3955  -0.7887
 VS2  H221  H  HCR6  0   0.246   6.7633  -1.2397   0.8766
 VS2  H231  H  HCR6  0   0.253   9.0575  -0.3393   0.8508
 VS2  H241  H  HCR6  0   0.253   9.4954   1.9207  -0.0616
 VS2  H251  H  HCR6  0   0.253   7.6176   3.2677  -0.9486
 VS2  H261  H  HCR6  0   0.245   5.3255   2.3616  -0.9259
 VS2  H281  H  HCH2  0   0.292  -0.3000  -0.2230   2.3712
 VS2  H282  H  HCH2  0   0.304   0.4453  -1.7796   2.7856
 VS2  H291  H  HCH2  0   0.322  -2.3694  -0.7263   3.8928
 VS2  H292  H  HCH2  0   0.325  -1.6821  -2.2978   4.3511
 VS2  H311  H  HCR6  0   0.257  -3.3075   0.7826   5.6007
 VS2  H321  H  HCR6  0   0.260  -4.2738   1.0320   7.8549
 VS2  H331  H  HCR6  0   0.260  -3.9253  -0.7319   9.5550
 VS2  H341  H  HCR6  0   0.260  -2.5999  -2.7421   8.9889
 VS2  H351  H  HCR6  0   0.257  -1.6365  -2.9931   6.7323
 VS2  H271  H  HCH2  0   0.262   2.5047  -0.5357   3.5847
 VS2  H272  H  HCH2  0   0.256   1.7679   0.9812   3.0787
 VS2  C28   C  CH2   0  -0.611   0.4364  -0.7118   3.0108

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
 VS2  C1   C2    aromatic  1.393  0.020  1.393
 VS2  C1   C6    aromatic  1.390  0.020  1.390
 VS2  C1   C7    single    1.499  0.020  1.499
 VS2  C2   C3    aromatic  1.387  0.020  1.387
 VS2  C2   H21   single    0.930  0.020  1.080
 VS2  C3   C4    aromatic  1.391  0.020  1.391
 VS2  C3   H31   single    0.930  0.020  1.080
 VS2  C4   C5    aromatic  1.387  0.020  1.387
 VS2  C4   H41   single    0.930  0.020  1.080
 VS2  C5   C6    aromatic  1.390  0.020  1.390
 VS2  C5   H51   single    0.930  0.020  1.080
 VS2  C6   H61   single    0.930  0.020  1.080
 VS2  C7   O1    single    1.431  0.020  1.431
 VS2  C7   H71   single    0.970  0.020  1.090
 VS2  C7   H72   single    0.970  0.020  1.090
 VS2  O1   C8    single    1.337  0.020  1.337
 VS2  C8   O2    double    1.212  0.020  1.212
 VS2  C8   N1    single    1.350  0.020  1.350
 VS2  N1   C9    single    1.436  0.020  1.436
 VS2  N1   HN11  single    0.860  0.020  1.020
 VS2  C9   C10   single    1.548  0.020  1.548
 VS2  C9   C17   single    1.525  0.020  1.525
 VS2  C9   H91   single    0.970  0.020  1.090
 VS2  C10  C11   single    1.500  0.020  1.500
 VS2  C10  H101  single    0.970  0.020  1.090
 VS2  C10  H102  single    0.970  0.020  1.090
 VS2  C11  C12   aromatic  1.392  0.020  1.392
 VS2  C11  C16   aromatic  1.392  0.020  1.392
 VS2  C12  C13   aromatic  1.389  0.020  1.389
 VS2  C12  H121  single    0.930  0.020  1.080
 VS2  C13  C14   aromatic  1.388  0.020  1.388
 VS2  C13  H131  single    0.930  0.020  1.080
 VS2  C14  C15   aromatic  1.389  0.020  1.389
 VS2  C14  H141  single    0.930  0.020  1.080
 VS2  C15  C16   aromatic  1.387  0.020  1.387
 VS2  C15  H151  single    0.930  0.020  1.080
 VS2  C16  H161  single    0.930  0.020  1.080
 VS2  C17  O3    double    1.221  0.020  1.221
 VS2  C17  N2    single    1.341  0.020  1.341
 VS2  N2   C18   single    1.450  0.020  1.450
 VS2  N2   HN21  single    0.860  0.020  1.020
 VS2  C18  C19   single    1.526  0.020  1.526
 VS2  C18  C27   single    1.530  0.020  1.530
 VS2  C18  H181  single    0.970  0.020  1.090
 VS2  C19  C20   single    1.529  0.020  1.529
 VS2  C19  H191  single    0.970  0.020  1.090
 VS2  C19  H192  single    0.970  0.020  1.090
 VS2  C20  C21   single    1.503  0.020  1.503
 VS2  C20  H201  single    0.970  0.020  1.090
 VS2  C20  H202  single    0.970  0.020  1.090
 VS2  C21  C22   aromatic  1.394  0.020  1.394
 VS2  C21  C26   aromatic  1.393  0.020  1.393
 VS2  C22  C23   aromatic  1.388  0.020  1.388
 VS2  C22  H221  single    0.930  0.020  1.080
 VS2  C23  C24   aromatic  1.389  0.020  1.389
 VS2  C23  H231  single    0.930  0.020  1.080
 VS2  C24  C25   aromatic  1.389  0.020  1.389
 VS2  C24  H241  single    0.930  0.020  1.080
 VS2  C25  C26   aromatic  1.389  0.020  1.389
 VS2  C25  H251  single    0.930  0.020  1.080
 VS2  C26  H261  single    0.930  0.020  1.080
 VS2  C28  S1    single    1.791  0.020  1.791
 VS2  C28  C27   single    1.521  0.020  1.521
 VS2  C28  H281  single    0.970  0.020  1.090
 VS2  C28  H282  single    0.970  0.020  1.090
 VS2  S1   O4    double    1.463  0.020  1.463
 VS2  S1   O5    double    1.463  0.020  1.463
 VS2  S1   C29   single    1.804  0.020  1.804
 VS2  C29  C30   single    1.495  0.020  1.495
 VS2  C29  H291  single    0.970  0.020  1.090
 VS2  C29  H292  single    0.970  0.020  1.090
 VS2  C30  C31   aromatic  1.392  0.020  1.392
 VS2  C30  C35   aromatic  1.392  0.020  1.392
 VS2  C31  C32   aromatic  1.387  0.020  1.387
 VS2  C31  H311  single    0.930  0.020  1.080
 VS2  C32  C33   aromatic  1.389  0.020  1.389
 VS2  C32  H321  single    0.930  0.020  1.080
 VS2  C33  C34   aromatic  1.389  0.020  1.389
 VS2  C33  H331  single    0.930  0.020  1.080
 VS2  C34  C35   aromatic  1.387  0.020  1.387
 VS2  C34  H341  single    0.930  0.020  1.080
 VS2  C35  H351  single    0.930  0.020  1.080
 VS2  C27  H271  single    0.970  0.020  1.090
 VS2  C27  H272  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
 VS2  C7    C1   C6    120.84  3.000
 VS2  C7    C1   C2    120.06  3.000
 VS2  C6    C1   C2    119.09  3.000
 VS2  H21   C2   C3    119.69  3.000
 VS2  H21   C2   C1    119.80  3.000
 VS2  C3    C2   C1    120.51  3.000
 VS2  H31   C3   C4    120.07  3.000
 VS2  H31   C3   C2    119.89  3.000
 VS2  C4    C3   C2    120.04  3.000
 VS2  H41   C4   C5    120.19  3.000
 VS2  H41   C4   C3    120.00  3.000
 VS2  C5    C4   C3    119.81  3.000
 VS2  H51   C5   C6    119.81  3.000
 VS2  H51   C5   C4    120.21  3.000
 VS2  C6    C5   C4    119.98  3.000
 VS2  H61   C6   C5    119.78  3.000
 VS2  H61   C6   C1    119.66  3.000
 VS2  C5    C6   C1    120.56  3.000
 VS2  H72   C7   H71   108.02  3.000
 VS2  H72   C7   O1    110.42  3.000
 VS2  H71   C7   O1    109.92  3.000
 VS2  H72   C7   C1    110.95  3.000
 VS2  H71   C7   C1    110.67  3.000
 VS2  O1    C7   C1    106.88  3.000
 VS2  C8    O1   C7    116.87  3.000
 VS2  N1    C8   O2    125.51  3.000
 VS2  N1    C8   O1    110.39  3.000
 VS2  O2    C8   O1    124.08  3.000
 VS2  HN11  N1   C9    117.13  3.000
 VS2  HN11  N1   C8    118.35  3.000
 VS2  C9    N1   C8    121.91  3.000
 VS2  H91   C9   C17   110.25  3.000
 VS2  H91   C9   C10   108.89  3.000
 VS2  C17   C9   C10   108.60  3.000
 VS2  H91   C9   N1    108.11  3.000
 VS2  C17   C9   N1    109.27  3.000
 VS2  C10   C9   N1    111.71  3.000
 VS2  H102  C10  H101  107.15  3.000
 VS2  H102  C10  C11   110.62  3.000
 VS2  H101  C10  C11   110.29  3.000
 VS2  H102  C10  C9    108.76  3.000
 VS2  H101  C10  C9    108.73  3.000
 VS2  C11   C10  C9    111.17  3.000
 VS2  C16   C11  C12   118.66  3.000
 VS2  C16   C11  C10   120.62  3.000
 VS2  C12   C11  C10   120.62  3.000
 VS2  H121  C12  C13   119.50  3.000
 VS2  H121  C12  C11   119.73  3.000
 VS2  C13   C12  C11   120.77  3.000
 VS2  H131  C13  C14   120.21  3.000
 VS2  H131  C13  C12   119.70  3.000
 VS2  C14   C13  C12   120.08  3.000
 VS2  H141  C14  C15   120.14  3.000
 VS2  H141  C14  C13   120.28  3.000
 VS2  C15   C14  C13   119.58  3.000
 VS2  H151  C15  C16   119.83  3.000
 VS2  H151  C15  C14   120.04  3.000
 VS2  C16   C15  C14   120.12  3.000
 VS2  H161  C16  C15   119.65  3.000
 VS2  H161  C16  C11   119.57  3.000
 VS2  C15   C16  C11   120.78  3.000
 VS2  N2    C17  O3    124.35  3.000
 VS2  N2    C17  C9    114.50  3.000
 VS2  O3    C17  C9    121.07  3.000
 VS2  HN21  N2   C18   116.92  3.000
 VS2  HN21  N2   C17   118.34  3.000
 VS2  C18   N2   C17   124.74  3.000
 VS2  H181  C18  C27   108.73  3.000
 VS2  H181  C18  C19   108.65  3.000
 VS2  C27   C18  C19   110.78  3.000
 VS2  H181  C18  N2    106.97  3.000
 VS2  C27   C18  N2    111.13  3.000
 VS2  C19   C18  N2    110.46  3.000
 VS2  H192  C19  H191  106.36  3.000
 VS2  H192  C19  C20   109.42  3.000
 VS2  H191  C19  C20   109.92  3.000
 VS2  H192  C19  C18   108.10  3.000
 VS2  H191  C19  C18   109.70  3.000
 VS2  C20   C19  C18   113.09  3.000
 VS2  H202  C20  H201  106.75  3.000
 VS2  H202  C20  C21   109.53  3.000
 VS2  H201  C20  C21   109.94  3.000
 VS2  H202  C20  C19   109.72  3.000
 VS2  H201  C20  C19   109.07  3.000
 VS2  C21   C20  C19   111.71  3.000
 VS2  C26   C21  C22   118.46  3.000
 VS2  C26   C21  C20   120.74  3.000
 VS2  C22   C21  C20   120.77  3.000
 VS2  H221  C22  C23   119.71  3.000
 VS2  H221  C22  C21   119.40  3.000
 VS2  C23   C22  C21   120.89  3.000
 VS2  H231  C23  C24   120.04  3.000
 VS2  H231  C23  C22   119.85  3.000
 VS2  C24   C23  C22   120.11  3.000
 VS2  H241  C24  C25   120.24  3.000
 VS2  H241  C24  C23   120.23  3.000
 VS2  C25   C24  C23   119.53  3.000
 VS2  H251  C25  C26   119.87  3.000
 VS2  H251  C25  C24   120.01  3.000
 VS2  C26   C25  C24   120.12  3.000
 VS2  H261  C26  C25   119.66  3.000
 VS2  H261  C26  C21   119.44  3.000
 VS2  C25   C26  C21   120.89  3.000
 VS2  C29   S1   O5    108.46  3.000
 VS2  C29   S1   O4    108.45  3.000
 VS2  O5    S1   O4    117.79  3.000
 VS2  C29   S1   C28   103.99  3.000
 VS2  O5    S1   C28   108.51  3.000
 VS2  O4    S1   C28   108.77  3.000
 VS2  H292  C29  H291  108.97  3.000
 VS2  H292  C29  C30   112.77  3.000
 VS2  H291  C29  C30   112.47  3.000
 VS2  H292  C29  S1    106.83  3.000
 VS2  H291  C29  S1    106.93  3.000
 VS2  C30   C29  S1    108.54  3.000
 VS2  C35   C30  C31   119.39  3.000
 VS2  C35   C30  C29   120.39  3.000
 VS2  C31   C30  C29   120.19  3.000
 VS2  H311  C31  C32   119.89  3.000
 VS2  H311  C31  C30   119.78  3.000
 VS2  C32   C31  C30   120.33  3.000
 VS2  H321  C32  C33   120.12  3.000
 VS2  H321  C32  C31   119.83  3.000
 VS2  C33   C32  C31   120.05  3.000
 VS2  H331  C33  C34   120.06  3.000
 VS2  H331  C33  C32   120.08  3.000
 VS2  C34   C33  C32   119.86  3.000
 VS2  H341  C34  C35   119.84  3.000
 VS2  H341  C34  C33   120.07  3.000
 VS2  C35   C34  C33   120.09  3.000
 VS2  H351  C35  C34   119.95  3.000
 VS2  H351  C35  C30   119.77  3.000
 VS2  C34   C35  C30   120.28  3.000
 VS2  H272  C27  H271  107.44  3.000
 VS2  H272  C27  C28   109.97  3.000
 VS2  H271  C27  C28   109.93  3.000
 VS2  H272  C27  C18   109.62  3.000
 VS2  H271  C27  C18   107.99  3.000
 VS2  C28   C27  C18   111.78  3.000
 VS2  H282  C28  H281  108.84  3.000
 VS2  H282  C28  C27   111.92  3.000
 VS2  H281  C28  C27   111.88  3.000
 VS2  H282  C28  S1    107.23  3.000
 VS2  H281  C28  S1    106.41  3.000
 VS2  C27   C28  S1    110.30  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
 VS2  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 VS2  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 VS2  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 VS2  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 VS2  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 VS2  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 VS2  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 VS2  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 VS2  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 VS2  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 VS2  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 VS2  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 VS2  CONST_13  C24   C23  C22  C21     0.00   0.0  0
 VS2  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 VS2  CONST_15  C25   C26  C21  C22     0.00   0.0  0
 VS2  CONST_16  C25   C24  C23  C22     0.00   0.0  0
 VS2  CONST_17  C26   C21  C22  C23     0.00   0.0  0
 VS2  CONST_18  C26   C25  C24  C23     0.00   0.0  0
 VS2  CONST_19  C33   C32  C31  C30     0.00   0.0  0
 VS2  CONST_20  C33   C34  C35  C30     0.00   0.0  0
 VS2  CONST_21  C34   C35  C30  C31     0.00   0.0  0
 VS2  CONST_22  C34   C33  C32  C31     0.00   0.0  0
 VS2  CONST_23  C35   C30  C31  C32     0.00   0.0  0
 VS2  CONST_24  C35   C34  C33  C32     0.00   0.0  0
 VS2  CONST_25  C7    C1   C2   C3    180.00   0.0  0
 VS2  CONST_26  C7    C1   C6   C5    180.00   0.0  0
 VS2  CONST_27  C13   C12  C11  C10   180.00   0.0  0
 VS2  CONST_28  C15   C16  C11  C10   180.00   0.0  0
 VS2  CONST_29  C23   C22  C21  C20   180.00   0.0  0
 VS2  CONST_30  C25   C26  C21  C20   180.00   0.0  0
 VS2  CONST_31  C32   C31  C30  C29   180.00   0.0  0
 VS2  CONST_32  C34   C35  C30  C29   180.00   0.0  0
 VS2  CONST_33  H31   C3   C2   C1    180.00   0.0  0
 VS2  CONST_34  H51   C5   C6   C1    180.00   0.0  0
 VS2  CONST_35  H61   C6   C1   C2    180.00   0.0  0
 VS2  CONST_36  H41   C4   C3   C2    180.00   0.0  0
 VS2  CONST_37  H21   C2   C3   C4    180.00   0.0  0
 VS2  CONST_38  H131  C13  C12  C11   180.00   0.0  0
 VS2  CONST_39  H151  C15  C16  C11   180.00   0.0  0
 VS2  CONST_40  H161  C16  C11  C12   180.00   0.0  0
 VS2  CONST_41  H141  C14  C13  C12   180.00   0.0  0
 VS2  CONST_42  H121  C12  C13  C14   180.00   0.0  0
 VS2  CONST_43  H231  C23  C22  C21   180.00   0.0  0
 VS2  CONST_44  H251  C25  C26  C21   180.00   0.0  0
 VS2  CONST_45  H261  C26  C21  C22   180.00   0.0  0
 VS2  CONST_46  H241  C24  C23  C22   180.00   0.0  0
 VS2  CONST_47  H221  C22  C23  C24   180.00   0.0  0
 VS2  CONST_48  H321  C32  C31  C30   180.00   0.0  0
 VS2  CONST_49  H341  C34  C35  C30   180.00   0.0  0
 VS2  CONST_50  H351  C35  C30  C31   180.00   0.0  0
 VS2  CONST_51  H331  C33  C32  C31   180.00   0.0  0
 VS2  CONST_52  H311  C31  C32  C33   180.00   0.0  0
 VS2  CONST_53  C18   N2   C17  C9    180.00   0.0  0
 VS2  CONST_54  C18   N2   C17  O3      0.00   0.0  0
 VS2  CONST_55  HN21  N2   C17  C9      0.00   0.0  0
 VS2  Var_01    O1    C7   C1   C2     73.03  30.0  2
 VS2  Var_02    C12   C11  C10  C9     90.90  30.0  2
 VS2  Var_03    C22   C21  C20  C19    85.75  30.0  2
 VS2  Var_04    C31   C30  C29  S1     89.40  30.0  2
 VS2  Var_05    C21   C20  C19  C18  -178.10  30.0  3
 VS2  Var_06    C30   C29  S1   C28  -178.37  30.0  3
 VS2  Var_07    O2    C8   O1   C7     -4.43  30.0  3
 VS2  Var_08    C9    N1   C8   O1   -166.60  30.0  2
 VS2  Var_09    S1    C28  C27  C18   176.26  30.0  1
 VS2  Var_10    C27   C28  S1   O4    -66.67  30.0  1

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
 VS2  chir_01  C9   N1  C10  C17  negativ
 VS2  chir_02  C18  N2  C19  C27  negativ

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
 VS2  plan-1  C1    0.020
 VS2  plan-1  C2    0.020
 VS2  plan-1  C3    0.020
 VS2  plan-1  C4    0.020
 VS2  plan-1  C5    0.020
 VS2  plan-1  C6    0.020
 VS2  plan-1  C7    0.020
 VS2  plan-1  H21   0.020
 VS2  plan-1  H31   0.020
 VS2  plan-1  H41   0.020
 VS2  plan-1  H51   0.020
 VS2  plan-1  H61   0.020
 VS2  plan-2  C10   0.020
 VS2  plan-2  C11   0.020
 VS2  plan-2  C12   0.020
 VS2  plan-2  C13   0.020
 VS2  plan-2  C14   0.020
 VS2  plan-2  C15   0.020
 VS2  plan-2  C16   0.020
 VS2  plan-2  H121  0.020
 VS2  plan-2  H131  0.020
 VS2  plan-2  H141  0.020
 VS2  plan-2  H151  0.020
 VS2  plan-2  H161  0.020
 VS2  plan-3  C20   0.020
 VS2  plan-3  C21   0.020
 VS2  plan-3  C22   0.020
 VS2  plan-3  C23   0.020
 VS2  plan-3  C24   0.020
 VS2  plan-3  C25   0.020
 VS2  plan-3  C26   0.020
 VS2  plan-3  H221  0.020
 VS2  plan-3  H231  0.020
 VS2  plan-3  H241  0.020
 VS2  plan-3  H251  0.020
 VS2  plan-3  H261  0.020
 VS2  plan-4  C29   0.020
 VS2  plan-4  C30   0.020
 VS2  plan-4  C31   0.020
 VS2  plan-4  C32   0.020
 VS2  plan-4  C33   0.020
 VS2  plan-4  C34   0.020
 VS2  plan-4  C35   0.020
 VS2  plan-4  H311  0.020
 VS2  plan-4  H321  0.020
 VS2  plan-4  H331  0.020
 VS2  plan-4  H341  0.020
 VS2  plan-4  H351  0.020
 VS2  plan-5  C9    0.020
 VS2  plan-5  C17   0.020
 VS2  plan-5  O3    0.020
 VS2  plan-5  N2    0.020
 VS2  plan-5  C18   0.020
 VS2  plan-5  HN21  0.020
 VS2  plan-6  O1    0.020
 VS2  plan-6  C8    0.020
 VS2  plan-6  O2    0.020
 VS2  plan-6  N1    0.020

