# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 04:28:03 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: "(4~{R})-3-[(2~{S},3~{S})-3-[[(2~{R})-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
#
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
 8VO  8VO  "(4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide"
  ligand  95  50  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8VO
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
 8VO  C36  C  CR16  0  -0.294   1.9114   1.7907   0.2120
 8VO  C35  C  CH1   0  -0.237   3.7330  -1.7167  -0.9187
 8VO  C38  C  CH2   0  -0.530   4.0772  -3.1427  -1.3319
 8VO  C34  C  C     0   0.595   2.2996  -1.6787  -0.3834
 8VO  C33  C  CR6   0   0.154   0.6367   1.2853   0.4497
 8VO  C32  C  CR16  0  -0.237  -7.2498   4.0197  -2.4658
 8VO  C31  C  CR16  0  -0.248  -6.1691   3.1826  -2.7221
 8VO  C23  C  CH2   0  -0.504  -7.9483   2.8687   1.1349
 8VO  C24  C  CR56  0   0.111  -7.4444   3.1109  -0.2619
 8VO  C14  C  CH1   0  -0.097  -4.0938  -1.7441   0.1939
 8VO  C15  C  CT    0  -0.289  -4.3195  -2.6611   1.4225
 8VO  C16  C  CR15  0  -0.137  -6.0582   1.4434   0.6948
 8VO  S01  S  S2    0   0.079  -3.3321  -4.1402   0.9733
 8VO  S02  S  S2    0   0.004   5.7873  -3.2020  -1.9346
 8VO  O03  O  OH1   0  -0.652  -8.1969   0.4495   0.9359
 8VO  O05  O  OH1   0  -0.655  -0.7292  -0.9021  -3.1080
 8VO  O07  O  O     0  -0.469   2.0178  -2.2092   0.6779
 8VO  N09  N  NT    0  -0.469  -2.7415  -1.9628  -0.2853
 8VO  N10  N  NH1   0  -0.632  -5.5898   0.1164   0.4117
 8VO  N11  N  NH1   0  -0.627   1.4200  -1.0447  -1.1729
 8VO  N12  N  NH1   0  -0.619   4.6338  -1.2373   0.0986
 8VO  C17  C  CH2   0  -0.411  -2.0299  -3.0636   0.3403
 8VO  C19  C  CR15  0   0.022  -7.3909   1.4753   1.4663
 8VO  C20  C  CH3   0  -0.619  -5.7803  -3.0633   1.5626
 8VO  C22  C  CR56  0   0.105  -6.3605   2.2808  -0.5231
 8VO  C26  C  CH1   0  -0.051  -0.8900  -1.4567  -1.8393
 8VO  C27  C  CH1   0  -0.106   0.0463  -0.7936  -0.8100
 8VO  C28  C  CR16  0  -0.327  -5.7126   2.3023  -1.7448
 8VO  C29  C  CR16  0  -0.319  -7.8967   3.9890  -1.2327
 8VO  C30  C  CH2   0  -0.556  -0.1968   0.7149  -0.6618
 8VO  C37  C  CR16  0  -0.305   0.1596   1.2680   1.7590
 8VO  C39  C  CR16  0  -0.239   2.6908   2.2714   1.2558
 8VO  C40  C  CR16  0  -0.226   0.9356   1.7470   2.8048
 8VO  C41  C  CR16  0  -0.261   2.2064   2.2514   2.5562
 8VO  C42  C  C     0   0.592   5.1933  -0.0093   0.0872
 8VO  C43  C  CH2   0  -0.695   5.9893   0.3266   1.3369
 8VO  C44  C  CH3   0  -0.744   5.7924  -4.8719  -2.6221
 8VO  C45  C  CR6   0   0.160   7.1405   1.2446   1.0539
 8VO  C46  C  CR16  0  -0.257   8.3862   0.7400   0.6928
 8VO  C47  C  CR16  0  -0.264   6.9983   2.6269   1.1067
 8VO  C48  C  CR16  0  -0.278   9.4496   1.5762   0.3949
 8VO  C49  C  CR16  0  -0.279   8.0515   3.4776   0.8146
 8VO  C50  C  CR6   0   0.314   9.3020   2.9667   0.4501
 8VO  H1   H  HCR6  0   0.230   2.3041   1.8114  -0.7968
 8VO  H2   H  HCH1  0   0.282   3.8368  -1.0618  -1.7844
 8VO  H3   H  HCH2  0   0.263   3.9531  -3.8308  -0.4930
 8VO  H4   H  HCH2  0   0.270   3.4034  -3.4600  -2.1305
 8VO  H6   H  HCR6  0   0.238  -5.6845   3.2117  -3.6896
 8VO  H7   H  HCH2  0   0.252  -7.5297   3.6087   1.8244
 8VO  H8   H  HCH2  0   0.244  -9.0344   2.9216   1.2328
 8VO  H9   H  HCH3  0   0.241  -3.8673  -2.8259   3.5173
 8VO  H10  H  HCH3  0   0.245  -2.7667  -1.7394   2.6686
 8VO  H11  H  HCH3  0   0.237  -4.4062  -1.2207   3.0438
 8VO  H12  H  HCH1  0   0.268  -4.8017  -2.0387  -0.5886
 8VO  H13  H  HCR5  0   0.291  -5.2991   1.9448   1.3009
 8VO  H14  H  HOH1  0   0.437  -8.9967   0.3836   1.4654
 8VO  H15  H  HOH1  0   0.442  -1.4659  -0.2904  -3.2510
 8VO  H16  H  HNH1  0   0.382  -6.2487  -0.5176  -0.0131
 8VO  H17  H  HNH1  0   0.378   1.7576  -0.6086  -2.0173
 8VO  H18  H  HNH1  0   0.372   4.7500  -1.8140   0.9176
 8VO  H19  H  HNH2  0   0.346  11.1067   3.4182  -0.3586
 8VO  H20  H  HNH2  0   0.347  10.1297   4.7385  -0.0890
 8VO  H21  H  HCH2  0   0.273  -1.3843  -2.7254   1.1522
 8VO  H22  H  HCH2  0   0.285  -1.4275  -3.6219  -0.3732
 8VO  H23  H  HCR5  0   0.222  -7.2315   1.3390   2.5409
 8VO  H24  H  HCH3  0   0.241  -6.3928  -2.1956   1.8153
 8VO  H25  H  HCH3  0   0.238  -6.1699  -3.5036   0.6445
 8VO  H26  H  HCH3  0   0.246  -5.9022  -3.7888   2.3670
 8VO  H27  H  HCH1  0   0.247  -0.6213  -2.5180  -1.8964
 8VO  H28  H  HCH1  0   0.283  -0.1099  -1.2627   0.1615
 8VO  H29  H  HCR6  0   0.264  -4.8781   1.6392  -1.9424
 8VO  H30  H  HCR6  0   0.225  -8.7451   4.6368  -1.0481
 8VO  H31  H  HCH2  0   0.297  -1.2521   0.8889  -0.4469
 8VO  H32  H  HCH2  0   0.241   0.0302   1.2170  -1.6054
 8VO  H33  H  HCR6  0   0.257  -0.8339   0.8814   1.9572
 8VO  H34  H  HCR6  0   0.251   3.6770   2.6643   1.0440
 8VO  H35  H  HCR6  0   0.233   0.5472   1.7295   3.8153
 8VO  H36  H  HCR6  0   0.228   2.8112   2.6295   3.3706
 8VO  H37  H  HCH2  0   0.277   5.2890   0.7989   2.0337
 8VO  H38  H  HCH2  0   0.242   6.3326  -0.5865   1.8285
 8VO  H39  H  HCH3  0   0.248   5.5995  -5.6160  -1.8508
 8VO  H40  H  HCH3  0   0.247   5.0581  -4.9771  -3.4194
 8VO  H41  H  HCH3  0   0.263   6.7834  -5.0500  -3.0354
 8VO  H42  H  HCR6  0   0.211   8.5347  -0.3328   0.6386
 8VO  H43  H  HCR6  0   0.212   6.0453   3.0587   1.3905
 8VO  H44  H  HCR6  0   0.216  10.4060   1.1492   0.1159
 8VO  H45  H  HCR6  0   0.218   7.9055   4.5501   0.8703
 8VO  C25  C  C     0   0.532  -2.3407  -1.3072  -1.3889
 8VO  O06  O  O     0  -0.455  -3.0843  -0.5562  -2.0049
 8VO  C18  C  C     0   0.583  -4.3126  -0.2721   0.5444
 8VO  C21  C  CH3   0  -0.611  -3.8014  -2.0742   2.7322
 8VO  O04  O  O     0  -0.445  -3.4150   0.4408   0.9556
 8VO  H5   H  HCR6  0   0.235  -7.5980   4.6958  -3.2361
 8VO  O08  O  O     0  -0.431   5.0634   0.7772  -0.8342
 8VO  N13  N  NH2   0  -0.836  10.3711   3.8071   0.2093

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
 8VO  C21  C15  single    1.526  0.020  1.526
 8VO  C19  C23  single    1.537  0.020  1.537
 8VO  C19  O03  single    1.408  0.020  1.408
 8VO  C19  C16  single    1.540  0.020  1.540
 8VO  C23  C24  single    1.504  0.020  1.504
 8VO  C16  N10  single    1.435  0.020  1.435
 8VO  C16  C22  single    1.509  0.020  1.509
 8VO  C15  C20  single    1.522  0.020  1.522
 8VO  C15  S01  single    1.834  0.020  1.834
 8VO  C15  C14  single    1.550  0.020  1.550
 8VO  N10  C18  single    1.342  0.020  1.342
 8VO  C24  C22  aromatic  1.390  0.020  1.390
 8VO  C24  C29  aromatic  1.385  0.020  1.385
 8VO  S01  C17  single    1.804  0.020  1.804
 8VO  C18  O04  double    1.218  0.020  1.218
 8VO  C18  C14  single    1.529  0.020  1.529
 8VO  C22  C28  aromatic  1.383  0.020  1.383
 8VO  C14  N09  single    1.451  0.020  1.451
 8VO  C29  C32  aromatic  1.393  0.020  1.393
 8VO  C17  N09  single    1.452  0.020  1.452
 8VO  N09  C25  single    1.345  0.020  1.345
 8VO  C28  C31  aromatic  1.392  0.020  1.392
 8VO  C32  C31  aromatic  1.391  0.020  1.391
 8VO  C25  O06  double    1.223  0.020  1.223
 8VO  C25  C26  single    1.526  0.020  1.526
 8VO  C26  O05  single    1.394  0.020  1.394
 8VO  C26  C27  single    1.541  0.020  1.541
 8VO  O07  C34  double    1.219  0.020  1.219
 8VO  C27  C30  single    1.535  0.020  1.535
 8VO  C27  N11  single    1.443  0.020  1.443
 8VO  C37  C40  aromatic  1.388  0.020  1.388
 8VO  C37  C33  aromatic  1.394  0.020  1.394
 8VO  C30  C33  single    1.502  0.020  1.502
 8VO  C34  N11  single    1.341  0.020  1.341
 8VO  C34  C35  single    1.531  0.020  1.531
 8VO  C40  C41  aromatic  1.390  0.020  1.390
 8VO  S02  C38  single    1.814  0.020  1.814
 8VO  S02  C44  single    1.806  0.020  1.806
 8VO  C33  C36  aromatic  1.392  0.020  1.392
 8VO  C38  C35  single    1.524  0.020  1.524
 8VO  C35  N12  single    1.441  0.020  1.441
 8VO  N12  C42  single    1.350  0.020  1.350
 8VO  C41  C39  aromatic  1.388  0.020  1.388
 8VO  C36  C39  aromatic  1.388  0.020  1.388
 8VO  C46  C48  aromatic  1.385  0.020  1.385
 8VO  C46  C45  aromatic  1.392  0.020  1.392
 8VO  C42  C43  single    1.519  0.020  1.519
 8VO  C42  O08  double    1.218  0.020  1.218
 8VO  C43  C45  single    1.499  0.020  1.499
 8VO  C48  C50  aromatic  1.399  0.020  1.399
 8VO  C45  C47  aromatic  1.391  0.020  1.391
 8VO  C50  N13  single    1.381  0.020  1.381
 8VO  C50  C49  aromatic  1.399  0.020  1.399
 8VO  C47  C49  aromatic  1.385  0.020  1.385
 8VO  C36  H1   single    0.930  0.020  1.080
 8VO  C35  H2   single    0.970  0.020  1.090
 8VO  C38  H3   single    0.970  0.020  1.090
 8VO  C38  H4   single    0.970  0.020  1.090
 8VO  C32  H5   single    0.930  0.020  1.080
 8VO  C31  H6   single    0.930  0.020  1.080
 8VO  C23  H7   single    0.970  0.020  1.090
 8VO  C23  H8   single    0.970  0.020  1.090
 8VO  C21  H9   single    0.970  0.020  1.090
 8VO  C21  H10  single    0.970  0.020  1.090
 8VO  C21  H11  single    0.970  0.020  1.090
 8VO  C14  H12  single    0.970  0.020  1.090
 8VO  C16  H13  single    0.970  0.020  1.090
 8VO  O03  H14  single    0.850  0.020  0.980
 8VO  O05  H15  single    0.850  0.020  0.980
 8VO  N10  H16  single    0.860  0.020  1.020
 8VO  N11  H17  single    0.860  0.020  1.020
 8VO  N12  H18  single    0.860  0.020  1.020
 8VO  N13  H19  single    0.890  0.020  1.040
 8VO  N13  H20  single    0.890  0.020  1.040
 8VO  C17  H21  single    0.970  0.020  1.090
 8VO  C17  H22  single    0.970  0.020  1.090
 8VO  C19  H23  single    0.970  0.020  1.090
 8VO  C20  H24  single    0.970  0.020  1.090
 8VO  C20  H25  single    0.970  0.020  1.090
 8VO  C20  H26  single    0.970  0.020  1.090
 8VO  C26  H27  single    0.970  0.020  1.090
 8VO  C27  H28  single    0.970  0.020  1.090
 8VO  C28  H29  single    0.930  0.020  1.080
 8VO  C29  H30  single    0.930  0.020  1.080
 8VO  C30  H31  single    0.970  0.020  1.090
 8VO  C30  H32  single    0.970  0.020  1.090
 8VO  C37  H33  single    0.930  0.020  1.080
 8VO  C39  H34  single    0.930  0.020  1.080
 8VO  C40  H35  single    0.930  0.020  1.080
 8VO  C41  H36  single    0.930  0.020  1.080
 8VO  C43  H37  single    0.970  0.020  1.090
 8VO  C43  H38  single    0.970  0.020  1.090
 8VO  C44  H39  single    0.970  0.020  1.090
 8VO  C44  H40  single    0.970  0.020  1.090
 8VO  C44  H41  single    0.970  0.020  1.090
 8VO  C46  H42  single    0.930  0.020  1.080
 8VO  C47  H43  single    0.930  0.020  1.080
 8VO  C48  H44  single    0.930  0.020  1.080
 8VO  C49  H45  single    0.930  0.020  1.080

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
 8VO  H1   C36  C39  119.35  3.000
 8VO  H1   C36  C33  119.88  3.000
 8VO  C39  C36  C33  120.76  3.000
 8VO  H2   C35  N12  107.53  3.000
 8VO  H2   C35  C34  110.60  3.000
 8VO  N12  C35  C34  109.29  3.000
 8VO  H2   C35  C38  108.97  3.000
 8VO  N12  C35  C38  111.20  3.000
 8VO  C34  C35  C38  109.24  3.000
 8VO  H4   C38  H3   107.97  3.000
 8VO  H4   C38  S02  109.22  3.000
 8VO  H3   C38  S02  109.98  3.000
 8VO  H4   C38  C35  109.32  3.000
 8VO  H3   C38  C35  110.84  3.000
 8VO  S02  C38  C35  109.48  3.000
 8VO  N11  C34  O07  124.50  3.000
 8VO  N11  C34  C35  114.84  3.000
 8VO  O07  C34  C35  120.66  3.000
 8VO  C37  C33  C30  120.04  3.000
 8VO  C30  C33  C36  121.32  3.000
 8VO  C37  C33  C36  118.59  3.000
 8VO  H5   C32  C29  119.63  3.000
 8VO  H5   C32  C31  119.65  3.000
 8VO  C29  C32  C31  120.72  3.000
 8VO  H6   C31  C28  119.84  3.000
 8VO  H6   C31  C32  119.77  3.000
 8VO  C28  C31  C32  120.39  3.000
 8VO  H8   C23  H7   106.93  3.000
 8VO  H8   C23  C19  112.66  3.000
 8VO  H7   C23  C19  109.77  3.000
 8VO  H8   C23  C24  114.12  3.000
 8VO  H7   C23  C24  110.36  3.000
 8VO  C19  C23  C24  102.99  3.000
 8VO  C29  C24  C22  120.10  3.000
 8VO  C29  C24  C23  130.05  3.000
 8VO  C22  C24  C23  109.85  3.000
 8VO  H12  C14  C18  109.28  3.000
 8VO  H12  C14  N09  109.01  3.000
 8VO  C18  C14  N09  110.74  3.000
 8VO  H12  C14  C15  108.24  3.000
 8VO  N09  C14  C15  107.96  3.000
 8VO  C18  C14  C15  111.54  3.000
 8VO  C20  C15  S01  109.04  3.000
 8VO  S01  C15  C14  101.81  3.000
 8VO  C20  C15  C14  111.67  3.000
 8VO  C14  C15  C21  113.79  3.000
 8VO  S01  C15  C21  109.73  3.000
 8VO  C20  C15  C21  110.41  3.000
 8VO  H13  C16  C22  109.40  3.000
 8VO  H13  C16  C19  108.28  3.000
 8VO  C22  C16  C19  102.68  3.000
 8VO  H13  C16  N10  107.87  3.000
 8VO  C22  C16  N10  114.79  3.000
 8VO  C19  C16  N10  113.60  3.000
 8VO  C17  S01  C15   89.61  3.000
 8VO  C44  S02  C38   99.17  3.000
 8VO  H14  O03  C19  108.58  3.000
 8VO  H15  O05  C26  107.34  3.000
 8VO  C17  N09  C14  115.37  3.000
 8VO  C17  N09  C25  125.24  3.000
 8VO  C14  N09  C25  118.37  3.000
 8VO  H16  N10  C18  118.80  3.000
 8VO  H16  N10  C16  116.82  3.000
 8VO  C18  N10  C16  123.98  3.000
 8VO  H17  N11  C27  117.00  3.000
 8VO  H17  N11  C34  118.54  3.000
 8VO  C27  N11  C34  123.96  3.000
 8VO  H18  N12  C42  118.66  3.000
 8VO  H18  N12  C35  117.08  3.000
 8VO  C42  N12  C35  123.78  3.000
 8VO  H22  C17  H21  108.63  3.000
 8VO  H22  C17  N09  112.19  3.000
 8VO  H21  C17  N09  112.06  3.000
 8VO  H22  C17  S01  108.87  3.000
 8VO  H21  C17  S01  110.55  3.000
 8VO  N09  C17  S01  104.47  3.000
 8VO  H23  C19  O03  111.25  3.000
 8VO  H23  C19  C16  111.29  3.000
 8VO  O03  C19  C16  106.94  3.000
 8VO  H23  C19  C23  112.17  3.000
 8VO  C16  C19  C23  102.98  3.000
 8VO  O03  C19  C23  111.81  3.000
 8VO  H26  C20  H25  108.22  3.000
 8VO  H26  C20  H24  107.18  3.000
 8VO  H25  C20  H24  108.39  3.000
 8VO  H26  C20  C15  110.56  3.000
 8VO  H25  C20  C15  111.86  3.000
 8VO  H24  C20  C15  110.47  3.000
 8VO  C28  C22  C16  128.89  3.000
 8VO  C28  C22  C24  121.47  3.000
 8VO  C16  C22  C24  109.63  3.000
 8VO  H27  C26  C27  107.60  3.000
 8VO  H27  C26  O05  108.03  3.000
 8VO  C27  C26  O05  111.50  3.000
 8VO  H27  C26  C25  110.07  3.000
 8VO  C27  C26  C25  109.77  3.000
 8VO  O05  C26  C25  109.83  3.000
 8VO  H28  C27  C30  108.31  3.000
 8VO  H28  C27  C26  108.85  3.000
 8VO  C30  C27  C26  113.02  3.000
 8VO  H28  C27  N11  106.60  3.000
 8VO  C30  C27  N11  110.24  3.000
 8VO  C26  C27  N11  109.60  3.000
 8VO  H29  C28  C22  120.80  3.000
 8VO  H29  C28  C31  120.75  3.000
 8VO  C22  C28  C31  118.44  3.000
 8VO  H30  C29  C24  121.03  3.000
 8VO  H30  C29  C32  120.09  3.000
 8VO  C24  C29  C32  118.88  3.000
 8VO  H32  C30  H31  107.32  3.000
 8VO  H32  C30  C27  109.59  3.000
 8VO  H31  C30  C27  109.20  3.000
 8VO  H32  C30  C33  110.45  3.000
 8VO  H31  C30  C33  109.30  3.000
 8VO  C27  C30  C33  110.90  3.000
 8VO  H33  C37  C40  119.85  3.000
 8VO  H33  C37  C33  119.33  3.000
 8VO  C40  C37  C33  120.82  3.000
 8VO  H34  C39  C41  120.43  3.000
 8VO  H34  C39  C36  119.34  3.000
 8VO  C41  C39  C36  120.23  3.000
 8VO  H35  C40  C41  120.06  3.000
 8VO  H35  C40  C37  119.82  3.000
 8VO  C41  C40  C37  120.12  3.000
 8VO  H36  C41  C40  120.20  3.000
 8VO  H36  C41  C39  120.32  3.000
 8VO  C40  C41  C39  119.48  3.000
 8VO  C43  C42  N12  114.29  3.000
 8VO  C43  C42  O08  122.36  3.000
 8VO  N12  C42  O08  123.34  3.000
 8VO  H38  C43  H37  105.97  3.000
 8VO  H38  C43  C45  110.82  3.000
 8VO  H37  C43  C45  110.31  3.000
 8VO  H38  C43  C42  110.49  3.000
 8VO  H37  C43  C42  106.48  3.000
 8VO  C45  C43  C42  112.48  3.000
 8VO  H41  C44  H40  108.67  3.000
 8VO  H41  C44  H39  108.57  3.000
 8VO  H40  C44  H39  109.46  3.000
 8VO  H41  C44  S02  107.36  3.000
 8VO  H40  C44  S02  111.47  3.000
 8VO  H39  C44  S02  111.21  3.000
 8VO  C47  C45  C46  117.50  3.000
 8VO  C47  C45  C43  121.53  3.000
 8VO  C46  C45  C43  120.95  3.000
 8VO  H42  C46  C48  118.77  3.000
 8VO  H42  C46  C45  119.62  3.000
 8VO  C48  C46  C45  121.61  3.000
 8VO  H43  C47  C49  118.62  3.000
 8VO  H43  C47  C45  119.72  3.000
 8VO  C49  C47  C45  121.66  3.000
 8VO  H44  C48  C50  119.65  3.000
 8VO  H44  C48  C46  119.66  3.000
 8VO  C50  C48  C46  120.69  3.000
 8VO  H45  C49  C50  119.68  3.000
 8VO  H45  C49  C47  119.64  3.000
 8VO  C50  C49  C47  120.68  3.000
 8VO  C49  C50  C48  117.87  3.000
 8VO  C49  C50  N13  121.00  3.000
 8VO  C48  C50  N13  121.07  3.000
 8VO  C26  C25  N09  118.53  3.000
 8VO  C26  C25  O06  119.29  3.000
 8VO  N09  C25  O06  122.10  3.000
 8VO  N10  C18  O04  124.45  3.000
 8VO  O04  C18  C14  122.38  3.000
 8VO  N10  C18  C14  113.10  3.000
 8VO  H11  C21  H10  107.62  3.000
 8VO  H11  C21  H9   107.49  3.000
 8VO  H10  C21  H9   108.17  3.000
 8VO  H11  C21  C15  110.95  3.000
 8VO  H10  C21  C15  112.99  3.000
 8VO  H9   C21  C15  109.43  3.000
 8VO  H20  N13  H19  111.41  3.000
 8VO  H20  N13  C50  115.39  3.000
 8VO  H19  N13  C50  115.38  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
 8VO  CONST_01  C40  C37  C33  C36     0.00   0.0  0
 8VO  CONST_02  C40  C41  C39  C36     0.00   0.0  0
 8VO  CONST_03  C41  C40  C37  C33     0.00   0.0  0
 8VO  CONST_04  C41  C39  C36  C33     0.00   0.0  0
 8VO  CONST_05  C22  C24  C29  C32     0.00   0.0  0
 8VO  CONST_06  C22  C28  C31  C32     0.00   0.0  0
 8VO  CONST_07  C24  C22  C28  C31     0.00   0.0  0
 8VO  CONST_08  C24  C29  C32  C31     0.00   0.0  0
 8VO  CONST_09  C29  C24  C22  C28     0.00   0.0  0
 8VO  CONST_10  C29  C32  C31  C28     0.00   0.0  0
 8VO  CONST_11  C39  C41  C40  C37     0.00   0.0  0
 8VO  CONST_12  C39  C36  C33  C37     0.00   0.0  0
 8VO  CONST_13  C50  C48  C46  C45     0.00   0.0  0
 8VO  CONST_14  C50  C49  C47  C45     0.00   0.0  0
 8VO  CONST_15  C49  C50  C48  C46     0.00   0.0  0
 8VO  CONST_16  C49  C47  C45  C46     0.00   0.0  0
 8VO  CONST_17  C48  C46  C45  C47     0.00   0.0  0
 8VO  CONST_18  C48  C50  C49  C47     0.00   0.0  0
 8VO  CONST_19  C46  C48  C50  N13   180.00   0.0  0
 8VO  CONST_20  C47  C49  C50  N13   180.00   0.0  0
 8VO  CONST_21  C40  C37  C33  C30   180.00   0.0  0
 8VO  CONST_22  C39  C36  C33  C30   180.00   0.0  0
 8VO  CONST_23  C48  C46  C45  C43   180.00   0.0  0
 8VO  CONST_24  C49  C47  C45  C43   180.00   0.0  0
 8VO  CONST_25  H33  C37  C33  C36   180.00   0.0  0
 8VO  CONST_26  H36  C41  C39  C36   180.00   0.0  0
 8VO  CONST_27  H35  C40  C37  C33   180.00   0.0  0
 8VO  CONST_28  H34  C39  C36  C33   180.00   0.0  0
 8VO  CONST_29  H29  C28  C31  C32   180.00   0.0  0
 8VO  CONST_30  H30  C29  C32  C31   180.00   0.0  0
 8VO  CONST_31  H5   C32  C29  C24   180.00   0.0  0
 8VO  CONST_32  H6   C31  C28  C22   180.00   0.0  0
 8VO  CONST_33  H1   C36  C33  C37   180.00   0.0  0
 8VO  CONST_34  H44  C48  C46  C45   180.00   0.0  0
 8VO  CONST_35  H45  C49  C47  C45   180.00   0.0  0
 8VO  CONST_36  H43  C47  C45  C46   180.00   0.0  0
 8VO  CONST_37  H42  C46  C45  C47   180.00   0.0  0
 8VO  CONST_38  C16  N10  C18  C14   180.00   0.0  0
 8VO  CONST_39  O06  C25  N09  C14     0.00   0.0  0
 8VO  CONST_40  C26  C25  N09  C14   180.00   0.0  0
 8VO  CONST_41  C17  N09  C25  O06   180.00   0.0  0
 8VO  CONST_45  O04  C18  N10  C16     0.00   0.0  0
 8VO  CONST_46  H16  N10  C18  C14     0.00   0.0  0
 8VO  CONST_47  C27  N11  C34  C35   180.00   0.0  0
 8VO  CONST_48  C43  C42  N12  C35   180.00   0.0  0
 8VO  CONST_49  O08  C42  N12  C35     0.00   0.0  0
 8VO  CONST_50  C27  N11  C34  O07     0.00   0.0  0
 8VO  CONST_51  H17  N11  C34  C35     0.00   0.0  0
 8VO  CONST_52  H18  N12  C42  O08   180.00   0.0  0
 8VO  Var_01    S01  C17  N09  C14    22.99  30.0  1
 8VO  Var_02    N09  C17  S01  C15   -37.55  30.0  1
 8VO  Var_03    C22  C24  C23  C19   -20.24  30.0  1
 8VO  Var_04    C20  C15  S01  C17   159.44  30.0  1
 8VO  Var_05    C27  C30  C33  C36    90.71  30.0  2
 8VO  Var_06    C46  C45  C43  C42   -88.47  30.0  2
 8VO  Var_07    H9   C21  C15  C14  -172.11  30.0  3
 8VO  Var_08    H24  C20  C15  C14   -67.43  30.0  3
 8VO  Var_09    C45  C43  C42  O08   -32.16  30.0  3
 8VO  Var_10    H39  C44  S02  C38   -61.61  30.0  3
 8VO  Var_11    H3   C38  S02  C44    68.21  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
 8VO  chir_01  C35  C34  C38  N12  positiv
 8VO  chir_02  C14  C15  C18  N09  negativ
 8VO  chir_03  C16  N10  C22  C19  negativ
 8VO  chir_04  C19  O03  C16  C23  negativ
 8VO  chir_05  C26  O05  C25  C27  positiv
 8VO  chir_06  C27  N11  C30  C26  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
 8VO  plan-1  C36  0.020
 8VO  plan-1  C33  0.020
 8VO  plan-1  C30  0.020
 8VO  plan-1  C37  0.020
 8VO  plan-1  C39  0.020
 8VO  plan-1  C40  0.020
 8VO  plan-1  C41  0.020
 8VO  plan-1  H1   0.020
 8VO  plan-1  H33  0.020
 8VO  plan-1  H34  0.020
 8VO  plan-1  H35  0.020
 8VO  plan-1  H36  0.020
 8VO  plan-2  C32  0.020
 8VO  plan-2  C31  0.020
 8VO  plan-2  C23  0.020
 8VO  plan-2  C24  0.020
 8VO  plan-2  C16  0.020
 8VO  plan-2  C22  0.020
 8VO  plan-2  C28  0.020
 8VO  plan-2  C29  0.020
 8VO  plan-2  H6   0.020
 8VO  plan-2  H29  0.020
 8VO  plan-2  H30  0.020
 8VO  plan-2  H5   0.020
 8VO  plan-3  C43  0.020
 8VO  plan-3  C45  0.020
 8VO  plan-3  C46  0.020
 8VO  plan-3  C47  0.020
 8VO  plan-3  C48  0.020
 8VO  plan-3  C49  0.020
 8VO  plan-3  C50  0.020
 8VO  plan-3  H42  0.020
 8VO  plan-3  H43  0.020
 8VO  plan-3  H44  0.020
 8VO  plan-3  H45  0.020
 8VO  plan-3  N13  0.020
 8VO  plan-4  C35  0.020
 8VO  plan-4  C34  0.020
 8VO  plan-4  O07  0.020
 8VO  plan-4  N11  0.020
 8VO  plan-4  C27  0.020
 8VO  plan-4  H17  0.020
 8VO  plan-5  C35  0.020
 8VO  plan-5  N12  0.020
 8VO  plan-5  C42  0.020
 8VO  plan-5  C43  0.020
 8VO  plan-5  H18  0.020
 8VO  plan-5  O08  0.020
 8VO  plan-6  C14  0.020
 8VO  plan-6  N09  0.020
 8VO  plan-6  C17  0.020
 8VO  plan-6  C26  0.020
 8VO  plan-6  C25  0.020
 8VO  plan-6  O06  0.020
 8VO  plan-7  C14  0.020
 8VO  plan-7  C16  0.020
 8VO  plan-7  N10  0.020
 8VO  plan-7  H16  0.020
 8VO  plan-7  C18  0.020
 8VO  plan-7  O04  0.020
 8VO  plan-8  C50  0.020
 8VO  plan-8  H19  0.020
 8VO  plan-8  H20  0.020
 8VO  plan-8  N13  0.020

