# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 13:52:19 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O)c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
#
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
 1BV  1BV  (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide  ligand  109  58  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1BV
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
 1BV  C1   C  CH2   0  -0.470  -8.8408  -4.4820   0.7197
 1BV  C2   C  CH2   0  -0.451  -8.8772  -3.3535  -0.2548
 1BV  C3   C  CT    0  -0.253  -7.5664  -3.9881   0.0905
 1BV  S4   S  S     0   1.411  -6.5022  -3.1149   1.1984
 1BV  O5   O  OS    0  -0.635  -7.2783  -2.2293   2.0439
 1BV  O6   O  OS    0  -0.653  -5.5844  -4.0614   1.8097
 1BV  N7   N  NC1   0  -0.835  -5.5064  -2.2012   0.2032
 1BV  C8   C  C     0   0.619  -5.8799  -1.0755  -0.4903
 1BV  O9   O  O     0  -0.432  -7.0190  -0.6678  -0.5060
 1BV  C10  C  CT    0   0.030  -4.7649  -0.4366  -1.2481
 1BV  C11  C  CH2   0  -0.472  -5.0975   0.0624  -2.6374
 1BV  C12  C  CH1   0  -0.212  -4.8090   1.0455  -1.5659
 1BV  C13  C  CH2   0  -0.441  -5.7878   2.0544  -1.0180
 1BV  C14  C  CH2   0  -0.499  -5.4779   3.4609  -1.5566
 1BV  N15  N  NH1   0  -0.694  -3.4542  -0.9651  -1.0294
 1BV  C16  C  C     0   0.548  -2.7246  -0.4873   0.0090
 1BV  O17  O  O     0  -0.439  -3.2304   0.1207   0.9297
 1BV  C18  C  CH1   0  -0.186  -1.2252  -0.7604  -0.0229
 1BV  C19  C  CH2   0  -0.495  -0.7857  -1.7900   1.0296
 1BV  C20  C  CH1   0  -0.043   0.4968  -1.2074   1.6001
 1BV  C21  C  CH2   0  -0.319   0.1871   0.2799   1.6331
 1BV  N22  N  NT    0  -0.461  -0.5407   0.4553   0.3880
 1BV  C23  C  C     0   0.604  -0.6571   1.5611  -0.3572
 1BV  O24  O  O     0  -0.481  -1.2765   1.5553  -1.4122
 1BV  C25  C  CH1   0  -0.297   0.0393   2.8310   0.1435
 1BV  C26  C  C1    0  -0.185  -0.7015   4.0384  -0.3613
 1BV  C27  C  C1    0  -0.202  -1.6776   4.6043   0.3386
 1BV  C28  C  CH2   0  -0.517  -2.5722   5.7009  -0.1474
 1BV  C29  C  C1    0  -0.270  -3.9344   5.1902  -0.5646
 1BV  C30  C  C1    0  -0.192  -4.1524   3.9929  -1.1017
 1BV  N31  N  NH1   0  -0.656   1.4139   2.7621  -0.2968
 1BV  C32  C  C     0   0.528   2.4795   2.9045   0.5163
 1BV  O33  O  O     0  -0.485   2.4006   3.1953   1.7013
 1BV  C34  C  CR5   0   0.175   3.7818   2.6550  -0.1275
 1BV  N35  N  N     0  -0.306   3.8762   2.3370  -1.4110
 1BV  N36  N  NR5   0  -0.241   5.1595   2.1420  -1.6312
 1BV  C37  C  CR15  0   0.055   5.9060   2.3288  -0.5237
 1BV  C38  C  CR15  0  -0.489   5.0413   2.6685   0.4864
 1BV  C39  C  CH3   0  -0.516   5.6292   1.8352  -2.9609
 1BV  C40  C  CH3   0  -0.662  -6.8263  -4.8359  -0.9109
 1BV  O41  O  O2    0  -0.465   1.5300  -1.4705   0.6583
 1BV  C42  C  CR6   0   0.485   2.7998  -1.1695   0.9483
 1BV  C43  C  CR16  0  -0.535   3.2588  -0.8042   2.1820
 1BV  C44  C  CR6   0   0.520   4.6565  -0.6013   2.3260
 1BV  N45  N  N     0  -0.517   5.5243  -0.7153   1.3732
 1BV  C46  C  CR66  0   0.234   5.0870  -1.0376   0.1282
 1BV  C47  C  CR66  0  -0.060   3.7177  -1.2803  -0.1416
 1BV  C48  C  CR16  0  -0.304   3.3171  -1.6125  -1.4424
 1BV  C49  C  CR16  0  -0.381   4.2394  -1.7155  -2.4523
 1BV  C50  C  CR6   0   0.349   5.6006  -1.4834  -2.1829
 1BV  C51  C  CR6   0  -0.068   6.0372  -1.1373  -0.9126
 1BV  O52  O  O2    0  -0.489   5.0459  -0.2965   3.5659
 1BV  C53  C  CH1   0   0.023   6.4475  -0.1809   3.8651
 1BV  C54  C  CH3   0  -0.689   6.9786   1.1808   3.4577
 1BV  C55  C  CH3   0  -0.668   6.5782  -0.4277   5.3553
 1BV  O56  O  O2    0  -0.465   6.5565  -1.5653  -3.1293
 1BV  C57  C  CH3   0  -0.439   6.1903  -1.9034  -4.4515
 1BV  C58  C  CH3   0  -0.721   7.4917  -0.8728  -0.6672
 1BV  H1   H  HCH2  0   0.283  -9.0377  -4.2580   1.7599
 1BV  H2   H  HCH2  0   0.283  -9.1638  -5.4660   0.4053
 1BV  H3   H  HCH2  0   0.280  -9.2340  -3.5397  -1.2598
 1BV  H4   H  HCH2  0   0.283  -9.0946  -2.3652   0.1232
 1BV  H5   H  HNC1  0   0.437  -4.5551  -2.5379   0.1167
 1BV  H6   H  HCH2  0   0.280  -4.3579  -0.1121  -3.4094
 1BV  H7   H  HCH2  0   0.275  -6.1240  -0.0685  -2.9571
 1BV  H8   H  HCH1  0   0.301  -3.7928   1.4169  -1.6027
 1BV  H9   H  HCH2  0   0.243  -6.8114   1.7878  -1.2775
 1BV  H10  H  HCH2  0   0.232  -5.7257   2.0667   0.0730
 1BV  H11  H  HCH2  0   0.233  -5.4964   3.4224  -2.6520
 1BV  H12  H  HCH2  0   0.243  -6.2763   4.1457  -1.2608
 1BV  H13  H  HNH1  0   0.412  -2.9753  -1.3966  -1.8056
 1BV  H14  H  HCH1  0   0.294  -0.9041  -1.0633  -1.0228
 1BV  H15  H  HCH2  0   0.280  -1.5142  -1.8608   1.8392
 1BV  H16  H  HCH2  0   0.291  -0.6546  -2.7857   0.6098
 1BV  H17  H  HCH1  0   0.291   0.7400  -1.6212   2.5810
 1BV  H18  H  HCH2  0   0.275  -0.4365   0.5105   2.5012
 1BV  H19  H  HCH2  0   0.288   1.0797   0.8988   1.6822
 1BV  H20  H  HCH1  0   0.301   0.0370   2.8530   1.2347
 1BV  H21  H  H     0   0.247  -0.4556   4.3942  -1.3573
 1BV  H22  H  H     0   0.246  -1.9130   4.2086   1.3245
 1BV  H23  H  HCH2  0   0.245  -2.7030   6.4423   0.6445
 1BV  H24  H  HCH2  0   0.253  -2.1065   6.2331  -0.9836
 1BV  H25  H  H     0   0.234  -4.7652   5.8779  -0.4286
 1BV  H26  H  H     0   0.254  -3.2948   3.3398  -1.2366
 1BV  H27  H  HNH1  0   0.410   1.5917   2.5351  -1.2650
 1BV  H28  H  HCR5  0   0.291   6.9762   2.2028  -0.5341
 1BV  H29  H  HCR5  0   0.261   5.2751   2.8772   1.5153
 1BV  H30  H  HCH3  0   0.270   5.6739   2.7364  -3.5705
 1BV  H31  H  HCH3  0   0.259   6.6214   1.3989  -2.8983
 1BV  H32  H  HCH3  0   0.262   4.9545   1.1212  -3.4248
 1BV  H33  H  HCH3  0   0.260  -7.5477  -5.3904  -1.5092
 1BV  H34  H  HCH3  0   0.252  -6.2336  -4.2274  -1.5940
 1BV  H35  H  HCH3  0   0.257  -6.1724  -5.5588  -0.4251
 1BV  H36  H  HCR6  0   0.286   2.6202  -0.7046   3.0482
 1BV  H37  H  HCR6  0   0.257   2.2739  -1.7899  -1.6643
 1BV  H38  H  HCR6  0   0.278   3.9016  -1.9745  -3.4460
 1BV  H39  H  HCH1  0   0.229   6.9883  -0.9566   3.3172
 1BV  H40  H  HCH3  0   0.233   8.0312   1.2623   3.7310
 1BV  H41  H  HCH3  0   0.254   6.9020   1.3294   2.3822
 1BV  H42  H  HCH3  0   0.223   6.4370   1.9818   3.9644
 1BV  H43  H  HCH3  0   0.238   6.2017  -1.4132   5.6304
 1BV  H44  H  HCH3  0   0.232   7.6278  -0.3788   5.6454
 1BV  H45  H  HCH3  0   0.227   6.0373   0.3239   5.9330
 1BV  H46  H  HCH3  0   0.231   5.7328  -2.8943  -4.5100
 1BV  H47  H  HCH3  0   0.226   5.5037  -1.1730  -4.8877
 1BV  H48  H  HCH3  0   0.260   7.1086  -1.9080  -5.0335
 1BV  H49  H  HCH3  0   0.241   8.1021  -1.7579  -0.8581
 1BV  H50  H  HCH3  0   0.231   7.8721  -0.0845  -1.3205
 1BV  H51  H  HCH3  0   0.260   7.6573  -0.5639   0.3608

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
 1BV  C28  C29  single    1.513  0.020  1.513
 1BV  C28  C27  single    1.496  0.020  1.496
 1BV  C29  C30  double    1.330  0.020  1.330
 1BV  C27  C26  double    1.328  0.020  1.328
 1BV  C26  C25  single    1.504  0.020  1.504
 1BV  C30  C14  single    1.499  0.020  1.499
 1BV  C14  C13  single    1.538  0.020  1.538
 1BV  C25  N31  single    1.445  0.020  1.445
 1BV  C25  C23  single    1.532  0.020  1.532
 1BV  C13  C12  single    1.509  0.020  1.509
 1BV  N31  C32  single    1.348  0.020  1.348
 1BV  C23  O24  double    1.223  0.020  1.223
 1BV  C23  N22  single    1.339  0.020  1.339
 1BV  C32  O33  double    1.223  0.020  1.223
 1BV  C32  C34  single    1.474  0.020  1.474
 1BV  C12  C10  single    1.517  0.020  1.517
 1BV  C12  C11  single    1.482  0.020  1.482
 1BV  O17  C16  double    1.214  0.020  1.214
 1BV  C38  C34  aromatic  1.401  0.020  1.401
 1BV  C38  C37  aromatic  1.372  0.020  1.372
 1BV  O5   S4   double    1.450  0.020  1.450
 1BV  C34  N35  aromatic  1.326  0.020  1.326
 1BV  C21  N22  single    1.453  0.020  1.453
 1BV  C21  C20  single    1.520  0.020  1.520
 1BV  N22  C18  single    1.454  0.020  1.454
 1BV  O9   C8   double    1.210  0.020  1.210
 1BV  C37  N36  aromatic  1.349  0.020  1.349
 1BV  C10  C8   single    1.492  0.020  1.492
 1BV  C10  C11  single    1.513  0.020  1.513
 1BV  C10  N15  single    1.430  0.020  1.430
 1BV  C16  N15  single    1.356  0.020  1.356
 1BV  C16  C18  single    1.524  0.020  1.524
 1BV  C8   N7   single    1.374  0.020  1.374
 1BV  N35  N36  aromatic  1.317  0.020  1.317
 1BV  N36  C39  single    1.443  0.020  1.443
 1BV  C40  C3   single    1.506  0.020  1.506
 1BV  C18  C19  single    1.537  0.020  1.537
 1BV  N7   S4   single    1.678  0.020  1.678
 1BV  S4   C3   single    1.767  0.020  1.767
 1BV  S4   O6   double    1.453  0.020  1.453
 1BV  C20  C19  single    1.520  0.020  1.520
 1BV  C20  O41  single    1.423  0.020  1.423
 1BV  C3   C1   single    1.505  0.020  1.505
 1BV  C3   C2   single    1.497  0.020  1.497
 1BV  O41  C42  single    1.337  0.020  1.337
 1BV  C1   C2   single    1.491  0.020  1.491
 1BV  C42  C43  aromatic  1.366  0.020  1.366
 1BV  C42  C47  aromatic  1.429  0.020  1.429
 1BV  C48  C47  aromatic  1.401  0.020  1.401
 1BV  C48  C49  aromatic  1.372  0.020  1.372
 1BV  C43  C44  aromatic  1.420  0.020  1.420
 1BV  C47  C46  aromatic  1.417  0.020  1.417
 1BV  C49  C50  aromatic  1.407  0.020  1.407
 1BV  C46  N45  aromatic  1.358  0.020  1.358
 1BV  C46  C51  aromatic  1.413  0.020  1.413
 1BV  C44  N45  aromatic  1.294  0.020  1.294
 1BV  C44  O52  single    1.335  0.020  1.335
 1BV  C50  C51  aromatic  1.387  0.020  1.387
 1BV  C50  O56  single    1.348  0.020  1.348
 1BV  C57  O56  single    1.413  0.020  1.413
 1BV  C51  C58  single    1.498  0.020  1.498
 1BV  O52  C53  single    1.438  0.020  1.438
 1BV  C55  C53  single    1.516  0.020  1.516
 1BV  C53  C54  single    1.517  0.020  1.517
 1BV  C1   H1   single    0.970  0.020  1.090
 1BV  C1   H2   single    0.970  0.020  1.090
 1BV  C2   H3   single    0.970  0.020  1.090
 1BV  C2   H4   single    0.970  0.020  1.090
 1BV  N7   H5   single    0.860  0.020  1.020
 1BV  C11  H6   single    0.970  0.020  1.090
 1BV  C11  H7   single    0.970  0.020  1.090
 1BV  C12  H8   single    0.970  0.020  1.090
 1BV  C13  H9   single    0.970  0.020  1.090
 1BV  C13  H10  single    0.970  0.020  1.090
 1BV  C14  H11  single    0.970  0.020  1.090
 1BV  C14  H12  single    0.970  0.020  1.090
 1BV  N15  H13  single    0.890  0.020  1.040
 1BV  C18  H14  single    0.970  0.020  1.090
 1BV  C19  H15  single    0.970  0.020  1.090
 1BV  C19  H16  single    0.970  0.020  1.090
 1BV  C20  H17  single    0.970  0.020  1.090
 1BV  C21  H18  single    0.970  0.020  1.090
 1BV  C21  H19  single    0.970  0.020  1.090
 1BV  C25  H20  single    0.970  0.020  1.090
 1BV  C26  H21  single    0.930  0.020  1.080
 1BV  C27  H22  single    0.930  0.020  1.080
 1BV  C28  H23  single    0.970  0.020  1.090
 1BV  C28  H24  single    0.970  0.020  1.090
 1BV  C29  H25  single    0.930  0.020  1.080
 1BV  C30  H26  single    0.930  0.020  1.080
 1BV  N31  H27  single    0.860  0.020  1.020
 1BV  C37  H28  single    0.930  0.020  1.080
 1BV  C38  H29  single    0.930  0.020  1.080
 1BV  C39  H30  single    0.970  0.020  1.090
 1BV  C39  H31  single    0.970  0.020  1.090
 1BV  C39  H32  single    0.970  0.020  1.090
 1BV  C40  H33  single    0.970  0.020  1.090
 1BV  C40  H34  single    0.970  0.020  1.090
 1BV  C40  H35  single    0.970  0.020  1.090
 1BV  C43  H36  single    0.930  0.020  1.080
 1BV  C48  H37  single    0.930  0.020  1.080
 1BV  C49  H38  single    0.930  0.020  1.080
 1BV  C53  H39  single    0.970  0.020  1.090
 1BV  C54  H40  single    0.970  0.020  1.090
 1BV  C54  H41  single    0.970  0.020  1.090
 1BV  C54  H42  single    0.970  0.020  1.090
 1BV  C55  H43  single    0.970  0.020  1.090
 1BV  C55  H44  single    0.970  0.020  1.090
 1BV  C55  H45  single    0.970  0.020  1.090
 1BV  C57  H46  single    0.970  0.020  1.090
 1BV  C57  H47  single    0.970  0.020  1.090
 1BV  C57  H48  single    0.970  0.020  1.090
 1BV  C58  H49  single    0.970  0.020  1.090
 1BV  C58  H50  single    0.970  0.020  1.090
 1BV  C58  H51  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
 1BV  H2   C1   H1   114.40  3.000
 1BV  H2   C1   C3   115.45  3.000
 1BV  H1   C1   C3   119.22  3.000
 1BV  H2   C1   C2   119.40  3.000
 1BV  H1   C1   C2   117.84  3.000
 1BV  C3   C1   C2    59.94  3.000
 1BV  H4   C2   H3   114.57  3.000
 1BV  H4   C2   C3   118.91  3.000
 1BV  H3   C2   C3   115.46  3.000
 1BV  H4   C2   C1   117.94  3.000
 1BV  H3   C2   C1   118.97  3.000
 1BV  C3   C2   C1    60.47  3.000
 1BV  C40  C3   S4   113.52  3.000
 1BV  S4   C3   C2   117.55  3.000
 1BV  C40  C3   C2   121.04  3.000
 1BV  C2   C3   C1    59.60  3.000
 1BV  S4   C3   C1   114.21  3.000
 1BV  C40  C3   C1   120.62  3.000
 1BV  N7   S4   O6   103.26  3.000
 1BV  O6   S4   O5   119.38  3.000
 1BV  N7   S4   O5   109.33  3.000
 1BV  O6   S4   C3   108.80  3.000
 1BV  N7   S4   C3   104.75  3.000
 1BV  O5   S4   C3   110.19  3.000
 1BV  H5   N7   C8   118.99  3.000
 1BV  H5   N7   S4   115.27  3.000
 1BV  C8   N7   S4   125.74  3.000
 1BV  C10  C8   O9   123.56  3.000
 1BV  C10  C8   N7   113.84  3.000
 1BV  O9   C8   N7   122.58  3.000
 1BV  N15  C10  C12  114.83  3.000
 1BV  N15  C10  C11  117.63  3.000
 1BV  C12  C10  C11   58.59  3.000
 1BV  N15  C10  C8   116.68  3.000
 1BV  C11  C10  C8   116.32  3.000
 1BV  C12  C10  C8   120.22  3.000
 1BV  H7   C11  H6   114.66  3.000
 1BV  H7   C11  C12  118.55  3.000
 1BV  H6   C11  C12  119.28  3.000
 1BV  H7   C11  C10  116.07  3.000
 1BV  H6   C11  C10  116.81  3.000
 1BV  C12  C11  C10   60.82  3.000
 1BV  H8   C12  C13  113.08  3.000
 1BV  H8   C12  C11  112.68  3.000
 1BV  C13  C12  C11  125.43  3.000
 1BV  H8   C12  C10  108.37  3.000
 1BV  C11  C12  C10   60.59  3.000
 1BV  C13  C12  C10  126.61  3.000
 1BV  H10  C13  H9   107.10  3.000
 1BV  H10  C13  C14  109.14  3.000
 1BV  H9   C13  C14  109.26  3.000
 1BV  H10  C13  C12  109.47  3.000
 1BV  H9   C13  C12  111.07  3.000
 1BV  C14  C13  C12  110.71  3.000
 1BV  H12  C14  H11  106.27  3.000
 1BV  H12  C14  C30  109.98  3.000
 1BV  H11  C14  C30  109.31  3.000
 1BV  H12  C14  C13  109.34  3.000
 1BV  H11  C14  C13  108.33  3.000
 1BV  C30  C14  C13  113.36  3.000
 1BV  H13  N15  C16  118.97  3.000
 1BV  H13  N15  C10  118.39  3.000
 1BV  C16  N15  C10  118.69  3.000
 1BV  C18  C16  O17  121.03  3.000
 1BV  C18  C16  N15  116.75  3.000
 1BV  O17  C16  N15  122.22  3.000
 1BV  H14  C18  N22  110.60  3.000
 1BV  H14  C18  C19  110.91  3.000
 1BV  N22  C18  C19  103.42  3.000
 1BV  H14  C18  C16  110.96  3.000
 1BV  C19  C18  C16  112.77  3.000
 1BV  N22  C18  C16  107.90  3.000
 1BV  H16  C19  H15  107.89  3.000
 1BV  H16  C19  C20  113.19  3.000
 1BV  H15  C19  C20  108.04  3.000
 1BV  H16  C19  C18  112.53  3.000
 1BV  H15  C19  C18  111.14  3.000
 1BV  C20  C19  C18  103.98  3.000
 1BV  H17  C20  O41  111.28  3.000
 1BV  H17  C20  C21  113.37  3.000
 1BV  O41  C20  C21  110.09  3.000
 1BV  H17  C20  C19  112.32  3.000
 1BV  O41  C20  C19  107.07  3.000
 1BV  C21  C20  C19  102.20  3.000
 1BV  H19  C21  H18  108.20  3.000
 1BV  H19  C21  N22  112.41  3.000
 1BV  H18  C21  N22  111.67  3.000
 1BV  H19  C21  C20  113.00  3.000
 1BV  H18  C21  C20  109.87  3.000
 1BV  N22  C21  C20  101.63  3.000
 1BV  C23  N22  C21  128.35  3.000
 1BV  C21  N22  C18  112.14  3.000
 1BV  C23  N22  C18  119.49  3.000
 1BV  C25  C23  O24  121.05  3.000
 1BV  O24  C23  N22  121.35  3.000
 1BV  C25  C23  N22  117.59  3.000
 1BV  H20  C25  N31  107.92  3.000
 1BV  H20  C25  C26  108.57  3.000
 1BV  N31  C25  C26  113.86  3.000
 1BV  H20  C25  C23  110.03  3.000
 1BV  N31  C25  C23  107.05  3.000
 1BV  C26  C25  C23  109.37  3.000
 1BV  H21  C26  C27  120.68  3.000
 1BV  H21  C26  C25  117.35  3.000
 1BV  C27  C26  C25  121.83  3.000
 1BV  H22  C27  C28  115.56  3.000
 1BV  H22  C27  C26  118.79  3.000
 1BV  C28  C27  C26  125.50  3.000
 1BV  H24  C28  H23  105.93  3.000
 1BV  H24  C28  C29  109.65  3.000
 1BV  H23  C28  C29  108.72  3.000
 1BV  H24  C28  C27  110.49  3.000
 1BV  H23  C28  C27  109.48  3.000
 1BV  C29  C28  C27  112.36  3.000
 1BV  H25  C29  C30  119.65  3.000
 1BV  H25  C29  C28  116.10  3.000
 1BV  C30  C29  C28  124.23  3.000
 1BV  H26  C30  C29  117.51  3.000
 1BV  H26  C30  C14  116.56  3.000
 1BV  C29  C30  C14  125.93  3.000
 1BV  H27  N31  C32  117.56  3.000
 1BV  H27  N31  C25  118.05  3.000
 1BV  C32  N31  C25  124.27  3.000
 1BV  C34  C32  O33  121.37  3.000
 1BV  C34  C32  N31  114.65  3.000
 1BV  O33  C32  N31  123.97  3.000
 1BV  C38  C34  N35  111.25  3.000
 1BV  N35  C34  C32  121.76  3.000
 1BV  C38  C34  C32  126.95  3.000
 1BV  N36  N35  C34  105.48  3.000
 1BV  C39  N36  C37  127.30  3.000
 1BV  C39  N36  N35  120.19  3.000
 1BV  C37  N36  N35  112.44  3.000
 1BV  H28  C37  C38  131.43  3.000
 1BV  H28  C37  N36  121.71  3.000
 1BV  C38  C37  N36  106.85  3.000
 1BV  H29  C38  C37  127.96  3.000
 1BV  H29  C38  C34  128.05  3.000
 1BV  C37  C38  C34  103.97  3.000
 1BV  H32  C39  H31  109.15  3.000
 1BV  H32  C39  H30  109.30  3.000
 1BV  H31  C39  H30  109.11  3.000
 1BV  H32  C39  N36  109.33  3.000
 1BV  H31  C39  N36  109.25  3.000
 1BV  H30  C39  N36  110.68  3.000
 1BV  H35  C40  H34  108.89  3.000
 1BV  H35  C40  H33  107.75  3.000
 1BV  H34  C40  H33  107.47  3.000
 1BV  H35  C40  C3   111.84  3.000
 1BV  H34  C40  C3   111.69  3.000
 1BV  H33  C40  C3   109.04  3.000
 1BV  C42  O41  C20  120.30  3.000
 1BV  C47  C42  C43  119.58  3.000
 1BV  C47  C42  O41  115.28  3.000
 1BV  C43  C42  O41  125.12  3.000
 1BV  H36  C43  C44  119.16  3.000
 1BV  H36  C43  C42  123.37  3.000
 1BV  C44  C43  C42  117.43  3.000
 1BV  O52  C44  N45  120.57  3.000
 1BV  O52  C44  C43  114.46  3.000
 1BV  N45  C44  C43  124.96  3.000
 1BV  C46  N45  C44  118.68  3.000
 1BV  C51  C46  C47  119.85  3.000
 1BV  C51  C46  N45  118.38  3.000
 1BV  C47  C46  N45  121.77  3.000
 1BV  C48  C47  C46  119.60  3.000
 1BV  C46  C47  C42  117.53  3.000
 1BV  C48  C47  C42  122.87  3.000
 1BV  H37  C48  C49  119.03  3.000
 1BV  H37  C48  C47  120.36  3.000
 1BV  C49  C48  C47  120.61  3.000
 1BV  H38  C49  C50  121.19  3.000
 1BV  H38  C49  C48  118.99  3.000
 1BV  C50  C49  C48  119.82  3.000
 1BV  O56  C50  C51  115.79  3.000
 1BV  O56  C50  C49  122.81  3.000
 1BV  C51  C50  C49  121.40  3.000
 1BV  C58  C51  C50  119.97  3.000
 1BV  C58  C51  C46  121.31  3.000
 1BV  C50  C51  C46  118.72  3.000
 1BV  C53  O52  C44  119.74  3.000
 1BV  H39  C53  C55  109.54  3.000
 1BV  H39  C53  C54  109.22  3.000
 1BV  C55  C53  C54  112.32  3.000
 1BV  H39  C53  O52  108.72  3.000
 1BV  C54  C53  O52  110.95  3.000
 1BV  C55  C53  O52  105.99  3.000
 1BV  H42  C54  H41  108.88  3.000
 1BV  H42  C54  H40  107.92  3.000
 1BV  H41  C54  H40  107.77  3.000
 1BV  H42  C54  C53  111.11  3.000
 1BV  H41  C54  C53  111.30  3.000
 1BV  H40  C54  C53  109.74  3.000
 1BV  H45  C55  H44  107.79  3.000
 1BV  H45  C55  H43  108.53  3.000
 1BV  H44  C55  H43  107.81  3.000
 1BV  H45  C55  C53  111.44  3.000
 1BV  H44  C55  C53  109.71  3.000
 1BV  H43  C55  C53  111.43  3.000
 1BV  C57  O56  C50  119.20  3.000
 1BV  H48  C57  H47  108.64  3.000
 1BV  H48  C57  H46  108.72  3.000
 1BV  H47  C57  H46  108.75  3.000
 1BV  H48  C57  O56  106.44  3.000
 1BV  H47  C57  O56  112.10  3.000
 1BV  H46  C57  O56  112.06  3.000
 1BV  H51  C58  H50  107.92  3.000
 1BV  H51  C58  H49  108.10  3.000
 1BV  H50  C58  H49  106.60  3.000
 1BV  H51  C58  C51  110.68  3.000
 1BV  H50  C58  C51  111.56  3.000
 1BV  H49  C58  C51  111.78  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
 1BV  CONST_01  N36  C37  C38  C34     0.00   0.0  0
 1BV  CONST_02  C37  N36  N35  C34     0.00   0.0  0
 1BV  CONST_03  C37  C38  C34  N35     0.00   0.0  0
 1BV  CONST_04  C38  C37  N36  N35     0.00   0.0  0
 1BV  CONST_05  C38  C34  N35  N36     0.00   0.0  0
 1BV  CONST_06  N45  C44  C43  C42     0.00   0.0  0
 1BV  CONST_07  C49  C48  C47  C42   180.00   0.0  0
 1BV  CONST_08  N45  C46  C47  C42     0.00   0.0  0
 1BV  CONST_09  C51  C46  C47  C42   180.00   0.0  0
 1BV  CONST_10  C48  C47  C42  C43   180.00   0.0  0
 1BV  CONST_11  C46  C47  C42  C43     0.00   0.0  0
 1BV  CONST_12  C46  N45  C44  C43     0.00   0.0  0
 1BV  CONST_13  C47  C42  C43  C44     0.00   0.0  0
 1BV  CONST_14  C47  C46  N45  C44     0.00   0.0  0
 1BV  CONST_15  C51  C46  N45  C44   180.00   0.0  0
 1BV  CONST_16  C48  C47  C46  N45   180.00   0.0  0
 1BV  CONST_17  C50  C51  C46  N45   180.00   0.0  0
 1BV  CONST_18  C49  C48  C47  C46     0.00   0.0  0
 1BV  CONST_19  C49  C50  C51  C46     0.00   0.0  0
 1BV  CONST_20  C50  C49  C48  C47     0.00   0.0  0
 1BV  CONST_21  C50  C51  C46  C47     0.00   0.0  0
 1BV  CONST_22  C51  C46  C47  C48     0.00   0.0  0
 1BV  CONST_23  C51  C50  C49  C48     0.00   0.0  0
 1BV  CONST_25  C25  C23  N22  C18   180.00   0.0  0
 1BV  CONST_26  C25  C23  N22  C21     0.00   0.0  0
 1BV  CONST_27  C37  C38  C34  C32   180.00   0.0  0
 1BV  CONST_28  N36  N35  C34  C32   180.00   0.0  0
 1BV  CONST_29  C39  N36  N35  C34   180.00   0.0  0
 1BV  CONST_30  C39  N36  C37  C38   180.00   0.0  0
 1BV  CONST_31  C44  C43  C42  O41   180.00   0.0  0
 1BV  CONST_32  C48  C47  C42  O41     0.00   0.0  0
 1BV  CONST_33  C46  C47  C42  O41   180.00   0.0  0
 1BV  CONST_34  O52  C44  C43  C42   180.00   0.0  0
 1BV  CONST_35  C58  C51  C46  N45     0.00   0.0  0
 1BV  CONST_36  O52  C44  N45  C46   180.00   0.0  0
 1BV  CONST_37  O56  C50  C51  C46   180.00   0.0  0
 1BV  CONST_38  C58  C51  C46  C47   180.00   0.0  0
 1BV  CONST_39  O56  C50  C49  C48   180.00   0.0  0
 1BV  CONST_40  C58  C51  C50  C49   180.00   0.0  0
 1BV  CONST_42  O24  C23  N22  C18     0.00   0.0  0
 1BV  CONST_43  O24  C23  N22  C21   180.00   0.0  0
 1BV  CONST_44  H28  C37  C38  C34   180.00   0.0  0
 1BV  CONST_45  H29  C38  C34  N35   180.00   0.0  0
 1BV  CONST_46  H37  C48  C47  C42     0.00   0.0  0
 1BV  CONST_47  H36  C43  C44  N45   180.00   0.0  0
 1BV  CONST_48  H38  C49  C48  C47   180.00   0.0  0
 1BV  CONST_49  H13  N15  C16  C18     0.00   0.0  0
 1BV  CONST_50  C34  C32  N31  C25   180.00   0.0  0
 1BV  CONST_51  C10  C8   N7   S4    180.00   0.0  0
 1BV  CONST_52  O33  C32  N31  C25     0.00   0.0  0
 1BV  CONST_53  H5   N7   C8   C10     0.00   0.0  0
 1BV  CONST_54  H27  N31  C32  C34     0.00   0.0  0
 1BV  CONST_55  O9   C8   N7   S4      0.00   0.0  0
 1BV  Var_01    C28  C29  C30  C14  -178.53   0.0  0
 1BV  Var_02    C14  C13  C12  C10   178.58  30.0  1
 1BV  Var_03    C13  C12  C11  C10  -116.04  30.0  3
 1BV  Var_04    N15  C10  C12  C11   108.43  30.0  1
 1BV  Var_05    C16  N15  C10  C11   128.37  30.0  1
 1BV  Var_06    C30  C14  C13  C12   -64.74  30.0  1
 1BV  Var_07    C29  C30  C14  C13  -130.45  30.0  1
 1BV  Var_08    C20  C21  N22  C18    27.55  30.0  3
 1BV  Var_09    C29  C28  C27  C26   101.62  30.0  1
 1BV  Var_10    C30  C29  C28  C27   -32.56  30.0  1
 1BV  Var_11    C40  C3   C2   C1    109.64  30.0  1
 1BV  Var_12    C43  C42  O41  C20    10.83  30.0  2
 1BV  Var_13    H26  C30  C29  C28     0.72   0.0  0
 1BV  Var_14    H21  C26  C27  C28     3.27   0.0  0
 1BV  Var_15    O5   S4   C3   C1    -41.78  30.0  2
 1BV  Var_16    C12  C10  C8   N7   -154.11  30.0  1
 1BV  Var_17    C38  C34  C32  N31  -176.78  30.0  2
 1BV  Var_18    H33  C40  C3   C1     35.20  30.0  3
 1BV  Var_19    H30  C39  N36  N35    78.13  30.0  2
 1BV  Var_20    H49  C58  C51  C46   117.73  30.0  2
 1BV  Var_21    C8   N7   S4   C3     73.42  30.0  1
 1BV  Var_22    C55  C53  O52  C44  -156.29  30.0  3
 1BV  Var_23    H46  C57  O56  C50   -61.39  30.0  3
 1BV  Var_24    H43  C55  C53  O52    59.25  30.0  3
 1BV  Var_25    H40  C54  C53  O52   177.65  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
 1BV  chir_04  C18  N22  C16  C19  positiv
 1BV  chir_05  C20  O41  C21  C19  negativ
 1BV  chir_06  C25  N31  C26  C23  negativ
 1BV  chir_07  C3   S4   C1   C2   both
 1BV  chir_08  C10  C11  C8   C12  both
 1BV  chir_09  C12  C13  C10  C11  both

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
 1BV  plan-1  C14  0.020
 1BV  plan-1  C28  0.020
 1BV  plan-1  C29  0.020
 1BV  plan-1  C30  0.020
 1BV  plan-1  H25  0.020
 1BV  plan-1  H26  0.020
 1BV  plan-2  C25  0.020
 1BV  plan-2  C26  0.020
 1BV  plan-2  C27  0.020
 1BV  plan-2  C28  0.020
 1BV  plan-2  H21  0.020
 1BV  plan-2  H22  0.020
 1BV  plan-3  S4   0.020
 1BV  plan-3  N7   0.020
 1BV  plan-3  C8   0.020
 1BV  plan-3  O9   0.020
 1BV  plan-3  C10  0.020
 1BV  plan-3  H5   0.020
 1BV  plan-4  C32  0.020
 1BV  plan-4  C34  0.020
 1BV  plan-4  N35  0.020
 1BV  plan-4  N36  0.020
 1BV  plan-4  C37  0.020
 1BV  plan-4  C38  0.020
 1BV  plan-4  C39  0.020
 1BV  plan-4  H28  0.020
 1BV  plan-4  H29  0.020
 1BV  plan-5  O41  0.020
 1BV  plan-5  C42  0.020
 1BV  plan-5  C43  0.020
 1BV  plan-5  C44  0.020
 1BV  plan-5  N45  0.020
 1BV  plan-5  C46  0.020
 1BV  plan-5  C47  0.020
 1BV  plan-5  C48  0.020
 1BV  plan-5  C49  0.020
 1BV  plan-5  C50  0.020
 1BV  plan-5  C51  0.020
 1BV  plan-5  O52  0.020
 1BV  plan-5  O56  0.020
 1BV  plan-5  C58  0.020
 1BV  plan-5  H36  0.020
 1BV  plan-5  H37  0.020
 1BV  plan-5  H38  0.020
 1BV  plan-6  C25  0.020
 1BV  plan-6  N31  0.020
 1BV  plan-6  C32  0.020
 1BV  plan-6  O33  0.020
 1BV  plan-6  C34  0.020
 1BV  plan-6  H27  0.020
 1BV  plan-7  C10  0.020
 1BV  plan-7  N15  0.020
 1BV  plan-7  C16  0.020
 1BV  plan-7  O17  0.020
 1BV  plan-7  C18  0.020
 1BV  plan-7  H13  0.020
 1BV  plan-8  C18  0.020
 1BV  plan-8  C21  0.020
 1BV  plan-8  N22  0.020
 1BV  plan-8  C23  0.020
 1BV  plan-8  O24  0.020
 1BV  plan-8  C25  0.020

