# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:27:26 2022
#   Inital geometry file: a 257 line input string
#   Ligand name: N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)[C@H](C)CO
#
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
 3BV  3BV  "N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide"  peptide  113  52  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_3BV
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
 3BV  C8   C  C     0   0.534   5.0399  -1.7127  -0.0919
 3BV  O9   O  O     0  -0.484   4.3930  -2.5056   0.5731
 3BV  C7   C  CH2   0  -0.400   6.3099  -2.1041  -0.8294
 3BV  N4   N  NT    0  -0.419   7.1130  -3.0078  -0.0488
 3BV  O1   O  O2    0  -0.485   9.5061  -3.9814   1.1204
 3BV  C5   C  CH2   0  -0.309   7.7154  -2.3523   1.0979
 3BV  C3   C  CH2   0  -0.303   8.1348  -3.6568  -0.8499
 3BV  C6   C  CH2   0  -0.187   8.5177  -3.3532   1.9060
 3BV  C2   C  CH2   0  -0.190   8.9265  -4.6255   0.0074
 3BV  N10  N  NH1   0  -0.637   4.6700  -0.4300  -0.2383
 3BV  C11  C  CH1   0  -0.193   3.4317   0.0615   0.3021
 3BV  C20  C  C     0   0.562   2.2395  -0.6017  -0.3893
 3BV  O21  O  O     0  -0.482   2.2728  -0.9165  -1.5658
 3BV  C12  C  CH2   0  -0.455   3.3361   1.5761   0.1188
 3BV  C13  C  CH2   0  -0.513   4.3910   2.3453   0.9171
 3BV  C14  C  CR6   0   0.131   4.2115   3.8285   0.7528
 3BV  C19  C  CR16  0  -0.305   4.8006   4.5006  -0.3160
 3BV  C15  C  CR16  0  -0.300   3.4037   4.5502   1.6281
 3BV  C18  C  CR16  0  -0.245   4.5866   5.8591  -0.5084
 3BV  C16  C  CR16  0  -0.238   3.1868   5.9088   1.4409
 3BV  C17  C  CR16  0  -0.273   3.7759   6.5677   0.3695
 3BV  N22  N  NH1   0  -0.631   1.1632  -0.7430   0.4023
 3BV  C23  C  CH1   0  -0.215  -0.1205  -1.2242  -0.0493
 3BV  C28  C  C     0   0.576  -1.1631  -0.1480   0.2351
 3BV  O29  O  O     0  -0.481  -1.3133   0.2923   1.3636
 3BV  C24  C  CH2   0  -0.397  -0.5046  -2.5200   0.6698
 3BV  C25  C  CH1   0  -0.270  -1.8789  -3.0809   0.3033
 3BV  C26  C  CH3   0  -0.654  -1.9910  -3.4286  -1.1772
 3BV  C27  C  CH3   0  -0.653  -2.1811  -4.3020   1.1652
 3BV  N30  N  NH1   0  -0.628  -1.8932   0.2359  -0.8236
 3BV  C31  C  CH1   0  -0.227  -2.9646   1.2050  -0.7609
 3BV  C39  C  C     0   0.594  -4.2705   0.4395  -0.9834
 3BV  O40  O  O     0  -0.481  -4.6351   0.1395  -2.1092
 3BV  C32  C  CH2   0  -0.536  -2.7679   2.3135  -1.7972
 3BV  C33  C  CR6   0   0.151  -1.4549   3.0168  -1.5991
 3BV  C34  C  CR16  0  -0.305  -1.3249   4.0325  -0.6549
 3BV  C38  C  CR16  0  -0.309  -0.3285   2.6329  -2.3218
 3BV  C35  C  CR16  0  -0.247  -0.1001   4.6498  -0.4391
 3BV  C37  C  CR16  0  -0.238   0.8972   3.2491  -2.1107
 3BV  C36  C  CR16  0  -0.249   1.0164   4.2595  -1.1669
 3BV  N41  N  NH1   0  -0.649  -4.9112   0.0862   0.1417
 3BV  C42  C  CH1   0  -0.126  -6.0574  -0.8066   0.1980
 3BV  C43  C  CH2   0  -0.408  -5.7463  -1.9406   1.1790
 3BV  C44  C  CH1   0  -0.253  -6.8115  -3.0305   1.3055
 3BV  C45  C  CH3   0  -0.662  -7.1815  -3.6371  -0.0443
 3BV  C46  C  CH3   0  -0.653  -6.3233  -4.1103   2.2666
 3BV  C47  C  CH1   0   0.069  -7.3382  -0.0359   0.5636
 3BV  C51  C  CH1   0  -0.318  -7.7891   0.9989  -0.4801
 3BV  C58  C  CH3   0  -0.649  -9.0173   1.7601   0.0193
 3BV  C59  C  CH2   0  -0.145  -8.0894   0.3185  -1.8127
 3BV  O60  O  OH1   0  -0.673  -8.5531   1.2821  -2.7347
 3BV  O48  O  OH1   0  -0.666  -7.2042   0.5333   1.8490
 3BV  H5   H  HCH2  0   0.281   6.0000  -2.6107  -1.7493
 3BV  H6   H  HCH2  0   0.225   6.8656  -1.2053  -1.1448
 3BV  H1   H  HCH2  0   0.202   8.3666  -1.5153   0.7914
 3BV  H2   H  HCH2  0   0.247   6.9374  -1.9339   1.7409
 3BV  H16  H  HCH2  0   0.245   7.6602  -4.2127  -1.6625
 3BV  H17  H  HCH2  0   0.200   8.8224  -2.9281  -1.3125
 3BV  H3   H  HCH2  0   0.202   7.8364  -4.1006   2.3369
 3BV  H4   H  HCH2  0   0.238   9.0253  -2.8475   2.7285
 3BV  H18  H  HCH2  0   0.238   9.7374  -5.0636  -0.5763
 3BV  H19  H  HCH2  0   0.201   8.2675  -5.4418   0.3363
 3BV  H21  H  HNH1  0   0.404   5.1980   0.1672  -0.8546
 3BV  H22  H  HCH1  0   0.273   3.3962  -0.1632   1.3737
 3BV  H23  H  HCH2  0   0.249   3.4171   1.8212  -0.9446
 3BV  H24  H  HCH2  0   0.268   2.3415   1.9046   0.4275
 3BV  H7   H  HCH2  0   0.251   4.3119   2.0701   1.9721
 3BV  H8   H  HCH2  0   0.249   5.3941   2.0569   0.5935
 3BV  H25  H  HCR6  0   0.245   5.4325   3.9538  -1.0073
 3BV  H9   H  HCR6  0   0.244   2.9379   4.0439   2.4655
 3BV  H26  H  HCR6  0   0.253   5.0526   6.3647  -1.3446
 3BV  H27  H  HCR6  0   0.252   2.5561   6.4536   2.1319
 3BV  H10  H  HCR6  0   0.254   3.6059   7.6262   0.2203
 3BV  H28  H  HNH1  0   0.401   1.2407  -0.4849   1.3745
 3BV  H29  H  HCH1  0   0.275  -0.0334  -1.4078  -1.1204
 3BV  H11  H  HCH2  0   0.242   0.2644  -3.2674   0.4499
 3BV  H12  H  HCH2  0   0.234  -0.4655  -2.3409   1.7485
 3BV  H30  H  HCH1  0   0.224  -2.6379  -2.3231   0.5324
 3BV  H13  H  HCH3  0   0.232  -2.9727  -3.8494  -1.4013
 3BV  H14  H  HCH3  0   0.219  -1.8641  -2.5595  -1.8237
 3BV  H15  H  HCH3  0   0.222  -1.2390  -4.1675  -1.4635
 3BV  H31  H  HCH3  0   0.228  -2.1520  -4.0569   2.2282
 3BV  H32  H  HCH3  0   0.229  -3.1712  -4.7050   0.9431
 3BV  H33  H  HCH3  0   0.221  -1.4532  -5.0966   0.9860
 3BV  H34  H  HNH1  0   0.406  -1.6851  -0.1612  -1.7269
 3BV  H35  H  HCH1  0   0.292  -2.9456   1.6467   0.2364
 3BV  H36  H  HCH2  0   0.262  -2.8221   1.8880  -2.8013
 3BV  H37  H  HCH2  0   0.269  -3.5983   3.0169  -1.7057
 3BV  H42  H  HCR6  0   0.244  -2.1909   4.3457  -0.0826
 3BV  H38  H  HCR6  0   0.243  -0.4106   1.8444  -3.0604
 3BV  H41  H  HCR6  0   0.247  -0.0163   5.4374   0.2992
 3BV  H39  H  HCR6  0   0.245   1.7611   2.9364  -2.6839
 3BV  H40  H  HCR6  0   0.260   1.9735   4.7350  -0.9942
 3BV  H43  H  HNH1  0   0.397  -4.4944   0.3530   1.0206
 3BV  H44  H  HCH1  0   0.256  -6.1698  -1.2361  -0.7972
 3BV  H45  H  HCH2  0   0.233  -4.8117  -2.4075   0.8496
 3BV  H46  H  HCH2  0   0.230  -5.5429  -1.5218   2.1692
 3BV  H47  H  HCH1  0   0.226  -7.7162  -2.5929   1.7414
 3BV  H48  H  HCH3  0   0.222  -7.6616  -2.9150  -0.7071
 3BV  H49  H  HCH3  0   0.216  -6.2973  -4.0216  -0.5591
 3BV  H50  H  HCH3  0   0.234  -7.8788  -4.4666   0.0815
 3BV  H51  H  HCH3  0   0.227  -6.0798  -3.6925   3.2452
 3BV  H52  H  HCH3  0   0.229  -7.0824  -4.8805   2.4126
 3BV  H53  H  HCH3  0   0.217  -5.4247  -4.6020   1.8847
 3BV  H54  H  HCH1  0   0.228  -8.1456  -0.7715   0.6557
 3BV  H56  H  HCH1  0   0.225  -6.9740   1.7184  -0.6360
 3BV  H57  H  HCH3  0   0.234  -9.3174   2.5311  -0.6883
 3BV  H58  H  HCH3  0   0.212  -9.8661   1.0842   0.1537
 3BV  H59  H  HCH3  0   0.229  -8.8297   2.2509   0.9726
 3BV  H60  H  HCH2  0   0.218  -7.1926  -0.1712  -2.2016
 3BV  H61  H  HCH2  0   0.181  -8.8431  -0.4658  -1.6429
 3BV  H62  H  HOH1  0   0.453  -8.6528   0.8489  -3.5868
 3BV  H55  H  HOH1  0   0.442  -6.6418   1.3131   1.7841

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
 3BV  C6   O1   single    1.410  0.020  1.410
 3BV  C6   C5   single    1.516  0.020  1.516
 3BV  O1   C2   single    1.410  0.020  1.410
 3BV  C2   C3   single    1.517  0.020  1.517
 3BV  C5   N4   single    1.452  0.020  1.452
 3BV  N4   C3   single    1.452  0.020  1.452
 3BV  N4   C7   single    1.439  0.020  1.439
 3BV  C7   C8   single    1.520  0.020  1.520
 3BV  O9   C8   double    1.220  0.020  1.220
 3BV  C8   N10  single    1.343  0.020  1.343
 3BV  N10  C11  single    1.438  0.020  1.438
 3BV  C11  C20  single    1.530  0.020  1.530
 3BV  C11  C12  single    1.529  0.020  1.529
 3BV  C27  C25  single    1.525  0.020  1.525
 3BV  C19  C18  aromatic  1.389  0.020  1.389
 3BV  C19  C14  aromatic  1.393  0.020  1.393
 3BV  C13  C12  single    1.530  0.020  1.530
 3BV  C13  C14  single    1.503  0.020  1.503
 3BV  C26  C25  single    1.525  0.020  1.525
 3BV  C20  O21  double    1.218  0.020  1.218
 3BV  C20  N22  single    1.344  0.020  1.344
 3BV  C25  C24  single    1.529  0.020  1.529
 3BV  C18  C17  aromatic  1.389  0.020  1.389
 3BV  C14  C15  aromatic  1.393  0.020  1.393
 3BV  N22  C23  single    1.443  0.020  1.443
 3BV  C23  C24  single    1.531  0.020  1.531
 3BV  C23  C28  single    1.525  0.020  1.525
 3BV  C17  C16  aromatic  1.389  0.020  1.389
 3BV  C15  C16  aromatic  1.388  0.020  1.388
 3BV  C35  C34  aromatic  1.388  0.020  1.388
 3BV  C35  C36  aromatic  1.389  0.020  1.389
 3BV  C28  O29  double    1.221  0.020  1.221
 3BV  C28  N30  single    1.342  0.020  1.342
 3BV  C34  C33  aromatic  1.393  0.020  1.393
 3BV  N30  C31  single    1.446  0.020  1.446
 3BV  C36  C37  aromatic  1.388  0.020  1.388
 3BV  C33  C32  single    1.503  0.020  1.503
 3BV  C33  C38  aromatic  1.392  0.020  1.392
 3BV  C37  C38  aromatic  1.388  0.020  1.388
 3BV  C31  C32  single    1.530  0.020  1.530
 3BV  C31  C39  single    1.530  0.020  1.530
 3BV  O40  C39  double    1.221  0.020  1.221
 3BV  C39  N41  single    1.342  0.020  1.342
 3BV  C46  C44  single    1.526  0.020  1.526
 3BV  N41  C42  single    1.454  0.020  1.454
 3BV  O60  C59  single    1.412  0.020  1.412
 3BV  C42  C43  single    1.531  0.020  1.531
 3BV  C42  C47  single    1.539  0.020  1.539
 3BV  C58  C51  single    1.529  0.020  1.529
 3BV  C44  C43  single    1.529  0.020  1.529
 3BV  C44  C45  single    1.525  0.020  1.525
 3BV  C59  C51  single    1.526  0.020  1.526
 3BV  C51  C47  single    1.537  0.020  1.537
 3BV  C47  O48  single    1.412  0.020  1.412
 3BV  C5   H1   single    0.970  0.020  1.090
 3BV  C5   H2   single    0.970  0.020  1.090
 3BV  C6   H3   single    0.970  0.020  1.090
 3BV  C6   H4   single    0.970  0.020  1.090
 3BV  C7   H5   single    0.970  0.020  1.090
 3BV  C7   H6   single    0.970  0.020  1.090
 3BV  C13  H7   single    0.970  0.020  1.090
 3BV  C13  H8   single    0.970  0.020  1.090
 3BV  C15  H9   single    0.930  0.020  1.080
 3BV  C17  H10  single    0.930  0.020  1.080
 3BV  C24  H11  single    0.970  0.020  1.090
 3BV  C24  H12  single    0.970  0.020  1.090
 3BV  C26  H13  single    0.970  0.020  1.090
 3BV  C26  H14  single    0.970  0.020  1.090
 3BV  C26  H15  single    0.970  0.020  1.090
 3BV  C3   H16  single    0.970  0.020  1.090
 3BV  C3   H17  single    0.970  0.020  1.090
 3BV  C2   H18  single    0.970  0.020  1.090
 3BV  C2   H19  single    0.970  0.020  1.090
 3BV  N10  H21  single    0.860  0.020  1.020
 3BV  C11  H22  single    0.970  0.020  1.090
 3BV  C12  H23  single    0.970  0.020  1.090
 3BV  C12  H24  single    0.970  0.020  1.090
 3BV  C19  H25  single    0.930  0.020  1.080
 3BV  C18  H26  single    0.930  0.020  1.080
 3BV  C16  H27  single    0.930  0.020  1.080
 3BV  N22  H28  single    0.860  0.020  1.020
 3BV  C23  H29  single    0.970  0.020  1.090
 3BV  C25  H30  single    0.970  0.020  1.090
 3BV  C27  H31  single    0.970  0.020  1.090
 3BV  C27  H32  single    0.970  0.020  1.090
 3BV  C27  H33  single    0.970  0.020  1.090
 3BV  N30  H34  single    0.860  0.020  1.020
 3BV  C31  H35  single    0.970  0.020  1.090
 3BV  C32  H36  single    0.970  0.020  1.090
 3BV  C32  H37  single    0.970  0.020  1.090
 3BV  C38  H38  single    0.930  0.020  1.080
 3BV  C37  H39  single    0.930  0.020  1.080
 3BV  C36  H40  single    0.930  0.020  1.080
 3BV  C35  H41  single    0.930  0.020  1.080
 3BV  C34  H42  single    0.930  0.020  1.080
 3BV  N41  H43  single    0.860  0.020  1.020
 3BV  C42  H44  single    0.970  0.020  1.090
 3BV  C43  H45  single    0.970  0.020  1.090
 3BV  C43  H46  single    0.970  0.020  1.090
 3BV  C44  H47  single    0.970  0.020  1.090
 3BV  C45  H48  single    0.970  0.020  1.090
 3BV  C45  H49  single    0.970  0.020  1.090
 3BV  C45  H50  single    0.970  0.020  1.090
 3BV  C46  H51  single    0.970  0.020  1.090
 3BV  C46  H52  single    0.970  0.020  1.090
 3BV  C46  H53  single    0.970  0.020  1.090
 3BV  C47  H54  single    0.970  0.020  1.090
 3BV  O48  H55  single    0.850  0.020  0.980
 3BV  C51  H56  single    0.970  0.020  1.090
 3BV  C58  H57  single    0.970  0.020  1.090
 3BV  C58  H58  single    0.970  0.020  1.090
 3BV  C58  H59  single    0.970  0.020  1.090
 3BV  C59  H60  single    0.970  0.020  1.090
 3BV  C59  H61  single    0.970  0.020  1.090
 3BV  O60  H62  single    0.850  0.020  0.980

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
 3BV  N10  C8   C7   115.04  3.000
 3BV  N10  C8   O9   122.28  3.000
 3BV  C7   C8   O9   122.68  3.000
 3BV  H6   C7   H5   106.23  3.000
 3BV  H6   C7   N4   112.70  3.000
 3BV  H5   C7   N4   108.85  3.000
 3BV  H6   C7   C8   110.48  3.000
 3BV  H5   C7   C8   106.87  3.000
 3BV  N4   C7   C8   111.40  3.000
 3BV  C3   N4   C5   110.22  3.000
 3BV  C3   N4   C7   111.97  3.000
 3BV  C5   N4   C7   112.12  3.000
 3BV  C2   O1   C6   110.79  3.000
 3BV  H2   C5   H1   107.04  3.000
 3BV  H2   C5   C6   108.42  3.000
 3BV  H1   C5   C6   109.66  3.000
 3BV  H2   C5   N4   110.02  3.000
 3BV  H1   C5   N4   111.58  3.000
 3BV  C6   C5   N4   110.03  3.000
 3BV  H17  C3   H16  107.15  3.000
 3BV  H17  C3   C2   109.48  3.000
 3BV  H16  C3   C2   108.79  3.000
 3BV  H17  C3   N4   112.01  3.000
 3BV  H16  C3   N4   109.39  3.000
 3BV  C2   C3   N4   109.94  3.000
 3BV  H4   C6   H3   107.95  3.000
 3BV  H4   C6   C5   110.00  3.000
 3BV  H3   C6   C5   109.26  3.000
 3BV  H4   C6   O1   107.48  3.000
 3BV  H3   C6   O1   110.48  3.000
 3BV  C5   C6   O1   111.59  3.000
 3BV  H19  C2   H18  107.91  3.000
 3BV  H19  C2   C3   109.29  3.000
 3BV  H18  C2   C3   110.00  3.000
 3BV  H19  C2   O1   110.44  3.000
 3BV  H18  C2   O1   107.47  3.000
 3BV  C3   C2   O1   111.65  3.000
 3BV  H21  N10  C11  118.59  3.000
 3BV  H21  N10  C8   119.24  3.000
 3BV  C11  N10  C8   121.52  3.000
 3BV  H22  C11  C12  108.58  3.000
 3BV  H22  C11  C20  109.15  3.000
 3BV  C12  C11  C20  109.06  3.000
 3BV  H22  C11  N10  108.99  3.000
 3BV  C12  C11  N10  110.34  3.000
 3BV  C20  C11  N10  110.68  3.000
 3BV  N22  C20  O21  124.32  3.000
 3BV  N22  C20  C11  113.81  3.000
 3BV  O21  C20  C11  121.82  3.000
 3BV  H24  C12  H23  105.95  3.000
 3BV  H24  C12  C13  109.22  3.000
 3BV  H23  C12  C13  110.08  3.000
 3BV  H24  C12  C11  108.73  3.000
 3BV  H23  C12  C11  109.50  3.000
 3BV  C13  C12  C11  113.10  3.000
 3BV  H8   C13  H7   106.61  3.000
 3BV  H8   C13  C14  109.74  3.000
 3BV  H7   C13  C14  110.19  3.000
 3BV  H8   C13  C12  110.23  3.000
 3BV  H7   C13  C12  109.09  3.000
 3BV  C14  C13  C12  110.89  3.000
 3BV  C15  C14  C19  118.51  3.000
 3BV  C15  C14  C13  120.80  3.000
 3BV  C19  C14  C13  120.62  3.000
 3BV  H25  C19  C18  119.65  3.000
 3BV  H25  C19  C14  119.48  3.000
 3BV  C18  C19  C14  120.87  3.000
 3BV  H9   C15  C16  119.62  3.000
 3BV  H9   C15  C14  119.52  3.000
 3BV  C16  C15  C14  120.86  3.000
 3BV  H26  C18  C17  120.07  3.000
 3BV  H26  C18  C19  119.84  3.000
 3BV  C17  C18  C19  120.09  3.000
 3BV  H27  C16  C17  120.05  3.000
 3BV  H27  C16  C15  119.83  3.000
 3BV  C17  C16  C15  120.13  3.000
 3BV  H10  C17  C16  120.24  3.000
 3BV  H10  C17  C18  120.22  3.000
 3BV  C16  C17  C18  119.54  3.000
 3BV  H28  N22  C23  117.07  3.000
 3BV  H28  N22  C20  118.65  3.000
 3BV  C23  N22  C20  124.27  3.000
 3BV  H29  C23  C24  109.82  3.000
 3BV  H29  C23  C28  110.90  3.000
 3BV  C24  C23  C28  109.77  3.000
 3BV  H29  C23  N22  107.01  3.000
 3BV  C28  C23  N22  108.32  3.000
 3BV  C24  C23  N22  110.99  3.000
 3BV  N30  C28  O29  124.00  3.000
 3BV  N30  C28  C23  115.25  3.000
 3BV  O29  C28  C23  120.73  3.000
 3BV  H12  C24  H11  106.54  3.000
 3BV  H12  C24  C25  109.18  3.000
 3BV  H11  C24  C25  109.44  3.000
 3BV  H12  C24  C23  108.40  3.000
 3BV  H11  C24  C23  107.90  3.000
 3BV  C25  C24  C23  115.05  3.000
 3BV  H30  C25  C27  107.35  3.000
 3BV  H30  C25  C26  108.03  3.000
 3BV  C27  C25  C26  110.58  3.000
 3BV  H30  C25  C24  108.57  3.000
 3BV  C26  C25  C24  112.49  3.000
 3BV  C27  C25  C24  109.66  3.000
 3BV  H15  C26  H14  107.67  3.000
 3BV  H15  C26  H13  107.74  3.000
 3BV  H14  C26  H13  106.87  3.000
 3BV  H15  C26  C25  110.98  3.000
 3BV  H14  C26  C25  112.66  3.000
 3BV  H13  C26  C25  110.70  3.000
 3BV  H33  C27  H32  107.60  3.000
 3BV  H33  C27  H31  107.78  3.000
 3BV  H32  C27  H31  107.77  3.000
 3BV  H33  C27  C25  110.96  3.000
 3BV  H32  C27  C25  111.12  3.000
 3BV  H31  C27  C25  111.43  3.000
 3BV  H34  N30  C31  117.11  3.000
 3BV  H34  N30  C28  118.80  3.000
 3BV  C31  N30  C28  124.09  3.000
 3BV  H35  C31  C32  108.88  3.000
 3BV  H35  C31  C39  110.51  3.000
 3BV  C32  C31  C39  111.94  3.000
 3BV  H35  C31  N30  107.34  3.000
 3BV  C39  C31  N30  106.90  3.000
 3BV  C32  C31  N30  111.15  3.000
 3BV  N41  C39  O40  124.46  3.000
 3BV  N41  C39  C31  114.66  3.000
 3BV  O40  C39  C31  120.80  3.000
 3BV  H37  C32  H36  106.87  3.000
 3BV  H37  C32  C33  110.60  3.000
 3BV  H36  C32  C33  110.31  3.000
 3BV  H37  C32  C31  108.19  3.000
 3BV  H36  C32  C31  109.52  3.000
 3BV  C33  C32  C31  111.23  3.000
 3BV  C38  C33  C34  118.51  3.000
 3BV  C38  C33  C32  120.63  3.000
 3BV  C34  C33  C32  120.82  3.000
 3BV  H42  C34  C35  119.61  3.000
 3BV  H42  C34  C33  119.60  3.000
 3BV  C35  C34  C33  120.80  3.000
 3BV  H38  C38  C37  119.58  3.000
 3BV  H38  C38  C33  119.55  3.000
 3BV  C37  C38  C33  120.87  3.000
 3BV  H41  C35  C36  119.97  3.000
 3BV  H41  C35  C34  119.85  3.000
 3BV  C36  C35  C34  120.18  3.000
 3BV  H39  C37  C36  120.12  3.000
 3BV  H39  C37  C38  119.72  3.000
 3BV  C36  C37  C38  120.17  3.000
 3BV  H40  C36  C37  120.28  3.000
 3BV  H40  C36  C35  120.24  3.000
 3BV  C37  C36  C35  119.47  3.000
 3BV  H43  N41  C42  117.03  3.000
 3BV  H43  N41  C39  117.63  3.000
 3BV  C42  N41  C39  124.78  3.000
 3BV  H44  C42  C47  109.18  3.000
 3BV  H44  C42  C43  108.30  3.000
 3BV  C47  C42  C43  112.82  3.000
 3BV  H44  C42  N41  106.74  3.000
 3BV  C47  C42  N41  110.97  3.000
 3BV  C43  C42  N41  108.62  3.000
 3BV  H46  C43  H45  106.06  3.000
 3BV  H46  C43  C44  109.11  3.000
 3BV  H45  C43  C44  108.39  3.000
 3BV  H46  C43  C42  109.51  3.000
 3BV  H45  C43  C42  107.24  3.000
 3BV  C44  C43  C42  116.06  3.000
 3BV  H47  C44  C46  107.24  3.000
 3BV  H47  C44  C45  108.10  3.000
 3BV  C46  C44  C45  110.70  3.000
 3BV  H47  C44  C43  108.88  3.000
 3BV  C45  C44  C43  112.28  3.000
 3BV  C46  C44  C43  109.49  3.000
 3BV  H50  C45  H49  107.69  3.000
 3BV  H50  C45  H48  106.97  3.000
 3BV  H49  C45  H48  107.61  3.000
 3BV  H50  C45  C44  110.82  3.000
 3BV  H49  C45  C44  111.13  3.000
 3BV  H48  C45  C44  112.39  3.000
 3BV  H53  C46  H52  107.52  3.000
 3BV  H53  C46  H51  107.58  3.000
 3BV  H52  C46  H51  107.79  3.000
 3BV  H53  C46  C44  111.18  3.000
 3BV  H52  C46  C44  111.17  3.000
 3BV  H51  C46  C44  111.42  3.000
 3BV  H54  C47  O48  105.30  3.000
 3BV  H54  C47  C51  107.02  3.000
 3BV  O48  C47  C51  112.00  3.000
 3BV  H54  C47  C42  107.27  3.000
 3BV  O48  C47  C42  109.82  3.000
 3BV  C51  C47  C42  114.83  3.000
 3BV  H56  C51  C59  108.31  3.000
 3BV  H56  C51  C58  108.44  3.000
 3BV  C59  C51  C58  110.43  3.000
 3BV  H56  C51  C47  108.64  3.000
 3BV  C59  C51  C47  110.52  3.000
 3BV  C58  C51  C47  110.42  3.000
 3BV  H59  C58  H58  107.75  3.000
 3BV  H59  C58  H57  107.31  3.000
 3BV  H58  C58  H57  107.68  3.000
 3BV  H59  C58  C51  111.84  3.000
 3BV  H58  C58  C51  110.85  3.000
 3BV  H57  C58  C51  111.21  3.000
 3BV  H61  C59  H60  107.30  3.000
 3BV  H61  C59  O60  111.22  3.000
 3BV  H60  C59  O60  110.05  3.000
 3BV  H61  C59  C51  108.52  3.000
 3BV  H60  C59  C51  110.42  3.000
 3BV  O60  C59  C51  109.30  3.000
 3BV  H62  O60  C59  107.78  3.000
 3BV  H55  O48  C47  108.68  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
 3BV  CONST_01  C17  C18  C19  C14     0.00   0.0  0
 3BV  CONST_02  C17  C16  C15  C14     0.00   0.0  0
 3BV  CONST_03  C16  C17  C18  C19     0.00   0.0  0
 3BV  CONST_04  C16  C15  C14  C19     0.00   0.0  0
 3BV  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 3BV  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 3BV  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 3BV  CONST_08  C36  C37  C38  C33     0.00   0.0  0
 3BV  CONST_09  C37  C36  C35  C34     0.00   0.0  0
 3BV  CONST_10  C37  C38  C33  C34     0.00   0.0  0
 3BV  CONST_11  C35  C34  C33  C38     0.00   0.0  0
 3BV  CONST_12  C35  C36  C37  C38     0.00   0.0  0
 3BV  CONST_13  C18  C19  C14  C13   180.00   0.0  0
 3BV  CONST_14  C16  C15  C14  C13   180.00   0.0  0
 3BV  CONST_15  C35  C34  C33  C32   180.00   0.0  0
 3BV  CONST_16  C37  C38  C33  C32   180.00   0.0  0
 3BV  CONST_17  H26  C18  C19  C14   180.00   0.0  0
 3BV  CONST_18  H27  C16  C15  C14   180.00   0.0  0
 3BV  CONST_19  H10  C17  C18  C19   180.00   0.0  0
 3BV  CONST_20  H9   C15  C14  C19   180.00   0.0  0
 3BV  CONST_21  H25  C19  C14  C15   180.00   0.0  0
 3BV  CONST_22  H10  C17  C16  C15   180.00   0.0  0
 3BV  CONST_23  H27  C16  C17  C18   180.00   0.0  0
 3BV  CONST_24  H26  C18  C17  C16   180.00   0.0  0
 3BV  CONST_25  H25  C19  C18  C17   180.00   0.0  0
 3BV  CONST_26  H9   C15  C16  C17   180.00   0.0  0
 3BV  CONST_27  H41  C35  C34  C33   180.00   0.0  0
 3BV  CONST_28  H39  C37  C38  C33   180.00   0.0  0
 3BV  CONST_29  H40  C36  C35  C34   180.00   0.0  0
 3BV  CONST_30  H38  C38  C33  C34   180.00   0.0  0
 3BV  CONST_31  H42  C34  C33  C38   180.00   0.0  0
 3BV  CONST_32  H40  C36  C37  C38   180.00   0.0  0
 3BV  CONST_33  H39  C37  C36  C35   180.00   0.0  0
 3BV  CONST_34  H41  C35  C36  C37   180.00   0.0  0
 3BV  CONST_35  H42  C34  C35  C36   180.00   0.0  0
 3BV  CONST_36  H38  C38  C37  C36   180.00   0.0  0
 3BV  CONST_37  C11  N10  C8   O9      0.00   0.0  0
 3BV  CONST_38  C11  N10  C8   C7    180.00   0.0  0
 3BV  CONST_39  C23  N22  C20  C11   180.00   0.0  0
 3BV  CONST_40  C23  N22  C20  O21     0.00   0.0  0
 3BV  CONST_41  C31  N30  C28  C23   180.00   0.0  0
 3BV  CONST_42  C31  N30  C28  O29     0.00   0.0  0
 3BV  CONST_43  C42  N41  C39  C31   180.00   0.0  0
 3BV  CONST_44  C42  N41  C39  O40     0.00   0.0  0
 3BV  CONST_45  H21  N10  C8   O9    180.00   0.0  0
 3BV  CONST_46  H21  N10  C8   C7      0.00   0.0  0
 3BV  CONST_47  H28  N22  C20  C11     0.00   0.0  0
 3BV  CONST_48  H28  N22  C20  O21   180.00   0.0  0
 3BV  CONST_49  H34  N30  C28  C23     0.00   0.0  0
 3BV  CONST_50  H34  N30  C28  O29   180.00   0.0  0
 3BV  CONST_51  H43  N41  C39  C31     0.00   0.0  0
 3BV  CONST_52  H43  N41  C39  O40   180.00   0.0  0
 3BV  Var_01    O1   C6   C5   N4     56.95  30.0  1
 3BV  Var_02    O1   C2   C3   N4    -56.98  30.0  1
 3BV  Var_03    C2   O1   C6   C5    -57.49  30.0  1
 3BV  Var_04    C2   C3   N4   C5     56.05  30.0  1
 3BV  Var_05    C6   O1   C2   C3     57.54  30.0  1
 3BV  Var_06    C6   C5   N4   C3    -56.09  30.0  1
 3BV  Var_07    C6   C5   N4   C7    178.45  30.0  1
 3BV  Var_08    C2   C3   N4   C7   -178.41  30.0  1
 3BV  Var_09    H3   C6   C5   N4    -65.52  30.0  1
 3BV  Var_10    H4   C6   C5   N4    176.16  30.0  1
 3BV  Var_11    H18  C2   C3   N4   -176.19  30.0  1
 3BV  Var_12    H19  C2   C3   N4     65.51  30.0  1
 3BV  Var_13    H1   C5   C6   O1    -66.14  30.0  1
 3BV  Var_14    H2   C5   C6   O1    177.31  30.0  1
 3BV  Var_15    H16  C3   C2   O1   -176.74  30.0  1
 3BV  Var_16    H17  C3   C2   O1     66.47  30.0  1
 3BV  Var_17    H16  C3   N4   C5    175.45  30.0  1
 3BV  Var_18    H17  C3   N4   C5    -65.90  30.0  1
 3BV  Var_19    H1   C5   N4   C3     65.87  30.0  1
 3BV  Var_20    H2   C5   N4   C3   -175.47  30.0  1
 3BV  Var_21    H18  C2   O1   C6    178.24  30.0  1
 3BV  Var_22    H19  C2   O1   C6    -64.29  30.0  1
 3BV  Var_23    H3   C6   O1   C2     64.28  30.0  1
 3BV  Var_24    H4   C6   O1   C2   -178.17  30.0  1
 3BV  Var_25    C5   N4   C7   C8    -70.35  30.0  1
 3BV  Var_26    C3   N4   C7   C8    165.16  30.0  1
 3BV  Var_27    C19  C14  C13  C12   -86.59  30.0  2
 3BV  Var_28    C15  C14  C13  C12    90.42  30.0  2
 3BV  Var_29    C34  C33  C32  C31   -82.51  30.0  3
 3BV  Var_30    C38  C33  C32  C31    95.10  30.0  3
 3BV  Var_31    H1   C5   N4   C7    -59.59  30.0  1
 3BV  Var_32    H2   C5   N4   C7     59.07  30.0  1
 3BV  Var_33    H16  C3   N4   C7    -59.01  30.0  1
 3BV  Var_34    H17  C3   N4   C7     59.64  30.0  1
 3BV  Var_35    H5   C7   N4   C5    172.06  30.0  3
 3BV  Var_36    H6   C7   N4   C5     54.49  30.0  3
 3BV  Var_37    H5   C7   N4   C3     47.57  30.0  3
 3BV  Var_38    H6   C7   N4   C3    -70.00  30.0  3
 3BV  Var_39    H7   C13  C14  C19   152.53  30.0  2
 3BV  Var_40    H8   C13  C14  C19    35.43  30.0  2
 3BV  Var_41    H7   C13  C14  C15   -30.47  30.0  2
 3BV  Var_42    H8   C13  C14  C15  -147.57  30.0  2
 3BV  Var_43    H36  C32  C33  C34   155.75  30.0  2
 3BV  Var_44    H37  C32  C33  C34    37.74  30.0  2
 3BV  Var_45    H36  C32  C33  C38   -26.63  30.0  2
 3BV  Var_46    H37  C32  C33  C38  -144.65  30.0  2
 3BV  Var_47    N4   C7   C8   O9    -39.48  30.0  2
 3BV  Var_48    N10  C8   C7   N4    141.29  30.0  3
 3BV  Var_49    C14  C13  C12  C11  -177.31  30.0  1
 3BV  Var_50    H23  C12  C13  C14    59.84  30.0  3
 3BV  Var_51    H24  C12  C13  C14   -56.08  30.0  3
 3BV  Var_52    C27  C25  C24  C23  -175.56  30.0  3
 3BV  Var_53    C26  C25  C24  C23    60.94  30.0  3
 3BV  Var_54    C46  C44  C43  C42   177.43  30.0  3
 3BV  Var_55    C45  C44  C43  C42    54.04  30.0  3
 3BV  Var_56    H5   C7   C8   O9     79.30  30.0  2
 3BV  Var_57    H6   C7   C8   O9   -165.55  30.0  2
 3BV  Var_58    H5   C7   C8   N10   -99.93  30.0  2
 3BV  Var_59    H6   C7   C8   N10    15.22  30.0  2
 3BV  Var_60    H7   C13  C12  C11   -55.78  30.0  1
 3BV  Var_61    H8   C13  C12  C11    60.96  30.0  1
 3BV  Var_62    H30  C25  C24  C23   -58.56  30.0  3
 3BV  Var_63    H31  C27  C25  C24    58.13  30.0  3
 3BV  Var_64    H32  C27  C25  C24   178.34  30.0  3
 3BV  Var_65    H33  C27  C25  C24   -61.98  30.0  3
 3BV  Var_66    H13  C26  C25  C24   178.55  30.0  3
 3BV  Var_67    H14  C26  C25  C24   -61.85  30.0  3
 3BV  Var_68    H15  C26  C25  C24    58.96  30.0  3
 3BV  Var_69    H31  C27  C25  C26  -177.26  30.0  3
 3BV  Var_70    H32  C27  C25  C26   -57.05  30.0  3
 3BV  Var_71    H33  C27  C25  C26    62.63  30.0  3
 3BV  Var_72    H11  C24  C25  C26   -60.70  30.0  3
 3BV  Var_73    H12  C24  C25  C26  -176.96  30.0  3
 3BV  Var_74    H13  C26  C25  C27    55.57  30.0  3
 3BV  Var_75    H14  C26  C25  C27   175.16  30.0  3
 3BV  Var_76    H15  C26  C25  C27   -64.02  30.0  3
 3BV  Var_77    H11  C24  C25  C27    62.79  30.0  3
 3BV  Var_78    H12  C24  C25  C27   -53.46  30.0  3
 3BV  Var_79    H47  C44  C43  C42   -65.62  30.0  3
 3BV  Var_80    H51  C46  C44  C43    57.17  30.0  3
 3BV  Var_81    H52  C46  C44  C43   177.42  30.0  3
 3BV  Var_82    H53  C46  C44  C43   -62.82  30.0  3
 3BV  Var_83    H48  C45  C44  C43   -65.12  30.0  3
 3BV  Var_84    H49  C45  C44  C43    55.54  30.0  3
 3BV  Var_85    H50  C45  C44  C43   175.24  30.0  3
 3BV  Var_86    H51  C46  C44  C45  -178.52  30.0  3
 3BV  Var_87    H52  C46  C44  C45   -58.27  30.0  3
 3BV  Var_88    H53  C46  C44  C45    61.49  30.0  3
 3BV  Var_89    H45  C43  C44  C45   -66.64  30.0  3
 3BV  Var_90    H46  C43  C44  C45   178.29  30.0  3
 3BV  Var_91    H45  C43  C44  C46    56.75  30.0  3
 3BV  Var_92    H46  C43  C44  C46   -58.32  30.0  3
 3BV  Var_93    H48  C45  C44  C46   172.17  30.0  3
 3BV  Var_94    H49  C45  C44  C46   -67.17  30.0  3
 3BV  Var_95    H50  C45  C44  C46    52.53  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
 3BV  chir_01  C11  N10  C20  C12  positiv
 3BV  chir_02  C23  N22  C24  C28  negativ
 3BV  chir_03  C31  N30  C32  C39  negativ
 3BV  chir_04  C42  N41  C43  C47  negativ
 3BV  chir_05  C47  O48  C42  C51  positiv
 3BV  chir_06  C51  C47  C59  C58  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
 3BV  plan-1  C13  0.020
 3BV  plan-1  C14  0.020
 3BV  plan-1  C19  0.020
 3BV  plan-1  C15  0.020
 3BV  plan-1  C18  0.020
 3BV  plan-1  C16  0.020
 3BV  plan-1  C17  0.020
 3BV  plan-1  H25  0.020
 3BV  plan-1  H9   0.020
 3BV  plan-1  H26  0.020
 3BV  plan-1  H27  0.020
 3BV  plan-1  H10  0.020
 3BV  plan-2  C32  0.020
 3BV  plan-2  C33  0.020
 3BV  plan-2  C34  0.020
 3BV  plan-2  C38  0.020
 3BV  plan-2  C35  0.020
 3BV  plan-2  C37  0.020
 3BV  plan-2  C36  0.020
 3BV  plan-2  H42  0.020
 3BV  plan-2  H38  0.020
 3BV  plan-2  H41  0.020
 3BV  plan-2  H39  0.020
 3BV  plan-2  H40  0.020
 3BV  plan-3  C11  0.020
 3BV  plan-3  C20  0.020
 3BV  plan-3  O21  0.020
 3BV  plan-3  N22  0.020
 3BV  plan-3  C23  0.020
 3BV  plan-3  H28  0.020
 3BV  plan-4  C23  0.020
 3BV  plan-4  C28  0.020
 3BV  plan-4  O29  0.020
 3BV  plan-4  N30  0.020
 3BV  plan-4  C31  0.020
 3BV  plan-4  H34  0.020
 3BV  plan-5  C31  0.020
 3BV  plan-5  C39  0.020
 3BV  plan-5  O40  0.020
 3BV  plan-5  N41  0.020
 3BV  plan-5  C42  0.020
 3BV  plan-5  H43  0.020
 3BV  plan-6  C8   0.020
 3BV  plan-6  O9   0.020
 3BV  plan-6  C7   0.020
 3BV  plan-6  N10  0.020
 3BV  plan-6  C11  0.020
 3BV  plan-6  H21  0.020

