# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 03:12:20 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C2CCN(CC2)C[C@H](O)Cn3nc(c4CNCCc34)c5ccc(c(SCCN6CCCCC6)c5)C(F)(F)F
#
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
 B8V  B8V  (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol  ligand  92  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B8V
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
 B8V  C1   C  CR6   0   0.100  -3.5024   2.1987  -0.0582
 B8V  C13  C  CT    0   1.062  -7.6795   1.1968  -0.1887
 B8V  C2   C  CR16  0  -0.297  -3.9075   0.8770  -0.2527
 B8V  C23  C  CH2   0  -0.597  -4.2414  -2.1057  -0.2825
 B8V  C25  C  CH2   0  -0.256  -4.6289  -3.5814  -0.2979
 B8V  C29  C  CH2   0  -0.281  -3.8675  -5.7491   0.3828
 B8V  C3   C  CR6   0  -0.076  -5.2474   0.5218  -0.3088
 B8V  C30  C  CH2   0  -0.437  -2.6540  -6.6059   0.7084
 B8V  C31  C  CH2   0  -0.440  -1.7377  -6.7299  -0.5013
 B8V  C32  C  CH2   0  -0.435  -1.3875  -5.3445  -1.0261
 B8V  C33  C  CH2   0  -0.286  -2.6479  -4.5340  -1.2874
 B8V  C4   C  CR6   0  -0.236  -6.2198   1.5283  -0.1647
 B8V  C40  C  CR5   0   0.247  -2.0751   2.5155  -0.0172
 B8V  C42  C  CR5   0  -0.206  -1.4130   3.6520   0.4957
 B8V  C43  C  CR5   0   0.427  -0.0800   3.4040   0.2704
 B8V  C5   C  CR16  0  -0.265  -5.8174   2.8429   0.0196
 B8V  C51  C  CH2   0  -0.504   1.0342   4.3200   0.6284
 B8V  C52  C  CH2   0  -0.308   0.4153   5.6842   0.9321
 B8V  C54  C  CH2   0  -0.368  -1.8677   4.9041   1.1719
 B8V  C6   C  CR16  0  -0.354  -4.4763   3.1834   0.0723
 B8V  C62  C  CH1   0   0.012   1.8357   0.7490   0.4647
 B8V  C66  C  CH2   0  -0.308   2.9779  -0.1103  -0.0729
 B8V  C70  C  CH2   0  -0.329   4.3449  -2.0217   0.5455
 B8V  C71  C  CH2   0  -0.425   5.5737  -1.8200  -0.3408
 B8V  C72  C  CH1   0  -0.327   6.6037  -0.9399   0.3773
 B8V  C73  C  CH2   0  -0.425   5.9355   0.3604   0.8368
 B8V  C74  C  CH2   0  -0.332   4.6792   0.0653   1.6578
 B8V  C81  C  CR6   0   0.085   7.8232  -0.6765  -0.4735
 B8V  C83  C  CR6   0   0.319   9.1061  -1.1041  -0.0930
 B8V  C84  C  CR16  0  -0.383  10.2075  -0.8370  -0.9051
 B8V  C85  C  CR16  0  -0.258  10.0449  -0.1452  -2.0986
 B8V  C86  C  CR16  0  -0.269   8.7884   0.2845  -2.4904
 B8V  C87  C  CR16  0  -0.306   7.6979   0.0131  -1.6737
 B8V  C96  C  CH3   0  -0.434  10.4684  -2.2105   1.5153
 B8V  F17  F  F     0  -0.314  -8.0367   0.4194   0.8444
 B8V  F19  F  F     0  -0.299  -8.4519   2.2847  -0.1345
 B8V  F21  F  F     0  -0.317  -8.0260   0.5334  -1.3033
 B8V  N29  N  NT    0  -0.419  -3.4730  -4.4310  -0.0925
 B8V  N44  N  NR5   0  -0.334  -0.0034   2.2012  -0.3344
 B8V  N45  N  N     0  -0.310  -1.1953   1.6505  -0.5056
 B8V  N53  N  NH1   0  -0.607  -0.7213   5.5186   1.8242
 B8V  N68  N  NT    0  -0.399   3.7145  -0.7846   0.9758
 B8V  O64  O  OH1   0  -0.648   0.9002   0.0162   1.2094
 B8V  O94  O  O2    0  -0.469   9.2006  -1.7703   1.0776
 B8V  S23  S  S2    0   0.049  -5.7518  -1.1464  -0.5752
 B8V  H1   H  HCR6  0   0.268  -3.1398   0.1258  -0.3596
 B8V  H2   H  HCH2  0   0.283  -3.8194  -1.8426   0.6879
 B8V  H3   H  HCH2  0   0.279  -3.5097  -1.8822  -1.0585
 B8V  H4   H  HCH2  0   0.250  -5.3357  -3.7586   0.5154
 B8V  H5   H  HCH2  0   0.210  -5.1565  -3.8254  -1.2349
 B8V  H6   H  HCH2  0   0.185  -4.4910  -6.2753  -0.3628
 B8V  H7   H  HCH2  0   0.236  -4.4835  -5.6261   1.2769
 B8V  H8   H  HCH2  0   0.215  -2.1084  -6.1512   1.5406
 B8V  H9   H  HCH2  0   0.230  -2.9897  -7.5891   1.0454
 B8V  H10  H  HCH2  0   0.231  -0.8349  -7.2897  -0.2474
 B8V  H11  H  HCH2  0   0.211  -2.2503  -7.2952  -1.2873
 B8V  H12  H  HCH2  0   0.215  -0.7645  -4.8167  -0.2976
 B8V  H13  H  HCH2  0   0.231  -0.8093  -5.4114  -1.9503
 B8V  H14  H  HCH2  0   0.235  -2.3680  -3.5335  -1.6218
 B8V  H15  H  HCH2  0   0.188  -3.2135  -4.9979  -2.1158
 B8V  H16  H  HCR6  0   0.274  -6.5518   3.6289   0.1223
 B8V  H17  H  HCH2  0   0.256   1.5715   3.9501   1.5062
 B8V  H18  H  HCH2  0   0.258   1.7643   4.4082  -0.1803
 B8V  H19  H  HCH2  0   0.247   1.1531   6.3195   1.4218
 B8V  H20  H  HCH2  0   0.206   0.1445   6.1734  -0.0159
 B8V  H21  H  HCH2  0   0.215  -2.3452   5.5735   0.4380
 B8V  H22  H  HCH2  0   0.246  -2.6262   4.6865   1.9291
 B8V  H23  H  HCR6  0   0.266  -4.2076   4.2234   0.1919
 B8V  H24  H  HCH2  0   0.270   1.8957   2.1683  -1.1685
 B8V  H25  H  HCH2  0   0.273   0.8886   0.7665  -1.4874
 B8V  H26  H  HCH1  0   0.237   2.2373   1.4978   1.1554
 B8V  H27  H  HCH2  0   0.238   2.5419  -0.8697  -0.7314
 B8V  H28  H  HCH2  0   0.212   3.6114   0.5164  -0.7190
 B8V  H29  H  HCH2  0   0.239   3.6030  -2.6383   0.0329
 B8V  H30  H  HCH2  0   0.227   4.6457  -2.5765   1.4418
 B8V  H31  H  HCH2  0   0.237   6.0142  -2.7903  -0.5854
 B8V  H32  H  HCH2  0   0.221   5.2810  -1.3631  -1.2918
 B8V  H33  H  HCH1  0   0.239   6.9085  -1.4795   1.2782
 B8V  H34  H  HCH2  0   0.239   6.6328   0.9497   1.4381
 B8V  H35  H  HCH2  0   0.219   5.6789   0.9775  -0.0302
 B8V  H36  H  HCH2  0   0.229   4.9702  -0.4329   2.5889
 B8V  H37  H  HCH2  0   0.240   4.1980   1.0008   1.9512
 B8V  H38  H  HCR6  0   0.276  11.2000  -1.1594  -0.6211
 B8V  H39  H  HCR6  0   0.254  10.9115   0.0538  -2.7160
 B8V  H40  H  HCR6  0   0.247   8.6534   0.8256  -3.4176
 B8V  H41  H  HCR6  0   0.244   6.7150   0.3510  -1.9815
 B8V  H42  H  HCH3  0   0.258  10.3081  -2.7158   2.4647
 B8V  H43  H  HCH3  0   0.226  10.9231  -2.9169   0.8157
 B8V  H44  H  HCH3  0   0.226  11.1603  -1.3790   1.6747
 B8V  H46  H  HNH1  0   0.361  -0.9950   6.4191   2.1928
 B8V  H49  H  HOH1  0   0.441   0.5347  -0.6800   0.6525
 B8V  C60  C  CH2   0  -0.335   1.1837   1.4777  -0.7140

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
 B8V  C30  C31  single    1.523  0.020  1.523
 B8V  C30  C29  single    1.521  0.020  1.521
 B8V  C31  C32  single    1.522  0.020  1.522
 B8V  C29  N29  single    1.456  0.020  1.456
 B8V  C32  C33  single    1.521  0.020  1.521
 B8V  C33  N29  single    1.456  0.020  1.456
 B8V  N29  C25  single    1.449  0.020  1.449
 B8V  C25  C23  single    1.526  0.020  1.526
 B8V  C23  S23  single    1.813  0.020  1.813
 B8V  S23  C3   single    1.763  0.020  1.763
 B8V  F21  C13  single    1.343  0.020  1.343
 B8V  F17  C13  single    1.341  0.020  1.341
 B8V  C13  C4   single    1.497  0.020  1.497
 B8V  C13  F19  single    1.335  0.020  1.335
 B8V  C3   C4   aromatic  1.407  0.020  1.407
 B8V  C3   C2   aromatic  1.387  0.020  1.387
 B8V  C96  O94  single    1.412  0.020  1.412
 B8V  C4   C5   aromatic  1.387  0.020  1.387
 B8V  C2   C1   aromatic  1.396  0.020  1.396
 B8V  O94  C83  single    1.350  0.020  1.350
 B8V  C84  C83  aromatic  1.394  0.020  1.394
 B8V  C84  C85  aromatic  1.389  0.020  1.389
 B8V  C5   C6   aromatic  1.385  0.020  1.385
 B8V  C83  C81  aromatic  1.405  0.020  1.405
 B8V  C54  N53  single    1.455  0.020  1.455
 B8V  C54  C42  single    1.494  0.020  1.494
 B8V  C1   C6   aromatic  1.391  0.020  1.391
 B8V  C1   C40  single    1.463  0.020  1.463
 B8V  C85  C86  aromatic  1.385  0.020  1.385
 B8V  N53  C52  single    1.454  0.020  1.454
 B8V  C73  C74  single    1.529  0.020  1.529
 B8V  C73  C72  single    1.533  0.020  1.533
 B8V  C42  C40  aromatic  1.412  0.020  1.412
 B8V  C42  C43  aromatic  1.374  0.020  1.374
 B8V  C74  N68  single    1.455  0.020  1.455
 B8V  C40  N45  aromatic  1.327  0.020  1.327
 B8V  C81  C72  single    1.510  0.020  1.510
 B8V  C81  C87  aromatic  1.390  0.020  1.390
 B8V  C86  C87  aromatic  1.389  0.020  1.389
 B8V  C72  C71  single    1.533  0.020  1.533
 B8V  C52  C51  single    1.529  0.020  1.529
 B8V  C43  C51  single    1.486  0.020  1.486
 B8V  C43  N44  aromatic  1.348  0.020  1.348
 B8V  N45  N44  aromatic  1.324  0.020  1.324
 B8V  O64  C62  single    1.402  0.020  1.402
 B8V  N68  C70  single    1.454  0.020  1.454
 B8V  N68  C66  single    1.448  0.020  1.448
 B8V  C71  C70  single    1.528  0.020  1.528
 B8V  N44  C60  single    1.441  0.020  1.441
 B8V  C66  C62  single    1.527  0.020  1.527
 B8V  C62  C60  single    1.532  0.020  1.532
 B8V  C2   H1   single    0.930  0.020  1.080
 B8V  C23  H2   single    0.970  0.020  1.090
 B8V  C23  H3   single    0.970  0.020  1.090
 B8V  C25  H4   single    0.970  0.020  1.090
 B8V  C25  H5   single    0.970  0.020  1.090
 B8V  C29  H6   single    0.970  0.020  1.090
 B8V  C29  H7   single    0.970  0.020  1.090
 B8V  C30  H8   single    0.970  0.020  1.090
 B8V  C30  H9   single    0.970  0.020  1.090
 B8V  C31  H10  single    0.970  0.020  1.090
 B8V  C31  H11  single    0.970  0.020  1.090
 B8V  C32  H12  single    0.970  0.020  1.090
 B8V  C32  H13  single    0.970  0.020  1.090
 B8V  C33  H14  single    0.970  0.020  1.090
 B8V  C33  H15  single    0.970  0.020  1.090
 B8V  C5   H16  single    0.930  0.020  1.080
 B8V  C51  H17  single    0.970  0.020  1.090
 B8V  C51  H18  single    0.970  0.020  1.090
 B8V  C52  H19  single    0.970  0.020  1.090
 B8V  C52  H20  single    0.970  0.020  1.090
 B8V  C54  H21  single    0.970  0.020  1.090
 B8V  C54  H22  single    0.970  0.020  1.090
 B8V  C6   H23  single    0.930  0.020  1.080
 B8V  C60  H24  single    0.970  0.020  1.090
 B8V  C60  H25  single    0.970  0.020  1.090
 B8V  C62  H26  single    0.970  0.020  1.090
 B8V  C66  H27  single    0.970  0.020  1.090
 B8V  C66  H28  single    0.970  0.020  1.090
 B8V  C70  H29  single    0.970  0.020  1.090
 B8V  C70  H30  single    0.970  0.020  1.090
 B8V  C71  H31  single    0.970  0.020  1.090
 B8V  C71  H32  single    0.970  0.020  1.090
 B8V  C72  H33  single    0.970  0.020  1.090
 B8V  C73  H34  single    0.970  0.020  1.090
 B8V  C73  H35  single    0.970  0.020  1.090
 B8V  C74  H36  single    0.970  0.020  1.090
 B8V  C74  H37  single    0.970  0.020  1.090
 B8V  C84  H38  single    0.930  0.020  1.080
 B8V  C85  H39  single    0.930  0.020  1.080
 B8V  C86  H40  single    0.930  0.020  1.080
 B8V  C87  H41  single    0.930  0.020  1.080
 B8V  C96  H42  single    0.970  0.020  1.090
 B8V  C96  H43  single    0.970  0.020  1.090
 B8V  C96  H44  single    0.970  0.020  1.090
 B8V  N53  H46  single    0.890  0.020  1.040
 B8V  O64  H49  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
 B8V  C6   C1   C40  121.82  3.000
 B8V  C40  C1   C2   119.48  3.000
 B8V  C6   C1   C2   118.69  3.000
 B8V  F21  C13  F19  106.67  3.000
 B8V  F19  C13  F17  106.67  3.000
 B8V  F21  C13  F17  106.52  3.000
 B8V  F19  C13  C4   112.52  3.000
 B8V  F17  C13  C4   112.07  3.000
 B8V  F21  C13  C4   111.99  3.000
 B8V  H1   C2   C3   120.32  3.000
 B8V  H1   C2   C1   117.79  3.000
 B8V  C3   C2   C1   121.89  3.000
 B8V  H3   C23  H2   108.93  3.000
 B8V  H3   C23  S23  109.62  3.000
 B8V  H2   C23  S23  109.79  3.000
 B8V  H3   C23  C25  111.20  3.000
 B8V  H2   C23  C25  109.91  3.000
 B8V  S23  C23  C25  107.37  3.000
 B8V  H5   C25  H4   106.69  3.000
 B8V  H5   C25  N29  111.87  3.000
 B8V  H4   C25  N29  108.40  3.000
 B8V  H5   C25  C23  110.13  3.000
 B8V  H4   C25  C23  108.28  3.000
 B8V  N29  C25  C23  111.29  3.000
 B8V  H7   C29  H6   106.72  3.000
 B8V  H7   C29  N29  108.54  3.000
 B8V  H6   C29  N29  111.33  3.000
 B8V  H7   C29  C30  109.76  3.000
 B8V  H6   C29  C30  109.04  3.000
 B8V  N29  C29  C30  111.34  3.000
 B8V  S23  C3   C4   119.65  3.000
 B8V  C4   C3   C2   118.70  3.000
 B8V  S23  C3   C2   121.64  3.000
 B8V  H9   C30  H8   107.02  3.000
 B8V  H9   C30  C31  110.91  3.000
 B8V  H8   C30  C31  109.76  3.000
 B8V  H9   C30  C29  109.15  3.000
 B8V  H8   C30  C29  109.06  3.000
 B8V  C31  C30  C29  110.85  3.000
 B8V  H11  C31  H10  106.80  3.000
 B8V  H11  C31  C32  109.27  3.000
 B8V  H10  C31  C32  110.88  3.000
 B8V  H11  C31  C30  109.29  3.000
 B8V  H10  C31  C30  110.76  3.000
 B8V  C32  C31  C30  109.77  3.000
 B8V  H13  C32  H12  106.94  3.000
 B8V  H13  C32  C33  109.02  3.000
 B8V  H12  C32  C33  109.22  3.000
 B8V  H13  C32  C31  110.96  3.000
 B8V  H12  C32  C31  109.91  3.000
 B8V  C33  C32  C31  110.70  3.000
 B8V  H15  C33  H14  106.64  3.000
 B8V  H15  C33  N29  110.79  3.000
 B8V  H14  C33  N29  109.39  3.000
 B8V  H15  C33  C32  109.22  3.000
 B8V  H14  C33  C32  109.18  3.000
 B8V  N29  C33  C32  111.49  3.000
 B8V  C5   C4   C3   119.42  3.000
 B8V  C5   C4   C13  119.66  3.000
 B8V  C3   C4   C13  120.92  3.000
 B8V  N45  C40  C42  110.34  3.000
 B8V  N45  C40  C1   119.70  3.000
 B8V  C42  C40  C1   129.96  3.000
 B8V  C54  C42  C43  121.38  3.000
 B8V  C43  C42  C40  104.48  3.000
 B8V  C54  C42  C40  134.14  3.000
 B8V  N44  C43  C51  127.97  3.000
 B8V  N44  C43  C42  106.83  3.000
 B8V  C51  C43  C42  125.20  3.000
 B8V  H16  C5   C6   118.41  3.000
 B8V  H16  C5   C4   120.32  3.000
 B8V  C6   C5   C4   121.27  3.000
 B8V  H18  C51  H17  107.03  3.000
 B8V  H18  C51  C52  110.21  3.000
 B8V  H17  C51  C52  109.96  3.000
 B8V  H18  C51  C43  111.86  3.000
 B8V  H17  C51  C43  110.68  3.000
 B8V  C52  C51  C43  107.12  3.000
 B8V  H20  C52  H19  107.13  3.000
 B8V  H20  C52  N53  112.75  3.000
 B8V  H19  C52  N53  108.66  3.000
 B8V  H20  C52  C51  108.97  3.000
 B8V  H19  C52  C51  109.60  3.000
 B8V  N53  C52  C51  109.67  3.000
 B8V  H22  C54  H21  106.35  3.000
 B8V  H22  C54  N53  108.67  3.000
 B8V  H21  C54  N53  112.54  3.000
 B8V  H22  C54  C42  110.96  3.000
 B8V  H21  C54  C42  109.85  3.000
 B8V  N53  C54  C42  108.48  3.000
 B8V  H23  C6   C5   118.79  3.000
 B8V  H23  C6   C1   121.16  3.000
 B8V  C5   C6   C1   120.03  3.000
 B8V  H26  C62  O64  105.49  3.000
 B8V  H26  C62  C66  109.42  3.000
 B8V  O64  C62  C66  113.07  3.000
 B8V  H26  C62  C60  108.43  3.000
 B8V  C66  C62  C60  108.37  3.000
 B8V  O64  C62  C60  111.92  3.000
 B8V  H28  C66  H27  105.71  3.000
 B8V  H28  C66  N68  113.42  3.000
 B8V  H27  C66  N68  108.35  3.000
 B8V  H28  C66  C62  108.47  3.000
 B8V  H27  C66  C62  107.69  3.000
 B8V  N68  C66  C62  112.80  3.000
 B8V  H30  C70  H29  106.52  3.000
 B8V  H30  C70  N68  107.92  3.000
 B8V  H29  C70  N68  108.95  3.000
 B8V  H30  C70  C71  108.68  3.000
 B8V  H29  C70  C71  110.39  3.000
 B8V  N68  C70  C71  114.09  3.000
 B8V  H32  C71  H31  106.48  3.000
 B8V  H32  C71  C72  110.29  3.000
 B8V  H31  C71  C72  110.09  3.000
 B8V  H32  C71  C70  110.11  3.000
 B8V  H31  C71  C70  109.67  3.000
 B8V  C72  C71  C70  110.13  3.000
 B8V  H33  C72  C81  108.98  3.000
 B8V  H33  C72  C73  107.05  3.000
 B8V  C81  C72  C73  111.91  3.000
 B8V  H33  C72  C71  106.85  3.000
 B8V  C81  C72  C71  112.26  3.000
 B8V  C73  C72  C71  109.55  3.000
 B8V  H35  C73  H34  106.34  3.000
 B8V  H35  C73  C74  109.96  3.000
 B8V  H34  C73  C74  109.44  3.000
 B8V  H35  C73  C72  110.06  3.000
 B8V  H34  C73  C72  110.13  3.000
 B8V  C74  C73  C72  110.82  3.000
 B8V  H37  C74  H36  106.16  3.000
 B8V  H37  C74  N68  109.52  3.000
 B8V  H36  C74  N68  107.98  3.000
 B8V  H37  C74  C73  109.93  3.000
 B8V  H36  C74  C73  109.02  3.000
 B8V  N68  C74  C73  113.93  3.000
 B8V  C87  C81  C83  117.86  3.000
 B8V  C87  C81  C72  120.02  3.000
 B8V  C83  C81  C72  122.13  3.000
 B8V  O94  C83  C84  122.97  3.000
 B8V  C84  C83  C81  120.35  3.000
 B8V  O94  C83  C81  116.68  3.000
 B8V  H38  C84  C85  118.78  3.000
 B8V  H38  C84  C83  120.99  3.000
 B8V  C85  C84  C83  120.23  3.000
 B8V  H39  C85  C86  120.53  3.000
 B8V  H39  C85  C84  119.21  3.000
 B8V  C86  C85  C84  120.26  3.000
 B8V  H40  C86  C87  120.23  3.000
 B8V  H40  C86  C85  120.73  3.000
 B8V  C87  C86  C85  119.04  3.000
 B8V  H41  C87  C86  118.94  3.000
 B8V  H41  C87  C81  118.79  3.000
 B8V  C86  C87  C81  122.26  3.000
 B8V  H44  C96  H43  108.75  3.000
 B8V  H44  C96  H42  108.62  3.000
 B8V  H43  C96  H42  108.65  3.000
 B8V  H44  C96  O94  112.11  3.000
 B8V  H43  C96  O94  112.13  3.000
 B8V  H42  C96  O94  106.45  3.000
 B8V  C33  N29  C29  110.95  3.000
 B8V  C33  N29  C25  112.16  3.000
 B8V  C29  N29  C25  111.16  3.000
 B8V  N45  N44  C60  119.91  3.000
 B8V  C60  N44  C43  127.79  3.000
 B8V  N45  N44  C43  112.20  3.000
 B8V  N44  N45  C40  106.14  3.000
 B8V  H46  N53  C54  109.04  3.000
 B8V  H46  N53  C52  109.50  3.000
 B8V  C54  N53  C52  112.88  3.000
 B8V  C74  N68  C70  110.38  3.000
 B8V  C70  N68  C66  113.73  3.000
 B8V  C74  N68  C66  113.86  3.000
 B8V  H49  O64  C62  108.88  3.000
 B8V  C96  O94  C83  119.05  3.000
 B8V  C3   S23  C23  103.76  3.000
 B8V  H25  C60  H24  107.08  3.000
 B8V  H25  C60  N44  106.93  3.000
 B8V  H24  C60  N44  109.24  3.000
 B8V  H25  C60  C62  110.51  3.000
 B8V  H24  C60  C62  110.12  3.000
 B8V  N44  C60  C62  112.76  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
 B8V  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 B8V  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 B8V  CONST_03  C43  C42  C40  C1    180.00   0.0  0
 B8V  CONST_04  N44  N45  C40  C1    180.00   0.0  0
 B8V  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 B8V  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 B8V  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 B8V  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 B8V  CONST_11  C40  C1   C2   C3    180.00   0.0  0
 B8V  CONST_12  C5   C6   C1   C40   180.00   0.0  0
 B8V  CONST_13  N44  C43  C42  C40     0.00   0.0  0
 B8V  CONST_14  C43  N44  N45  C40     0.00   0.0  0
 B8V  CONST_16  N44  N45  C40  C42     0.00   0.0  0
 B8V  CONST_17  N45  N44  C43  C42     0.00   0.0  0
 B8V  CONST_18  N45  C40  C42  C43     0.00   0.0  0
 B8V  CONST_20  C85  C84  C83  C81     0.00   0.0  0
 B8V  CONST_21  C85  C86  C87  C81     0.00   0.0  0
 B8V  CONST_22  C86  C85  C84  C83     0.00   0.0  0
 B8V  CONST_23  C86  C87  C81  C83     0.00   0.0  0
 B8V  CONST_24  C87  C81  C83  C84     0.00   0.0  0
 B8V  CONST_25  C87  C86  C85  C84     0.00   0.0  0
 B8V  CONST_26  C54  C42  C40  C1      0.00   0.0  0
 B8V  CONST_27  C84  C83  C81  C72   180.00   0.0  0
 B8V  CONST_28  C86  C87  C81  C72   180.00   0.0  0
 B8V  CONST_29  S23  C3   C2   C1    180.00   0.0  0
 B8V  CONST_30  C2   C3   C4   C13   180.00   0.0  0
 B8V  CONST_31  C6   C5   C4   C13   180.00   0.0  0
 B8V  CONST_32  C60  N44  N45  C40   180.00   0.0  0
 B8V  CONST_33  C60  N44  C43  C42   180.00   0.0  0
 B8V  CONST_34  S23  C3   C4   C5    180.00   0.0  0
 B8V  CONST_35  C60  N44  C43  C51     0.00   0.0  0
 B8V  CONST_36  O94  C83  C81  C72     0.00   0.0  0
 B8V  CONST_37  O94  C83  C84  C85   180.00   0.0  0
 B8V  CONST_38  O94  C83  C81  C87   180.00   0.0  0
 B8V  CONST_39  H16  C5   C6   C1    180.00   0.0  0
 B8V  CONST_40  H23  C6   C1   C2    180.00   0.0  0
 B8V  CONST_41  H1   C2   C3   C4    180.00   0.0  0
 B8V  CONST_42  H41  C87  C81  C72     0.00   0.0  0
 B8V  CONST_43  H38  C84  C83  C81   180.00   0.0  0
 B8V  CONST_44  H40  C86  C87  C81   180.00   0.0  0
 B8V  CONST_45  H39  C85  C84  C83   180.00   0.0  0
 B8V  Var_01    C32  C31  C30  C29    53.48  30.0  1
 B8V  Var_02    C32  C33  N29  C29   -59.20  30.0  1
 B8V  Var_03    C33  C32  C31  C30   -53.38  30.0  1
 B8V  Var_04    C33  N29  C29  C30    59.12  30.0  1
 B8V  Var_05    N29  C29  C30  C31   -56.67  30.0  1
 B8V  Var_06    N29  C33  C32  C31    56.65  30.0  1
 B8V  Var_07    N53  C54  C42  C40   163.19  30.0  1
 B8V  Var_08    C52  N53  C54  C42    51.55  30.0  1
 B8V  Var_09    C52  C51  C43  C42   -14.53  30.0  1
 B8V  Var_10    N53  C52  C51  C43    47.54  30.0  1
 B8V  Var_11    C54  N53  C52  C51   -71.32  30.0  1
 B8V  Var_12    C73  C74  N68  C70    54.94  30.0  1
 B8V  Var_13    C74  N68  C70  C71   -55.85  30.0  1
 B8V  Var_14    N68  C74  C73  C72   -54.91  30.0  1
 B8V  Var_15    N68  C70  C71  C72    56.24  30.0  1
 B8V  Var_16    C29  N29  C25  C23   158.82  30.0  1
 B8V  Var_17    C4   C3   S23  C23  -166.29  30.0  2
 B8V  Var_18    F21  C13  C4   C3    -55.33  30.0  3
 B8V  Var_19    C62  C60  N44  C43    79.44  30.0  2
 B8V  Var_20    S23  C23  C25  N29   179.06  30.0  3
 B8V  Var_21    H2   C23  S23  C3     52.69  30.0  1
 B8V  Var_22    H42  C96  O94  C83  -179.92  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
 B8V  chir_01  C62  O64  C66  C60  negativ
 B8V  chir_02  C72  C73  C81  C71  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 B8V  plan-1  C1   0.020
 B8V  plan-1  C13  0.020
 B8V  plan-1  C2   0.020
 B8V  plan-1  C3   0.020
 B8V  plan-1  C4   0.020
 B8V  plan-1  C40  0.020
 B8V  plan-1  C5   0.020
 B8V  plan-1  C6   0.020
 B8V  plan-1  S23  0.020
 B8V  plan-1  H1   0.020
 B8V  plan-1  H16  0.020
 B8V  plan-1  H23  0.020
 B8V  plan-2  C1   0.020
 B8V  plan-2  C40  0.020
 B8V  plan-2  C42  0.020
 B8V  plan-2  C43  0.020
 B8V  plan-2  C51  0.020
 B8V  plan-2  C54  0.020
 B8V  plan-2  N44  0.020
 B8V  plan-2  N45  0.020
 B8V  plan-2  C60  0.020
 B8V  plan-3  C72  0.020
 B8V  plan-3  C81  0.020
 B8V  plan-3  C83  0.020
 B8V  plan-3  C84  0.020
 B8V  plan-3  C85  0.020
 B8V  plan-3  C86  0.020
 B8V  plan-3  C87  0.020
 B8V  plan-3  O94  0.020
 B8V  plan-3  H38  0.020
 B8V  plan-3  H39  0.020
 B8V  plan-3  H40  0.020
 B8V  plan-3  H41  0.020

