# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 17:38:43 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-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: CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O
#
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
 B9S  B9S  (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol  ligand  86  45  .  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_B9S
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
 B9S  C1   C  CR16  0  -0.398    7.6137   2.8766  -1.8810
 B9S  C2   C  CR6   0   0.509    7.5414   4.1711  -2.3627
 B9S  C3   C  CR16  0  -0.397    6.6405   5.0885  -1.8631
 B9S  C4   C  CR16  0  -0.299    5.7855   4.6875  -0.8430
 B9S  C5   C  CR6   0   0.077    5.8323   3.3978  -0.3263
 B9S  C6   C  CR16  0  -0.269    6.7522   2.4984  -0.8628
 B9S  C15  C  CH2   0  -0.317    4.9256   2.9775   0.7998
 B9S  C21  C  CR6   0   0.163    3.0573  -0.2176   1.3114
 B9S  C23  C  CR16  0  -0.347    1.8037  -0.3081   0.7270
 B9S  C24  C  CR6   0   0.101    1.2519  -1.5219   0.3114
 B9S  C25  C  CR16  0  -0.354    2.0017  -2.6772   0.5051
 B9S  C26  C  CR16  0  -0.258    3.2521  -2.6131   1.0977
 B9S  C27  C  CR6   0  -0.280    3.7929  -1.3980   1.4964
 B9S  C34  C  CT    0   1.058    5.1419  -1.3844   2.1520
 B9S  C19  C  CH2   0  -0.371    3.5639   1.1644   1.6456
 B9S  C42  C  CR5   0   0.249   -0.0689  -1.5568  -0.3152
 B9S  C44  C  CR5   0  -0.216   -0.9575  -2.6410  -0.4897
 B9S  C45  C  CR5   0   0.446   -2.0408  -2.0987  -1.1399
 B9S  C53  C  CH2   0  -0.545   -3.2640  -2.8322  -1.5590
 B9S  C54  C  CH2   0  -0.329   -2.9948  -4.3274  -1.3905
 B9S  C56  C  CH2   0  -0.406   -0.9219  -4.0834  -0.0942
 B9S  C66  C  CH3   0  -0.799   -3.2978  -3.1873   1.9752
 B9S  C71  C  CH1   0  -0.001   -3.6788   0.7074  -0.8321
 B9S  C74  C  CH2   0  -0.284   -4.5361   1.7902  -1.4805
 B9S  C78  C  CH2   0  -0.287   -6.0737   3.5765  -1.1027
 B9S  C79  C  CH2   0  -0.407   -7.1154   4.1591  -0.1614
 B9S  C80  C  CT    0  -0.100   -8.3126   3.2271   0.0624
 B9S  C81  C  CH2   0  -0.404   -7.7574   1.8520   0.4520
 B9S  C82  C  CH2   0  -0.294   -6.6934   1.3416  -0.5078
 B9S  C89  C  CH3   0  -0.649   -9.1716   3.1283  -1.2001
 B9S  C91  C  CH3   0  -0.640   -9.1770   3.7697   1.1977
 B9S  F13  F  F     0  -0.319    8.3751   4.5450  -3.3493
 B9S  F36  F  F     0  -0.303    5.7001  -2.5999   2.1887
 B9S  F38  F  F     0  -0.308    6.0156  -0.5844   1.5294
 B9S  F40  F  F     0  -0.318    5.0752  -0.9616   3.4267
 B9S  N17  N  NH1   0  -0.576    4.3143   1.6936   0.5234
 B9S  N46  N  NR5   0  -0.335   -1.7748  -0.7895  -1.3135
 B9S  N47  N  N     0  -0.298   -0.5957  -0.4481  -0.8167
 B9S  N55  N  N     0  -0.573   -2.2712  -4.6479  -0.1615
 B9S  N78  N  NT    0  -0.413   -5.5964   2.2866  -0.6314
 B9S  O64  O  OS    0  -0.665   -2.2542  -5.5747   2.1596
 B9S  O68  O  OS    0  -0.663   -4.4208  -5.3163   0.9191
 B9S  O74  O  OH1   0  -0.644   -3.0647   1.1289   0.3547
 B9S  S62  S  S     0   1.346   -3.1006  -4.8068   1.2587
 B9S  H1   H  HCR6  0   0.276    8.3292   2.1773  -2.2940
 B9S  H2   H  HCR6  0   0.277    6.5987   6.0940  -2.2607
 B9S  H3   H  HCR6  0   0.260    5.0702   5.3980  -0.4464
 B9S  H4   H  HCR6  0   0.258    6.7916   1.4871  -0.4794
 B9S  H5   H  HCH2  0   0.242    5.5181   2.8732   1.7149
 B9S  H6   H  HCH2  0   0.218    4.1971   3.7776   0.9999
 B9S  H7   H  HCR6  0   0.254    1.2311   0.6020   0.5953
 B9S  H8   H  HCR6  0   0.269    1.6361  -3.6419   0.1826
 B9S  H9   H  HCR6  0   0.272    3.7992  -3.5349   1.2344
 B9S  H10  H  HCH2  0   0.228    2.7019   1.7893   1.9218
 B9S  H11  H  HCH2  0   0.245    4.2132   1.1597   2.5212
 B9S  H12  H  HCH2  0   0.263   -4.1360  -2.5256  -0.9728
 B9S  H13  H  HCH2  0   0.289   -3.5137  -2.6310  -2.6037
 B9S  H14  H  HCH2  0   0.290   -3.9163  -4.9004  -1.4355
 B9S  H15  H  HCH2  0   0.280   -2.3653  -4.6812  -2.2094
 B9S  H16  H  HCH2  0   0.288   -0.2850  -4.6702  -0.7630
 B9S  H17  H  HCH2  0   0.281   -0.5160  -4.2258   0.9081
 B9S  H18  H  HCH3  0   0.281   -3.8888  -2.5587   1.3144
 B9S  H19  H  HCH3  0   0.314   -3.8196  -3.3151   2.9228
 B9S  H20  H  HCH3  0   0.292   -2.3241  -2.7372   2.1538
 B9S  H21  H  HCH2  0   0.272   -3.1733  -0.2080  -2.7259
 B9S  H22  H  HCH2  0   0.279   -2.0364   1.0337  -2.2185
 B9S  H23  H  HCH1  0   0.229   -4.3085  -0.1415  -0.5476
 B9S  H24  H  HCH2  0   0.237   -3.8794   2.6314  -1.7298
 B9S  H25  H  HCH2  0   0.201   -4.9228   1.4115  -2.4436
 B9S  H26  H  HCH2  0   0.188   -6.4800   3.5079  -2.1272
 B9S  H27  H  HCH2  0   0.235   -5.2229   4.2605  -1.1581
 B9S  H28  H  HCH2  0   0.217   -6.6361   4.3612   0.8028
 B9S  H29  H  HCH2  0   0.224   -7.4532   5.1243  -0.5507
 B9S  H30  H  HCH2  0   0.218   -7.3186   1.9170   1.4537
 B9S  H31  H  HCH2  0   0.224   -8.5681   1.1194   0.5110
 B9S  H32  H  HCH2  0   0.235   -6.3147   0.3910  -0.1260
 B9S  H33  H  HCH2  0   0.191   -7.1380   1.1169  -1.4938
 B9S  H34  H  HCH3  0   0.227   -8.6238   2.7339  -2.0558
 B9S  H35  H  HCH3  0   0.222  -10.0276   2.4711  -1.0312
 B9S  H36  H  HCH3  0   0.222   -9.5571   4.1098  -1.4846
 B9S  H37  H  HCH3  0   0.221   -9.5715   4.7590   0.9538
 B9S  H38  H  HCH3  0   0.221  -10.0286   3.1140   1.3942
 B9S  H39  H  HCH3  0   0.220   -8.6040   3.8581   2.1234
 B9S  H40  H  HNH1  0   0.348    3.6996   1.7806  -0.2776
 B9S  H43  H  HOH1  0   0.442   -2.5296   1.9080   0.1675
 B9S  C69  C  CH2   0  -0.330   -2.6581   0.2114  -1.8606

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
 B9S  F13  C2   single    1.345  0.020  1.345
 B9S  C2   C3   aromatic  1.380  0.020  1.380
 B9S  C2   C1   aromatic  1.383  0.020  1.383
 B9S  C3   C4   aromatic  1.390  0.020  1.390
 B9S  C1   C6   aromatic  1.386  0.020  1.386
 B9S  C4   C5   aromatic  1.390  0.020  1.390
 B9S  C6   C5   aromatic  1.394  0.020  1.394
 B9S  C5   C15  single    1.506  0.020  1.506
 B9S  F38  C34  single    1.338  0.020  1.338
 B9S  N17  C15  single    1.449  0.020  1.449
 B9S  N17  C19  single    1.450  0.020  1.450
 B9S  C34  F36  single    1.338  0.020  1.338
 B9S  C34  F40  single    1.345  0.020  1.345
 B9S  C34  C27  single    1.500  0.020  1.500
 B9S  C19  C21  single    1.509  0.020  1.509
 B9S  C27  C21  aromatic  1.403  0.020  1.403
 B9S  C27  C26  aromatic  1.389  0.020  1.389
 B9S  C21  C23  aromatic  1.386  0.020  1.386
 B9S  C79  C78  single    1.520  0.020  1.520
 B9S  C79  C80  single    1.534  0.020  1.534
 B9S  C91  C80  single    1.527  0.020  1.527
 B9S  C26  C25  aromatic  1.385  0.020  1.385
 B9S  C78  N78  single    1.454  0.020  1.454
 B9S  C23  C24  aromatic  1.397  0.020  1.397
 B9S  C80  C89  single    1.530  0.020  1.530
 B9S  C80  C81  single    1.533  0.020  1.533
 B9S  C25  C24  aromatic  1.391  0.020  1.391
 B9S  C24  C42  single    1.462  0.020  1.462
 B9S  N78  C74  single    1.446  0.020  1.446
 B9S  N78  C82  single    1.453  0.020  1.453
 B9S  C81  C82  single    1.521  0.020  1.521
 B9S  C74  C71  single    1.526  0.020  1.526
 B9S  C42  N47  aromatic  1.326  0.020  1.326
 B9S  C42  C44  aromatic  1.413  0.020  1.413
 B9S  N47  N46  aromatic  1.324  0.020  1.324
 B9S  C44  C56  single    1.496  0.020  1.496
 B9S  C44  C45  aromatic  1.375  0.020  1.375
 B9S  C56  N55  single    1.464  0.020  1.464
 B9S  O74  C71  single    1.401  0.020  1.401
 B9S  N46  C45  aromatic  1.347  0.020  1.347
 B9S  N46  C69  single    1.443  0.020  1.443
 B9S  C71  C69  single    1.532  0.020  1.532
 B9S  C45  C53  single    1.487  0.020  1.487
 B9S  N55  C54  single    1.462  0.020  1.462
 B9S  N55  S62  single    1.652  0.020  1.652
 B9S  C53  C54  single    1.529  0.020  1.529
 B9S  C66  S62  single    1.782  0.020  1.782
 B9S  O64  S62  double    1.455  0.020  1.455
 B9S  S62  O68  double    1.455  0.020  1.455
 B9S  C1   H1   single    0.930  0.020  1.080
 B9S  C3   H2   single    0.930  0.020  1.080
 B9S  C4   H3   single    0.930  0.020  1.080
 B9S  C6   H4   single    0.930  0.020  1.080
 B9S  C15  H5   single    0.970  0.020  1.090
 B9S  C15  H6   single    0.970  0.020  1.090
 B9S  C23  H7   single    0.930  0.020  1.080
 B9S  C25  H8   single    0.930  0.020  1.080
 B9S  C26  H9   single    0.930  0.020  1.080
 B9S  C19  H10  single    0.970  0.020  1.090
 B9S  C19  H11  single    0.970  0.020  1.090
 B9S  C53  H12  single    0.970  0.020  1.090
 B9S  C53  H13  single    0.970  0.020  1.090
 B9S  C54  H14  single    0.970  0.020  1.090
 B9S  C54  H15  single    0.970  0.020  1.090
 B9S  C56  H16  single    0.970  0.020  1.090
 B9S  C56  H17  single    0.970  0.020  1.090
 B9S  C66  H18  single    0.970  0.020  1.090
 B9S  C66  H19  single    0.970  0.020  1.090
 B9S  C66  H20  single    0.970  0.020  1.090
 B9S  C69  H21  single    0.970  0.020  1.090
 B9S  C69  H22  single    0.970  0.020  1.090
 B9S  C71  H23  single    0.970  0.020  1.090
 B9S  C74  H24  single    0.970  0.020  1.090
 B9S  C74  H25  single    0.970  0.020  1.090
 B9S  C78  H26  single    0.970  0.020  1.090
 B9S  C78  H27  single    0.970  0.020  1.090
 B9S  C79  H28  single    0.970  0.020  1.090
 B9S  C79  H29  single    0.970  0.020  1.090
 B9S  C81  H30  single    0.970  0.020  1.090
 B9S  C81  H31  single    0.970  0.020  1.090
 B9S  C82  H32  single    0.970  0.020  1.090
 B9S  C82  H33  single    0.970  0.020  1.090
 B9S  C89  H34  single    0.970  0.020  1.090
 B9S  C89  H35  single    0.970  0.020  1.090
 B9S  C89  H36  single    0.970  0.020  1.090
 B9S  C91  H37  single    0.970  0.020  1.090
 B9S  C91  H38  single    0.970  0.020  1.090
 B9S  C91  H39  single    0.970  0.020  1.090
 B9S  N17  H40  single    0.890  0.020  1.040
 B9S  O74  H43  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
 B9S  H1   C1   C6   120.99  3.000
 B9S  H1   C1   C2   120.42  3.000
 B9S  C6   C1   C2   118.60  3.000
 B9S  F13  C2   C3   119.06  3.000
 B9S  C3   C2   C1   122.03  3.000
 B9S  F13  C2   C1   118.91  3.000
 B9S  H2   C3   C4   120.93  3.000
 B9S  H2   C3   C2   120.67  3.000
 B9S  C4   C3   C2   118.40  3.000
 B9S  H3   C4   C5   119.64  3.000
 B9S  H3   C4   C3   119.04  3.000
 B9S  C5   C4   C3   121.31  3.000
 B9S  C15  C5   C6   120.34  3.000
 B9S  C15  C5   C4   121.12  3.000
 B9S  C6   C5   C4   118.54  3.000
 B9S  H4   C6   C5   119.38  3.000
 B9S  H4   C6   C1   119.51  3.000
 B9S  C5   C6   C1   121.11  3.000
 B9S  H6   C15  H5   105.99  3.000
 B9S  H6   C15  N17  113.57  3.000
 B9S  H5   C15  N17  107.66  3.000
 B9S  H6   C15  C5   109.37  3.000
 B9S  H5   C15  C5   109.01  3.000
 B9S  N17  C15  C5   111.03  3.000
 B9S  C19  C21  C27  124.42  3.000
 B9S  C27  C21  C23  118.35  3.000
 B9S  C19  C21  C23  117.17  3.000
 B9S  H7   C23  C24  119.03  3.000
 B9S  H7   C23  C21  118.32  3.000
 B9S  C24  C23  C21  122.65  3.000
 B9S  C42  C24  C25  121.79  3.000
 B9S  C42  C24  C23  120.34  3.000
 B9S  C25  C24  C23  117.87  3.000
 B9S  H8   C25  C26  118.31  3.000
 B9S  H8   C25  C24  121.16  3.000
 B9S  C26  C25  C24  120.52  3.000
 B9S  H9   C26  C27  120.86  3.000
 B9S  H9   C26  C25  118.15  3.000
 B9S  C27  C26  C25  120.99  3.000
 B9S  C34  C27  C26  118.93  3.000
 B9S  C26  C27  C21  119.62  3.000
 B9S  C34  C27  C21  121.43  3.000
 B9S  F40  C34  F38  106.59  3.000
 B9S  F40  C34  F36  106.28  3.000
 B9S  F38  C34  F36  106.47  3.000
 B9S  F40  C34  C27  111.88  3.000
 B9S  F36  C34  C27  112.26  3.000
 B9S  F38  C34  C27  112.91  3.000
 B9S  H11  C19  H10  105.52  3.000
 B9S  H11  C19  N17  108.36  3.000
 B9S  H10  C19  N17  113.12  3.000
 B9S  H11  C19  C21  111.95  3.000
 B9S  H10  C19  C21  108.23  3.000
 B9S  N17  C19  C21  109.66  3.000
 B9S  N47  C42  C44  110.18  3.000
 B9S  C44  C42  C24  129.75  3.000
 B9S  N47  C42  C24  120.07  3.000
 B9S  C56  C44  C45  121.60  3.000
 B9S  C45  C44  C42  104.56  3.000
 B9S  C56  C44  C42  133.82  3.000
 B9S  N46  C45  C53  127.28  3.000
 B9S  C53  C45  C44  125.95  3.000
 B9S  N46  C45  C44  106.78  3.000
 B9S  H13  C53  H12  106.16  3.000
 B9S  H13  C53  C54  109.01  3.000
 B9S  H12  C53  C54  110.81  3.000
 B9S  H13  C53  C45  111.51  3.000
 B9S  H12  C53  C45  111.49  3.000
 B9S  C54  C53  C45  107.86  3.000
 B9S  H15  C54  H14  106.68  3.000
 B9S  H15  C54  N55  105.92  3.000
 B9S  H14  C54  N55  109.83  3.000
 B9S  H15  C54  C53  109.62  3.000
 B9S  H14  C54  C53  111.23  3.000
 B9S  N55  C54  C53  113.23  3.000
 B9S  H17  C56  H16  105.96  3.000
 B9S  H17  C56  N55  109.56  3.000
 B9S  H16  C56  N55  107.56  3.000
 B9S  H17  C56  C44  112.19  3.000
 B9S  H16  C56  C44  111.68  3.000
 B9S  N55  C56  C44  109.73  3.000
 B9S  H20  C66  H19  109.55  3.000
 B9S  H20  C66  H18  110.33  3.000
 B9S  H19  C66  H18  109.65  3.000
 B9S  H20  C66  S62  110.07  3.000
 B9S  H19  C66  S62  107.23  3.000
 B9S  H18  C66  S62  109.96  3.000
 B9S  H23  C71  O74  105.39  3.000
 B9S  H23  C71  C74  109.73  3.000
 B9S  O74  C71  C74  113.12  3.000
 B9S  H23  C71  C69  107.87  3.000
 B9S  O74  C71  C69  111.97  3.000
 B9S  C74  C71  C69  108.60  3.000
 B9S  H25  C74  H24  105.93  3.000
 B9S  H25  C74  N78  111.90  3.000
 B9S  H24  C74  N78  108.02  3.000
 B9S  H25  C74  C71  108.90  3.000
 B9S  H24  C74  C71  107.74  3.000
 B9S  N78  C74  C71  113.96  3.000
 B9S  H27  C78  H26  106.16  3.000
 B9S  H27  C78  N78  108.42  3.000
 B9S  H26  C78  N78  111.50  3.000
 B9S  H27  C78  C79  108.96  3.000
 B9S  H26  C78  C79  110.26  3.000
 B9S  N78  C78  C79  111.36  3.000
 B9S  H29  C79  H28  106.59  3.000
 B9S  H29  C79  C80  110.30  3.000
 B9S  H28  C79  C80  108.98  3.000
 B9S  H29  C79  C78  109.22  3.000
 B9S  H28  C79  C78  108.42  3.000
 B9S  C80  C79  C78  113.10  3.000
 B9S  C91  C80  C89  108.58  3.000
 B9S  C89  C80  C81  110.79  3.000
 B9S  C91  C80  C81  109.56  3.000
 B9S  C81  C80  C79  107.42  3.000
 B9S  C89  C80  C79  110.93  3.000
 B9S  C91  C80  C79  109.54  3.000
 B9S  H31  C81  H30  106.69  3.000
 B9S  H31  C81  C82  109.12  3.000
 B9S  H30  C81  C82  108.46  3.000
 B9S  H31  C81  C80  110.23  3.000
 B9S  H30  C81  C80  108.92  3.000
 B9S  C82  C81  C80  113.19  3.000
 B9S  H33  C82  H32  105.94  3.000
 B9S  H33  C82  N78  111.12  3.000
 B9S  H32  C82  N78  109.51  3.000
 B9S  H33  C82  C81  110.48  3.000
 B9S  H32  C82  C81  108.30  3.000
 B9S  N78  C82  C81  111.31  3.000
 B9S  H36  C89  H35  107.72  3.000
 B9S  H36  C89  H34  107.34  3.000
 B9S  H35  C89  H34  107.31  3.000
 B9S  H36  C89  C80  110.79  3.000
 B9S  H35  C89  C80  110.56  3.000
 B9S  H34  C89  C80  112.89  3.000
 B9S  H39  C91  H38  107.76  3.000
 B9S  H39  C91  H37  107.78  3.000
 B9S  H38  C91  H37  107.58  3.000
 B9S  H39  C91  C80  111.22  3.000
 B9S  H38  C91  C80  111.21  3.000
 B9S  H37  C91  C80  111.12  3.000
 B9S  H40  N17  C19  109.21  3.000
 B9S  H40  N17  C15  109.31  3.000
 B9S  C19  N17  C15  113.21  3.000
 B9S  N47  N46  C69  120.56  3.000
 B9S  C69  N46  C45  127.03  3.000
 B9S  N47  N46  C45  112.21  3.000
 B9S  N46  N47  C42  106.27  3.000
 B9S  S62  N55  C56  117.40  3.000
 B9S  S62  N55  C54  119.69  3.000
 B9S  C56  N55  C54  114.22  3.000
 B9S  C82  N78  C78  110.90  3.000
 B9S  C82  N78  C74  112.34  3.000
 B9S  C78  N78  C74  110.79  3.000
 B9S  H43  O74  C71  108.79  3.000
 B9S  O68  S62  O64  119.17  3.000
 B9S  O68  S62  N55  106.77  3.000
 B9S  O64  S62  N55  106.91  3.000
 B9S  O68  S62  C66  108.16  3.000
 B9S  O64  S62  C66  107.16  3.000
 B9S  N55  S62  C66  108.29  3.000
 B9S  H22  C69  H21  107.37  3.000
 B9S  H22  C69  N46  107.37  3.000
 B9S  H21  C69  N46  108.85  3.000
 B9S  H22  C69  C71  110.85  3.000
 B9S  H21  C69  C71  110.02  3.000
 B9S  N46  C69  C71  112.21  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
 B9S  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 B9S  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 B9S  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 B9S  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 B9S  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 B9S  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 B9S  CONST_07  C25  C26  C27  C21     0.00   0.0  0
 B9S  CONST_08  C25  C24  C23  C21     0.00   0.0  0
 B9S  CONST_09  C42  C24  C23  C21   180.00   0.0  0
 B9S  CONST_10  C26  C27  C21  C23     0.00   0.0  0
 B9S  CONST_11  C26  C25  C24  C23     0.00   0.0  0
 B9S  CONST_14  C27  C21  C23  C24     0.00   0.0  0
 B9S  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 B9S  CONST_16  N46  N47  C42  C24   180.00   0.0  0
 B9S  CONST_17  C45  C44  C42  C24   180.00   0.0  0
 B9S  CONST_20  C42  C24  C25  C26   180.00   0.0  0
 B9S  CONST_21  C45  N46  N47  C42     0.00   0.0  0
 B9S  CONST_22  N46  C45  C44  C42     0.00   0.0  0
 B9S  CONST_23  N46  N47  C42  C44     0.00   0.0  0
 B9S  CONST_24  N47  N46  C45  C44     0.00   0.0  0
 B9S  CONST_25  N47  C42  C44  C45     0.00   0.0  0
 B9S  CONST_26  C56  C44  C42  C24     0.00   0.0  0
 B9S  CONST_27  C15  C5   C6   C1    180.00   0.0  0
 B9S  CONST_28  C15  C5   C4   C3    180.00   0.0  0
 B9S  CONST_29  F13  C2   C3   C4    180.00   0.0  0
 B9S  CONST_30  F13  C2   C1   C6    180.00   0.0  0
 B9S  CONST_31  C34  C27  C21  C23   180.00   0.0  0
 B9S  CONST_32  C19  C21  C23  C24   180.00   0.0  0
 B9S  CONST_33  C34  C27  C26  C25   180.00   0.0  0
 B9S  CONST_34  C19  C21  C27  C26   180.00   0.0  0
 B9S  CONST_35  C69  N46  N47  C42   180.00   0.0  0
 B9S  CONST_36  C69  N46  C45  C44   180.00   0.0  0
 B9S  CONST_37  C69  N46  C45  C53     0.00   0.0  0
 B9S  CONST_38  H2   C3   C2   C1    180.00   0.0  0
 B9S  CONST_39  H3   C4   C3   C2    180.00   0.0  0
 B9S  CONST_40  H4   C6   C1   C2    180.00   0.0  0
 B9S  CONST_41  H1   C1   C2   C3    180.00   0.0  0
 B9S  CONST_42  H9   C26  C27  C21   180.00   0.0  0
 B9S  CONST_43  H8   C25  C24  C23   180.00   0.0  0
 B9S  CONST_44  H7   C23  C24  C25   180.00   0.0  0
 B9S  Var_01    N55  C56  C44  C42   162.43  30.0  1
 B9S  Var_02    C54  N55  C56  C44    47.14  30.0  1
 B9S  Var_03    C54  C53  C45  C44   -10.88  30.0  1
 B9S  Var_04    N55  C54  C53  C45    41.30  30.0  1
 B9S  Var_05    C56  N55  C54  C53   -63.69  30.0  1
 B9S  Var_06    C81  C80  C79  C78    51.02  30.0  1
 B9S  Var_07    C81  C82  N78  C78   -58.68  30.0  1
 B9S  Var_08    C82  N78  C78  C79    58.81  30.0  1
 B9S  Var_09    C82  C81  C80  C79   -50.98  30.0  1
 B9S  Var_10    N78  C78  C79  C80   -56.48  30.0  1
 B9S  Var_11    N78  C82  C81  C80    56.34  30.0  1
 B9S  Var_12    N17  C15  C5   C4    133.66  30.0  2
 B9S  Var_13    F38  C34  C27  C21   -57.27  30.0  3
 B9S  Var_14    N17  C19  C21  C23   -90.82  30.0  2
 B9S  Var_15    C71  C69  N46  C45    79.78  30.0  2
 B9S  Var_16    C66  S62  N55  C54   -85.04  30.0  3
 B9S  Var_17    C78  N78  C74  C71   160.99  30.0  3
 B9S  Var_18    H37  C91  C80  C79    61.35  30.0  3
 B9S  Var_19    H34  C89  C80  C79    60.33  30.0  3
 B9S  Var_20    C19  N17  C15  C5    172.74  30.0  1
 B9S  Var_21    C21  C19  N17  C15  -175.46  30.0  3
 B9S  Var_22    H18  C66  S62  N55    62.48  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
 B9S  chir_01  C71  C74  O74  C69  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
 B9S  plan-1  C1   0.020
 B9S  plan-1  C2   0.020
 B9S  plan-1  C3   0.020
 B9S  plan-1  C4   0.020
 B9S  plan-1  C5   0.020
 B9S  plan-1  C6   0.020
 B9S  plan-1  C15  0.020
 B9S  plan-1  F13  0.020
 B9S  plan-1  H1   0.020
 B9S  plan-1  H2   0.020
 B9S  plan-1  H3   0.020
 B9S  plan-1  H4   0.020
 B9S  plan-2  C21  0.020
 B9S  plan-2  C23  0.020
 B9S  plan-2  C24  0.020
 B9S  plan-2  C25  0.020
 B9S  plan-2  C26  0.020
 B9S  plan-2  C27  0.020
 B9S  plan-2  C34  0.020
 B9S  plan-2  C19  0.020
 B9S  plan-2  C42  0.020
 B9S  plan-2  H7   0.020
 B9S  plan-2  H8   0.020
 B9S  plan-2  H9   0.020
 B9S  plan-3  C24  0.020
 B9S  plan-3  C42  0.020
 B9S  plan-3  C44  0.020
 B9S  plan-3  C45  0.020
 B9S  plan-3  C53  0.020
 B9S  plan-3  C56  0.020
 B9S  plan-3  N46  0.020
 B9S  plan-3  N47  0.020
 B9S  plan-3  C69  0.020

