# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 23:11:28 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)N1CCc2n(C[C@@H](O)CN3CCCCC3)nc(c4ccc(c(SCCN5CCC(F)CC5)c4)C(F)(F)F)c2C1
#
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
 B9Y  B9Y  1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one  ligand  84  43  .  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_B9Y
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
 B9Y  C17  C  CH2   0  -0.595   3.9159  -0.7719  -0.2352
 B9Y  C15  C  CH2   0  -0.259   5.1062  -1.7067  -0.4332
 B9Y  C1   C  CH2   0  -0.494   5.1549  -5.4544  -0.2829
 B9Y  C6   C  CH2   0  -0.289   5.6024  -4.0491  -0.6586
 B9Y  C4   C  CH2   0  -0.295   4.8767  -3.1804   1.4553
 B9Y  C3   C  CH2   0  -0.492   4.3979  -4.5508   1.9106
 B9Y  C2   C  CH1   0   0.176   5.1493  -5.6651   1.2156
 B9Y  C21  C  CR6   0  -0.069   3.0072   1.8799  -0.5116
 B9Y  C23  C  CR16  0  -0.305   1.8069   1.3459  -0.0633
 B9Y  C24  C  CR6   0   0.105   0.6652   2.1335   0.1026
 B9Y  C25  C  CR16  0  -0.354   0.7454   3.4906  -0.1906
 B9Y  C26  C  CR16  0  -0.263   1.9370   4.0371  -0.6355
 B9Y  C27  C  CR6   0  -0.239   3.0699   3.2560  -0.8004
 B9Y  C34  C  CT    0   1.063   4.3387   3.8858  -1.2856
 B9Y  C42  C  CR5   0   0.263  -0.5738   1.5114   0.5756
 B9Y  C44  C  CR5   0  -0.224  -1.7387   2.0948   1.1253
 B9Y  C45  C  CR5   0   0.436  -2.5404   1.0250   1.4432
 B9Y  C53  C  CH2   0  -0.509  -3.8589   1.1114   2.1242
 B9Y  C54  C  CH2   0  -0.352  -3.9265   2.4922   2.7744
 B9Y  C56  C  CH2   0  -0.358  -2.1469   3.5053   1.4189
 B9Y  C64  C  CH1   0  -0.014  -3.2861  -1.7936  -0.0129
 B9Y  C68  C  CH2   0  -0.292  -3.8521  -3.1927   0.2170
 B9Y  C72  C  CH2   0  -0.285  -5.8614  -2.9148  -1.0903
 B9Y  C73  C  CH2   0  -0.436  -6.6554  -3.4317  -2.2814
 B9Y  C74  C  CH2   0  -0.438  -6.9972  -4.9055  -2.1120
 B9Y  C75  C  CH2   0  -0.439  -5.7269  -5.6971  -1.8317
 B9Y  C76  C  CH2   0  -0.276  -4.9722  -5.0994  -0.6550
 B9Y  C87  C  CH2   0  -0.281  -5.8723   4.2546   1.6439
 B9Y  F13  F  F     0  -0.393   6.4774  -5.6686   1.6767
 B9Y  F36  F  F     0  -0.298   4.2075   5.1974  -1.4982
 B9Y  F38  F  F     0  -0.316   5.3432   3.7365  -0.4086
 B9Y  F40  F  F     0  -0.316   4.7583   3.3472  -2.4406
 B9Y  N46  N  NR5   0  -0.341  -1.8728  -0.0881   1.0792
 B9Y  N47  N  N     0  -0.306  -0.6916   0.1898   0.5519
 B9Y  N5   N  NT    0  -0.425   4.7846  -3.0482   0.0091
 B9Y  N55  N  NT    0  -0.472  -3.5430   3.5255   1.8285
 B9Y  N70  N  NT    0  -0.411  -4.6551  -3.6970  -0.8754
 B9Y  O66  O  OH1   0  -0.650  -2.6520  -1.6430  -1.2542
 B9Y  O85  O  O     0  -0.489  -4.0667   5.1968   0.4010
 B9Y  O89  O  OH1   0  -0.656  -6.6117   5.1603   0.8806
 B9Y  S19  S  S2    0   0.051   4.4485   0.8892  -0.7204
 B9Y  H1   H  HCH2  0   0.282   3.0845  -1.1010  -0.8586
 B9Y  H2   H  HCH2  0   0.282   3.5904  -0.7562   0.8055
 B9Y  H3   H  HCH2  0   0.254   5.3474  -1.7376  -1.4977
 B9Y  H4   H  HCH2  0   0.215   5.9953  -1.3074   0.0815
 B9Y  H5   H  HCH2  0   0.236   4.1381  -5.6216  -0.6475
 B9Y  H6   H  HCH2  0   0.250   5.7932  -6.1941  -0.7705
 B9Y  H7   H  HCH2  0   0.199   6.6730  -3.9228  -0.4276
 B9Y  H8   H  HCH2  0   0.245   5.5003  -3.9203  -1.7379
 B9Y  H9   H  HCH2  0   0.243   4.2575  -2.4183   1.9312
 B9Y  H10  H  HCH2  0   0.202   5.9073  -3.0036   1.8063
 B9Y  H11  H  HCH2  0   0.250   4.4953  -4.6407   2.9946
 B9Y  H12  H  HCH2  0   0.236   3.3361  -4.6622   1.6765
 B9Y  H13  H  HCH1  0   0.225   4.7266  -6.6395   1.4706
 B9Y  H14  H  HCR6  0   0.273   1.7330   0.2951   0.1729
 B9Y  H15  H  HCR6  0   0.256  -0.1120   4.1395  -0.0983
 B9Y  H16  H  HCR6  0   0.275   1.9653   5.0943  -0.8576
 B9Y  H17  H  HCH2  0   0.269  -4.6837   0.9845   1.4165
 B9Y  H18  H  HCH2  0   0.274  -3.9708   0.3418   2.8912
 B9Y  H19  H  HCH2  0   0.285  -4.9175   2.6787   3.1769
 B9Y  H20  H  HCH2  0   0.276  -3.2358   2.5289   3.6204
 B9Y  H21  H  HCH2  0   0.265  -1.5207   3.9369   2.2081
 B9Y  H22  H  HCH2  0   0.274  -2.0479   4.1483   0.5475
 B9Y  H23  H  HCH2  0   0.266  -2.8628  -1.5905   2.1001
 B9Y  H24  H  HCH2  0   0.279  -1.4768  -2.1015   1.1474
 B9Y  H25  H  HCH1  0   0.241  -4.1038  -1.0657  -0.0112
 B9Y  H26  H  HCH2  0   0.237  -3.0167  -3.8878   0.3627
 B9Y  H27  H  HCH2  0   0.201  -4.4103  -3.1816   1.1706
 B9Y  H29  H  HCH2  0   0.182  -6.5056  -2.9241  -0.1915
 B9Y  H30  H  HCH2  0   0.230  -7.5601  -2.8305  -2.3947
 B9Y  H31  H  HCH2  0   0.215  -6.0640  -3.2939  -3.1918
 B9Y  H32  H  HCH2  0   0.210  -7.6920  -5.0247  -1.2736
 B9Y  H33  H  HCH2  0   0.230  -7.5059  -5.2898  -2.9989
 B9Y  H34  H  HCH2  0   0.230  -5.9580  -6.7426  -1.6160
 B9Y  H35  H  HCH2  0   0.214  -5.0826  -5.6871  -2.7160
 B9Y  H36  H  HCH2  0   0.182  -5.5740  -5.2324   0.2632
 B9Y  H37  H  HCH2  0   0.233  -4.0381  -5.6442  -0.4956
 B9Y  H38  H  HCH2  0   0.234  -6.2098   3.2195   1.4971
 B9Y  H39  H  HCH2  0   0.241  -5.9524   4.4593   2.7203
 B9Y  H42  H  HOH1  0   0.445  -2.0566  -2.3878  -1.3912
 B9Y  H43  H  HOH1  0   0.460  -7.5301   5.0842   1.1548
 B9Y  C62  C  CH2   0  -0.316  -2.3503  -1.4484   1.1472
 B9Y  C83  C  C     0   0.523  -4.4125   4.3699   1.2276
 B9Y  H28  H  HCH2  0   0.239  -5.5911  -1.8734  -1.2716

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
 B9Y  F38  C34  single    1.342  0.020  1.342
 B9Y  F36  C34  single    1.335  0.020  1.335
 B9Y  F40  C34  single    1.342  0.020  1.342
 B9Y  C34  C27  single    1.497  0.020  1.497
 B9Y  S19  C21  single    1.761  0.020  1.761
 B9Y  S19  C17  single    1.811  0.020  1.811
 B9Y  C27  C26  aromatic  1.386  0.020  1.386
 B9Y  C27  C21  aromatic  1.408  0.020  1.408
 B9Y  F13  C2   single    1.406  0.020  1.406
 B9Y  C26  C25  aromatic  1.384  0.020  1.384
 B9Y  C21  C23  aromatic  1.388  0.020  1.388
 B9Y  C15  C17  single    1.526  0.020  1.526
 B9Y  C15  N5   single    1.449  0.020  1.449
 B9Y  C6   N5   single    1.455  0.020  1.455
 B9Y  C6   C1   single    1.522  0.020  1.522
 B9Y  C4   N5   single    1.455  0.020  1.455
 B9Y  C4   C3   single    1.521  0.020  1.521
 B9Y  C1   C2   single    1.513  0.020  1.513
 B9Y  C2   C3   single    1.513  0.020  1.513
 B9Y  C25  C24  aromatic  1.391  0.020  1.391
 B9Y  C23  C24  aromatic  1.397  0.020  1.397
 B9Y  C24  C42  single    1.465  0.020  1.465
 B9Y  C42  N47  aromatic  1.327  0.020  1.327
 B9Y  C42  C44  aromatic  1.414  0.020  1.414
 B9Y  N47  N46  aromatic  1.323  0.020  1.323
 B9Y  C56  C44  single    1.497  0.020  1.497
 B9Y  C56  N55  single    1.455  0.020  1.455
 B9Y  O85  C83  double    1.219  0.020  1.219
 B9Y  C44  C45  aromatic  1.374  0.020  1.374
 B9Y  C76  C75  single    1.520  0.020  1.520
 B9Y  C76  N70  single    1.455  0.020  1.455
 B9Y  C83  N55  single    1.353  0.020  1.353
 B9Y  C83  C87  single    1.522  0.020  1.522
 B9Y  N55  C54  single    1.452  0.020  1.452
 B9Y  N46  C45  aromatic  1.348  0.020  1.348
 B9Y  N46  C62  single    1.443  0.020  1.443
 B9Y  C75  C74  single    1.523  0.020  1.523
 B9Y  C45  C53  single    1.486  0.020  1.486
 B9Y  C68  N70  single    1.447  0.020  1.447
 B9Y  C68  C64  single    1.527  0.020  1.527
 B9Y  N70  C72  single    1.454  0.020  1.454
 B9Y  C62  C64  single    1.530  0.020  1.530
 B9Y  O89  C87  single    1.396  0.020  1.396
 B9Y  C54  C53  single    1.528  0.020  1.528
 B9Y  C74  C73  single    1.522  0.020  1.522
 B9Y  C64  O66  single    1.402  0.020  1.402
 B9Y  C72  C73  single    1.522  0.020  1.522
 B9Y  C17  H1   single    0.970  0.020  1.090
 B9Y  C17  H2   single    0.970  0.020  1.090
 B9Y  C15  H3   single    0.970  0.020  1.090
 B9Y  C15  H4   single    0.970  0.020  1.090
 B9Y  C1   H5   single    0.970  0.020  1.090
 B9Y  C1   H6   single    0.970  0.020  1.090
 B9Y  C6   H7   single    0.970  0.020  1.090
 B9Y  C6   H8   single    0.970  0.020  1.090
 B9Y  C4   H9   single    0.970  0.020  1.090
 B9Y  C4   H10  single    0.970  0.020  1.090
 B9Y  C3   H11  single    0.970  0.020  1.090
 B9Y  C3   H12  single    0.970  0.020  1.090
 B9Y  C2   H13  single    0.970  0.020  1.090
 B9Y  C23  H14  single    0.930  0.020  1.080
 B9Y  C25  H15  single    0.930  0.020  1.080
 B9Y  C26  H16  single    0.930  0.020  1.080
 B9Y  C53  H17  single    0.970  0.020  1.090
 B9Y  C53  H18  single    0.970  0.020  1.090
 B9Y  C54  H19  single    0.970  0.020  1.090
 B9Y  C54  H20  single    0.970  0.020  1.090
 B9Y  C56  H21  single    0.970  0.020  1.090
 B9Y  C56  H22  single    0.970  0.020  1.090
 B9Y  C62  H23  single    0.970  0.020  1.090
 B9Y  C62  H24  single    0.970  0.020  1.090
 B9Y  C64  H25  single    0.970  0.020  1.090
 B9Y  C68  H26  single    0.970  0.020  1.090
 B9Y  C68  H27  single    0.970  0.020  1.090
 B9Y  C72  H28  single    0.970  0.020  1.090
 B9Y  C72  H29  single    0.970  0.020  1.090
 B9Y  C73  H30  single    0.970  0.020  1.090
 B9Y  C73  H31  single    0.970  0.020  1.090
 B9Y  C74  H32  single    0.970  0.020  1.090
 B9Y  C74  H33  single    0.970  0.020  1.090
 B9Y  C75  H34  single    0.970  0.020  1.090
 B9Y  C75  H35  single    0.970  0.020  1.090
 B9Y  C76  H36  single    0.970  0.020  1.090
 B9Y  C76  H37  single    0.970  0.020  1.090
 B9Y  C87  H38  single    0.970  0.020  1.090
 B9Y  C87  H39  single    0.970  0.020  1.090
 B9Y  O66  H42  single    0.850  0.020  0.980
 B9Y  O89  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
 B9Y  H2   C17  H1   108.81  3.000
 B9Y  H2   C17  S19  109.29  3.000
 B9Y  H1   C17  S19  110.37  3.000
 B9Y  H2   C17  C15  111.43  3.000
 B9Y  H1   C17  C15  109.61  3.000
 B9Y  S19  C17  C15  107.32  3.000
 B9Y  H4   C15  H3   106.70  3.000
 B9Y  H4   C15  N5   111.84  3.000
 B9Y  H3   C15  N5   108.69  3.000
 B9Y  H4   C15  C17  110.28  3.000
 B9Y  H3   C15  C17  108.42  3.000
 B9Y  N5   C15  C17  110.75  3.000
 B9Y  H6   C1   H5   106.93  3.000
 B9Y  H6   C1   C2   110.49  3.000
 B9Y  H5   C1   C2   107.80  3.000
 B9Y  H6   C1   C6   110.08  3.000
 B9Y  H5   C1   C6   109.42  3.000
 B9Y  C2   C1   C6   111.97  3.000
 B9Y  H8   C6   H7   106.53  3.000
 B9Y  H8   C6   N5   108.66  3.000
 B9Y  H7   C6   N5   111.78  3.000
 B9Y  H8   C6   C1   108.99  3.000
 B9Y  H7   C6   C1   109.86  3.000
 B9Y  N5   C6   C1   110.89  3.000
 B9Y  H10  C4   H9   106.23  3.000
 B9Y  H10  C4   N5   111.15  3.000
 B9Y  H9   C4   N5   109.52  3.000
 B9Y  H10  C4   C3   110.07  3.000
 B9Y  H9   C4   C3   108.66  3.000
 B9Y  N5   C4   C3   111.06  3.000
 B9Y  H12  C3   H11  106.91  3.000
 B9Y  H12  C3   C2   108.00  3.000
 B9Y  H11  C3   C2   110.55  3.000
 B9Y  H12  C3   C4   109.48  3.000
 B9Y  H11  C3   C4   110.07  3.000
 B9Y  C2   C3   C4   111.69  3.000
 B9Y  H13  C2   F13  106.67  3.000
 B9Y  H13  C2   C3   110.95  3.000
 B9Y  F13  C2   C3   108.68  3.000
 B9Y  H13  C2   C1   110.90  3.000
 B9Y  C3   C2   C1   110.74  3.000
 B9Y  F13  C2   C1   108.77  3.000
 B9Y  S19  C21  C27  119.28  3.000
 B9Y  C27  C21  C23  118.75  3.000
 B9Y  S19  C21  C23  121.97  3.000
 B9Y  H14  C23  C24  117.83  3.000
 B9Y  H14  C23  C21  120.28  3.000
 B9Y  C24  C23  C21  121.88  3.000
 B9Y  C42  C24  C25  122.09  3.000
 B9Y  C42  C24  C23  119.35  3.000
 B9Y  C25  C24  C23  118.56  3.000
 B9Y  H15  C25  C26  118.29  3.000
 B9Y  H15  C25  C24  121.53  3.000
 B9Y  C26  C25  C24  120.17  3.000
 B9Y  H16  C26  C27  120.36  3.000
 B9Y  H16  C26  C25  118.34  3.000
 B9Y  C27  C26  C25  121.29  3.000
 B9Y  C34  C27  C26  119.62  3.000
 B9Y  C26  C27  C21  119.35  3.000
 B9Y  C34  C27  C21  121.03  3.000
 B9Y  F40  C34  F38  106.49  3.000
 B9Y  F40  C34  F36  106.74  3.000
 B9Y  F38  C34  F36  106.67  3.000
 B9Y  F40  C34  C27  112.03  3.000
 B9Y  F36  C34  C27  112.43  3.000
 B9Y  F38  C34  C27  112.07  3.000
 B9Y  N47  C42  C44  110.16  3.000
 B9Y  C44  C42  C24  130.32  3.000
 B9Y  N47  C42  C24  119.49  3.000
 B9Y  C56  C44  C45  121.93  3.000
 B9Y  C45  C44  C42  104.44  3.000
 B9Y  C56  C44  C42  133.59  3.000
 B9Y  N46  C45  C53  127.66  3.000
 B9Y  C53  C45  C44  125.33  3.000
 B9Y  N46  C45  C44  106.94  3.000
 B9Y  H18  C53  H17  107.17  3.000
 B9Y  H18  C53  C54  109.48  3.000
 B9Y  H17  C53  C54  110.29  3.000
 B9Y  H18  C53  C45  111.81  3.000
 B9Y  H17  C53  C45  111.44  3.000
 B9Y  C54  C53  C45  106.66  3.000
 B9Y  H20  C54  H19  106.50  3.000
 B9Y  H20  C54  N55  108.27  3.000
 B9Y  H19  C54  N55  111.12  3.000
 B9Y  H20  C54  C53  109.39  3.000
 B9Y  H19  C54  C53  110.69  3.000
 B9Y  N55  C54  C53  110.74  3.000
 B9Y  H22  C56  H21  106.98  3.000
 B9Y  H22  C56  N55  107.74  3.000
 B9Y  H21  C56  N55  109.88  3.000
 B9Y  H22  C56  C44  112.03  3.000
 B9Y  H21  C56  C44  110.88  3.000
 B9Y  N55  C56  C44  109.26  3.000
 B9Y  H25  C64  O66  105.53  3.000
 B9Y  H25  C64  C68  109.40  3.000
 B9Y  O66  C64  C68  113.54  3.000
 B9Y  H25  C64  C62  107.80  3.000
 B9Y  O66  C64  C62  111.75  3.000
 B9Y  C68  C64  C62  108.62  3.000
 B9Y  H27  C68  H26  106.06  3.000
 B9Y  H27  C68  N70  112.01  3.000
 B9Y  H26  C68  N70  107.59  3.000
 B9Y  H27  C68  C64  107.94  3.000
 B9Y  H26  C68  C64  108.57  3.000
 B9Y  N70  C68  C64  114.30  3.000
 B9Y  H29  C72  H28  106.70  3.000
 B9Y  H29  C72  N70  111.02  3.000
 B9Y  H28  C72  N70  109.43  3.000
 B9Y  H29  C72  C73  109.23  3.000
 B9Y  H28  C72  C73  108.87  3.000
 B9Y  N70  C72  C73  111.46  3.000
 B9Y  H31  C73  H30  106.98  3.000
 B9Y  H31  C73  C74  109.62  3.000
 B9Y  H30  C73  C74  111.00  3.000
 B9Y  H31  C73  C72  109.05  3.000
 B9Y  H30  C73  C72  109.05  3.000
 B9Y  C74  C73  C72  111.03  3.000
 B9Y  H33  C74  H32  106.73  3.000
 B9Y  H33  C74  C75  110.80  3.000
 B9Y  H32  C74  C75  109.37  3.000
 B9Y  H33  C74  C73  110.78  3.000
 B9Y  H32  C74  C73  109.45  3.000
 B9Y  C75  C74  C73  109.66  3.000
 B9Y  H35  C75  H34  107.04  3.000
 B9Y  H35  C75  C76  109.25  3.000
 B9Y  H34  C75  C76  109.18  3.000
 B9Y  H35  C75  C74  109.73  3.000
 B9Y  H34  C75  C74  110.94  3.000
 B9Y  C76  C75  C74  110.62  3.000
 B9Y  H37  C76  H36  106.50  3.000
 B9Y  H37  C76  N70  108.44  3.000
 B9Y  H36  C76  N70  111.12  3.000
 B9Y  H37  C76  C75  109.95  3.000
 B9Y  H36  C76  C75  108.98  3.000
 B9Y  N70  C76  C75  111.72  3.000
 B9Y  H39  C87  H38  106.50  3.000
 B9Y  H39  C87  O89  112.10  3.000
 B9Y  H38  C87  O89  112.05  3.000
 B9Y  H39  C87  C83  108.89  3.000
 B9Y  H38  C87  C83  109.23  3.000
 B9Y  O89  C87  C83  108.01  3.000
 B9Y  N47  N46  C62  120.80  3.000
 B9Y  C62  N46  C45  126.99  3.000
 B9Y  N47  N46  C45  112.11  3.000
 B9Y  N46  N47  C42  106.34  3.000
 B9Y  C4   N5   C6   110.98  3.000
 B9Y  C4   N5   C15  111.93  3.000
 B9Y  C6   N5   C15  111.85  3.000
 B9Y  C83  N55  C56  120.01  3.000
 B9Y  C83  N55  C54  124.31  3.000
 B9Y  C56  N55  C54  115.26  3.000
 B9Y  C76  N70  C72  111.11  3.000
 B9Y  C72  N70  C68  112.63  3.000
 B9Y  C76  N70  C68  110.04  3.000
 B9Y  H42  O66  C64  108.81  3.000
 B9Y  H43  O89  C87  107.38  3.000
 B9Y  C21  S19  C17  104.09  3.000
 B9Y  H24  C62  H23  107.34  3.000
 B9Y  H24  C62  N46  107.42  3.000
 B9Y  H23  C62  N46  108.62  3.000
 B9Y  H24  C62  C64  110.79  3.000
 B9Y  H23  C62  C64  110.21  3.000
 B9Y  N46  C62  C64  112.29  3.000
 B9Y  O85  C83  N55  122.84  3.000
 B9Y  N55  C83  C87  116.58  3.000
 B9Y  O85  C83  C87  120.58  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
 B9Y  CONST_01  C25  C26  C27  C21     0.00   0.0  0
 B9Y  CONST_02  C25  C24  C23  C21     0.00   0.0  0
 B9Y  CONST_03  C42  C24  C23  C21   180.00   0.0  0
 B9Y  CONST_04  C26  C27  C21  C23     0.00   0.0  0
 B9Y  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 B9Y  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 B9Y  CONST_09  C27  C21  C23  C24     0.00   0.0  0
 B9Y  CONST_10  N46  N47  C42  C24   180.00   0.0  0
 B9Y  CONST_11  C45  C44  C42  C24   180.00   0.0  0
 B9Y  CONST_14  C42  C24  C25  C26   180.00   0.0  0
 B9Y  CONST_15  C45  N46  N47  C42     0.00   0.0  0
 B9Y  CONST_16  N46  C45  C44  C42     0.00   0.0  0
 B9Y  CONST_17  N46  N47  C42  C44     0.00   0.0  0
 B9Y  CONST_18  N47  N46  C45  C44     0.00   0.0  0
 B9Y  CONST_19  N47  C42  C44  C45     0.00   0.0  0
 B9Y  CONST_20  C56  C44  C42  C24     0.00   0.0  0
 B9Y  CONST_21  C34  C27  C21  C23   180.00   0.0  0
 B9Y  CONST_22  S19  C21  C23  C24   180.00   0.0  0
 B9Y  CONST_23  C34  C27  C26  C25   180.00   0.0  0
 B9Y  CONST_24  S19  C21  C27  C26   180.00   0.0  0
 B9Y  CONST_25  C62  N46  N47  C42   180.00   0.0  0
 B9Y  CONST_26  C62  N46  C45  C44   180.00   0.0  0
 B9Y  CONST_27  C62  N46  C45  C53     0.00   0.0  0
 B9Y  CONST_28  H16  C26  C27  C21   180.00   0.0  0
 B9Y  CONST_29  H15  C25  C24  C23   180.00   0.0  0
 B9Y  CONST_30  H14  C23  C24  C25   180.00   0.0  0
 B9Y  CONST_31  O85  C83  N55  C54   180.00   0.0  0
 B9Y  CONST_32  C87  C83  N55  C54     0.00   0.0  0
 B9Y  CONST_33  O85  C83  N55  C56     0.00   0.0  0
 B9Y  CONST_34  C87  C83  N55  C56   180.00   0.0  0
 B9Y  Var_01    C4   N5   C6   C1     59.84  30.0  1
 B9Y  Var_02    C3   C4   N5   C6    -60.12  30.0  1
 B9Y  Var_03    N5   C6   C1   C2    -55.23  30.0  1
 B9Y  Var_04    N5   C4   C3   C2     55.51  30.0  1
 B9Y  Var_05    N55  C56  C44  C42   172.63  30.0  1
 B9Y  Var_06    C54  N55  C56  C44    44.28  30.0  1
 B9Y  Var_07    C54  C53  C45  C44   -17.56  30.0  1
 B9Y  Var_08    N55  C54  C53  C45    48.58  30.0  1
 B9Y  Var_09    C56  N55  C54  C53   -67.33  30.0  1
 B9Y  Var_10    C75  C76  N70  C72    58.87  30.0  1
 B9Y  Var_11    C75  C74  C73  C72   -53.45  30.0  1
 B9Y  Var_12    C76  C75  C74  C73    53.49  30.0  1
 B9Y  Var_13    C76  N70  C72  C73   -58.44  30.0  1
 B9Y  Var_14    N70  C76  C75  C74   -56.69  30.0  1
 B9Y  Var_15    N70  C72  C73  C74    56.27  30.0  1
 B9Y  Var_16    C27  C21  S19  C17   179.74  30.0  2
 B9Y  Var_17    C6   N5   C15  C17   155.12  30.0  3
 B9Y  Var_18    F38  C34  C27  C21   -59.48  30.0  2
 B9Y  Var_19    C64  C62  N46  C45    79.07  30.0  2
 B9Y  Var_20    S19  C17  C15  N5    176.64  30.0  3
 B9Y  Var_21    O89  C87  C83  N55  -177.57  30.0  3
 B9Y  Var_22    H1   C17  S19  C21    58.78  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
 B9Y  chir_01  C2   F13  C1   C3   positiv
 B9Y  chir_02  C64  C68  C62  O66  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
 B9Y  plan-1  C21  0.020
 B9Y  plan-1  C23  0.020
 B9Y  plan-1  C24  0.020
 B9Y  plan-1  C25  0.020
 B9Y  plan-1  C26  0.020
 B9Y  plan-1  C27  0.020
 B9Y  plan-1  C34  0.020
 B9Y  plan-1  C42  0.020
 B9Y  plan-1  S19  0.020
 B9Y  plan-1  H14  0.020
 B9Y  plan-1  H15  0.020
 B9Y  plan-1  H16  0.020
 B9Y  plan-2  C24  0.020
 B9Y  plan-2  C42  0.020
 B9Y  plan-2  C44  0.020
 B9Y  plan-2  C45  0.020
 B9Y  plan-2  C53  0.020
 B9Y  plan-2  C56  0.020
 B9Y  plan-2  N46  0.020
 B9Y  plan-2  N47  0.020
 B9Y  plan-2  C62  0.020
 B9Y  plan-3  C54  0.020
 B9Y  plan-3  C56  0.020
 B9Y  plan-3  C87  0.020
 B9Y  plan-3  N55  0.020
 B9Y  plan-3  O85  0.020
 B9Y  plan-3  C83  0.020

