# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 01:45:28 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1CCN(CCCn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O)CC1
#
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
 BAJ  BAJ  1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine  ligand  91  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_BAJ
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
 BAJ  C19  C  CH2   0  -0.372  -4.3467   0.2789  -1.6144
 BAJ  C1   C  CR16  0  -0.298  -5.2384   5.0202  -1.0502
 BAJ  C15  C  CH2   0  -0.318  -5.1987   2.5420  -1.5281
 BAJ  C2   C  CR16  0  -0.398  -5.4980   6.1055  -0.2213
 BAJ  C21  C  CR6   0   0.162  -3.6529  -0.7784  -0.7909
 BAJ  C23  C  CR16  0  -0.348  -2.2755  -0.8755  -0.9133
 BAJ  C24  C  CR6   0   0.100  -1.5130  -1.7611  -0.1483
 BAJ  C25  C  CR16  0  -0.353  -2.1776  -2.5681   0.7686
 BAJ  C26  C  CR16  0  -0.258  -3.5552  -2.5003   0.8968
 BAJ  C27  C  CR6   0  -0.279  -4.3012  -1.6143   0.1313
 BAJ  C3   C  CR6   0   0.509  -5.9697   5.8619   1.0520
 BAJ  C34  C  CT    0   1.058  -5.7937  -1.6034   0.2846
 BAJ  C4   C  CR16  0  -0.397  -6.1883   4.5789   1.5197
 BAJ  C42  C  CR5   0   0.253  -0.0598  -1.8160  -0.3040
 BAJ  C46  C  CR5   0   0.451   2.0804  -2.3447  -0.2923
 BAJ  C47  C  CR5   0  -0.220   0.8497  -2.8180   0.0993
 BAJ  C5   C  CR16  0  -0.269  -5.9226   3.5113   0.6763
 BAJ  C53  C  CH2   0  -0.405   0.6900  -4.1618   0.7378
 BAJ  C55  C  CH2   0  -0.332   3.1410  -4.2349   0.8257
 BAJ  C56  C  CH2   0  -0.550   3.3825  -3.0332  -0.0912
 BAJ  C6   C  CR6   0   0.076  -5.4505   3.7157  -0.6194
 BAJ  C64  C  CH3   0  -0.801   1.6220  -5.2385  -2.2209
 BAJ  C72  C  CH2   0  -0.459   3.0986   0.9570  -0.5707
 BAJ  C74  C  CH2   0  -0.267   4.2669   1.7689  -1.1165
 BAJ  C78  C  CH2   0  -0.324   4.6529   3.0718   0.9218
 BAJ  C79  C  CH2   0  -0.450   6.0660   2.6261   1.2976
 BAJ  C80  C  CH1   0  -0.179   7.1248   3.4889   0.6033
 BAJ  C81  C  CH2   0  -0.450   6.8289   3.5214  -0.9004
 BAJ  C82  C  CH2   0  -0.317   5.3755   3.9146  -1.1732
 BAJ  C89  C  CT    0  -0.072   8.5845   3.0960   0.9525
 BAJ  C91  C  CH3   0  -0.649   9.5614   4.0224   0.2213
 BAJ  C93  C  CH3   0  -0.647   8.8179   3.2634   2.4570
 BAJ  C95  C  CH3   0  -0.655   8.8990   1.6501   0.5612
 BAJ  F36  F  F     0  -0.318  -6.4153  -1.9678  -0.8507
 BAJ  F38  F  F     0  -0.303  -6.2133  -2.4536   1.2289
 BAJ  F40  F  F     0  -0.308  -6.2762  -0.4003   0.6162
 BAJ  N17  N  NH1   0  -0.576  -4.4603   1.5017  -0.8422
 BAJ  N44  N  N     0  -0.307   0.5859  -0.8263  -0.9067
 BAJ  N45  N  NR5   0  -0.343   1.8672  -1.1614  -0.8982
 BAJ  N54  N  N     0  -0.572   1.9035  -4.9545   0.5318
 BAJ  N76  N  NT    0  -0.405   4.3896   3.0801  -0.5077
 BAJ  S62  S  S     0   1.345   1.8798  -6.0843  -0.6742
 BAJ  H1   H  HCH2  0   0.228  -3.7847   0.4122  -2.5500
 BAJ  H2   H  HCH2  0   0.245  -5.3481  -0.0302  -1.9145
 BAJ  H3   H  HCR6  0   0.260  -4.8626   5.2033  -2.0496
 BAJ  H4   H  HCH2  0   0.242  -6.1597   2.1168  -1.8365
 BAJ  H5   H  HCH2  0   0.219  -4.7111   2.8881  -2.4517
 BAJ  H6   H  HCR6  0   0.277  -5.3292   7.1186  -0.5620
 BAJ  H7   H  HCR6  0   0.254  -1.7771  -0.2396  -1.6352
 BAJ  H8   H  HCR6  0   0.270  -1.6354  -3.2472   1.4117
 BAJ  H9   H  HCR6  0   0.272  -4.0328  -3.1501   1.6162
 BAJ  H10  H  HCR6  0   0.276  -6.5588   4.4157   2.5234
 BAJ  H11  H  HCR6  0   0.258  -6.0812   2.5007   1.0293
 BAJ  H12  H  HCH2  0   0.287   0.5290  -4.0823   1.8171
 BAJ  H13  H  HCH2  0   0.281  -0.1733  -4.6979   0.3409
 BAJ  H14  H  HCH2  0   0.290   3.9829  -4.9204   0.8011
 BAJ  H15  H  HCH2  0   0.280   3.0455  -3.8883   1.8563
 BAJ  H16  H  HCH2  0   0.269   3.8203  -3.3423  -1.0450
 BAJ  H17  H  HCH2  0   0.287   4.1153  -2.3757   0.3821
 BAJ  H18  H  HCH3  0   0.286   2.4443  -4.5539  -2.4115
 BAJ  H19  H  HCH3  0   0.313   1.5850  -5.9946  -3.0036
 BAJ  H20  H  HCH3  0   0.292   0.6803  -4.6943  -2.1926
 BAJ  H21  H  HCH2  0   0.272   2.5335   0.0314  -2.4468
 BAJ  H22  H  HCH2  0   0.264   3.7820  -0.8329  -1.5658
 BAJ  H23  H  HCH2  0   0.240   2.1988   1.5754  -0.5396
 BAJ  H24  H  HCH2  0   0.237   3.2998   0.6202   0.4494
 BAJ  H25  H  HCH2  0   0.198   5.1786   1.1548  -1.0403
 BAJ  H26  H  HCH2  0   0.228   4.1067   1.9303  -2.1876
 BAJ  H27  H  HCH2  0   0.238   3.9141   2.4490   1.4286
 BAJ  H28  H  HCH2  0   0.224   4.4923   4.0911   1.2913
 BAJ  H29  H  HCH2  0   0.232   6.1672   2.6823   2.3838
 BAJ  H30  H  HCH2  0   0.218   6.2019   1.5730   1.0307
 BAJ  H31  H  HCH1  0   0.200   6.9894   4.5169   0.9730
 BAJ  H32  H  HCH2  0   0.232   7.4736   4.2434  -1.4058
 BAJ  H33  H  HCH2  0   0.218   7.0472   2.5484  -1.3513
 BAJ  H34  H  HCH2  0   0.222   5.2241   4.9459  -0.8331
 BAJ  H35  H  HCH2  0   0.231   5.1786   3.9103  -2.2486
 BAJ  H36  H  HCH3  0   0.225   9.5274   3.8882  -0.8606
 BAJ  H37  H  HCH3  0   0.218   9.3509   5.0737   0.4333
 BAJ  H38  H  HCH3  0   0.223  10.5870   3.8213   0.5386
 BAJ  H39  H  HCH3  0   0.223   9.8632   3.0698   2.7078
 BAJ  H40  H  HCH3  0   0.218   8.5836   4.2800   2.7834
 BAJ  H41  H  HCH3  0   0.224   8.2118   2.5767   3.0489
 BAJ  H42  H  HCH3  0   0.223   8.2917   0.9327   1.1149
 BAJ  H43  H  HCH3  0   0.223   8.7362   1.4738  -0.5031
 BAJ  H44  H  HCH3  0   0.224   9.9453   1.4195   0.7729
 BAJ  H45  H  HNH1  0   0.348  -3.5332   1.8424  -0.6152
 BAJ  C70  C  CH2   0  -0.298   2.8592  -0.2639  -1.4488
 BAJ  F13  F  F     0  -0.319  -6.2219   6.9025   1.8653
 BAJ  O66  O  OS    0  -0.665   0.7126  -6.9233  -0.4468
 BAJ  O68  O  OS    0  -0.663   3.2001  -6.6949  -0.7035

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
 BAJ  F13  C3   single    1.345  0.020  1.345
 BAJ  C3   C2   aromatic  1.380  0.020  1.380
 BAJ  C3   C4   aromatic  1.383  0.020  1.383
 BAJ  C2   C1   aromatic  1.390  0.020  1.390
 BAJ  C4   C5   aromatic  1.386  0.020  1.386
 BAJ  C1   C6   aromatic  1.390  0.020  1.390
 BAJ  C5   C6   aromatic  1.394  0.020  1.394
 BAJ  F36  C34  single    1.345  0.020  1.345
 BAJ  C6   C15  single    1.506  0.020  1.506
 BAJ  N17  C15  single    1.448  0.020  1.448
 BAJ  N17  C19  single    1.451  0.020  1.451
 BAJ  F40  C34  single    1.338  0.020  1.338
 BAJ  C34  F38  single    1.338  0.020  1.338
 BAJ  C34  C27  single    1.500  0.020  1.500
 BAJ  C91  C89  single    1.532  0.020  1.532
 BAJ  C19  C21  single    1.509  0.020  1.509
 BAJ  C27  C21  aromatic  1.403  0.020  1.403
 BAJ  C27  C26  aromatic  1.388  0.020  1.388
 BAJ  C21  C23  aromatic  1.386  0.020  1.386
 BAJ  C89  C95  single    1.531  0.020  1.531
 BAJ  C89  C93  single    1.532  0.020  1.532
 BAJ  C89  C80  single    1.551  0.020  1.551
 BAJ  C26  C25  aromatic  1.385  0.020  1.385
 BAJ  C81  C80  single    1.533  0.020  1.533
 BAJ  C81  C82  single    1.530  0.020  1.530
 BAJ  C23  C24  aromatic  1.397  0.020  1.397
 BAJ  C80  C79  single    1.532  0.020  1.532
 BAJ  C82  N76  single    1.453  0.020  1.453
 BAJ  C25  C24  aromatic  1.391  0.020  1.391
 BAJ  C24  C42  single    1.462  0.020  1.462
 BAJ  C79  C78  single    1.529  0.020  1.529
 BAJ  N76  C74  single    1.451  0.020  1.451
 BAJ  N76  C78  single    1.454  0.020  1.454
 BAJ  C42  N44  aromatic  1.327  0.020  1.327
 BAJ  C42  C47  aromatic  1.412  0.020  1.412
 BAJ  N44  N45  aromatic  1.324  0.020  1.324
 BAJ  C74  C72  single    1.524  0.020  1.524
 BAJ  C47  C53  single    1.496  0.020  1.496
 BAJ  C47  C46  aromatic  1.375  0.020  1.375
 BAJ  C53  N54  single    1.464  0.020  1.464
 BAJ  N45  C46  aromatic  1.346  0.020  1.346
 BAJ  N45  C70  single    1.447  0.020  1.447
 BAJ  C46  C56  single    1.487  0.020  1.487
 BAJ  C72  C70  single    1.523  0.020  1.523
 BAJ  N54  C55  single    1.461  0.020  1.461
 BAJ  N54  S62  single    1.653  0.020  1.653
 BAJ  C55  C56  single    1.531  0.020  1.531
 BAJ  C64  S62  single    1.782  0.020  1.782
 BAJ  O66  S62  double    1.455  0.020  1.455
 BAJ  S62  O68  double    1.455  0.020  1.455
 BAJ  C19  H1   single    0.970  0.020  1.090
 BAJ  C19  H2   single    0.970  0.020  1.090
 BAJ  C1   H3   single    0.930  0.020  1.080
 BAJ  C15  H4   single    0.970  0.020  1.090
 BAJ  C15  H5   single    0.970  0.020  1.090
 BAJ  C2   H6   single    0.930  0.020  1.080
 BAJ  C23  H7   single    0.930  0.020  1.080
 BAJ  C25  H8   single    0.930  0.020  1.080
 BAJ  C26  H9   single    0.930  0.020  1.080
 BAJ  C4   H10  single    0.930  0.020  1.080
 BAJ  C5   H11  single    0.930  0.020  1.080
 BAJ  C53  H12  single    0.970  0.020  1.090
 BAJ  C53  H13  single    0.970  0.020  1.090
 BAJ  C55  H14  single    0.970  0.020  1.090
 BAJ  C55  H15  single    0.970  0.020  1.090
 BAJ  C56  H16  single    0.970  0.020  1.090
 BAJ  C56  H17  single    0.970  0.020  1.090
 BAJ  C64  H18  single    0.970  0.020  1.090
 BAJ  C64  H19  single    0.970  0.020  1.090
 BAJ  C64  H20  single    0.970  0.020  1.090
 BAJ  C70  H21  single    0.970  0.020  1.090
 BAJ  C70  H22  single    0.970  0.020  1.090
 BAJ  C72  H23  single    0.970  0.020  1.090
 BAJ  C72  H24  single    0.970  0.020  1.090
 BAJ  C74  H25  single    0.970  0.020  1.090
 BAJ  C74  H26  single    0.970  0.020  1.090
 BAJ  C78  H27  single    0.970  0.020  1.090
 BAJ  C78  H28  single    0.970  0.020  1.090
 BAJ  C79  H29  single    0.970  0.020  1.090
 BAJ  C79  H30  single    0.970  0.020  1.090
 BAJ  C80  H31  single    0.970  0.020  1.090
 BAJ  C81  H32  single    0.970  0.020  1.090
 BAJ  C81  H33  single    0.970  0.020  1.090
 BAJ  C82  H34  single    0.970  0.020  1.090
 BAJ  C82  H35  single    0.970  0.020  1.090
 BAJ  C91  H36  single    0.970  0.020  1.090
 BAJ  C91  H37  single    0.970  0.020  1.090
 BAJ  C91  H38  single    0.970  0.020  1.090
 BAJ  C93  H39  single    0.970  0.020  1.090
 BAJ  C93  H40  single    0.970  0.020  1.090
 BAJ  C93  H41  single    0.970  0.020  1.090
 BAJ  C95  H42  single    0.970  0.020  1.090
 BAJ  C95  H43  single    0.970  0.020  1.090
 BAJ  C95  H44  single    0.970  0.020  1.090
 BAJ  N17  H45  single    0.890  0.020  1.040

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
 BAJ  H2   C19  H1   105.64  3.000
 BAJ  H2   C19  N17  108.28  3.000
 BAJ  H1   C19  N17  113.00  3.000
 BAJ  H2   C19  C21  111.96  3.000
 BAJ  H1   C19  C21  108.32  3.000
 BAJ  N17  C19  C21  109.64  3.000
 BAJ  H3   C1   C6   119.83  3.000
 BAJ  H3   C1   C2   118.88  3.000
 BAJ  C6   C1   C2   121.29  3.000
 BAJ  H5   C15  H4   105.94  3.000
 BAJ  H5   C15  N17  113.43  3.000
 BAJ  H4   C15  N17  107.56  3.000
 BAJ  H5   C15  C6   109.61  3.000
 BAJ  H4   C15  C6   109.02  3.000
 BAJ  N17  C15  C6   111.06  3.000
 BAJ  H6   C2   C3   120.61  3.000
 BAJ  H6   C2   C1   120.93  3.000
 BAJ  C3   C2   C1   118.45  3.000
 BAJ  C27  C21  C23  118.38  3.000
 BAJ  C23  C21  C19  117.24  3.000
 BAJ  C27  C21  C19  124.30  3.000
 BAJ  H7   C23  C24  119.07  3.000
 BAJ  H7   C23  C21  118.34  3.000
 BAJ  C24  C23  C21  122.59  3.000
 BAJ  C42  C24  C25  121.55  3.000
 BAJ  C42  C24  C23  120.53  3.000
 BAJ  C25  C24  C23  117.91  3.000
 BAJ  H8   C25  C26  118.32  3.000
 BAJ  H8   C25  C24  121.14  3.000
 BAJ  C26  C25  C24  120.53  3.000
 BAJ  H9   C26  C27  120.88  3.000
 BAJ  H9   C26  C25  118.15  3.000
 BAJ  C27  C26  C25  120.97  3.000
 BAJ  C34  C27  C26  118.87  3.000
 BAJ  C26  C27  C21  119.62  3.000
 BAJ  C34  C27  C21  121.49  3.000
 BAJ  F13  C3   C4   118.94  3.000
 BAJ  C4   C3   C2   122.00  3.000
 BAJ  F13  C3   C2   119.06  3.000
 BAJ  F40  C34  F38  106.46  3.000
 BAJ  F38  C34  F36  106.17  3.000
 BAJ  F40  C34  F36  106.63  3.000
 BAJ  F38  C34  C27  112.30  3.000
 BAJ  F40  C34  C27  113.00  3.000
 BAJ  F36  C34  C27  111.82  3.000
 BAJ  H10  C4   C5   120.92  3.000
 BAJ  H10  C4   C3   120.50  3.000
 BAJ  C5   C4   C3   118.58  3.000
 BAJ  N44  C42  C47  110.22  3.000
 BAJ  C47  C42  C24  129.51  3.000
 BAJ  N44  C42  C24  120.27  3.000
 BAJ  N45  C46  C56  127.35  3.000
 BAJ  C56  C46  C47  125.86  3.000
 BAJ  N45  C46  C47  106.79  3.000
 BAJ  C53  C47  C46  121.74  3.000
 BAJ  C46  C47  C42  104.53  3.000
 BAJ  C53  C47  C42  133.66  3.000
 BAJ  H11  C5   C6   119.32  3.000
 BAJ  H11  C5   C4   119.51  3.000
 BAJ  C6   C5   C4   121.16  3.000
 BAJ  H13  C53  H12  106.15  3.000
 BAJ  H13  C53  N54  109.79  3.000
 BAJ  H12  C53  N54  107.47  3.000
 BAJ  H13  C53  C47  111.75  3.000
 BAJ  H12  C53  C47  111.80  3.000
 BAJ  N54  C53  C47  109.73  3.000
 BAJ  H15  C55  H14  106.84  3.000
 BAJ  H15  C55  N54  105.80  3.000
 BAJ  H14  C55  N54  109.94  3.000
 BAJ  H15  C55  C56  109.28  3.000
 BAJ  H14  C55  C56  111.08  3.000
 BAJ  N54  C55  C56  113.56  3.000
 BAJ  H17  C56  H16  106.22  3.000
 BAJ  H17  C56  C55  108.59  3.000
 BAJ  H16  C56  C55  111.32  3.000
 BAJ  H17  C56  C46  111.55  3.000
 BAJ  H16  C56  C46  111.31  3.000
 BAJ  C55  C56  C46  107.85  3.000
 BAJ  C5   C6   C15  120.22  3.000
 BAJ  C15  C6   C1   121.27  3.000
 BAJ  C5   C6   C1   118.51  3.000
 BAJ  H20  C64  H19  109.67  3.000
 BAJ  H20  C64  H18  110.14  3.000
 BAJ  H19  C64  H18  109.70  3.000
 BAJ  H20  C64  S62  109.89  3.000
 BAJ  H19  C64  S62  107.42  3.000
 BAJ  H18  C64  S62  109.99  3.000
 BAJ  H24  C72  H23  107.43  3.000
 BAJ  H24  C72  C74  110.94  3.000
 BAJ  H23  C72  C74  109.89  3.000
 BAJ  H24  C72  C70  108.67  3.000
 BAJ  H23  C72  C70  109.93  3.000
 BAJ  C74  C72  C70  109.94  3.000
 BAJ  H26  C74  H25  105.72  3.000
 BAJ  H26  C74  N76  106.84  3.000
 BAJ  H25  C74  N76  113.87  3.000
 BAJ  H26  C74  C72  108.46  3.000
 BAJ  H25  C74  C72  108.22  3.000
 BAJ  N76  C74  C72  113.33  3.000
 BAJ  H28  C78  H27  105.96  3.000
 BAJ  H28  C78  N76  107.44  3.000
 BAJ  H27  C78  N76  109.72  3.000
 BAJ  H28  C78  C79  108.89  3.000
 BAJ  H27  C78  C79  110.20  3.000
 BAJ  N76  C78  C79  114.26  3.000
 BAJ  H30  C79  H29  106.29  3.000
 BAJ  H30  C79  C80  110.20  3.000
 BAJ  H29  C79  C80  110.96  3.000
 BAJ  H30  C79  C78  109.59  3.000
 BAJ  H29  C79  C78  108.37  3.000
 BAJ  C80  C79  C78  111.29  3.000
 BAJ  H31  C80  C89  106.06  3.000
 BAJ  H31  C80  C81  106.61  3.000
 BAJ  C89  C80  C81  114.07  3.000
 BAJ  H31  C80  C79  106.78  3.000
 BAJ  C81  C80  C79  108.85  3.000
 BAJ  C89  C80  C79  113.93  3.000
 BAJ  H33  C81  H32  106.23  3.000
 BAJ  H33  C81  C82  110.15  3.000
 BAJ  H32  C81  C82  107.96  3.000
 BAJ  H33  C81  C80  110.29  3.000
 BAJ  H32  C81  C80  110.74  3.000
 BAJ  C82  C81  C80  111.33  3.000
 BAJ  H35  C82  H34  106.50  3.000
 BAJ  H35  C82  N76  109.03  3.000
 BAJ  H34  C82  N76  107.72  3.000
 BAJ  H35  C82  C81  110.21  3.000
 BAJ  H34  C82  C81  108.52  3.000
 BAJ  N76  C82  C81  114.53  3.000
 BAJ  C95  C89  C93  108.85  3.000
 BAJ  C93  C89  C91  107.79  3.000
 BAJ  C95  C89  C91  108.55  3.000
 BAJ  C93  C89  C80  109.68  3.000
 BAJ  C95  C89  C80  112.02  3.000
 BAJ  C91  C89  C80  109.84  3.000
 BAJ  H38  C91  H37  107.56  3.000
 BAJ  H38  C91  H36  107.14  3.000
 BAJ  H37  C91  H36  107.74  3.000
 BAJ  H38  C91  C89  110.41  3.000
 BAJ  H37  C91  C89  111.48  3.000
 BAJ  H36  C91  C89  112.28  3.000
 BAJ  H41  C93  H40  107.73  3.000
 BAJ  H41  C93  H39  107.20  3.000
 BAJ  H40  C93  H39  107.54  3.000
 BAJ  H41  C93  C89  112.31  3.000
 BAJ  H40  C93  C89  111.24  3.000
 BAJ  H39  C93  C89  110.61  3.000
 BAJ  H44  C95  H43  107.33  3.000
 BAJ  H44  C95  H42  107.23  3.000
 BAJ  H43  C95  H42  107.81  3.000
 BAJ  H44  C95  C89  110.29  3.000
 BAJ  H43  C95  C89  111.80  3.000
 BAJ  H42  C95  C89  112.15  3.000
 BAJ  H45  N17  C15  109.32  3.000
 BAJ  H45  N17  C19  109.33  3.000
 BAJ  C15  N17  C19  113.16  3.000
 BAJ  N45  N44  C42  106.21  3.000
 BAJ  N44  N45  C70  120.26  3.000
 BAJ  C70  N45  C46  127.44  3.000
 BAJ  N44  N45  C46  112.24  3.000
 BAJ  S62  N54  C55  119.71  3.000
 BAJ  S62  N54  C53  117.44  3.000
 BAJ  C55  N54  C53  114.01  3.000
 BAJ  C82  N76  C78  109.31  3.000
 BAJ  C78  N76  C74  115.02  3.000
 BAJ  C82  N76  C74  112.60  3.000
 BAJ  O68  S62  O66  119.27  3.000
 BAJ  O68  S62  N54  106.77  3.000
 BAJ  O66  S62  N54  106.96  3.000
 BAJ  O68  S62  C64  108.24  3.000
 BAJ  O66  S62  C64  107.06  3.000
 BAJ  N54  S62  C64  108.12  3.000
 BAJ  H22  C70  H21  107.21  3.000
 BAJ  H22  C70  N45  107.30  3.000
 BAJ  H21  C70  N45  108.15  3.000
 BAJ  H22  C70  C72  110.32  3.000
 BAJ  H21  C70  C72  110.95  3.000
 BAJ  N45  C70  C72  112.69  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
 BAJ  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BAJ  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BAJ  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 BAJ  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 BAJ  CONST_05  C25  C26  C27  C21     0.00   0.0  0
 BAJ  CONST_06  C25  C24  C23  C21     0.00   0.0  0
 BAJ  CONST_07  C42  C24  C23  C21   180.00   0.0  0
 BAJ  CONST_08  C26  C27  C21  C23     0.00   0.0  0
 BAJ  CONST_09  C26  C25  C24  C23     0.00   0.0  0
 BAJ  CONST_12  C27  C21  C23  C24     0.00   0.0  0
 BAJ  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 BAJ  CONST_14  N45  N44  C42  C24   180.00   0.0  0
 BAJ  CONST_15  C46  C47  C42  C24   180.00   0.0  0
 BAJ  CONST_18  C42  C24  C25  C26   180.00   0.0  0
 BAJ  CONST_19  C6   C1   C2   C3      0.00   0.0  0
 BAJ  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 BAJ  CONST_21  C46  N45  N44  C42     0.00   0.0  0
 BAJ  CONST_22  N45  C46  C47  C42     0.00   0.0  0
 BAJ  CONST_23  N44  C42  C47  C46     0.00   0.0  0
 BAJ  CONST_24  N45  N44  C42  C47     0.00   0.0  0
 BAJ  CONST_25  N44  N45  C46  C47     0.00   0.0  0
 BAJ  CONST_26  C53  C47  C42  C24     0.00   0.0  0
 BAJ  CONST_27  C26  C27  C21  C19   180.00   0.0  0
 BAJ  CONST_28  C24  C23  C21  C19   180.00   0.0  0
 BAJ  CONST_29  F13  C3   C2   C1    180.00   0.0  0
 BAJ  CONST_30  C2   C1   C6   C15   180.00   0.0  0
 BAJ  CONST_31  C4   C5   C6   C15   180.00   0.0  0
 BAJ  CONST_32  C34  C27  C21  C23   180.00   0.0  0
 BAJ  CONST_33  C34  C27  C26  C25   180.00   0.0  0
 BAJ  CONST_34  C70  N45  N44  C42   180.00   0.0  0
 BAJ  CONST_35  C70  N45  C46  C47   180.00   0.0  0
 BAJ  CONST_36  F13  C3   C4   C5    180.00   0.0  0
 BAJ  CONST_37  C70  N45  C46  C56     0.00   0.0  0
 BAJ  CONST_38  H11  C5   C6   C1    180.00   0.0  0
 BAJ  CONST_39  H10  C4   C3   C2    180.00   0.0  0
 BAJ  CONST_40  H9   C26  C27  C21   180.00   0.0  0
 BAJ  CONST_41  H8   C25  C24  C23   180.00   0.0  0
 BAJ  CONST_42  H7   C23  C24  C25   180.00   0.0  0
 BAJ  CONST_43  H3   C1   C2   C3    180.00   0.0  0
 BAJ  CONST_44  H6   C2   C3   C4    180.00   0.0  0
 BAJ  Var_01    N54  C53  C47  C42   161.23  30.0  1
 BAJ  Var_02    N54  C55  C56  C46    40.52  30.0  1
 BAJ  Var_03    C55  N54  C53  C47    47.19  30.0  1
 BAJ  Var_04    C55  C56  C46  C47    -9.29  30.0  1
 BAJ  Var_05    C56  C55  N54  C53   -63.57  30.0  1
 BAJ  Var_06    C81  C82  N76  C78    55.50  30.0  1
 BAJ  Var_07    C82  N76  C78  C79   -55.84  30.0  1
 BAJ  Var_08    N76  C82  C81  C80   -55.37  30.0  1
 BAJ  Var_09    N76  C78  C79  C80    56.17  30.0  1
 BAJ  Var_10    N17  C15  C6   C1    134.24  30.0  2
 BAJ  Var_11    F36  C34  C27  C21    61.82  30.0  3
 BAJ  Var_12    N17  C19  C21  C23   -92.06  30.0  3
 BAJ  Var_13    C72  C70  N45  C46  -104.69  30.0  2
 BAJ  Var_14    C64  S62  N54  C53    61.83  30.0  3
 BAJ  Var_15    C6   C15  N17  C19   172.25  30.0  3
 BAJ  Var_16    C21  C19  N17  C15  -175.99  30.0  3
 BAJ  Var_17    N76  C74  C72  C70   168.14  30.0  1
 BAJ  Var_18    N45  C70  C72  C74   173.13  30.0  3
 BAJ  Var_19    H36  C91  C89  C80   -66.28  30.0  3
 BAJ  Var_20    H42  C95  C89  C80   -63.40  30.0  3
 BAJ  Var_21    H39  C93  C89  C80  -175.36  30.0  3
 BAJ  Var_22    H18  C64  S62  N54    61.96  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
 BAJ  chir_01  C80  C89  C81  C79  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
 BAJ  plan-1  C19  0.020
 BAJ  plan-1  C21  0.020
 BAJ  plan-1  C23  0.020
 BAJ  plan-1  C24  0.020
 BAJ  plan-1  C25  0.020
 BAJ  plan-1  C26  0.020
 BAJ  plan-1  C27  0.020
 BAJ  plan-1  C34  0.020
 BAJ  plan-1  C42  0.020
 BAJ  plan-1  H7   0.020
 BAJ  plan-1  H8   0.020
 BAJ  plan-1  H9   0.020
 BAJ  plan-2  C1   0.020
 BAJ  plan-2  C15  0.020
 BAJ  plan-2  C2   0.020
 BAJ  plan-2  C3   0.020
 BAJ  plan-2  C4   0.020
 BAJ  plan-2  C5   0.020
 BAJ  plan-2  C6   0.020
 BAJ  plan-2  H3   0.020
 BAJ  plan-2  H6   0.020
 BAJ  plan-2  H10  0.020
 BAJ  plan-2  H11  0.020
 BAJ  plan-2  F13  0.020
 BAJ  plan-3  C24  0.020
 BAJ  plan-3  C42  0.020
 BAJ  plan-3  C46  0.020
 BAJ  plan-3  C47  0.020
 BAJ  plan-3  C53  0.020
 BAJ  plan-3  C56  0.020
 BAJ  plan-3  N44  0.020
 BAJ  plan-3  N45  0.020
 BAJ  plan-3  C70  0.020

