# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 13:08:21 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: "(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCN(CCSc2cc(ccc2C(F)(F)F)c3nn(C[C@@H](O)CN4CC[C@H](CC4)N5C[C@@H](O)CC5=O)c6CCN(Cc36)[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
 BCJ  BCJ  "(4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one"
  ligand  99  50  .  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_BCJ
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
 BCJ  N1   N  N     0  -0.305  -1.2790  -0.8750   1.4607
 BCJ  C2   C  CR5   0   0.255  -1.8767  -2.0169   1.1471
 BCJ  C3   C  CR5   0  -0.218  -1.0413  -3.1090   1.4682
 BCJ  C4   C  CR5   0   0.442   0.0869  -2.5358   2.0052
 BCJ  N5   N  NR5   0  -0.336  -0.1059  -1.2019   1.9803
 BCJ  C11  C  CH2   0  -0.515   1.2768  -3.2687   2.5141
 BCJ  C10  C  CH3   0  -0.777   1.0440  -7.5352   0.4864
 BCJ  C12  C  CH2   0  -0.331   0.8846  -4.7402   2.6553
 BCJ  C14  C  CH2   0  -0.372  -1.1759  -4.5911   1.3217
 BCJ  C20  C  CR6   0   0.101  -3.2111  -2.0033   0.5486
 BCJ  C22  C  CH2   0  -0.328   0.8225  -0.1743   2.3854
 BCJ  C24  C  CH1   0  -0.009   1.9217   0.0589   1.3453
 BCJ  C28  C  CH2   0  -0.287   2.8090   1.2054   1.8218
 BCJ  C31  C  CR16  0  -0.356  -4.0066  -3.1446   0.5064
 BCJ  C32  C  CR16  0  -0.264  -5.2621  -3.0977  -0.0747
 BCJ  C33  C  CR6   0  -0.230  -5.7618  -1.9196  -0.6099
 BCJ  C34  C  CR6   0  -0.086  -4.9754  -0.7560  -0.5675
 BCJ  C35  C  CR16  0  -0.289  -3.7114  -0.8208   0.0017
 BCJ  C42  C  CH2   0  -0.296   4.9726   0.4621   1.0699
 BCJ  C43  C  CH2   0  -0.432   6.0924   0.6938   0.0661
 BCJ  C44  C  CH1   0  -0.062   6.6872   2.0812   0.2779
 BCJ  C45  C  CH2   0  -0.439   5.5863   3.1343   0.2065
 BCJ  C46  C  CH2   0  -0.286   4.4776   2.7976   1.1920
 BCJ  C53  C  CT    0   1.063  -7.1426  -1.8953  -1.1884
 BCJ  C63  C  CH2   0  -0.593  -4.6492   2.0215  -0.3756
 BCJ  C65  C  CH2   0  -0.254  -5.3260   3.3609  -0.6508
 BCJ  C69  C  CH2   0  -0.283  -5.5439   5.5951   0.1864
 BCJ  C70  C  CH2   0  -0.418  -4.8987   6.6873   1.0248
 BCJ  C71  C  CH1   0  -0.237  -3.5572   7.1233   0.4450
 BCJ  C72  C  CH2   0  -0.416  -2.6879   5.8874   0.2395
 BCJ  C73  C  CH2   0  -0.287  -3.4080   4.8246  -0.5750
 BCJ  C80  C  CH3   0  -0.655  -2.8651   8.1575   1.3205
 BCJ  C84  C  CH2   0  -0.275   9.0669   2.8612  -0.0360
 BCJ  C85  C  CH1   0  -0.000  10.0397   2.7716  -1.2061
 BCJ  C86  C  CH2   0  -0.611   9.1168   2.9767  -2.4015
 BCJ  C87  C  C     0   0.542   7.7798   2.4400  -1.9339
 BCJ  F58  F  F     0  -0.317  -7.1565  -1.3993  -2.4356
 BCJ  F60  F  F     0  -0.299  -7.6886  -3.1123  -1.2540
 BCJ  F62  F  F     0  -0.313  -7.9780  -1.1376  -0.4638
 BCJ  N13  N  N     0  -0.599   0.1288  -5.2214   1.5011
 BCJ  N32  N  NT    0  -0.414   3.9347   1.4714   0.9513
 BCJ  N70  N  NT    0  -0.420  -4.6658   4.4439   0.0480
 BCJ  N85  N  NT    0  -0.480   7.8160   2.3739  -0.5892
 BCJ  O10  O  OS    0  -0.660   2.3362  -5.2753   0.2360
 BCJ  O14  O  OS    0  -0.661   0.1758  -5.5556  -1.0040
 BCJ  O28  O  OH1   0  -0.647   1.3914   0.2662   0.0642
 BCJ  O98  O  OH1   0  -0.669  10.6098   1.4821  -1.1946
 BCJ  S64  S  S2    0   0.048  -5.5868   0.7454  -1.2642
 BCJ  S98  S  S     0   1.348   0.9711  -5.7859   0.1943
 BCJ  H1   H  HCH2  0   0.270   2.1219  -3.1689   1.8292
 BCJ  H2   H  HCH2  0   0.273   1.6007  -2.8863   3.4851
 BCJ  H3   H  HCH3  0   0.291   0.0318  -7.9302   0.5163
 BCJ  H4   H  HCH3  0   0.298   1.6036  -7.9933  -0.3273
 BCJ  H5   H  HCH3  0   0.288   1.5462  -7.7228   1.4330
 BCJ  H6   H  HCH2  0   0.281   1.7615  -5.3618   2.8251
 BCJ  H7   H  HCH2  0   0.278   0.2376  -4.8669   3.5254
 BCJ  H8   H  HCH2  0   0.272  -1.8499  -5.0061   2.0775
 BCJ  H9   H  HCH2  0   0.282  -1.5871  -4.8665   0.3526
 BCJ  H10  H  HCH2  0   0.278   0.2417   0.7352   2.5450
 BCJ  H11  H  HCH2  0   0.270   1.2651  -0.4520   3.3433
 BCJ  H12  H  HCH1  0   0.240   2.5142  -0.8580   1.2684
 BCJ  H13  H  HCH2  0   0.240   2.1937   2.1107   1.8694
 BCJ  H14  H  HCH2  0   0.204   3.1309   1.0004   2.8577
 BCJ  H15  H  HCR6  0   0.270  -3.6762  -4.0766   0.9420
 BCJ  H16  H  HCR6  0   0.275  -5.8561  -4.0005  -0.0904
 BCJ  H17  H  HCR6  0   0.272  -3.0818   0.0570   0.0187
 BCJ  H18  H  HCH2  0   0.242   4.5467  -0.5270   0.8961
 BCJ  H19  H  HCH2  0   0.190   5.3967   0.4484   2.0909
 BCJ  H20  H  HCH2  0   0.238   6.8616  -0.0700   0.2002
 BCJ  H21  H  HCH2  0   0.235   5.7010   0.5956  -0.9468
 BCJ  H22  H  HCH1  0   0.240   7.0921   2.1013   1.2956
 BCJ  H23  H  HCH2  0   0.238   5.9894   4.1217   0.4443
 BCJ  H24  H  HCH2  0   0.231   5.1757   3.1784  -0.8041
 BCJ  H25  H  HCH2  0   0.189   4.8668   2.8949   2.2221
 BCJ  H26  H  HCH2  0   0.241   3.6721   3.5288   1.0937
 BCJ  H27  H  HCH2  0   0.278  -3.6146   2.0205  -0.7163
 BCJ  H28  H  HCH2  0   0.283  -4.6678   1.8068   0.6935
 BCJ  H29  H  HCH2  0   0.209  -5.3789   3.5398  -1.7379
 BCJ  H30  H  HCH2  0   0.248  -6.3567   3.3006  -0.2940
 BCJ  H32  H  HCH2  0   0.186  -5.8214   6.0093  -0.7993
 BCJ  H33  H  HCH2  0   0.228  -5.5829   7.5373   1.0898
 BCJ  H34  H  HCH2  0   0.210  -4.7510   6.3178   2.0458
 BCJ  H35  H  HCH1  0   0.210  -3.7456   7.5707  -0.5401
 BCJ  H36  H  HCH2  0   0.228  -1.7555   6.1549  -0.2650
 BCJ  H37  H  HCH2  0   0.211  -2.4133   5.4707   1.2150
 BCJ  H38  H  HCH2  0   0.189  -3.5727   5.1988  -1.6017
 BCJ  H39  H  HCH2  0   0.234  -2.7650   3.9474  -0.6621
 BCJ  H40  H  HCH3  0   0.225  -1.9153   8.4712   0.8839
 BCJ  H41  H  HCH3  0   0.225  -3.4815   9.0483   1.4540
 BCJ  H42  H  HCH3  0   0.213  -2.6545   7.7472   2.3111
 BCJ  H43  H  HCH2  0   0.258   9.3880   2.2527   0.8112
 BCJ  H44  H  HCH2  0   0.246   8.9709   3.8948   0.3119
 BCJ  H45  H  HCH1  0   0.237  10.8075   3.5483  -1.1384
 BCJ  H46  H  HCH2  0   0.276   8.9948   4.0426  -2.6174
 BCJ  H47  H  HCH2  0   0.277   9.4575   2.4958  -3.3192
 BCJ  H50  H  HOH1  0   0.444   0.9016   1.0961   0.0577
 BCJ  H51  H  HOH1  0   0.453  11.1633   1.3917  -1.9767
 BCJ  O96  O  O     0  -0.504   6.8330   2.1532  -2.6508
 BCJ  H31  H  HCH2  0   0.236  -6.4723   5.2686   0.6611

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
 BCJ  C86  C87  single    1.515  0.020  1.515
 BCJ  C86  C85  single    1.524  0.020  1.524
 BCJ  O98  C85  single    1.410  0.020  1.410
 BCJ  O96  C87  double    1.222  0.020  1.222
 BCJ  C87  N85  single    1.347  0.020  1.347
 BCJ  C85  C84  single    1.524  0.020  1.524
 BCJ  C84  N85  single    1.452  0.020  1.452
 BCJ  N85  C44  single    1.453  0.020  1.453
 BCJ  C43  C44  single    1.524  0.020  1.524
 BCJ  C43  C42  single    1.522  0.020  1.522
 BCJ  C44  C45  single    1.525  0.020  1.525
 BCJ  C42  N32  single    1.453  0.020  1.453
 BCJ  C45  C46  single    1.521  0.020  1.521
 BCJ  N32  C46  single    1.453  0.020  1.453
 BCJ  N32  C28  single    1.448  0.020  1.448
 BCJ  O28  C24  single    1.402  0.020  1.402
 BCJ  C24  C28  single    1.526  0.020  1.526
 BCJ  C24  C22  single    1.531  0.020  1.531
 BCJ  C11  C12  single    1.529  0.020  1.529
 BCJ  C11  C4   single    1.487  0.020  1.487
 BCJ  C22  N5   single    1.443  0.020  1.443
 BCJ  C12  N13  single    1.461  0.020  1.461
 BCJ  C80  C71  single    1.522  0.020  1.522
 BCJ  C71  C72  single    1.525  0.020  1.525
 BCJ  C71  C70  single    1.525  0.020  1.525
 BCJ  C4   N5   aromatic  1.348  0.020  1.348
 BCJ  C4   C3   aromatic  1.375  0.020  1.375
 BCJ  N5   N1   aromatic  1.324  0.020  1.324
 BCJ  C72  C73  single    1.520  0.020  1.520
 BCJ  O14  S98  double    1.457  0.020  1.457
 BCJ  N13  S98  single    1.654  0.020  1.654
 BCJ  N13  C14  single    1.460  0.020  1.460
 BCJ  C10  S98  single    1.775  0.020  1.775
 BCJ  C73  N70  single    1.454  0.020  1.454
 BCJ  C3   C14  single    1.495  0.020  1.495
 BCJ  C3   C2   aromatic  1.412  0.020  1.412
 BCJ  C70  C69  single    1.521  0.020  1.521
 BCJ  S98  O10  double    1.458  0.020  1.458
 BCJ  N1   C2   aromatic  1.326  0.020  1.326
 BCJ  C69  N70  single    1.455  0.020  1.455
 BCJ  C2   C20  single    1.462  0.020  1.462
 BCJ  N70  C65  single    1.448  0.020  1.448
 BCJ  C65  C63  single    1.526  0.020  1.526
 BCJ  C20  C35  aromatic  1.396  0.020  1.396
 BCJ  C20  C31  aromatic  1.392  0.020  1.392
 BCJ  C63  S64  single    1.816  0.020  1.816
 BCJ  C35  C34  aromatic  1.388  0.020  1.388
 BCJ  C31  C32  aromatic  1.384  0.020  1.384
 BCJ  C34  S64  single    1.764  0.020  1.764
 BCJ  C34  C33  aromatic  1.405  0.020  1.405
 BCJ  C32  C33  aromatic  1.387  0.020  1.387
 BCJ  C33  C53  single    1.497  0.020  1.497
 BCJ  F58  C53  single    1.342  0.020  1.342
 BCJ  C53  F60  single    1.336  0.020  1.336
 BCJ  C53  F62  single    1.341  0.020  1.341
 BCJ  C11  H1   single    0.970  0.020  1.090
 BCJ  C11  H2   single    0.970  0.020  1.090
 BCJ  C10  H3   single    0.970  0.020  1.090
 BCJ  C10  H4   single    0.970  0.020  1.090
 BCJ  C10  H5   single    0.970  0.020  1.090
 BCJ  C12  H6   single    0.970  0.020  1.090
 BCJ  C12  H7   single    0.970  0.020  1.090
 BCJ  C14  H8   single    0.970  0.020  1.090
 BCJ  C14  H9   single    0.970  0.020  1.090
 BCJ  C22  H10  single    0.970  0.020  1.090
 BCJ  C22  H11  single    0.970  0.020  1.090
 BCJ  C24  H12  single    0.970  0.020  1.090
 BCJ  C28  H13  single    0.970  0.020  1.090
 BCJ  C28  H14  single    0.970  0.020  1.090
 BCJ  C31  H15  single    0.930  0.020  1.080
 BCJ  C32  H16  single    0.930  0.020  1.080
 BCJ  C35  H17  single    0.930  0.020  1.080
 BCJ  C42  H18  single    0.970  0.020  1.090
 BCJ  C42  H19  single    0.970  0.020  1.090
 BCJ  C43  H20  single    0.970  0.020  1.090
 BCJ  C43  H21  single    0.970  0.020  1.090
 BCJ  C44  H22  single    0.970  0.020  1.090
 BCJ  C45  H23  single    0.970  0.020  1.090
 BCJ  C45  H24  single    0.970  0.020  1.090
 BCJ  C46  H25  single    0.970  0.020  1.090
 BCJ  C46  H26  single    0.970  0.020  1.090
 BCJ  C63  H27  single    0.970  0.020  1.090
 BCJ  C63  H28  single    0.970  0.020  1.090
 BCJ  C65  H29  single    0.970  0.020  1.090
 BCJ  C65  H30  single    0.970  0.020  1.090
 BCJ  C69  H31  single    0.970  0.020  1.090
 BCJ  C69  H32  single    0.970  0.020  1.090
 BCJ  C70  H33  single    0.970  0.020  1.090
 BCJ  C70  H34  single    0.970  0.020  1.090
 BCJ  C71  H35  single    0.970  0.020  1.090
 BCJ  C72  H36  single    0.970  0.020  1.090
 BCJ  C72  H37  single    0.970  0.020  1.090
 BCJ  C73  H38  single    0.970  0.020  1.090
 BCJ  C73  H39  single    0.970  0.020  1.090
 BCJ  C80  H40  single    0.970  0.020  1.090
 BCJ  C80  H41  single    0.970  0.020  1.090
 BCJ  C80  H42  single    0.970  0.020  1.090
 BCJ  C84  H43  single    0.970  0.020  1.090
 BCJ  C84  H44  single    0.970  0.020  1.090
 BCJ  C85  H45  single    0.970  0.020  1.090
 BCJ  C86  H46  single    0.970  0.020  1.090
 BCJ  C86  H47  single    0.970  0.020  1.090
 BCJ  O28  H50  single    0.850  0.020  0.980
 BCJ  O98  H51  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
 BCJ  N5   N1   C2   106.23  3.000
 BCJ  C20  C2   C3   129.80  3.000
 BCJ  C20  C2   N1   120.00  3.000
 BCJ  C3   C2   N1   110.21  3.000
 BCJ  C14  C3   C4   121.70  3.000
 BCJ  C14  C3   C2   133.71  3.000
 BCJ  C4   C3   C2   104.59  3.000
 BCJ  C11  C4   N5   127.48  3.000
 BCJ  N5   C4   C3   106.74  3.000
 BCJ  C11  C4   C3   125.79  3.000
 BCJ  C22  N5   C4   127.41  3.000
 BCJ  C4   N5   N1   112.23  3.000
 BCJ  C22  N5   N1   120.29  3.000
 BCJ  H2   C11  H1   107.21  3.000
 BCJ  H2   C11  C12  109.31  3.000
 BCJ  H1   C11  C12  110.13  3.000
 BCJ  H2   C11  C4   111.64  3.000
 BCJ  H1   C11  C4   111.06  3.000
 BCJ  C12  C11  C4   107.49  3.000
 BCJ  H5   C10  H4   109.91  3.000
 BCJ  H5   C10  H3   110.08  3.000
 BCJ  H4   C10  H3   110.26  3.000
 BCJ  H5   C10  S98  109.40  3.000
 BCJ  H4   C10  S98  108.23  3.000
 BCJ  H3   C10  S98  108.93  3.000
 BCJ  H7   C12  H6   106.68  3.000
 BCJ  H7   C12  N13  106.55  3.000
 BCJ  H6   C12  N13  110.61  3.000
 BCJ  H7   C12  C11  109.71  3.000
 BCJ  H6   C12  C11  110.94  3.000
 BCJ  N13  C12  C11  112.12  3.000
 BCJ  H9   C14  H8   106.64  3.000
 BCJ  H9   C14  N13  109.75  3.000
 BCJ  H8   C14  N13  107.56  3.000
 BCJ  H9   C14  C3   111.84  3.000
 BCJ  H8   C14  C3   111.32  3.000
 BCJ  N13  C14  C3   109.60  3.000
 BCJ  C35  C20  C31  118.56  3.000
 BCJ  C31  C20  C2   121.75  3.000
 BCJ  C35  C20  C2   119.69  3.000
 BCJ  H11  C22  H10  107.44  3.000
 BCJ  H11  C22  C24  110.11  3.000
 BCJ  H10  C22  C24  110.77  3.000
 BCJ  H11  C22  N5   109.04  3.000
 BCJ  H10  C22  N5   107.00  3.000
 BCJ  C24  C22  N5   112.31  3.000
 BCJ  H12  C24  O28  105.33  3.000
 BCJ  H12  C24  C28  109.67  3.000
 BCJ  O28  C24  C28  113.21  3.000
 BCJ  H12  C24  C22  107.98  3.000
 BCJ  C28  C24  C22  108.65  3.000
 BCJ  O28  C24  C22  111.82  3.000
 BCJ  H14  C28  H13  106.05  3.000
 BCJ  H14  C28  N32  111.82  3.000
 BCJ  H13  C28  N32  108.12  3.000
 BCJ  H14  C28  C24  108.84  3.000
 BCJ  H13  C28  C24  107.92  3.000
 BCJ  N32  C28  C24  113.73  3.000
 BCJ  H15  C31  C32  118.42  3.000
 BCJ  H15  C31  C20  121.35  3.000
 BCJ  C32  C31  C20  120.22  3.000
 BCJ  H16  C32  C33  120.39  3.000
 BCJ  H16  C32  C31  118.44  3.000
 BCJ  C33  C32  C31  121.16  3.000
 BCJ  C53  C33  C34  120.95  3.000
 BCJ  C53  C33  C32  119.68  3.000
 BCJ  C34  C33  C32  119.35  3.000
 BCJ  S64  C34  C35  121.15  3.000
 BCJ  S64  C34  C33  119.93  3.000
 BCJ  C35  C34  C33  118.91  3.000
 BCJ  H17  C35  C34  119.96  3.000
 BCJ  H17  C35  C20  118.25  3.000
 BCJ  C34  C35  C20  121.79  3.000
 BCJ  H19  C42  H18  106.60  3.000
 BCJ  H19  C42  N32  110.98  3.000
 BCJ  H18  C42  N32  109.75  3.000
 BCJ  H19  C42  C43  109.20  3.000
 BCJ  H18  C42  C43  108.68  3.000
 BCJ  N32  C42  C43  111.48  3.000
 BCJ  H21  C43  H20  107.69  3.000
 BCJ  H21  C43  C44  110.56  3.000
 BCJ  H20  C43  C44  110.16  3.000
 BCJ  H21  C43  C42  109.57  3.000
 BCJ  H20  C43  C42  109.32  3.000
 BCJ  C44  C43  C42  109.52  3.000
 BCJ  H22  C44  N85  105.28  3.000
 BCJ  H22  C44  C45  107.32  3.000
 BCJ  N85  C44  C45  113.18  3.000
 BCJ  H22  C44  C43  106.86  3.000
 BCJ  C45  C44  C43  109.90  3.000
 BCJ  N85  C44  C43  113.80  3.000
 BCJ  H24  C45  H23  107.68  3.000
 BCJ  H24  C45  C46  109.54  3.000
 BCJ  H23  C45  C46  109.15  3.000
 BCJ  H24  C45  C44  110.04  3.000
 BCJ  H23  C45  C44  110.33  3.000
 BCJ  C46  C45  C44  110.05  3.000
 BCJ  H26  C46  H25  106.53  3.000
 BCJ  H26  C46  N32  108.69  3.000
 BCJ  H25  C46  N32  111.48  3.000
 BCJ  H26  C46  C45  109.33  3.000
 BCJ  H25  C46  C45  109.12  3.000
 BCJ  N32  C46  C45  111.54  3.000
 BCJ  F62  C53  F60  106.67  3.000
 BCJ  F62  C53  F58  106.67  3.000
 BCJ  F60  C53  F58  106.67  3.000
 BCJ  F62  C53  C33  112.03  3.000
 BCJ  F60  C53  C33  112.41  3.000
 BCJ  F58  C53  C33  112.00  3.000
 BCJ  H28  C63  H27  108.82  3.000
 BCJ  H28  C63  S64  109.43  3.000
 BCJ  H27  C63  S64  109.68  3.000
 BCJ  H28  C63  C65  110.01  3.000
 BCJ  H27  C63  C65  111.46  3.000
 BCJ  S64  C63  C65  107.43  3.000
 BCJ  H30  C65  H29  106.60  3.000
 BCJ  H30  C65  N70  108.29  3.000
 BCJ  H29  C65  N70  112.10  3.000
 BCJ  H30  C65  C63  108.13  3.000
 BCJ  H29  C65  C63  109.97  3.000
 BCJ  N70  C65  C63  111.54  3.000
 BCJ  H32  C69  H31  106.64  3.000
 BCJ  H32  C69  N70  111.32  3.000
 BCJ  H31  C69  N70  108.53  3.000
 BCJ  H32  C69  C70  109.23  3.000
 BCJ  H31  C69  C70  109.61  3.000
 BCJ  N70  C69  C70  111.39  3.000
 BCJ  H34  C70  H33  106.93  3.000
 BCJ  H34  C70  C71  109.40  3.000
 BCJ  H33  C70  C71  110.54  3.000
 BCJ  H34  C70  C69  109.19  3.000
 BCJ  H33  C70  C69  109.01  3.000
 BCJ  C71  C70  C69  111.65  3.000
 BCJ  H35  C71  C80  108.50  3.000
 BCJ  H35  C71  C72  107.89  3.000
 BCJ  C80  C71  C72  111.66  3.000
 BCJ  H35  C71  C70  107.85  3.000
 BCJ  C72  C71  C70  108.72  3.000
 BCJ  C80  C71  C70  112.06  3.000
 BCJ  H37  C72  H36  106.86  3.000
 BCJ  H37  C72  C73  109.26  3.000
 BCJ  H36  C72  C73  109.14  3.000
 BCJ  H37  C72  C71  109.33  3.000
 BCJ  H36  C72  C71  110.49  3.000
 BCJ  C73  C72  C71  111.64  3.000
 BCJ  H39  C73  H38  106.61  3.000
 BCJ  H39  C73  N70  109.47  3.000
 BCJ  H38  C73  N70  110.97  3.000
 BCJ  H39  C73  C72  109.00  3.000
 BCJ  H38  C73  C72  109.36  3.000
 BCJ  N70  C73  C72  111.29  3.000
 BCJ  H42  C80  H41  107.72  3.000
 BCJ  H42  C80  H40  107.63  3.000
 BCJ  H41  C80  H40  107.80  3.000
 BCJ  H42  C80  C71  110.74  3.000
 BCJ  H41  C80  C71  111.61  3.000
 BCJ  H40  C80  C71  111.16  3.000
 BCJ  H44  C84  H43  107.79  3.000
 BCJ  H44  C84  N85  111.24  3.000
 BCJ  H43  C84  N85  111.23  3.000
 BCJ  H44  C84  C85  110.82  3.000
 BCJ  H43  C84  C85  112.04  3.000
 BCJ  N85  C84  C85  103.75  3.000
 BCJ  H45  C85  O98  111.41  3.000
 BCJ  H45  C85  C86  112.20  3.000
 BCJ  O98  C85  C86  111.98  3.000
 BCJ  H45  C85  C84  111.01  3.000
 BCJ  O98  C85  C84  107.79  3.000
 BCJ  C86  C85  C84  101.99  3.000
 BCJ  H47  C86  H46  107.35  3.000
 BCJ  H47  C86  C87  112.29  3.000
 BCJ  H46  C86  C87  107.92  3.000
 BCJ  H47  C86  C85  114.29  3.000
 BCJ  H46  C86  C85  110.69  3.000
 BCJ  C87  C86  C85  104.17  3.000
 BCJ  O96  C87  N85  126.53  3.000
 BCJ  N85  C87  C86  107.57  3.000
 BCJ  O96  C87  C86  125.88  3.000
 BCJ  S98  N13  C14  120.35  3.000
 BCJ  C14  N13  C12  114.65  3.000
 BCJ  S98  N13  C12  118.23  3.000
 BCJ  C46  N32  C42  110.71  3.000
 BCJ  C46  N32  C28  111.02  3.000
 BCJ  C42  N32  C28  112.26  3.000
 BCJ  C73  N70  C69  110.84  3.000
 BCJ  C69  N70  C65  111.25  3.000
 BCJ  C73  N70  C65  112.54  3.000
 BCJ  C87  N85  C84  112.77  3.000
 BCJ  C84  N85  C44  120.63  3.000
 BCJ  C87  N85  C44  125.79  3.000
 BCJ  H50  O28  C24  109.01  3.000
 BCJ  H51  O98  C85  108.17  3.000
 BCJ  C63  S64  C34  103.05  3.000
 BCJ  O14  S98  O10  118.64  3.000
 BCJ  O10  S98  N13  109.56  3.000
 BCJ  O14  S98  N13  108.54  3.000
 BCJ  O10  S98  C10  107.57  3.000
 BCJ  N13  S98  C10  103.13  3.000
 BCJ  O14  S98  C10  108.28  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
 BCJ  CONST_01  C3   C4   N5   N1      0.00   0.0  0
 BCJ  CONST_02  C4   C3   C2   N1      0.00   0.0  0
 BCJ  CONST_05  N5   C4   C3   C2      0.00   0.0  0
 BCJ  CONST_06  C4   N5   N1   C2      0.00   0.0  0
 BCJ  CONST_07  C34  C35  C20  C2    180.00   0.0  0
 BCJ  CONST_08  C32  C31  C20  C2    180.00   0.0  0
 BCJ  CONST_09  N5   N1   C2   C3      0.00   0.0  0
 BCJ  CONST_12  C20  C2   C3   C4    180.00   0.0  0
 BCJ  CONST_13  C20  C2   N1   N5    180.00   0.0  0
 BCJ  CONST_14  C33  C34  C35  C20     0.00   0.0  0
 BCJ  CONST_15  C33  C32  C31  C20     0.00   0.0  0
 BCJ  CONST_16  C34  C35  C20  C31     0.00   0.0  0
 BCJ  CONST_17  C34  C33  C32  C31     0.00   0.0  0
 BCJ  CONST_18  C35  C20  C31  C32     0.00   0.0  0
 BCJ  CONST_19  C35  C34  C33  C32     0.00   0.0  0
 BCJ  CONST_20  C20  C2   C3   C14     0.00   0.0  0
 BCJ  CONST_21  C86  C87  N85  C44   180.00   0.0  0
 BCJ  CONST_22  C86  C87  N85  C84     0.00   0.0  0
 BCJ  CONST_23  C22  N5   N1   C2    180.00   0.0  0
 BCJ  CONST_24  C22  N5   C4   C3    180.00   0.0  0
 BCJ  CONST_25  C22  N5   C4   C11     0.00   0.0  0
 BCJ  CONST_26  S64  C34  C35  C20   180.00   0.0  0
 BCJ  CONST_27  C53  C33  C32  C31   180.00   0.0  0
 BCJ  CONST_28  S64  C34  C33  C32   180.00   0.0  0
 BCJ  CONST_29  C53  C33  C34  C35   180.00   0.0  0
 BCJ  CONST_30  O96  C87  N85  C44     0.00   0.0  0
 BCJ  CONST_31  O96  C87  N85  C84   180.00   0.0  0
 BCJ  CONST_32  H17  C35  C20  C2      0.00   0.0  0
 BCJ  CONST_33  H15  C31  C20  C2      0.00   0.0  0
 BCJ  CONST_34  H16  C32  C31  C20   180.00   0.0  0
 BCJ  Var_01    N13  C14  C3   C2    165.34  30.0  1
 BCJ  Var_02    C12  C11  C4   C3    -13.81  30.0  1
 BCJ  Var_03    C12  N13  C14  C3     46.42  30.0  1
 BCJ  Var_04    N13  C12  C11  C4     44.05  30.0  1
 BCJ  Var_05    C14  N13  C12  C11   -65.09  30.0  1
 BCJ  Var_06    C45  C46  N32  C42    59.32  30.0  1
 BCJ  Var_07    C46  N32  C42  C43   -60.08  30.0  1
 BCJ  Var_08    C85  C84  N85  C44   169.13  30.0  1
 BCJ  Var_09    N32  C42  C43  C44    58.01  30.0  1
 BCJ  Var_10    N32  C46  C45  C44   -56.78  30.0  1
 BCJ  Var_11    C72  C73  N70  C69    59.08  30.0  1
 BCJ  Var_12    C73  N70  C69  C70   -58.97  30.0  1
 BCJ  Var_13    N70  C73  C72  C71   -56.94  30.0  1
 BCJ  Var_14    N70  C69  C70  C71    56.67  30.0  1
 BCJ  Var_15    N85  C87  C86  C85    17.85  30.0  1
 BCJ  Var_16    C24  C22  N5   N1   -100.12  30.0  3
 BCJ  Var_17    C42  N32  C28  C24   -74.00  30.0  2
 BCJ  Var_18    F58  C53  C33  C32  -127.52  30.0  2
 BCJ  Var_19    C65  C63  S64  C34  -166.64  30.0  1
 BCJ  Var_20    S64  C63  C65  N70   178.53  30.0  3
 BCJ  Var_21    H3   C10  S98  N13    61.07  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
 BCJ  chir_01  C24  O28  C28  C22  negativ
 BCJ  chir_02  C44  N85  C43  C45  positiv
 BCJ  chir_03  C71  C80  C72  C70  negativ
 BCJ  chir_04  C85  C86  O98  C84  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
 BCJ  plan-1  C2   0.020
 BCJ  plan-1  C20  0.020
 BCJ  plan-1  C31  0.020
 BCJ  plan-1  C32  0.020
 BCJ  plan-1  C33  0.020
 BCJ  plan-1  C34  0.020
 BCJ  plan-1  C35  0.020
 BCJ  plan-1  C53  0.020
 BCJ  plan-1  S64  0.020
 BCJ  plan-1  H15  0.020
 BCJ  plan-1  H16  0.020
 BCJ  plan-1  H17  0.020
 BCJ  plan-2  N1   0.020
 BCJ  plan-2  C2   0.020
 BCJ  plan-2  C3   0.020
 BCJ  plan-2  C4   0.020
 BCJ  plan-2  N5   0.020
 BCJ  plan-2  C11  0.020
 BCJ  plan-2  C14  0.020
 BCJ  plan-2  C20  0.020
 BCJ  plan-2  C22  0.020
 BCJ  plan-3  C44  0.020
 BCJ  plan-3  C84  0.020
 BCJ  plan-3  C86  0.020
 BCJ  plan-3  C87  0.020
 BCJ  plan-3  N85  0.020
 BCJ  plan-3  O96  0.020

