# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  4 23:55:41 2022
#   Inital geometry file: a 255 line input string
#   Ligand name: N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
#
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
 XZM  XZM  N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide  ligand  104  64  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZM
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
 XZM  N1   N  NT    0  -0.438    6.4138  -12.4681  -3.6916
 XZM  N3   N  N     0  -0.504    3.6873  -19.2054  -5.0071
 XZM  C4   C  CR6   0  -0.017    7.2789  -14.7888  -3.7501
 XZM  C5   C  CR6   0   0.002    8.5389  -14.2956  -4.0804
 XZM  C6   C  CR16  0  -0.183    9.5708  -15.1795  -4.3862
 XZM  C7   C  CH2   0  -0.294    6.1469  -13.8600  -3.3890
 XZM  C8   C  CH2   0  -0.286    7.4983  -12.1099  -4.5864
 XZM  C10  C  CR5   0   0.344    5.4861  -11.5485  -3.3738
 XZM  C13  C  CR56  0  -0.305    1.9444  -19.2639  -3.4451
 XZM  C15  C  CR16  0  -0.260    0.7195  -19.7042  -2.9599
 XZM  C17  C  CR16  0  -0.319    0.5353  -21.1160  -4.9180
 XZM  C20  C  CR5   0   0.223    4.4438   -9.6222  -3.2401
 XZM  C21  C  C     0   0.538    4.3519   -8.1855  -3.5855
 XZM  C22  C  CR6   0  -0.259    1.3669   -5.6157  -3.0512
 XZM  C24  C  CR16  0  -0.350   -1.0270   -5.7649  -3.1219
 XZM  C26  C  CR6   0  -0.331    0.0595   -4.4578  -1.4131
 XZM  C28  C  CH1   0  -0.074   -3.5989   -5.3851  -1.7884
 XZM  C1   C  CR16  0  -0.253    9.3670  -16.5464  -4.3769
 XZM  C2   C  CR16  0  -0.302    8.1090  -17.0451  -4.0758
 XZM  C3   C  CR6   0   0.012    7.0705  -16.1754  -3.7636
 XZM  C9   C  CH2   0  -0.500    8.7616  -12.8143  -4.1389
 XZM  C11  C  C     0   0.538    5.7468  -16.7517  -3.3958
 XZM  O1   O  O     0  -0.406    5.1281  -16.4384  -2.3972
 XZM  N2   N  NH1   0  -0.776    5.2661  -17.6825  -4.2686
 XZM  C12  C  CR5   0   0.300    4.0810  -18.3574  -4.1236
 XZM  S1   S  S2    0   0.289    3.0364  -18.1058  -2.7459
 XZM  C14  C  CR56  0   0.449    2.4720  -19.7399  -4.6541
 XZM  C16  C  CR16  0  -0.216    0.0206  -20.6347  -3.7100
 XZM  C18  C  CR16  0  -0.321    1.7552  -20.6769  -5.3978
 XZM  S2   S  S2    0   0.236    4.1274  -11.9554  -2.3381
 XZM  C19  C  CR15  0  -0.508    3.5929  -10.3271  -2.4508
 XZM  N4   N  N     0  -0.480    5.5001  -10.3094  -3.7610
 XZM  O2   O  O     0  -0.414    5.2596   -7.5940  -4.1228
 XZM  N5   N  NC1   0  -0.831    3.1743   -7.5527  -3.2528
 XZM  S3   S  S     0   1.357    2.9300   -5.9562  -3.7625
 XZM  O3   O  OS    0  -0.597    2.8068   -5.9452  -5.2076
 XZM  O4   O  OS    0  -0.610    3.9344   -5.1296  -3.1240
 XZM  C23  C  CR16  0  -0.118    0.1912   -6.0591  -3.6670
 XZM  C25  C  CR6   0   0.435   -1.1541   -4.9807  -1.9474
 XZM  C27  C  CR16  0  -0.135    1.2971   -4.8037  -1.9413
 XZM  N6   N  NH1   0  -0.657   -2.3493   -4.7522  -1.4004
 XZM  C29  C  CH2   0  -0.586   -3.6147   -6.8769  -1.4391
 XZM  S4   S  S2    0   0.024   -3.3608   -7.2439   0.3197
 XZM  C30  C  CR6   0  -0.061   -1.5995   -7.1059   0.5019
 XZM  C31  C  CR16  0  -0.249   -0.7204   -7.8365  -0.2945
 XZM  C32  C  CR16  0  -0.283    0.6476   -7.7295  -0.0930
 XZM  C33  C  CR16  0  -0.280    1.1497   -6.9205   0.9179
 XZM  C34  C  CR16  0  -0.194    0.2736   -6.2053   1.7207
 XZM  C35  C  CR16  0  -0.178   -1.0971   -6.2936   1.5126
 XZM  C36  C  CH2   0  -0.495   -4.7326   -4.5843  -1.1562
 XZM  C37  C  CH2   0  -0.234   -6.1160   -5.0744  -1.5587
 XZM  N7   N  NT    0  -0.368   -7.1614   -4.1773  -1.1063
 XZM  C38  C  CH2   0  -0.304   -8.4522   -4.8391  -1.0341
 XZM  C39  C  CH2   0  -0.201   -9.5006   -3.8786  -0.5057
 XZM  O5   O  O2    0  -0.522   -9.5964   -2.7218  -1.3057
 XZM  C40  C  CH2   0  -0.186   -8.3502   -2.0695  -1.3926
 XZM  C41  C  CH2   0  -0.290   -7.2716   -2.9890  -1.9338
 XZM  S5   S  S     0   1.072    0.1076   -3.2481  -0.1475
 XZM  O6   O  OS    0  -0.569   -1.0923   -3.2510   0.6775
 XZM  O7   O  OS    0  -0.626    1.4214   -3.2162   0.4643
 XZM  C42  C  CT    0   0.752   -0.0210   -1.6826  -1.1390
 XZM  F1   F  F     0  -0.243   -1.1495   -1.6919  -1.8316
 XZM  F2   F  F     0  -0.394    1.0046   -1.5899  -1.9666
 XZM  F3   F  F     0  -0.080   -0.0204   -0.6507  -0.3150
 XZM  H1   H  HCR6  0   0.261   10.5450  -14.7805  -4.6425
 XZM  H2   H  HCH2  0   0.263    5.2323  -14.1814  -3.9022
 XZM  H3   H  HCH2  0   0.315    5.9567  -13.9564  -2.3146
 XZM  H4   H  HCH2  0   0.253    7.6299  -11.0318  -4.5493
 XZM  H5   H  HCH2  0   0.147    7.2541  -12.3797  -5.6196
 XZM  H6   H  HCR6  0   0.249    0.3192  -19.3325  -2.0258
 XZM  H7   H  HCR6  0   0.255   -0.0317  -21.8414  -5.4865
 XZM  H8   H  HCR6  0   0.297   -1.9125   -6.1310  -3.6203
 XZM  H9   H  HCH1  0   0.307   -3.7089   -5.3125  -2.8759
 XZM  H10  H  HCR6  0   0.257   10.1770  -17.2230  -4.6133
 XZM  H11  H  HCR6  0   0.264    7.9439  -18.1154  -4.0715
 XZM  H12  H  HCH2  0   0.273    9.5722  -12.5831  -4.8313
 XZM  H13  H  HCH2  0   0.245    9.0623  -12.4325  -3.1590
 XZM  H14  H  HNH1  0   0.422    5.7715  -17.8777  -5.1229
 XZM  H15  H  HCR6  0   0.260   -0.9365  -20.9932  -3.3552
 XZM  H16  H  HCR6  0   0.258    2.1554  -21.0448  -6.3337
 XZM  H17  H  HCR5  0   0.298    2.7109  -10.0055  -1.9198
 XZM  H18  H  HNC1  0   0.446    2.3392   -8.0897  -3.0490
 XZM  H19  H  HCR6  0   0.313    0.2279   -6.6477  -4.5746
 XZM  H20  H  HCR6  0   0.336    2.2021   -4.4262  -1.4849
 XZM  H21  H  HNH1  0   0.387   -2.3710   -4.2618  -0.5179
 XZM  H22  H  HCH2  0   0.289   -4.5820   -7.3103  -1.6955
 XZM  H23  H  HCH2  0   0.240   -2.8802   -7.4284  -2.0256
 XZM  H24  H  HCR6  0   0.273   -1.0972   -8.4904  -1.0706
 XZM  H25  H  HCR6  0   0.276    1.3235   -8.2962  -0.7190
 XZM  H26  H  HCR6  0   0.255    2.2180   -6.8441   1.0717
 XZM  H27  H  HCR6  0   0.209    0.6532   -5.5689   2.5095
 XZM  H28  H  HCR6  0   0.256   -1.7760   -5.7196   2.1293
 XZM  H29  H  HCH2  0   0.190   -4.6448   -4.6128  -0.0661
 XZM  H30  H  HCH2  0   0.284   -4.5967   -3.5432  -1.4580
 XZM  H31  H  HCH2  0   0.253   -6.2990   -6.0507  -1.1030
 XZM  H32  H  HCH2  0   0.086   -6.1605   -5.2299  -2.6507
 XZM  H34  H  HCH2  0   0.228   -8.3850   -5.6932  -0.3557
 XZM  H35  H  HCH2  0   0.171   -8.7710   -5.2292  -2.0162
 XZM  H36  H  HCH2  0   0.265  -10.4813   -4.3571  -0.5032
 XZM  H37  H  HCH2  0   0.238   -9.2527   -3.6095   0.5310
 XZM  H38  H  HCH2  0   0.211   -8.4755   -1.2118  -2.0552
 XZM  H39  H  HCH2  0   0.238   -8.0436   -1.6916  -0.4065
 XZM  H40  H  HCH2  0   0.236   -6.3276   -2.4403  -1.9401
 XZM  H41  H  HCH2  0   0.213   -7.4993   -3.2502  -2.9822

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
 XZM  C1   C6   aromatic  1.382  0.020  1.382
 XZM  C1   C2   aromatic  1.386  0.020  1.386
 XZM  C6   C5   aromatic  1.393  0.020  1.393
 XZM  C8   C9   single    1.514  0.020  1.514
 XZM  C8   N1   single    1.451  0.020  1.451
 XZM  C2   C3   aromatic  1.390  0.020  1.390
 XZM  C5   C9   single    1.499  0.020  1.499
 XZM  C5   C4   aromatic  1.393  0.020  1.393
 XZM  O3   S3   double    1.450  0.020  1.450
 XZM  C3   C4   aromatic  1.402  0.020  1.402
 XZM  C3   C11  single    1.490  0.020  1.490
 XZM  C4   C7   single    1.508  0.020  1.508
 XZM  N1   C7   single    1.449  0.020  1.449
 XZM  N1   C10  single    1.344  0.020  1.344
 XZM  O2   C21  double    1.209  0.020  1.209
 XZM  N4   C10  aromatic  1.298  0.020  1.298
 XZM  N4   C20  aromatic  1.364  0.020  1.364
 XZM  N2   C11  single    1.363  0.020  1.363
 XZM  N2   C12  single    1.372  0.020  1.372
 XZM  C10  S2   aromatic  1.756  0.020  1.756
 XZM  C11  O1   double    1.216  0.020  1.216
 XZM  C21  C20  single    1.481  0.020  1.481
 XZM  C21  N5   single    1.378  0.020  1.378
 XZM  C23  C24  aromatic  1.367  0.020  1.367
 XZM  C23  C22  aromatic  1.399  0.020  1.399
 XZM  C20  C19  aromatic  1.358  0.020  1.358
 XZM  N3   C12  aromatic  1.286  0.020  1.286
 XZM  N3   C14  aromatic  1.374  0.020  1.374
 XZM  N5   S3   single    1.694  0.020  1.694
 XZM  C24  C25  aromatic  1.418  0.020  1.418
 XZM  C12  S1   aromatic  1.747  0.020  1.747
 XZM  C29  C28  single    1.532  0.020  1.532
 XZM  C29  S4   single    1.815  0.020  1.815
 XZM  S3   C22  single    1.751  0.020  1.751
 XZM  S3   O4   double    1.449  0.020  1.449
 XZM  C31  C32  aromatic  1.387  0.020  1.387
 XZM  C31  C30  aromatic  1.393  0.020  1.393
 XZM  S2   C19  aromatic  1.718  0.020  1.718
 XZM  C32  C33  aromatic  1.389  0.020  1.389
 XZM  C22  C27  aromatic  1.377  0.020  1.377
 XZM  C14  C18  aromatic  1.395  0.020  1.395
 XZM  C14  C13  aromatic  1.402  0.020  1.402
 XZM  C18  C17  aromatic  1.382  0.020  1.382
 XZM  C28  C36  single    1.525  0.020  1.525
 XZM  C28  N6   single    1.453  0.020  1.453
 XZM  C38  C39  single    1.517  0.020  1.517
 XZM  C38  N7   single    1.452  0.020  1.452
 XZM  C37  N7   single    1.450  0.020  1.450
 XZM  C37  C36  single    1.522  0.020  1.522
 XZM  S4   C30  single    1.776  0.020  1.776
 XZM  C30  C35  aromatic  1.391  0.020  1.391
 XZM  S1   C13  aromatic  1.739  0.020  1.739
 XZM  C25  N6   single    1.334  0.020  1.334
 XZM  C25  C26  aromatic  1.425  0.020  1.425
 XZM  C39  O5   single    1.410  0.020  1.410
 XZM  C33  C34  aromatic  1.387  0.020  1.387
 XZM  C13  C15  aromatic  1.389  0.020  1.389
 XZM  N7   C41  single    1.452  0.020  1.452
 XZM  C17  C16  aromatic  1.399  0.020  1.399
 XZM  C27  C26  aromatic  1.389  0.020  1.389
 XZM  C26  S5   single    1.751  0.020  1.751
 XZM  C35  C34  aromatic  1.389  0.020  1.389
 XZM  C15  C16  aromatic  1.385  0.020  1.385
 XZM  O5   C40  single    1.409  0.020  1.409
 XZM  C41  C40  single    1.517  0.020  1.517
 XZM  S5   O6   double    1.456  0.020  1.456
 XZM  S5   C42  single    1.858  0.020  1.858
 XZM  S5   O7   double    1.450  0.020  1.450
 XZM  F1   C42  single    1.324  0.020  1.324
 XZM  F2   C42  single    1.321  0.020  1.321
 XZM  C42  F3   single    1.321  0.020  1.321
 XZM  C6   H1   single    0.930  0.020  1.080
 XZM  C7   H2   single    0.970  0.020  1.090
 XZM  C7   H3   single    0.970  0.020  1.090
 XZM  C8   H4   single    0.970  0.020  1.090
 XZM  C8   H5   single    0.970  0.020  1.090
 XZM  C15  H6   single    0.930  0.020  1.080
 XZM  C17  H7   single    0.930  0.020  1.080
 XZM  C24  H8   single    0.930  0.020  1.080
 XZM  C28  H9   single    0.970  0.020  1.090
 XZM  C1   H10  single    0.930  0.020  1.080
 XZM  C2   H11  single    0.930  0.020  1.080
 XZM  C9   H12  single    0.970  0.020  1.090
 XZM  C9   H13  single    0.970  0.020  1.090
 XZM  N2   H14  single    0.860  0.020  1.020
 XZM  C16  H15  single    0.930  0.020  1.080
 XZM  C18  H16  single    0.930  0.020  1.080
 XZM  C19  H17  single    0.930  0.020  1.080
 XZM  N5   H18  single    0.890  0.020  1.040
 XZM  C23  H19  single    0.930  0.020  1.080
 XZM  C27  H20  single    0.930  0.020  1.080
 XZM  N6   H21  single    0.860  0.020  1.020
 XZM  C29  H22  single    0.970  0.020  1.090
 XZM  C29  H23  single    0.970  0.020  1.090
 XZM  C31  H24  single    0.930  0.020  1.080
 XZM  C32  H25  single    0.930  0.020  1.080
 XZM  C33  H26  single    0.930  0.020  1.080
 XZM  C34  H27  single    0.930  0.020  1.080
 XZM  C35  H28  single    0.930  0.020  1.080
 XZM  C36  H29  single    0.970  0.020  1.090
 XZM  C36  H30  single    0.970  0.020  1.090
 XZM  C37  H31  single    0.970  0.020  1.090
 XZM  C37  H32  single    0.970  0.020  1.090
 XZM  C38  H34  single    0.970  0.020  1.090
 XZM  C38  H35  single    0.970  0.020  1.090
 XZM  C39  H36  single    0.970  0.020  1.090
 XZM  C39  H37  single    0.970  0.020  1.090
 XZM  C40  H38  single    0.970  0.020  1.090
 XZM  C40  H39  single    0.970  0.020  1.090
 XZM  C41  H40  single    0.970  0.020  1.090
 XZM  C41  H41  single    0.970  0.020  1.090

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
 XZM  C10  N1   C8   119.52  3.000
 XZM  C10  N1   C7   118.72  3.000
 XZM  C8   N1   C7   120.24  3.000
 XZM  C14  N3   C12  110.53  3.000
 XZM  C3   C4   C7   119.99  3.000
 XZM  C7   C4   C5   121.18  3.000
 XZM  C3   C4   C5   118.84  3.000
 XZM  C9   C5   C6   120.56  3.000
 XZM  C9   C5   C4   119.57  3.000
 XZM  C6   C5   C4   119.84  3.000
 XZM  H1   C6   C1   119.90  3.000
 XZM  H1   C6   C5   118.98  3.000
 XZM  C1   C6   C5   121.13  3.000
 XZM  H3   C7   H2   106.76  3.000
 XZM  H3   C7   C4   108.12  3.000
 XZM  H2   C7   C4   109.47  3.000
 XZM  H3   C7   N1   108.74  3.000
 XZM  H2   C7   N1   109.71  3.000
 XZM  C4   C7   N1   113.79  3.000
 XZM  H5   C8   H4   107.67  3.000
 XZM  H5   C8   C9   110.50  3.000
 XZM  H4   C8   C9   110.51  3.000
 XZM  H5   C8   N1   110.75  3.000
 XZM  H4   C8   N1   108.32  3.000
 XZM  C9   C8   N1   109.06  3.000
 XZM  N4   C10  S2   113.92  3.000
 XZM  S2   C10  N1   120.98  3.000
 XZM  N4   C10  N1   125.10  3.000
 XZM  C14  C13  S1   109.67  3.000
 XZM  S1   C13  C15  128.64  3.000
 XZM  C14  C13  C15  121.69  3.000
 XZM  H6   C15  C16  120.78  3.000
 XZM  H6   C15  C13  121.26  3.000
 XZM  C16  C15  C13  117.96  3.000
 XZM  H7   C17  C18  119.54  3.000
 XZM  H7   C17  C16  119.45  3.000
 XZM  C18  C17  C16  121.01  3.000
 XZM  N4   C20  C19  116.48  3.000
 XZM  C19  C20  C21  126.90  3.000
 XZM  N4   C20  C21  116.62  3.000
 XZM  N5   C21  O2   121.62  3.000
 XZM  N5   C21  C20  116.26  3.000
 XZM  O2   C21  C20  122.12  3.000
 XZM  C27  C22  C23  119.94  3.000
 XZM  C27  C22  S3   119.17  3.000
 XZM  C23  C22  S3   120.65  3.000
 XZM  H8   C24  C25  119.75  3.000
 XZM  H8   C24  C23  118.28  3.000
 XZM  C25  C24  C23  121.96  3.000
 XZM  S5   C26  C27  114.97  3.000
 XZM  S5   C26  C25  123.21  3.000
 XZM  C27  C26  C25  121.64  3.000
 XZM  H9   C28  C36  107.58  3.000
 XZM  H9   C28  C29  106.84  3.000
 XZM  C36  C28  C29  114.14  3.000
 XZM  H9   C28  N6   108.81  3.000
 XZM  C36  C28  N6   107.45  3.000
 XZM  C29  C28  N6   111.84  3.000
 XZM  H10  C1   C2   120.13  3.000
 XZM  H10  C1   C6   120.45  3.000
 XZM  C2   C1   C6   119.41  3.000
 XZM  H11  C2   C3   120.23  3.000
 XZM  H11  C2   C1   119.65  3.000
 XZM  C3   C2   C1   120.11  3.000
 XZM  C11  C3   C2   118.51  3.000
 XZM  C11  C3   C4   120.81  3.000
 XZM  C2   C3   C4   120.65  3.000
 XZM  H13  C9   H12  106.88  3.000
 XZM  H13  C9   C8   109.38  3.000
 XZM  H12  C9   C8   109.50  3.000
 XZM  H13  C9   C5   110.54  3.000
 XZM  H12  C9   C5   110.15  3.000
 XZM  C8   C9   C5   110.32  3.000
 XZM  N2   C11  O1   121.49  3.000
 XZM  O1   C11  C3   123.72  3.000
 XZM  N2   C11  C3   114.79  3.000
 XZM  H14  N2   C12  115.21  3.000
 XZM  H14  N2   C11  119.75  3.000
 XZM  C12  N2   C11  124.95  3.000
 XZM  S1   C12  N2   121.95  3.000
 XZM  S1   C12  N3   116.97  3.000
 XZM  N2   C12  N3   121.08  3.000
 XZM  C12  S1   C13   87.85  3.000
 XZM  C18  C14  C13  119.63  3.000
 XZM  C13  C14  N3   114.98  3.000
 XZM  C18  C14  N3   125.38  3.000
 XZM  H15  C16  C17  119.66  3.000
 XZM  H15  C16  C15  119.45  3.000
 XZM  C17  C16  C15  120.90  3.000
 XZM  H16  C18  C14  119.96  3.000
 XZM  H16  C18  C17  121.23  3.000
 XZM  C14  C18  C17  118.81  3.000
 XZM  C19  S2   C10   88.99  3.000
 XZM  H17  C19  S2   120.32  3.000
 XZM  H17  C19  C20  130.08  3.000
 XZM  S2   C19  C20  109.59  3.000
 XZM  C20  N4   C10  111.02  3.000
 XZM  H18  N5   S3   116.18  3.000
 XZM  H18  N5   C21  120.62  3.000
 XZM  S3   N5   C21  118.92  3.000
 XZM  O4   S3   O3   119.58  3.000
 XZM  O4   S3   N5   107.77  3.000
 XZM  O3   S3   N5   108.61  3.000
 XZM  O4   S3   C22  109.20  3.000
 XZM  N5   S3   C22  100.94  3.000
 XZM  O3   S3   C22  109.11  3.000
 XZM  H19  C23  C24  118.80  3.000
 XZM  H19  C23  C22  120.85  3.000
 XZM  C24  C23  C22  120.34  3.000
 XZM  N6   C25  C26  123.10  3.000
 XZM  C26  C25  C24  115.92  3.000
 XZM  N6   C25  C24  120.98  3.000
 XZM  H20  C27  C26  119.87  3.000
 XZM  H20  C27  C22  120.23  3.000
 XZM  C26  C27  C22  119.89  3.000
 XZM  H21  N6   C25  117.44  3.000
 XZM  H21  N6   C28  115.23  3.000
 XZM  C25  N6   C28  125.88  3.000
 XZM  H23  C29  H22  105.67  3.000
 XZM  H23  C29  S4   108.97  3.000
 XZM  H22  C29  S4   105.76  3.000
 XZM  H23  C29  C28  111.29  3.000
 XZM  H22  C29  C28  110.03  3.000
 XZM  S4   C29  C28  114.61  3.000
 XZM  C30  S4   C29  102.85  3.000
 XZM  C35  C30  C31  119.60  3.000
 XZM  C35  C30  S4   118.57  3.000
 XZM  C31  C30  S4   121.76  3.000
 XZM  H24  C31  C32  119.61  3.000
 XZM  H24  C31  C30  120.46  3.000
 XZM  C32  C31  C30  119.93  3.000
 XZM  H25  C32  C33  120.04  3.000
 XZM  H25  C32  C31  119.46  3.000
 XZM  C33  C32  C31  120.49  3.000
 XZM  H26  C33  C34  120.33  3.000
 XZM  H26  C33  C32  120.10  3.000
 XZM  C34  C33  C32  119.56  3.000
 XZM  H27  C34  C35  119.51  3.000
 XZM  H27  C34  C33  120.24  3.000
 XZM  C35  C34  C33  120.25  3.000
 XZM  H28  C35  C34  120.00  3.000
 XZM  H28  C35  C30  119.83  3.000
 XZM  C34  C35  C30  120.16  3.000
 XZM  H30  C36  H29  106.86  3.000
 XZM  H30  C36  C37  110.30  3.000
 XZM  H29  C36  C37  109.15  3.000
 XZM  H30  C36  C28  107.06  3.000
 XZM  H29  C36  C28  109.86  3.000
 XZM  C37  C36  C28  113.39  3.000
 XZM  H32  C37  H31  106.25  3.000
 XZM  H32  C37  N7   111.51  3.000
 XZM  H31  C37  N7   107.57  3.000
 XZM  H32  C37  C36  110.10  3.000
 XZM  H31  C37  C36  109.25  3.000
 XZM  N7   C37  C36  111.94  3.000
 XZM  C41  N7   C38  109.49  3.000
 XZM  C41  N7   C37  112.53  3.000
 XZM  C38  N7   C37  111.98  3.000
 XZM  H35  C38  H34  107.09  3.000
 XZM  H35  C38  C39  109.52  3.000
 XZM  H34  C38  C39  108.73  3.000
 XZM  H35  C38  N7   111.94  3.000
 XZM  H34  C38  N7   109.41  3.000
 XZM  C39  C38  N7   110.06  3.000
 XZM  H37  C39  H36  107.92  3.000
 XZM  H37  C39  O5   110.47  3.000
 XZM  H36  C39  O5   107.47  3.000
 XZM  H37  C39  C38  109.12  3.000
 XZM  H36  C39  C38  110.14  3.000
 XZM  O5   C39  C38  111.65  3.000
 XZM  C40  O5   C39  110.78  3.000
 XZM  H39  C40  H38  107.84  3.000
 XZM  H39  C40  C41  109.27  3.000
 XZM  H38  C40  C41  109.97  3.000
 XZM  H39  C40  O5   110.50  3.000
 XZM  H38  C40  O5   107.45  3.000
 XZM  C41  C40  O5   111.72  3.000
 XZM  H41  C41  H40  106.96  3.000
 XZM  H41  C41  C40  109.60  3.000
 XZM  H40  C41  C40  108.19  3.000
 XZM  H41  C41  N7   111.29  3.000
 XZM  H40  C41  N7   110.42  3.000
 XZM  C40  C41  N7   110.28  3.000
 XZM  C42  S5   O7   105.63  3.000
 XZM  O7   S5   O6   120.52  3.000
 XZM  C42  S5   O6   104.30  3.000
 XZM  O7   S5   C26  110.19  3.000
 XZM  C42  S5   C26  101.22  3.000
 XZM  O6   S5   C26  112.67  3.000
 XZM  F3   C42  F2   109.62  3.000
 XZM  F3   C42  F1   109.40  3.000
 XZM  F2   C42  F1   109.54  3.000
 XZM  F3   C42  S5   109.00  3.000
 XZM  F2   C42  S5   109.86  3.000
 XZM  F1   C42  S5   109.41  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
 XZM  CONST_01  C13  S1   C12  N3      0.00   0.0  0
 XZM  CONST_02  C17  C18  C14  N3    180.00   0.0  0
 XZM  CONST_03  S1   C13  C14  N3      0.00   0.0  0
 XZM  CONST_04  C15  C13  C14  N3    180.00   0.0  0
 XZM  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 XZM  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 XZM  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 XZM  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 XZM  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 XZM  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 XZM  CONST_11  C19  C20  N4   C10     0.00   0.0  0
 XZM  CONST_12  C20  C19  S2   C10     0.00   0.0  0
 XZM  CONST_13  C12  N3   C14  C13     0.00   0.0  0
 XZM  CONST_14  C17  C18  C14  C13     0.00   0.0  0
 XZM  CONST_15  C17  C16  C15  C13     0.00   0.0  0
 XZM  CONST_16  C18  C14  C13  C15     0.00   0.0  0
 XZM  CONST_17  C12  S1   C13  C15   180.00   0.0  0
 XZM  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 XZM  CONST_19  S2   C10  N4   C20     0.00   0.0  0
 XZM  CONST_20  C25  C24  C23  C22     0.00   0.0  0
 XZM  CONST_21  C25  C26  C27  C22     0.00   0.0  0
 XZM  CONST_22  C27  C22  C23  C24     0.00   0.0  0
 XZM  CONST_23  C27  C26  C25  C24     0.00   0.0  0
 XZM  CONST_24  C23  C24  C25  C26     0.00   0.0  0
 XZM  CONST_25  C23  C22  C27  C26     0.00   0.0  0
 XZM  CONST_26  C18  C14  N3   C12   180.00   0.0  0
 XZM  CONST_27  C14  C13  S1   C12     0.00   0.0  0
 XZM  CONST_28  C14  N3   C12  S1      0.00   0.0  0
 XZM  CONST_29  C18  C14  C13  S1    180.00   0.0  0
 XZM  CONST_30  C16  C15  C13  S1    180.00   0.0  0
 XZM  CONST_31  C16  C17  C18  C14     0.00   0.0  0
 XZM  CONST_32  C16  C15  C13  C14     0.00   0.0  0
 XZM  CONST_33  N4   C20  C19  S2      0.00   0.0  0
 XZM  CONST_34  N4   C10  S2   C19     0.00   0.0  0
 XZM  CONST_35  C33  C32  C31  C30     0.00   0.0  0
 XZM  CONST_36  C33  C34  C35  C30     0.00   0.0  0
 XZM  CONST_37  C34  C33  C32  C31     0.00   0.0  0
 XZM  CONST_38  C34  C35  C30  C31     0.00   0.0  0
 XZM  CONST_39  C35  C30  C31  C32     0.00   0.0  0
 XZM  CONST_40  C35  C34  C33  C32     0.00   0.0  0
 XZM  CONST_41  C20  N4   C10  N1    180.00   0.0  0
 XZM  CONST_42  C19  S2   C10  N1    180.00   0.0  0
 XZM  CONST_43  C11  C3   C4   C5    180.00   0.0  0
 XZM  CONST_44  C11  C3   C4   C7      0.00   0.0  0
 XZM  CONST_45  C21  C20  N4   C10   180.00   0.0  0
 XZM  CONST_46  N2   C12  S1   C13   180.00   0.0  0
 XZM  CONST_47  S2   C19  C20  C21   180.00   0.0  0
 XZM  CONST_48  S5   C26  C27  C22   180.00   0.0  0
 XZM  CONST_49  S3   C22  C23  C24   180.00   0.0  0
 XZM  CONST_50  S5   C26  C25  C24   180.00   0.0  0
 XZM  CONST_51  S3   C22  C27  C26   180.00   0.0  0
 XZM  CONST_52  C11  C3   C2   C1    180.00   0.0  0
 XZM  CONST_53  C14  N3   C12  N2    180.00   0.0  0
 XZM  CONST_54  N6   C25  C24  C23   180.00   0.0  0
 XZM  CONST_55  N6   C25  C26  C27   180.00   0.0  0
 XZM  CONST_56  C32  C31  C30  S4    180.00   0.0  0
 XZM  CONST_57  C34  C35  C30  S4    180.00   0.0  0
 XZM  CONST_58  H16  C18  C14  N3      0.00   0.0  0
 XZM  CONST_59  H1   C6   C5   C4    180.00   0.0  0
 XZM  CONST_60  H11  C2   C3   C4    180.00   0.0  0
 XZM  CONST_61  H10  C1   C6   C5    180.00   0.0  0
 XZM  CONST_62  H17  C19  S2   C10   180.00   0.0  0
 XZM  CONST_63  H15  C16  C15  C13   180.00   0.0  0
 XZM  CONST_64  H7   C17  C16  C15   180.00   0.0  0
 XZM  CONST_65  H6   C15  C16  C17   180.00   0.0  0
 XZM  CONST_66  H8   C24  C23  C22   180.00   0.0  0
 XZM  CONST_67  H20  C27  C22  C23   180.00   0.0  0
 XZM  CONST_68  H19  C23  C24  C25   180.00   0.0  0
 XZM  CONST_69  H25  C32  C31  C30   180.00   0.0  0
 XZM  CONST_70  H27  C34  C35  C30   180.00   0.0  0
 XZM  CONST_71  H26  C33  C32  C31   180.00   0.0  0
 XZM  CONST_72  H28  C35  C30  C31   180.00   0.0  0
 XZM  CONST_73  H24  C31  C32  C33   180.00   0.0  0
 XZM  CONST_74  C12  N2   C11  C3    180.00   0.0  0
 XZM  CONST_75  C11  N2   C12  N3    180.00   0.0  0
 XZM  CONST_76  C28  N6   C25  C24     0.00   0.0  0
 XZM  CONST_77  C28  N6   C25  C26   180.00   0.0  0
 XZM  CONST_78  S1   C12  N2   C11     0.00   0.0  0
 XZM  CONST_79  H14  N2   C12  N3      0.00   0.0  0
 XZM  CONST_80  H21  N6   C25  C24   180.00   0.0  0
 XZM  CONST_81  S3   N5   C21  C20   180.00   0.0  0
 XZM  CONST_82  C12  N2   C11  O1      0.00   0.0  0
 XZM  CONST_84  S3   N5   C21  O2      0.00   0.0  0
 XZM  Var_01    C5   C9   C8   N1     56.25  30.0  1
 XZM  Var_02    C5   C4   C7   N1     12.27  30.0  1
 XZM  Var_03    C8   C9   C5   C4    -32.04  30.0  1
 XZM  Var_04    C8   N1   C7   C4     16.06  30.0  1
 XZM  Var_05    C9   C8   N1   C7    -50.51  30.0  1
 XZM  Var_06    N4   C10  N1   C7   -169.14  30.0  2
 XZM  Var_07    O5   C39  C38  N7     57.56  30.0  1
 XZM  Var_08    O5   C40  C41  N7    -56.96  30.0  1
 XZM  Var_09    C40  C41  N7   C38    56.42  30.0  1
 XZM  Var_10    C41  N7   C38  C39   -56.67  30.0  1
 XZM  Var_11    C41  C40  O5   C39    56.89  30.0  1
 XZM  Var_12    N2   C11  C3   C4    131.71  30.0  2
 XZM  Var_13    O2   C21  C20  C19   168.32  30.0  2
 XZM  Var_14    C23  C22  S3   N5    -80.33  30.0  2
 XZM  Var_15    O6   S5   C26  C25    24.77  30.0  2
 XZM  Var_16    C31  C30  S4   C29   -54.89  30.0  2
 XZM  Var_17    C38  N7   C37  C36  -158.75  30.0  3
 XZM  Var_18    C22  S3   N5   C21  -177.96  30.0  3
 XZM  Var_19    F1   C42  S5   C26    59.40  30.0  3
 XZM  Var_20    N7   C37  C36  C28  -171.40  30.0  1
 XZM  Var_21    H22  C29  S4   C30   158.70  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
 XZM  chir_01  C28  C29  C36  N6  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
 XZM  plan-1  N1   0.020
 XZM  plan-1  C10  0.020
 XZM  plan-1  C20  0.020
 XZM  plan-1  C21  0.020
 XZM  plan-1  S2   0.020
 XZM  plan-1  C19  0.020
 XZM  plan-1  N4   0.020
 XZM  plan-1  H17  0.020
 XZM  plan-2  C28  0.020
 XZM  plan-2  C25  0.020
 XZM  plan-2  N6   0.020
 XZM  plan-2  H21  0.020
 XZM  plan-3  C22  0.020
 XZM  plan-3  C24  0.020
 XZM  plan-3  C26  0.020
 XZM  plan-3  S3   0.020
 XZM  plan-3  C23  0.020
 XZM  plan-3  C25  0.020
 XZM  plan-3  C27  0.020
 XZM  plan-3  N6   0.020
 XZM  plan-3  S5   0.020
 XZM  plan-3  H8   0.020
 XZM  plan-3  H19  0.020
 XZM  plan-3  H20  0.020
 XZM  plan-4  C4   0.020
 XZM  plan-4  C5   0.020
 XZM  plan-4  C6   0.020
 XZM  plan-4  C7   0.020
 XZM  plan-4  C1   0.020
 XZM  plan-4  C2   0.020
 XZM  plan-4  C3   0.020
 XZM  plan-4  C9   0.020
 XZM  plan-4  C11  0.020
 XZM  plan-4  H1   0.020
 XZM  plan-4  H10  0.020
 XZM  plan-4  H11  0.020
 XZM  plan-5  S4   0.020
 XZM  plan-5  C30  0.020
 XZM  plan-5  C31  0.020
 XZM  plan-5  C32  0.020
 XZM  plan-5  C33  0.020
 XZM  plan-5  C34  0.020
 XZM  plan-5  C35  0.020
 XZM  plan-5  H24  0.020
 XZM  plan-5  H25  0.020
 XZM  plan-5  H26  0.020
 XZM  plan-5  H27  0.020
 XZM  plan-5  H28  0.020
 XZM  plan-6  N3   0.020
 XZM  plan-6  C13  0.020
 XZM  plan-6  C15  0.020
 XZM  plan-6  C17  0.020
 XZM  plan-6  N2   0.020
 XZM  plan-6  C12  0.020
 XZM  plan-6  S1   0.020
 XZM  plan-6  C14  0.020
 XZM  plan-6  C16  0.020
 XZM  plan-6  C18  0.020
 XZM  plan-6  H6   0.020
 XZM  plan-6  H7   0.020
 XZM  plan-6  H15  0.020
 XZM  plan-6  H16  0.020
 XZM  plan-7  C20  0.020
 XZM  plan-7  C21  0.020
 XZM  plan-7  O2   0.020
 XZM  plan-7  N5   0.020
 XZM  plan-7  S3   0.020
 XZM  plan-7  H18  0.020
 XZM  plan-8  C3   0.020
 XZM  plan-8  C11  0.020
 XZM  plan-8  O1   0.020
 XZM  plan-8  N2   0.020
 XZM  plan-8  C12  0.020
 XZM  plan-8  H14  0.020

