# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:43:28 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
#
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
 H0W  H0W  6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide  ligand  89  52  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H0W
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
 H0W  C2   C   CR16  0  -0.308   2.3263   0.2092   2.2686
 H0W  C3   C   CR6   0   0.148   3.3265  -0.2764   1.4377
 H0W  C41  C   CR16  0  -0.088  -3.6318  -5.9375   1.3550
 H0W  C43  C   CR16  0  -0.325  -2.2973  -6.1160   1.0479
 H0W  C45  C   CR16  0  -0.208  -1.5182  -5.0091   0.7314
 H0W  C48  C   CH2   0  -0.296  -5.1072  -2.1119   1.9522
 H0W  C51  C   CH2   0  -0.427  -5.1367  -0.6027   2.1423
 H0W  C56  C   CH2   0  -0.431  -4.4891  -0.3980  -0.3295
 H0W  C59  C   CH2   0  -0.335  -4.4640  -1.9172  -0.3592
 H0W  C12  C   CH1   0  -0.176   3.3276  -1.7261   1.0097
 H0W  C15  C   CR15  0   0.085   4.2744  -2.3561  -1.2465
 H0W  C18  C   CR5   0   0.047   2.8372  -1.4769  -2.5572
 H0W  C19  C   CR5   0   0.312   2.3964  -1.2324  -1.2767
 H0W  C20  C   CR5   0  -0.027   1.2798  -0.4513  -0.7637
 H0W  C21  C   CR5   0   0.171   0.1509  -0.8865  -0.1062
 H0W  C24  C   CR56  0   0.333   0.0421   1.3455  -0.1118
 H0W  C25  C   CR56  0   0.108   1.2156   0.9723  -0.7891
 H0W  C26  C   CR16  0  -0.356   2.0645   1.9588  -1.2983
 H0W  C28  C   CR16  0  -0.216   1.7384   3.2813  -1.1096
 H0W  C30  C   CR6   0  -0.046   0.5661   3.6181  -0.4130
 H0W  C4   C   CR16  0  -0.291   4.2910   0.6042   0.9610
 H0W  C6   C   CR16  0  -0.188   4.2343   1.9535   1.2678
 H0W  C8   C   CR6   0  -0.038   3.1969   2.4219   2.0587
 H0W  C9   C   CR16  0  -0.187   2.2487   1.5584   2.5793
 H0W  CL1  CL  CL    0  -0.134   3.0694   4.1207   2.3751
 H0W  N14  N   NR5   0  -0.458   3.3357  -1.8015  -0.4507
 H0W  N17  N   N     0  -0.463   4.0083  -2.1827  -2.5125
 H0W  N22  N   NR15  0  -0.790  -0.5925   0.2059   0.2814
 H0W  C31  C   CR16  0  -0.278  -0.3046   2.6820   0.0943
 H0W  CL3  CL  CL    0  -0.137   0.2057   5.3007  -0.1829
 H0W  C34  C   C     0   0.546  -0.2352  -2.3029   0.0494
 H0W  O35  O   O     0  -0.452   0.5428  -3.1891  -0.2628
 H0W  N36  N   NH1   0  -0.762  -1.4877  -2.5370   0.5088
 H0W  C38  C   CR6   0   0.260  -2.1212  -3.7594   0.7186
 H0W  C39  C   CR6   0   0.392  -3.5055  -3.6896   0.9950
 H0W  N40  N   N     0  -0.410  -4.2221  -4.7451   1.3205
 H0W  N47  N   NT    0  -0.527  -4.0914  -2.4191   0.9615
 H0W  C54  C   CH1   0  -0.080  -5.3689   0.1150   0.8115
 H0W  N62  N   NT    0  -0.507  -5.3184   1.5728   0.9419
 H0W  C63  C   CH2   0  -0.277  -6.5952   2.2634   0.7810
 H0W  C66  C   CH2   0  -0.519  -6.5007   3.7048   1.2263
 H0W  C69  C   CH2   0  -0.197  -5.2099   4.2730   0.7000
 H0W  O72  O   O2    0  -0.465  -4.1102   3.5202   1.2143
 H0W  C73  C   C     0   0.752  -4.1539   2.1849   1.2295
 H0W  O74  O   O     0  -0.529  -3.1188   1.6009   1.5111
 H0W  C75  C   CR6   0   0.026   2.2411  -1.0860  -3.8355
 H0W  C76  C   CR16  0  -0.305   3.0287  -1.0824  -4.9906
 H0W  C78  C   CR16  0  -0.242   2.4943  -0.7168  -6.2161
 H0W  C80  C   CR16  0  -0.273   1.1591  -0.3471  -6.3176
 H0W  C82  C   CR16  0  -0.240   0.3649  -0.3531  -5.1783
 H0W  C84  C   CR16  0  -0.338   0.8972  -0.7213  -3.9518
 H0W  C86  C   CH3   0  -0.692   4.4816  -2.5040   1.6240
 H0W  H1   H   HCR6  0   0.260   1.5672  -0.4622   2.6522
 H0W  H3   H   HCR6  0   0.271  -1.8586  -7.1039   1.0686
 H0W  H4   H   HCR6  0   0.290  -0.4668  -5.1292   0.5274
 H0W  H5   H   HCH2  0   0.254  -4.8530  -2.5970   2.8942
 H0W  H6   H   HCH2  0   0.214  -6.0940  -2.4875   1.6479
 H0W  H7   H   HCH2  0   0.238  -5.9346  -0.3360   2.8398
 H0W  H8   H   HCH2  0   0.242  -4.1908  -0.2953   2.5859
 H0W  H9   H   HCH2  0   0.217  -3.4676  -0.0323  -0.2326
 H0W  H10  H   HCH2  0   0.251  -4.8712  -0.0174  -1.2792
 H0W  H11  H   HCH2  0   0.241  -5.4432  -2.3197  -0.6559
 H0W  H12  H   HCH2  0   0.267  -3.7435  -2.2600  -1.1037
 H0W  H13  H   HCH1  0   0.284   2.3986  -2.1855   1.3509
 H0W  H14  H   HCR5  0   0.286   5.1361  -2.8776  -0.8608
 H0W  H15  H   HCR6  0   0.248   2.9720   1.6873  -1.8216
 H0W  H16  H   HCR6  0   0.269   2.3829   4.0638  -1.4851
 H0W  H17  H   HCR6  0   0.258   5.0842   0.2511   0.3118
 H0W  H18  H   HCR6  0   0.275   4.9743   2.6348   0.8706
 H0W  H19  H   HCR6  0   0.274   1.4431   1.9298   3.1975
 H0W  H20  H   HNR5  0   0.420  -1.4169   0.2200   0.8654
 H0W  H21  H   HCR6  0   0.288  -1.2031   2.9633   0.6244
 H0W  H22  H   HNH1  0   0.405  -2.0970  -1.7658   0.7543
 H0W  H23  H   HCH1  0   0.258  -6.3994  -0.1033   0.5159
 H0W  H24  H   HCH2  0   0.251  -6.9030   2.2081  -0.2670
 H0W  H25  H   HCH2  0   0.264  -7.3470   1.7331   1.3684
 H0W  H26  H   HCH2  0   0.271  -7.3494   4.2669   0.8372
 H0W  H27  H   HCH2  0   0.257  -6.5261   3.7810   2.3157
 H0W  H28  H   HCH2  0   0.240  -5.1870   4.2487  -0.3934
 H0W  H29  H   HCH2  0   0.263  -5.0441   5.2992   1.0213
 H0W  H30  H   HCR6  0   0.246   4.0708  -1.3658  -4.9223
 H0W  H31  H   HCR6  0   0.253   3.1253  -0.7209  -7.0958
 H0W  H32  H   HCR6  0   0.253   0.7411  -0.0615  -7.2740
 H0W  H33  H   HCR6  0   0.254  -0.6800  -0.0778  -5.2437
 H0W  H34  H   HCR6  0   0.252   0.2523  -0.7343  -3.0839
 H0W  H35  H   HCH3  0   0.241   5.4530  -2.0991   1.3406
 H0W  H36  H   HCH3  0   0.268   4.4009  -2.4398   2.7078
 H0W  H37  H   HCH3  0   0.255   4.4474  -3.5584   1.3499
 H0W  H2   H   HCR6  0   0.261  -4.2546  -6.7800   1.6322

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
 H0W  C48  C51  single    1.521  0.020  1.521
 H0W  C48  N47  single    1.452  0.020  1.452
 H0W  O74  C73  double    1.221  0.020  1.221
 H0W  C51  C54  single    1.530  0.020  1.530
 H0W  O35  C34  double    1.220  0.020  1.220
 H0W  C73  O72  single    1.336  0.020  1.336
 H0W  C73  N62  single    1.347  0.020  1.347
 H0W  O72  C69  single    1.428  0.020  1.428
 H0W  C34  N36  single    1.355  0.020  1.355
 H0W  C34  C21  single    1.476  0.020  1.476
 H0W  C82  C84  aromatic  1.387  0.020  1.387
 H0W  C82  C80  aromatic  1.389  0.020  1.389
 H0W  C41  C43  aromatic  1.381  0.020  1.381
 H0W  C41  N40  aromatic  1.331  0.020  1.331
 H0W  C43  C45  aromatic  1.390  0.020  1.390
 H0W  C54  N62  single    1.464  0.020  1.464
 H0W  C54  C56  single    1.529  0.020  1.529
 H0W  N40  C39  aromatic  1.317  0.020  1.317
 H0W  C45  C38  aromatic  1.388  0.020  1.388
 H0W  N22  C21  aromatic  1.377  0.020  1.377
 H0W  N22  C24  aromatic  1.362  0.020  1.362
 H0W  N62  C63  single    1.460  0.020  1.460
 H0W  C38  C39  aromatic  1.413  0.020  1.413
 H0W  C38  N36  single    1.393  0.020  1.393
 H0W  C39  N47  single    1.399  0.020  1.399
 H0W  N47  C59  single    1.461  0.020  1.461
 H0W  C84  C75  aromatic  1.397  0.020  1.397
 H0W  C21  C20  aromatic  1.377  0.020  1.377
 H0W  C31  C24  aromatic  1.396  0.020  1.396
 H0W  C31  C30  aromatic  1.375  0.020  1.375
 H0W  C80  C78  aromatic  1.389  0.020  1.389
 H0W  C66  C69  single    1.505  0.020  1.505
 H0W  C66  C63  single    1.512  0.020  1.512
 H0W  C24  C25  aromatic  1.405  0.020  1.405
 H0W  C59  C56  single    1.520  0.020  1.520
 H0W  C20  C25  aromatic  1.425  0.020  1.425
 H0W  C20  C19  single    1.456  0.020  1.456
 H0W  CL3  C30  single    1.736  0.020  1.736
 H0W  C30  C28  aromatic  1.405  0.020  1.405
 H0W  C25  C26  aromatic  1.398  0.020  1.398
 H0W  C75  C18  single    1.464  0.020  1.464
 H0W  C75  C76  aromatic  1.398  0.020  1.398
 H0W  C78  C76  aromatic  1.386  0.020  1.386
 H0W  C19  C18  aromatic  1.376  0.020  1.376
 H0W  C19  N14  aromatic  1.374  0.020  1.374
 H0W  C18  N17  aromatic  1.368  0.020  1.368
 H0W  C28  C26  aromatic  1.375  0.020  1.375
 H0W  N14  C12  single    1.462  0.020  1.462
 H0W  N14  C15  aromatic  1.350  0.020  1.350
 H0W  N17  C15  aromatic  1.305  0.020  1.305
 H0W  C12  C3   single    1.512  0.020  1.512
 H0W  C12  C86  single    1.521  0.020  1.521
 H0W  C2   C3   aromatic  1.388  0.020  1.388
 H0W  C2   C9   aromatic  1.387  0.020  1.387
 H0W  C3   C4   aromatic  1.390  0.020  1.390
 H0W  C9   C8   aromatic  1.384  0.020  1.384
 H0W  C4   C6   aromatic  1.385  0.020  1.385
 H0W  C8   C6   aromatic  1.386  0.020  1.386
 H0W  C8   CL1  single    1.733  0.020  1.733
 H0W  C2   H1   single    0.930  0.020  1.080
 H0W  C41  H2   single    0.930  0.020  1.080
 H0W  C43  H3   single    0.930  0.020  1.080
 H0W  C45  H4   single    0.930  0.020  1.080
 H0W  C48  H5   single    0.970  0.020  1.090
 H0W  C48  H6   single    0.970  0.020  1.090
 H0W  C51  H7   single    0.970  0.020  1.090
 H0W  C51  H8   single    0.970  0.020  1.090
 H0W  C56  H9   single    0.970  0.020  1.090
 H0W  C56  H10  single    0.970  0.020  1.090
 H0W  C59  H11  single    0.970  0.020  1.090
 H0W  C59  H12  single    0.970  0.020  1.090
 H0W  C12  H13  single    0.970  0.020  1.090
 H0W  C15  H14  single    0.930  0.020  1.080
 H0W  C26  H15  single    0.930  0.020  1.080
 H0W  C28  H16  single    0.930  0.020  1.080
 H0W  C4   H17  single    0.930  0.020  1.080
 H0W  C6   H18  single    0.930  0.020  1.080
 H0W  C9   H19  single    0.930  0.020  1.080
 H0W  N22  H20  single    0.860  0.020  1.020
 H0W  C31  H21  single    0.930  0.020  1.080
 H0W  N36  H22  single    0.860  0.020  1.020
 H0W  C54  H23  single    0.970  0.020  1.090
 H0W  C63  H24  single    0.970  0.020  1.090
 H0W  C63  H25  single    0.970  0.020  1.090
 H0W  C66  H26  single    0.970  0.020  1.090
 H0W  C66  H27  single    0.970  0.020  1.090
 H0W  C69  H28  single    0.970  0.020  1.090
 H0W  C69  H29  single    0.970  0.020  1.090
 H0W  C76  H30  single    0.930  0.020  1.080
 H0W  C78  H31  single    0.930  0.020  1.080
 H0W  C80  H32  single    0.930  0.020  1.080
 H0W  C82  H33  single    0.930  0.020  1.080
 H0W  C84  H34  single    0.930  0.020  1.080
 H0W  C86  H35  single    0.970  0.020  1.090
 H0W  C86  H36  single    0.970  0.020  1.090
 H0W  C86  H37  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
 H0W  H1   C2   C9   118.97  3.000
 H0W  H1   C2   C3   120.00  3.000
 H0W  C9   C2   C3   120.98  3.000
 H0W  C4   C3   C12  120.66  3.000
 H0W  C4   C3   C2   118.92  3.000
 H0W  C12  C3   C2   120.37  3.000
 H0W  H2   C41  N40  116.63  3.000
 H0W  H2   C41  C43  120.78  3.000
 H0W  N40  C41  C43  122.59  3.000
 H0W  H3   C43  C45  120.30  3.000
 H0W  H3   C43  C41  120.39  3.000
 H0W  C45  C43  C41  119.30  3.000
 H0W  H4   C45  C38  121.50  3.000
 H0W  H4   C45  C43  120.08  3.000
 H0W  C38  C45  C43  118.40  3.000
 H0W  H6   C48  H5   107.26  3.000
 H0W  H6   C48  N47  111.54  3.000
 H0W  H5   C48  N47  109.42  3.000
 H0W  H6   C48  C51  110.87  3.000
 H0W  H5   C48  C51  109.76  3.000
 H0W  N47  C48  C51  107.98  3.000
 H0W  H8   C51  H7   107.77  3.000
 H0W  H8   C51  C54  110.72  3.000
 H0W  H7   C51  C54  109.27  3.000
 H0W  H8   C51  C48  108.30  3.000
 H0W  H7   C51  C48  109.63  3.000
 H0W  C54  C51  C48  111.08  3.000
 H0W  H10  C56  H9   106.76  3.000
 H0W  H10  C56  C54  109.31  3.000
 H0W  H9   C56  C54  111.13  3.000
 H0W  H10  C56  C59  109.70  3.000
 H0W  H9   C56  C59  108.78  3.000
 H0W  C54  C56  C59  111.07  3.000
 H0W  H12  C59  H11  106.80  3.000
 H0W  H12  C59  N47  109.90  3.000
 H0W  H11  C59  N47  110.20  3.000
 H0W  H12  C59  C56  109.77  3.000
 H0W  H11  C59  C56  110.89  3.000
 H0W  N47  C59  C56  109.26  3.000
 H0W  H13  C12  C86  107.72  3.000
 H0W  H13  C12  N14  107.18  3.000
 H0W  C86  C12  N14  111.89  3.000
 H0W  H13  C12  C3   108.34  3.000
 H0W  C86  C12  C3   112.12  3.000
 H0W  N14  C12  C3   109.40  3.000
 H0W  H14  C15  N17  125.03  3.000
 H0W  H14  C15  N14  122.91  3.000
 H0W  N17  C15  N14  112.05  3.000
 H0W  C75  C18  N17  120.99  3.000
 H0W  N17  C18  C19  109.60  3.000
 H0W  C75  C18  C19  129.40  3.000
 H0W  N14  C19  C20  122.31  3.000
 H0W  N14  C19  C18  105.47  3.000
 H0W  C20  C19  C18  131.98  3.000
 H0W  C25  C20  C21  106.70  3.000
 H0W  C25  C20  C19  124.34  3.000
 H0W  C21  C20  C19  128.85  3.000
 H0W  C34  C21  N22  126.18  3.000
 H0W  N22  C21  C20  109.04  3.000
 H0W  C34  C21  C20  124.61  3.000
 H0W  C31  C24  N22  129.98  3.000
 H0W  C31  C24  C25  122.19  3.000
 H0W  N22  C24  C25  107.81  3.000
 H0W  C26  C25  C24  119.69  3.000
 H0W  C26  C25  C20  133.17  3.000
 H0W  C24  C25  C20  107.11  3.000
 H0W  H15  C26  C28  120.43  3.000
 H0W  H15  C26  C25  120.56  3.000
 H0W  C28  C26  C25  119.01  3.000
 H0W  H16  C28  C30  119.75  3.000
 H0W  H16  C28  C26  120.48  3.000
 H0W  C30  C28  C26  119.77  3.000
 H0W  CL3  C30  C31  118.64  3.000
 H0W  CL3  C30  C28  118.13  3.000
 H0W  C31  C30  C28  123.23  3.000
 H0W  H17  C4   C6   118.69  3.000
 H0W  H17  C4   C3   120.43  3.000
 H0W  C6   C4   C3   120.85  3.000
 H0W  H18  C6   C8   120.59  3.000
 H0W  H18  C6   C4   120.29  3.000
 H0W  C8   C6   C4   119.10  3.000
 H0W  CL1  C8   C9   119.51  3.000
 H0W  CL1  C8   C6   119.38  3.000
 H0W  C9   C8   C6   121.10  3.000
 H0W  H19  C9   C8   120.74  3.000
 H0W  H19  C9   C2   120.26  3.000
 H0W  C8   C9   C2   118.98  3.000
 H0W  C19  N14  C15  106.92  3.000
 H0W  C15  N14  C12  127.86  3.000
 H0W  C19  N14  C12  125.11  3.000
 H0W  C18  N17  C15  105.95  3.000
 H0W  H20  N22  C24  122.35  3.000
 H0W  H20  N22  C21  127.90  3.000
 H0W  C24  N22  C21  109.33  3.000
 H0W  H21  C31  C30  122.02  3.000
 H0W  H21  C31  C24  121.88  3.000
 H0W  C30  C31  C24  116.10  3.000
 H0W  N36  C34  O35  123.43  3.000
 H0W  N36  C34  C21  116.32  3.000
 H0W  O35  C34  C21  120.22  3.000
 H0W  H22  N36  C38  110.98  3.000
 H0W  H22  N36  C34  120.45  3.000
 H0W  C38  N36  C34  128.57  3.000
 H0W  C39  C38  N36  115.57  3.000
 H0W  N36  C38  C45  126.46  3.000
 H0W  C39  C38  C45  117.93  3.000
 H0W  N47  C39  N40  120.39  3.000
 H0W  N47  C39  C38  116.75  3.000
 H0W  N40  C39  C38  122.80  3.000
 H0W  C39  N40  C41  118.90  3.000
 H0W  C39  N47  C59  116.12  3.000
 H0W  C59  N47  C48  111.45  3.000
 H0W  C39  N47  C48  117.95  3.000
 H0W  H23  C54  N62  104.78  3.000
 H0W  H23  C54  C56  105.86  3.000
 H0W  N62  C54  C56  112.37  3.000
 H0W  H23  C54  C51  106.53  3.000
 H0W  C56  C54  C51  113.85  3.000
 H0W  N62  C54  C51  112.60  3.000
 H0W  C73  N62  C63  124.37  3.000
 H0W  C63  N62  C54  115.52  3.000
 H0W  C73  N62  C54  120.08  3.000
 H0W  H25  C63  H24  107.29  3.000
 H0W  H25  C63  C66  110.35  3.000
 H0W  H24  C63  C66  110.37  3.000
 H0W  H25  C63  N62  108.25  3.000
 H0W  H24  C63  N62  109.13  3.000
 H0W  C66  C63  N62  111.34  3.000
 H0W  H27  C66  H26  107.58  3.000
 H0W  H27  C66  C69  110.02  3.000
 H0W  H26  C66  C69  110.38  3.000
 H0W  H27  C66  C63  111.03  3.000
 H0W  H26  C66  C63  109.76  3.000
 H0W  C69  C66  C63  108.09  3.000
 H0W  H29  C69  H28  108.24  3.000
 H0W  H29  C69  O72  105.87  3.000
 H0W  H28  C69  O72  109.40  3.000
 H0W  H29  C69  C66  112.54  3.000
 H0W  H28  C69  C66  111.04  3.000
 H0W  O72  C69  C66  109.59  3.000
 H0W  C73  O72  C69  120.37  3.000
 H0W  O74  C73  O72  116.92  3.000
 H0W  O72  C73  N62  118.69  3.000
 H0W  O74  C73  N62  124.39  3.000
 H0W  C84  C75  C76  118.19  3.000
 H0W  C76  C75  C18  119.53  3.000
 H0W  C84  C75  C18  122.28  3.000
 H0W  H30  C76  C78  119.75  3.000
 H0W  H30  C76  C75  119.32  3.000
 H0W  C78  C76  C75  120.93  3.000
 H0W  H31  C78  C80  120.13  3.000
 H0W  H31  C78  C76  119.52  3.000
 H0W  C80  C78  C76  120.35  3.000
 H0W  H32  C80  C82  120.36  3.000
 H0W  H32  C80  C78  120.40  3.000
 H0W  C82  C80  C78  119.25  3.000
 H0W  H33  C82  C84  119.43  3.000
 H0W  H33  C82  C80  120.09  3.000
 H0W  C84  C82  C80  120.48  3.000
 H0W  H34  C84  C82  118.95  3.000
 H0W  H34  C84  C75  120.24  3.000
 H0W  C82  C84  C75  120.80  3.000
 H0W  H37  C86  H36  107.77  3.000
 H0W  H37  C86  H35  108.78  3.000
 H0W  H36  C86  H35  107.63  3.000
 H0W  H37  C86  C12  111.67  3.000
 H0W  H36  C86  C12  108.40  3.000
 H0W  H35  C86  C12  112.40  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
 H0W  CONST_01  C6   C4   C3   C2     0.00   0.0  0
 H0W  CONST_02  C6   C8   C9   C2     0.00   0.0  0
 H0W  CONST_03  C8   C9   C2   C3     0.00   0.0  0
 H0W  CONST_04  C8   C6   C4   C3     0.00   0.0  0
 H0W  CONST_05  C38  C45  C43  C41    0.00   0.0  0
 H0W  CONST_06  C38  C39  N40  C41    0.00   0.0  0
 H0W  CONST_07  C39  N40  C41  C43    0.00   0.0  0
 H0W  CONST_08  C39  C38  C45  C43    0.00   0.0  0
 H0W  CONST_09  N40  C41  C43  C45    0.00   0.0  0
 H0W  CONST_10  N40  C39  C38  C45    0.00   0.0  0
 H0W  CONST_11  C20  C19  N14  C15  180.00   0.0  0
 H0W  CONST_12  C18  C19  N14  C15    0.00   0.0  0
 H0W  CONST_13  C75  C18  N17  C15  180.00   0.0  0
 H0W  CONST_14  C19  C18  N17  C15    0.00   0.0  0
 H0W  CONST_15  C82  C84  C75  C18  180.00   0.0  0
 H0W  CONST_16  C78  C76  C75  C18  180.00   0.0  0
 H0W  CONST_19  N14  C15  N17  C18    0.00   0.0  0
 H0W  CONST_20  N22  C21  C20  C19  180.00   0.0  0
 H0W  CONST_21  C24  C25  C20  C19  180.00   0.0  0
 H0W  CONST_22  C26  C25  C20  C19    0.00   0.0  0
 H0W  CONST_25  N17  C15  N14  C19    0.00   0.0  0
 H0W  CONST_26  C24  N22  C21  C20    0.00   0.0  0
 H0W  CONST_27  N22  C24  C25  C20    0.00   0.0  0
 H0W  CONST_28  C31  C24  C25  C20  180.00   0.0  0
 H0W  CONST_29  C28  C26  C25  C20  180.00   0.0  0
 H0W  CONST_30  C75  C18  C19  C20    0.00   0.0  0
 H0W  CONST_31  N17  C18  C19  C20  180.00   0.0  0
 H0W  CONST_32  C31  C24  N22  C21  180.00   0.0  0
 H0W  CONST_33  C25  C24  N22  C21    0.00   0.0  0
 H0W  CONST_34  C24  C25  C20  C21    0.00   0.0  0
 H0W  CONST_35  C26  C25  C20  C21  180.00   0.0  0
 H0W  CONST_37  C28  C30  C31  C24    0.00   0.0  0
 H0W  CONST_38  C28  C26  C25  C24    0.00   0.0  0
 H0W  CONST_39  C30  C31  C24  C25    0.00   0.0  0
 H0W  CONST_40  N22  C21  C20  C25    0.00   0.0  0
 H0W  CONST_42  C30  C28  C26  C25    0.00   0.0  0
 H0W  CONST_43  N22  C24  C25  C26  180.00   0.0  0
 H0W  CONST_44  C31  C24  C25  C26    0.00   0.0  0
 H0W  CONST_45  C31  C30  C28  C26    0.00   0.0  0
 H0W  CONST_46  N22  C24  C31  C30  180.00   0.0  0
 H0W  CONST_47  C9   C2   C3   C4     0.00   0.0  0
 H0W  CONST_48  C9   C8   C6   C4     0.00   0.0  0
 H0W  CONST_49  C75  C18  C19  N14  180.00   0.0  0
 H0W  CONST_50  N17  C18  C19  N14    0.00   0.0  0
 H0W  CONST_53  C80  C82  C84  C75    0.00   0.0  0
 H0W  CONST_54  C80  C78  C76  C75    0.00   0.0  0
 H0W  CONST_55  C82  C84  C75  C76    0.00   0.0  0
 H0W  CONST_56  C82  C80  C78  C76    0.00   0.0  0
 H0W  CONST_57  C84  C82  C80  C78    0.00   0.0  0
 H0W  CONST_58  C84  C75  C76  C78    0.00   0.0  0
 H0W  CONST_59  N47  C39  N40  C41  180.00   0.0  0
 H0W  CONST_60  N47  C39  C38  C45  180.00   0.0  0
 H0W  CONST_61  CL1  C8   C9   C2   180.00   0.0  0
 H0W  CONST_62  N36  C38  C45  C43  180.00   0.0  0
 H0W  CONST_63  C20  C19  N14  C12    0.00   0.0  0
 H0W  CONST_64  C18  C19  N14  C12  180.00   0.0  0
 H0W  CONST_65  N17  C15  N14  C12  180.00   0.0  0
 H0W  CONST_66  C9   C2   C3   C12  180.00   0.0  0
 H0W  CONST_67  C6   C4   C3   C12  180.00   0.0  0
 H0W  CONST_68  C34  C21  C20  C19    0.00   0.0  0
 H0W  CONST_69  C34  C21  N22  C24  180.00   0.0  0
 H0W  CONST_70  CL3  C30  C31  C24  180.00   0.0  0
 H0W  CONST_71  C34  C21  C20  C25  180.00   0.0  0
 H0W  CONST_72  CL3  C30  C28  C26  180.00   0.0  0
 H0W  CONST_73  CL1  C8   C6   C4   180.00   0.0  0
 H0W  CONST_74  N40  C39  C38  N36  180.00   0.0  0
 H0W  CONST_75  N47  C39  C38  N36    0.00   0.0  0
 H0W  CONST_76  H17  C4   C3   C2   180.00   0.0  0
 H0W  CONST_77  H19  C9   C2   C3   180.00   0.0  0
 H0W  CONST_78  H18  C6   C4   C3   180.00   0.0  0
 H0W  CONST_79  H4   C45  C43  C41  180.00   0.0  0
 H0W  CONST_80  H2   C41  C43  C45  180.00   0.0  0
 H0W  CONST_81  H34  C84  C75  C18    0.00   0.0  0
 H0W  CONST_82  H30  C76  C75  C18    0.00   0.0  0
 H0W  CONST_83  H14  C15  N17  C18  180.00   0.0  0
 H0W  CONST_84  H20  N22  C21  C20  180.00   0.0  0
 H0W  CONST_85  H15  C26  C25  C20    0.00   0.0  0
 H0W  CONST_86  H21  C31  C24  C25  180.00   0.0  0
 H0W  CONST_87  H16  C28  C26  C25  180.00   0.0  0
 H0W  CONST_88  H1   C2   C3   C4   180.00   0.0  0
 H0W  CONST_89  H3   C43  C45  C38  180.00   0.0  0
 H0W  CONST_90  H33  C82  C84  C75  180.00   0.0  0
 H0W  CONST_91  H31  C78  C76  C75  180.00   0.0  0
 H0W  CONST_92  H32  C80  C78  C76  180.00   0.0  0
 H0W  CONST_93  C38  N36  C34  C21  180.00   0.0  0
 H0W  CONST_94  C34  N36  C38  C45    0.00   0.0  0
 H0W  CONST_95  C39  C38  N36  C34  180.00   0.0  0
 H0W  CONST_96  H22  N36  C38  C45  180.00   0.0  0
 H0W  CONST_97  C38  N36  C34  O35    0.00   0.0  0
 H0W  Var_01    N40  C39  N47  C48   35.94  30.0  1
 H0W  Var_02    C56  C59  N47  C48   66.02  30.0  1
 H0W  Var_03    C39  N47  C48  C51  154.92  30.0  1
 H0W  Var_04    C54  C51  C48  N47   55.78  30.0  1
 H0W  Var_05    C54  C56  C59  N47  -52.93  30.0  1
 H0W  Var_06    O72  C73  N62  C54  173.58  30.0  1
 H0W  Var_07    C66  C63  N62  C54  167.56  30.0  1
 H0W  Var_08    C69  C66  C63  N62   43.19  30.0  1
 H0W  Var_09    O72  C69  C66  C63  -59.65  30.0  1
 H0W  Var_10    O35  C34  C21  C20    9.60  30.0  2

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
 H0W  chir_01  C12  N14  C3   C86  positiv
 H0W  chir_02  C54  C51  N62  C56  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
 H0W  plan-1  C12  0.020
 H0W  plan-1  C15  0.020
 H0W  plan-1  C18  0.020
 H0W  plan-1  C19  0.020
 H0W  plan-1  C20  0.020
 H0W  plan-1  N14  0.020
 H0W  plan-1  N17  0.020
 H0W  plan-1  C75  0.020
 H0W  plan-1  H14  0.020
 H0W  plan-2  N62  0.020
 H0W  plan-2  O72  0.020
 H0W  plan-2  C73  0.020
 H0W  plan-2  O74  0.020
 H0W  plan-3  C2   0.020
 H0W  plan-3  C3   0.020
 H0W  plan-3  C12  0.020
 H0W  plan-3  C4   0.020
 H0W  plan-3  C6   0.020
 H0W  plan-3  C8   0.020
 H0W  plan-3  C9   0.020
 H0W  plan-3  CL1  0.020
 H0W  plan-3  H1   0.020
 H0W  plan-3  H17  0.020
 H0W  plan-3  H18  0.020
 H0W  plan-3  H19  0.020
 H0W  plan-4  C41  0.020
 H0W  plan-4  C43  0.020
 H0W  plan-4  C45  0.020
 H0W  plan-4  N36  0.020
 H0W  plan-4  C38  0.020
 H0W  plan-4  C39  0.020
 H0W  plan-4  N40  0.020
 H0W  plan-4  N47  0.020
 H0W  plan-4  H3   0.020
 H0W  plan-4  H4   0.020
 H0W  plan-4  H2   0.020
 H0W  plan-5  C18  0.020
 H0W  plan-5  C75  0.020
 H0W  plan-5  C76  0.020
 H0W  plan-5  C78  0.020
 H0W  plan-5  C80  0.020
 H0W  plan-5  C82  0.020
 H0W  plan-5  C84  0.020
 H0W  plan-5  H30  0.020
 H0W  plan-5  H31  0.020
 H0W  plan-5  H32  0.020
 H0W  plan-5  H33  0.020
 H0W  plan-5  H34  0.020
 H0W  plan-6  C19  0.020
 H0W  plan-6  C20  0.020
 H0W  plan-6  C21  0.020
 H0W  plan-6  C24  0.020
 H0W  plan-6  C25  0.020
 H0W  plan-6  C26  0.020
 H0W  plan-6  C28  0.020
 H0W  plan-6  C30  0.020
 H0W  plan-6  N22  0.020
 H0W  plan-6  C31  0.020
 H0W  plan-6  CL3  0.020
 H0W  plan-6  C34  0.020
 H0W  plan-6  H15  0.020
 H0W  plan-6  H16  0.020
 H0W  plan-6  H20  0.020
 H0W  plan-6  H21  0.020
 H0W  plan-7  C21  0.020
 H0W  plan-7  C34  0.020
 H0W  plan-7  O35  0.020
 H0W  plan-7  N36  0.020
 H0W  plan-7  C38  0.020
 H0W  plan-7  H22  0.020
 H0W  plan-8  C54  0.020
 H0W  plan-8  N62  0.020
 H0W  plan-8  C63  0.020
 H0W  plan-8  C73  0.020

