# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 05:49:03 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1CN)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H]3CCCC[C@@H]3c4ccccc4)n5cc(nn5)C6CC6
#
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
 6WH  6WH  (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-[(1~{S},2~{R})-2-phenylcyclohexyl]pyrrolidine-2-carboxamide  ligand  78  40  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6WH
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
 6WH  C43  C  CH2   0  -0.425  -3.5182   4.1571   0.5301
 6WH  C46  C  CR6   0   0.195  -4.2410   0.3553   0.4241
 6WH  C47  C  CR16  0  -0.304  -3.6778  -0.2704   1.5362
 6WH  C49  C  CR16  0  -0.254  -3.4446  -1.6391   1.5402
 6WH  C51  C  CR16  0  -0.271  -3.7755  -2.4106   0.4325
 6WH  C53  C  CR16  0  -0.234  -4.3383  -1.8005  -0.6790
 6WH  C55  C  CR16  0  -0.332  -4.5645  -0.4301  -0.6791
 6WH  C57  C  C     0   0.526   1.8838   1.6883  -0.6521
 6WH  C59  C  CR6   0  -0.043   3.2797   1.3827  -0.2241
 6WH  C60  C  CR16  0  -0.418   4.3268   1.9768  -0.9274
 6WH  C12  C  CH2   0  -0.474  -0.1335  -6.0324   1.6682
 6WH  C15  C  CR15  0  -0.113   0.2239  -1.3522  -1.5941
 6WH  C17  C  CH2   0  -0.265   1.3281  -0.7588  -0.7200
 6WH  C21  C  CR15  0  -0.187  -0.3631   0.9230  -1.0900
 6WH  C23  C  CH2   0  -0.489  -0.9801  -0.4692  -1.2847
 6WH  C26  C  C     0   0.555  -1.0701   1.6197   0.0659
 6WH  C30  C  CH1   0  -0.054  -3.2286   2.6628   0.6356
 6WH  N1   N  NR5   0  -0.271  -0.0107  -2.7534  -1.3353
 6WH  N2   N  N     0  -0.103   0.1271  -3.6475  -2.2957
 6WH  N3   N  N     0  -0.330  -0.1498  -4.8055  -1.8017
 6WH  C4   C  CR5   0   0.197  -0.4773  -4.6723  -0.4961
 6WH  C5   C  CR15  0  -0.101  -0.3926  -3.3382  -0.1841
 6WH  C7   C  CH1   0  -0.347  -0.8287  -5.8232   0.3479
 6WH  C9   C  CH2   0  -0.482  -1.5690  -5.6261   1.6386
 6WH  N20  N  NR5   0  -0.480   1.0270   0.6578  -0.7776
 6WH  O27  O  O     0  -0.480  -0.6614   1.5237   1.2102
 6WH  N28  N  NH1   0  -0.632  -2.1985   2.2479  -0.2937
 6WH  C32  C  CH1   0  -0.349  -4.5068   1.8396   0.4033
 6WH  C34  C  CH2   0  -0.413  -5.5812   2.2553   1.4132
 6WH  C37  C  CH2   0  -0.436  -5.8728   3.7492   1.3256
 6WH  C40  C  CH2   0  -0.440  -4.6052   4.5749   1.5154
 6WH  O58  O  O     0  -0.484   1.5334   2.8383  -0.8817
 6WH  C62  C  CR6   0   0.383   5.6430   1.7593  -0.5374
 6WH  C63  C  CR6   0   0.010   5.9250   0.9617   0.5854
 6WH  C64  C  CR16  0  -0.281   4.8628   0.4112   1.2836
 6WH  C66  C  CR16  0  -0.280   3.5437   0.6038   0.8909
 6WH  C68  C  CH2   0  -0.347   7.3367   0.7359   1.0523
 6WH  N71  N  NH2   0  -0.789   7.8746   1.9410   1.6698
 6WH  O74  O  O2    0  -0.461   6.7037   2.2667  -1.1876
 6WH  C75  C  CH3   0  -0.440   6.4847   3.0666  -2.3323
 6WH  H1   H  HCH2  0   0.241  -2.5989   4.7180   0.7127
 6WH  H2   H  HCH2  0   0.218  -3.8378   4.3901  -0.4917
 6WH  H3   H  HCR6  0   0.247  -3.4134   0.3103   2.4122
 6WH  H4   H  HCR6  0   0.252  -3.0021  -2.1033   2.4132
 6WH  H5   H  HCR6  0   0.252  -3.5917  -3.4773   0.4337
 6WH  H6   H  HCR6  0   0.252  -4.5965  -2.3887  -1.5504
 6WH  H7   H  HCR6  0   0.247  -4.9956   0.0404  -1.5553
 6WH  H8   H  HCR6  0   0.283   4.0950   2.5942  -1.7850
 6WH  H9   H  HCH2  0   0.261   0.1113  -7.0471   1.9536
 6WH  H10  H  HCH2  0   0.254   0.5997  -5.2924   1.9642
 6WH  H11  H  HCR5  0   0.311   0.4993  -1.2769  -2.6459
 6WH  H12  H  HCH2  0   0.257   1.2586  -1.1465   0.3007
 6WH  H13  H  HCH2  0   0.288   2.3227  -0.9799  -1.1017
 6WH  H14  H  HCR5  0   0.297  -0.4400   1.5174  -2.0048
 6WH  H15  H  HCH2  0   0.287  -1.7339  -0.4840  -2.0683
 6WH  H16  H  HCH2  0   0.281  -1.4589  -0.8078  -0.3635
 6WH  H17  H  HCH1  0   0.247  -2.8524   2.4542   1.6401
 6WH  H18  H  HCR5  0   0.311  -0.5762  -2.7904   0.7248
 6WH  H19  H  HCH1  0   0.271  -1.0664  -6.7187  -0.2139
 6WH  H20  H  HCH2  0   0.265  -2.3198  -6.3601   1.8994
 6WH  H21  H  HCH2  0   0.247  -1.8192  -4.6146   1.9347
 6WH  H22  H  HNH1  0   0.396  -2.4378   2.2632  -1.2743
 6WH  H23  H  HCH1  0   0.239  -4.8793   2.0948  -0.5980
 6WH  H24  H  HCH2  0   0.239  -6.4914   1.6788   1.2325
 6WH  H25  H  HCH2  0   0.220  -5.2441   2.0024   2.4246
 6WH  H26  H  HCH2  0   0.216  -6.3058   3.9731   0.3448
 6WH  H27  H  HCH2  0   0.234  -6.6232   4.0273   2.0691
 6WH  H28  H  HCH2  0   0.216  -4.2361   4.4470   2.5386
 6WH  H29  H  HCH2  0   0.236  -4.8239   5.6383   1.3955
 6WH  H30  H  HCR6  0   0.256   5.0724  -0.1905   2.1600
 6WH  H31  H  HCR6  0   0.260   2.7413   0.1637   1.4684
 6WH  H32  H  HCH2  0   0.215   7.3382  -0.1372   1.7177
 6WH  H33  H  HCH2  0   0.234   7.9724   0.4739   0.2038
 6WH  H34  H  HNH2  0   0.341   7.3713   2.1267   2.5286
 6WH  H35  H  HNH2  0   0.349   8.8334   1.7697   1.9463
 6WH  H37  H  HCH3  0   0.261   7.4667   3.3476  -2.7040
 6WH  H38  H  HCH3  0   0.229   5.9536   2.5232  -3.1182
 6WH  H39  H  HCH3  0   0.230   5.9264   3.9752  -2.0928

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
 6WH  N71  C68  single    1.457  0.020  1.457
 6WH  C68  C63  single    1.504  0.020  1.504
 6WH  O74  C75  single    1.414  0.020  1.414
 6WH  O74  C62  single    1.344  0.020  1.344
 6WH  C63  C62  aromatic  1.406  0.020  1.406
 6WH  C63  C64  aromatic  1.385  0.020  1.385
 6WH  C62  C60  aromatic  1.390  0.020  1.390
 6WH  C64  C66  aromatic  1.390  0.020  1.390
 6WH  C60  C59  aromatic  1.394  0.020  1.394
 6WH  C66  C59  aromatic  1.385  0.020  1.385
 6WH  C59  C57  single    1.492  0.020  1.492
 6WH  N3   N2   aromatic  1.289  0.020  1.289
 6WH  N3   C4   aromatic  1.353  0.020  1.353
 6WH  N2   N1   aromatic  1.319  0.020  1.319
 6WH  C17  N20  single    1.449  0.020  1.449
 6WH  C17  C15  single    1.528  0.020  1.528
 6WH  C57  N20  single    1.346  0.020  1.346
 6WH  C57  O58  double    1.224  0.020  1.224
 6WH  C4   C7   single    1.470  0.020  1.470
 6WH  C4   C5   aromatic  1.373  0.020  1.373
 6WH  N1   C15  single    1.444  0.020  1.444
 6WH  N1   C5   aromatic  1.346  0.020  1.346
 6WH  N20  C21  single    1.449  0.020  1.449
 6WH  C7   C12  single    1.507  0.020  1.507
 6WH  C7   C9   single    1.501  0.020  1.501
 6WH  C15  C23  single    1.525  0.020  1.525
 6WH  C12  C9   single    1.492  0.020  1.492
 6WH  O27  C26  double    1.219  0.020  1.219
 6WH  C21  C23  single    1.535  0.020  1.535
 6WH  C21  C26  single    1.524  0.020  1.524
 6WH  C26  N28  single    1.341  0.020  1.341
 6WH  N28  C30  single    1.448  0.020  1.448
 6WH  C30  C43  single    1.526  0.020  1.526
 6WH  C30  C32  single    1.538  0.020  1.538
 6WH  C43  C40  single    1.525  0.020  1.525
 6WH  C49  C47  aromatic  1.388  0.020  1.388
 6WH  C49  C51  aromatic  1.390  0.020  1.390
 6WH  C47  C46  aromatic  1.395  0.020  1.395
 6WH  C51  C53  aromatic  1.387  0.020  1.387
 6WH  C46  C32  single    1.508  0.020  1.508
 6WH  C46  C55  aromatic  1.392  0.020  1.392
 6WH  C40  C37  single    1.525  0.020  1.525
 6WH  C32  C34  single    1.532  0.020  1.532
 6WH  C53  C55  aromatic  1.389  0.020  1.389
 6WH  C34  C37  single    1.525  0.020  1.525
 6WH  C43  H1   single    0.970  0.020  1.090
 6WH  C43  H2   single    0.970  0.020  1.090
 6WH  C47  H3   single    0.930  0.020  1.080
 6WH  C49  H4   single    0.930  0.020  1.080
 6WH  C51  H5   single    0.930  0.020  1.080
 6WH  C53  H6   single    0.930  0.020  1.080
 6WH  C55  H7   single    0.930  0.020  1.080
 6WH  C60  H8   single    0.930  0.020  1.080
 6WH  C12  H9   single    0.970  0.020  1.090
 6WH  C12  H10  single    0.970  0.020  1.090
 6WH  C15  H11  single    0.970  0.020  1.090
 6WH  C17  H12  single    0.970  0.020  1.090
 6WH  C17  H13  single    0.970  0.020  1.090
 6WH  C21  H14  single    0.970  0.020  1.090
 6WH  C23  H15  single    0.970  0.020  1.090
 6WH  C23  H16  single    0.970  0.020  1.090
 6WH  C30  H17  single    0.970  0.020  1.090
 6WH  C5   H18  single    0.930  0.020  1.080
 6WH  C7   H19  single    0.970  0.020  1.090
 6WH  C9   H20  single    0.970  0.020  1.090
 6WH  C9   H21  single    0.970  0.020  1.090
 6WH  N28  H22  single    0.860  0.020  1.020
 6WH  C32  H23  single    0.970  0.020  1.090
 6WH  C34  H24  single    0.970  0.020  1.090
 6WH  C34  H25  single    0.970  0.020  1.090
 6WH  C37  H26  single    0.970  0.020  1.090
 6WH  C37  H27  single    0.970  0.020  1.090
 6WH  C40  H28  single    0.970  0.020  1.090
 6WH  C40  H29  single    0.970  0.020  1.090
 6WH  C64  H30  single    0.930  0.020  1.080
 6WH  C66  H31  single    0.930  0.020  1.080
 6WH  C68  H32  single    0.970  0.020  1.090
 6WH  C68  H33  single    0.970  0.020  1.090
 6WH  N71  H34  single    0.890  0.020  1.040
 6WH  N71  H35  single    0.890  0.020  1.040
 6WH  C75  H37  single    0.970  0.020  1.090
 6WH  C75  H38  single    0.970  0.020  1.090
 6WH  C75  H39  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
 6WH  H2   C43  H1   106.99  3.000
 6WH  H2   C43  C40  109.65  3.000
 6WH  H1   C43  C40  110.56  3.000
 6WH  H2   C43  C30  109.15  3.000
 6WH  H1   C43  C30  109.36  3.000
 6WH  C40  C43  C30  111.03  3.000
 6WH  C32  C46  C55  120.22  3.000
 6WH  C55  C46  C47  118.20  3.000
 6WH  C32  C46  C47  121.58  3.000
 6WH  H3   C47  C49  119.01  3.000
 6WH  H3   C47  C46  120.17  3.000
 6WH  C49  C47  C46  120.82  3.000
 6WH  H4   C49  C51  120.11  3.000
 6WH  H4   C49  C47  119.57  3.000
 6WH  C51  C49  C47  120.32  3.000
 6WH  H5   C51  C53  120.21  3.000
 6WH  H5   C51  C49  120.38  3.000
 6WH  C53  C51  C49  119.41  3.000
 6WH  H6   C53  C55  119.81  3.000
 6WH  H6   C53  C51  120.18  3.000
 6WH  C55  C53  C51  120.00  3.000
 6WH  H7   C55  C53  119.54  3.000
 6WH  H7   C55  C46  119.21  3.000
 6WH  C53  C55  C46  121.24  3.000
 6WH  O58  C57  N20  121.31  3.000
 6WH  O58  C57  C59  120.94  3.000
 6WH  N20  C57  C59  117.75  3.000
 6WH  C66  C59  C60  120.16  3.000
 6WH  C66  C59  C57  121.63  3.000
 6WH  C60  C59  C57  118.08  3.000
 6WH  H8   C60  C62  120.97  3.000
 6WH  H8   C60  C59  118.83  3.000
 6WH  C62  C60  C59  120.19  3.000
 6WH  H10  C12  H9   114.55  3.000
 6WH  H10  C12  C9   118.07  3.000
 6WH  H9   C12  C9   118.57  3.000
 6WH  H10  C12  C7   117.20  3.000
 6WH  H9   C12  C7   117.75  3.000
 6WH  C9   C12  C7    60.06  3.000
 6WH  H11  C15  N1   106.33  3.000
 6WH  H11  C15  C23  110.81  3.000
 6WH  N1   C15  C23  113.41  3.000
 6WH  H11  C15  C17  110.03  3.000
 6WH  C23  C15  C17  103.27  3.000
 6WH  N1   C15  C17  113.05  3.000
 6WH  H13  C17  H12  108.27  3.000
 6WH  H13  C17  N20  112.00  3.000
 6WH  H12  C17  N20  111.73  3.000
 6WH  H13  C17  C15  112.39  3.000
 6WH  H12  C17  C15  110.50  3.000
 6WH  N20  C17  C15  101.92  3.000
 6WH  H14  C21  N20  110.32  3.000
 6WH  H14  C21  C26  110.70  3.000
 6WH  N20  C21  C26  111.42  3.000
 6WH  H14  C21  C23  111.01  3.000
 6WH  C26  C21  C23  108.93  3.000
 6WH  N20  C21  C23  104.29  3.000
 6WH  H16  C23  H15  107.44  3.000
 6WH  H16  C23  C21  110.52  3.000
 6WH  H15  C23  C21  112.48  3.000
 6WH  H16  C23  C15  109.74  3.000
 6WH  H15  C23  C15  113.15  3.000
 6WH  C21  C23  C15  103.51  3.000
 6WH  N28  C26  O27  124.82  3.000
 6WH  N28  C26  C21  113.66  3.000
 6WH  O27  C26  C21  121.37  3.000
 6WH  H17  C30  C32  108.83  3.000
 6WH  H17  C30  N28  106.87  3.000
 6WH  C32  C30  N28  109.93  3.000
 6WH  H17  C30  C43  108.42  3.000
 6WH  C32  C30  C43  110.86  3.000
 6WH  N28  C30  C43  111.80  3.000
 6WH  C5   N1   N2   110.95  3.000
 6WH  C5   N1   C15  128.37  3.000
 6WH  N2   N1   C15  120.67  3.000
 6WH  N3   N2   N1   107.90  3.000
 6WH  C4   N3   N2   109.48  3.000
 6WH  C7   C4   C5   130.18  3.000
 6WH  C5   C4   N3   107.46  3.000
 6WH  C7   C4   N3   122.35  3.000
 6WH  H18  C5   C4   132.50  3.000
 6WH  H18  C5   N1   123.30  3.000
 6WH  C4   C5   N1   104.20  3.000
 6WH  H19  C7   C9   116.50  3.000
 6WH  H19  C7   C4   113.70  3.000
 6WH  C9   C7   C4   120.59  3.000
 6WH  H19  C7   C12  116.15  3.000
 6WH  C9   C7   C12   59.49  3.000
 6WH  C4   C7   C12  120.10  3.000
 6WH  H21  C9   H20  114.03  3.000
 6WH  H21  C9   C7   118.14  3.000
 6WH  H20  C9   C7   117.42  3.000
 6WH  H21  C9   C12  118.11  3.000
 6WH  H20  C9   C12  118.56  3.000
 6WH  C7   C9   C12   60.45  3.000
 6WH  C21  N20  C17  112.75  3.000
 6WH  C21  N20  C57  119.38  3.000
 6WH  C17  N20  C57  127.75  3.000
 6WH  H22  N28  C30  116.77  3.000
 6WH  H22  N28  C26  117.85  3.000
 6WH  C30  N28  C26  124.12  3.000
 6WH  H23  C32  C34  107.46  3.000
 6WH  H23  C32  C30  107.17  3.000
 6WH  C34  C32  C30  109.76  3.000
 6WH  H23  C32  C46  107.52  3.000
 6WH  C34  C32  C46  112.43  3.000
 6WH  C30  C32  C46  112.23  3.000
 6WH  H25  C34  H24  106.70  3.000
 6WH  H25  C34  C37  109.76  3.000
 6WH  H24  C34  C37  110.38  3.000
 6WH  H25  C34  C32  109.27  3.000
 6WH  H24  C34  C32  109.39  3.000
 6WH  C37  C34  C32  111.23  3.000
 6WH  H27  C37  H26  106.61  3.000
 6WH  H27  C37  C40  110.40  3.000
 6WH  H26  C37  C40  109.23  3.000
 6WH  H27  C37  C34  109.99  3.000
 6WH  H26  C37  C34  109.11  3.000
 6WH  C40  C37  C34  111.38  3.000
 6WH  H29  C40  H28  106.49  3.000
 6WH  H29  C40  C37  110.32  3.000
 6WH  H28  C40  C37  109.47  3.000
 6WH  H29  C40  C43  109.78  3.000
 6WH  H28  C40  C43  109.35  3.000
 6WH  C37  C40  C43  111.33  3.000
 6WH  O74  C62  C63  116.25  3.000
 6WH  C63  C62  C60  120.19  3.000
 6WH  O74  C62  C60  123.55  3.000
 6WH  C68  C63  C64  120.24  3.000
 6WH  C64  C63  C62  118.31  3.000
 6WH  C68  C63  C62  121.43  3.000
 6WH  H30  C64  C66  119.28  3.000
 6WH  H30  C64  C63  118.69  3.000
 6WH  C66  C64  C63  122.03  3.000
 6WH  H31  C66  C64  119.78  3.000
 6WH  H31  C66  C59  121.12  3.000
 6WH  C64  C66  C59  119.09  3.000
 6WH  H33  C68  H32  106.23  3.000
 6WH  H33  C68  N71  108.23  3.000
 6WH  H32  C68  N71  113.60  3.000
 6WH  H33  C68  C63  109.95  3.000
 6WH  H32  C68  C63  107.99  3.000
 6WH  N71  C68  C63  110.73  3.000
 6WH  H35  N71  H34  105.67  3.000
 6WH  H35  N71  C68  108.99  3.000
 6WH  H34  N71  C68  109.12  3.000
 6WH  C75  O74  C62  118.90  3.000
 6WH  H39  C75  H38  108.82  3.000
 6WH  H39  C75  H37  108.75  3.000
 6WH  H38  C75  H37  108.76  3.000
 6WH  H39  C75  O74  111.84  3.000
 6WH  H38  C75  O74  112.10  3.000
 6WH  H37  C75  O74  106.45  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
 6WH  CONST_01  C51  C49  C47  C46     0.00   0.0  0
 6WH  CONST_02  C51  C53  C55  C46     0.00   0.0  0
 6WH  CONST_03  C53  C51  C49  C47     0.00   0.0  0
 6WH  CONST_04  C53  C55  C46  C47     0.00   0.0  0
 6WH  CONST_05  C55  C46  C47  C49     0.00   0.0  0
 6WH  CONST_06  C55  C53  C51  C49     0.00   0.0  0
 6WH  CONST_07  C63  C62  C60  C59     0.00   0.0  0
 6WH  CONST_08  C63  C64  C66  C59     0.00   0.0  0
 6WH  CONST_09  C64  C63  C62  C60     0.00   0.0  0
 6WH  CONST_10  C64  C66  C59  C60     0.00   0.0  0
 6WH  CONST_11  C4   N3   N2   N1      0.00   0.0  0
 6WH  CONST_12  N3   C4   C5   N1      0.00   0.0  0
 6WH  CONST_13  C5   C4   N3   N2      0.00   0.0  0
 6WH  CONST_14  C4   C5   N1   N2      0.00   0.0  0
 6WH  CONST_15  C5   N1   N2   N3      0.00   0.0  0
 6WH  CONST_16  C66  C64  C63  C62     0.00   0.0  0
 6WH  CONST_17  C66  C59  C60  C62     0.00   0.0  0
 6WH  CONST_18  C32  C46  C47  C49   180.00   0.0  0
 6WH  CONST_19  C32  C46  C55  C53   180.00   0.0  0
 6WH  CONST_20  N3   N2   N1   C15   180.00   0.0  0
 6WH  CONST_21  C4   C5   N1   C15   180.00   0.0  0
 6WH  CONST_22  C7   C4   C5   N1    180.00   0.0  0
 6WH  CONST_23  C7   C4   N3   N2    180.00   0.0  0
 6WH  CONST_24  C62  C60  C59  C57   180.00   0.0  0
 6WH  CONST_25  C64  C66  C59  C57   180.00   0.0  0
 6WH  CONST_26  O74  C62  C60  C59   180.00   0.0  0
 6WH  CONST_27  C68  C63  C62  C60   180.00   0.0  0
 6WH  CONST_28  O74  C62  C63  C64   180.00   0.0  0
 6WH  CONST_29  C68  C63  C64  C66   180.00   0.0  0
 6WH  CONST_30  C17  N20  C57  C59     0.00   0.0  0
 6WH  CONST_31  C21  N20  C57  C59   180.00   0.0  0
 6WH  CONST_32  H4   C49  C47  C46   180.00   0.0  0
 6WH  CONST_33  H6   C53  C55  C46   180.00   0.0  0
 6WH  CONST_34  H5   C51  C49  C47   180.00   0.0  0
 6WH  CONST_35  H7   C55  C46  C47   180.00   0.0  0
 6WH  CONST_36  H3   C47  C49  C51   180.00   0.0  0
 6WH  CONST_37  H30  C64  C66  C59   180.00   0.0  0
 6WH  CONST_38  H31  C66  C59  C60   180.00   0.0  0
 6WH  CONST_39  H18  C5   N1   C15     0.00   0.0  0
 6WH  CONST_40  H8   C60  C62  C63   180.00   0.0  0
 6WH  CONST_41  O58  C57  N20  C17   180.00   0.0  0
 6WH  CONST_42  O58  C57  N20  C21     0.00   0.0  0
 6WH  CONST_44  O27  C26  N28  C30     0.00   0.0  0
 6WH  CONST_45  H22  N28  C26  C21     0.00   0.0  0
 6WH  Var_01    C34  C37  C40  C43    54.79  30.0  1
 6WH  Var_02    N3   C4   C7   C12   128.20  30.0  2
 6WH  Var_03    C4   C7   C9   C12  -109.14  30.0  1
 6WH  Var_04    C21  N20  C17  C15    23.86  30.0  1
 6WH  Var_05    C37  C40  C43  C30   -55.34  30.0  1
 6WH  Var_06    C40  C37  C34  C32   -55.95  30.0  1
 6WH  Var_07    N20  C57  C59  C60   133.56  30.0  2
 6WH  Var_08    N71  C68  C63  C62    72.40  30.0  1
 6WH  Var_09    H37  C75  O74  C62  -178.84  30.0  3
 6WH  Var_10    H34  N71  C68  C63    66.90  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
 6WH  chir_01  C15  C17  N1   C23  negativ
 6WH  chir_02  C21  N20  C26  C23  positiv
 6WH  chir_03  C30  N28  C43  C32  negativ
 6WH  chir_05  C32  C30  C46  C34  negativ
 6WH  chir_06  C7   C4   C12  C9   both

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
 6WH  plan-1  C15  0.020
 6WH  plan-1  N1   0.020
 6WH  plan-1  N2   0.020
 6WH  plan-1  N3   0.020
 6WH  plan-1  C4   0.020
 6WH  plan-1  C5   0.020
 6WH  plan-1  C7   0.020
 6WH  plan-1  H18  0.020
 6WH  plan-2  C46  0.020
 6WH  plan-2  C47  0.020
 6WH  plan-2  C49  0.020
 6WH  plan-2  C51  0.020
 6WH  plan-2  C53  0.020
 6WH  plan-2  C55  0.020
 6WH  plan-2  C32  0.020
 6WH  plan-2  H3   0.020
 6WH  plan-2  H4   0.020
 6WH  plan-2  H5   0.020
 6WH  plan-2  H6   0.020
 6WH  plan-2  H7   0.020
 6WH  plan-3  C21  0.020
 6WH  plan-3  C26  0.020
 6WH  plan-3  C30  0.020
 6WH  plan-3  O27  0.020
 6WH  plan-3  N28  0.020
 6WH  plan-3  H22  0.020
 6WH  plan-4  C57  0.020
 6WH  plan-4  C59  0.020
 6WH  plan-4  C60  0.020
 6WH  plan-4  C62  0.020
 6WH  plan-4  C63  0.020
 6WH  plan-4  C64  0.020
 6WH  plan-4  C66  0.020
 6WH  plan-4  C68  0.020
 6WH  plan-4  O74  0.020
 6WH  plan-4  H8   0.020
 6WH  plan-4  H30  0.020
 6WH  plan-4  H31  0.020
 6WH  plan-5  C57  0.020
 6WH  plan-5  C59  0.020
 6WH  plan-5  C17  0.020
 6WH  plan-5  C21  0.020
 6WH  plan-5  N20  0.020
 6WH  plan-5  O58  0.020

