# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 00:30:59 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C@H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C
#
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
 3Z9  3Z9  'methyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate'  ligand  87  47  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3Z9
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
 3Z9  C13  C  CH1   0  -0.320  -1.0681   0.8287  -1.2634
 3Z9  C18  C  CH1   0  -0.138   2.7089   1.0783  -1.7179
 3Z9  C15  C  C     0   0.590   0.3852   1.2571  -1.0530
 3Z9  C19  C  CH2   0  -0.466   3.3797   0.4124  -2.9277
 3Z9  C20  C  CH2   0  -0.472   2.3021   0.4559  -4.0024
 3Z9  C21  C  CH2   0  -0.288   1.0366   0.1507  -3.2151
 3Z9  C22  C  CR6   0   0.257   3.1948   0.5051  -0.4031
 3Z9  C23  C  CR16  0  -0.456  -1.5947  -1.5418  -1.9770
 3Z9  C24  C  CR6   0   0.326  -1.7199  -2.8987  -1.7322
 3Z9  C34  C  CR16  0  -0.325   4.0415  -0.7579   1.9700
 3Z9  C27  C  CR16  0  -0.305  -0.8794  -1.1632   0.2765
 3Z9  C33  C  CR6   0   0.423   3.1207  -1.3896   1.1323
 3Z9  C1   C  CR16  0  -0.394  -3.9543   2.0436   0.7255
 3Z9  C2   C  CR16  0  -0.310  -5.3908   0.9133  -1.3401
 3Z9  C3   C  CR16  0  -0.313  -4.0073   0.9620  -1.4111
 3Z9  C4   C  CR6   0   0.405  -3.2588   1.5338  -0.3748
 3Z9  C5   C  CR6   0   0.076  -6.0838   1.4175  -0.2488
 3Z9  C6   C  CR6   0  -0.059  -5.3384   1.9868   0.7873
 3Z9  C7   C  C     0   0.509  -6.0235   2.5686   1.9783
 3Z9  N8   N  NH1   0  -0.641  -7.3256   2.2607   2.1022
 3Z9  C9   C  CH2   0  -0.282  -8.0042   1.2648   1.2937
 3Z9  C10  C  CH2   0  -0.515  -7.5816   1.4019  -0.1552
 3Z9  O11  O  O     0  -0.489  -5.4365   3.2896   2.7775
 3Z9  N12  N  NH1   0  -0.697  -1.8903   1.6524  -0.4213
 3Z9  C14  C  CR6   0   0.158  -1.1771  -0.6622  -0.9772
 3Z9  O16  O  O     0  -0.474   0.7055   1.9235  -0.0774
 3Z9  N17  N  NT    0  -0.488   1.2879   0.8090  -1.9359
 3Z9  C25  C  CR6   0   0.304  -1.4225  -3.4021  -0.4497
 3Z9  C26  C  CR16  0  -0.387  -0.9992  -2.5268   0.5387
 3Z9  O28  O  O2    0  -0.460  -1.5895  -4.7270  -0.2955
 3Z9  C29  C  CH3   0  -0.442  -1.3597  -5.2865   0.9812
 3Z9  O30  O  O2    0  -0.463  -2.1230  -3.8100  -2.6357
 3Z9  C31  C  CH3   0  -0.439  -2.4399  -3.3664  -3.9391
 3Z9  C32  C  CR16  0  -0.393   2.7230  -0.7457  -0.0394
 3Z9  C35  C  CR16  0  -0.216   4.5276   0.4844   1.6136
 3Z9  C36  C  CR6   0  -0.304   4.1193   1.1205   0.4467
 3Z9  S37  S  S     0   1.200   4.8175   2.7223   0.1269
 3Z9  C38  C  CH1   0  -0.421   3.4981   3.9025   0.5051
 3Z9  O39  O  OS    0  -0.668   5.9024   2.9374   1.0878
 3Z9  O40  O  OS    0  -0.668   5.1535   2.8264  -1.2957
 3Z9  C41  C  CH3   0  -0.657   3.0941   3.7930   1.9646
 3Z9  C42  C  CH3   0  -0.657   3.9803   5.2934   0.1208
 3Z9  C44  C  C     0   0.760   2.7610  -3.4559   2.4449
 3Z9  O45  O  O2    0  -0.476   2.0643  -4.5751   2.2767
 3Z9  O46  O  O     0  -0.481   3.4561  -3.2203   3.4040
 3Z9  C47  C  CH3   0  -0.421   2.1323  -5.5470   3.3187
 3Z9  H57  H  HCH1  0   0.289  -1.3370   1.0055  -2.3103
 3Z9  H58  H  HCH1  0   0.275   2.8714   2.1540  -1.7692
 3Z9  H60  H  HCH2  0   0.271   4.2990   0.9255  -3.2016
 3Z9  H59  H  HCH2  0   0.250   3.6322  -0.6244  -2.6943
 3Z9  H62  H  HCH2  0   0.247   2.2380   1.4509  -4.4469
 3Z9  H61  H  HCH2  0   0.261   2.4698  -0.2639  -4.8020
 3Z9  H64  H  HCH2  0   0.266   0.1388   0.5381  -3.6958
 3Z9  H63  H  HCH2  0   0.252   0.9078  -0.9273  -3.0802
 3Z9  H65  H  HCR6  0   0.284  -1.8291  -1.1443  -2.9567
 3Z9  H75  H  HCR6  0   0.291   4.3824  -1.2126   2.8844
 3Z9  H67  H  HCR6  0   0.254  -0.5535  -0.5074   1.0743
 3Z9  H48  H  HCR6  0   0.258  -3.4029   2.4890   1.5449
 3Z9  H49  H  HCR6  0   0.252  -5.9384   0.4646  -2.1604
 3Z9  H50  H  HCR6  0   0.259  -3.5214   0.5535  -2.2860
 3Z9  H51  H  HNH1  0   0.399  -7.7926   2.5979   2.9305
 3Z9  H53  H  HCH2  0   0.238  -7.7797   0.2559   1.6560
 3Z9  H52  H  HCH2  0   0.263  -9.0765   1.4187   1.4005
 3Z9  H55  H  HCH2  0   0.254  -7.9958   2.3261  -0.5716
 3Z9  H54  H  HCH2  0   0.259  -7.9972   0.5780  -0.7369
 3Z9  H56  H  HNH1  0   0.382  -1.4444   1.9478   0.4341
 3Z9  H66  H  HCR6  0   0.284  -0.7641  -2.8866   1.5318
 3Z9  H68  H  HCH3  0   0.223  -0.3226  -5.1591   1.2997
 3Z9  H69  H  HCH3  0   0.230  -2.0176  -4.8560   1.7407
 3Z9  H70  H  HCH3  0   0.262  -1.5712  -6.3495   0.8958
 3Z9  H72  H  HCH3  0   0.263  -2.7316  -4.2491  -4.5026
 3Z9  H71  H  HCH3  0   0.228  -3.2737  -2.6590  -3.9413
 3Z9  H73  H  HCH3  0   0.227  -1.5825  -2.9021  -4.4339
 3Z9  H74  H  HCR6  0   0.272   2.0078  -1.2403  -0.6868
 3Z9  H76  H  HCR6  0   0.285   5.2405   0.9629   2.2703
 3Z9  H77  H  HCH1  0   0.304   2.6580   3.6035  -0.1249
 3Z9  H78  H  HCH3  0   0.243   3.9108   4.0669   2.6314
 3Z9  H79  H  HCH3  0   0.259   2.2688   4.4808   2.1482
 3Z9  H80  H  HCH3  0   0.254   2.7477   2.7926   2.2204
 3Z9  H83  H  HCH3  0   0.254   4.2478   5.3625  -0.9320
 3Z9  H81  H  HCH3  0   0.261   3.1729   6.0019   0.3031
 3Z9  H82  H  HCH3  0   0.243   4.8348   5.6024   0.7226
 3Z9  H84  H  HNH1  0   0.418   1.9358  -2.9824   0.6596
 3Z9  H85  H  HCH3  0   0.253   1.5203  -6.3793   2.9844
 3Z9  H87  H  HCH3  0   0.246   3.1531  -5.8932   3.4765
 3Z9  H86  H  HCH3  0   0.243   1.7311  -5.1585   4.2540
 3Z9  N43  N  NH1   0  -0.778   2.5610  -2.6359   1.3736

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
 3Z9  C42  C38  single    1.521  0.020  1.521
 3Z9  O39  S37  double    1.465  0.020  1.465
 3Z9  C38  S37  single    1.810  0.020  1.810
 3Z9  C38  C41  single    1.518  0.020  1.518
 3Z9  C35  C34  aromatic  1.381  0.020  1.381
 3Z9  C35  C36  aromatic  1.390  0.020  1.390
 3Z9  S37  C36  single    1.776  0.020  1.776
 3Z9  S37  O40  double    1.465  0.020  1.465
 3Z9  C34  C33  aromatic  1.396  0.020  1.396
 3Z9  C36  C22  aromatic  1.398  0.020  1.398
 3Z9  C33  N43  single    1.387  0.020  1.387
 3Z9  C33  C32  aromatic  1.395  0.020  1.395
 3Z9  C22  C32  aromatic  1.385  0.020  1.385
 3Z9  C22  C18  single    1.514  0.020  1.514
 3Z9  N43  C44  single    1.364  0.020  1.364
 3Z9  C31  O30  single    1.413  0.020  1.413
 3Z9  C18  C19  single    1.535  0.020  1.535
 3Z9  C18  N17  single    1.463  0.020  1.463
 3Z9  C44  O45  single    1.329  0.020  1.329
 3Z9  C44  O46  double    1.208  0.020  1.208
 3Z9  O45  C47  single    1.427  0.020  1.427
 3Z9  O16  C15  double    1.224  0.020  1.224
 3Z9  C19  C20  single    1.523  0.020  1.523
 3Z9  O30  C24  single    1.345  0.020  1.345
 3Z9  C15  N17  single    1.340  0.020  1.340
 3Z9  C15  C13  single    1.530  0.020  1.530
 3Z9  N17  C21  single    1.460  0.020  1.460
 3Z9  C20  C21  single    1.521  0.020  1.521
 3Z9  C23  C24  aromatic  1.384  0.020  1.384
 3Z9  C23  C14  aromatic  1.396  0.020  1.396
 3Z9  C24  C25  aromatic  1.410  0.020  1.410
 3Z9  N12  C13  single    1.437  0.020  1.437
 3Z9  N12  C4   single    1.374  0.020  1.374
 3Z9  C13  C14  single    1.522  0.020  1.522
 3Z9  C14  C27  aromatic  1.383  0.020  1.383
 3Z9  C3   C4   aromatic  1.400  0.020  1.400
 3Z9  C3   C2   aromatic  1.386  0.020  1.386
 3Z9  C25  O28  single    1.344  0.020  1.344
 3Z9  C25  C26  aromatic  1.387  0.020  1.387
 3Z9  C4   C1   aromatic  1.398  0.020  1.398
 3Z9  O28  C29  single    1.413  0.020  1.413
 3Z9  C2   C5   aromatic  1.388  0.020  1.388
 3Z9  C27  C26  aromatic  1.394  0.020  1.394
 3Z9  C1   C6   aromatic  1.387  0.020  1.387
 3Z9  C5   C6   aromatic  1.398  0.020  1.398
 3Z9  C5   C10  single    1.501  0.020  1.501
 3Z9  C6   C7   single    1.492  0.020  1.492
 3Z9  C10  C9   single    1.516  0.020  1.516
 3Z9  C7   O11  double    1.226  0.020  1.226
 3Z9  C7   N8   single    1.344  0.020  1.344
 3Z9  C9   N8   single    1.451  0.020  1.451
 3Z9  C13  H57  single    0.970  0.020  1.090
 3Z9  C18  H58  single    0.970  0.020  1.090
 3Z9  C19  H60  single    0.970  0.020  1.090
 3Z9  C19  H59  single    0.970  0.020  1.090
 3Z9  C20  H62  single    0.970  0.020  1.090
 3Z9  C20  H61  single    0.970  0.020  1.090
 3Z9  C21  H64  single    0.970  0.020  1.090
 3Z9  C21  H63  single    0.970  0.020  1.090
 3Z9  C23  H65  single    0.930  0.020  1.080
 3Z9  C34  H75  single    0.930  0.020  1.080
 3Z9  C27  H67  single    0.930  0.020  1.080
 3Z9  C1   H48  single    0.930  0.020  1.080
 3Z9  C2   H49  single    0.930  0.020  1.080
 3Z9  C3   H50  single    0.930  0.020  1.080
 3Z9  N8   H51  single    0.860  0.020  1.020
 3Z9  C9   H53  single    0.970  0.020  1.090
 3Z9  C9   H52  single    0.970  0.020  1.090
 3Z9  C10  H55  single    0.970  0.020  1.090
 3Z9  C10  H54  single    0.970  0.020  1.090
 3Z9  N12  H56  single    0.890  0.020  1.040
 3Z9  C26  H66  single    0.930  0.020  1.080
 3Z9  C29  H68  single    0.970  0.020  1.090
 3Z9  C29  H69  single    0.970  0.020  1.090
 3Z9  C29  H70  single    0.970  0.020  1.090
 3Z9  C31  H72  single    0.970  0.020  1.090
 3Z9  C31  H71  single    0.970  0.020  1.090
 3Z9  C31  H73  single    0.970  0.020  1.090
 3Z9  C32  H74  single    0.930  0.020  1.080
 3Z9  C35  H76  single    0.930  0.020  1.080
 3Z9  C38  H77  single    0.970  0.020  1.090
 3Z9  C41  H78  single    0.970  0.020  1.090
 3Z9  C41  H79  single    0.970  0.020  1.090
 3Z9  C41  H80  single    0.970  0.020  1.090
 3Z9  C42  H83  single    0.970  0.020  1.090
 3Z9  C42  H81  single    0.970  0.020  1.090
 3Z9  C42  H82  single    0.970  0.020  1.090
 3Z9  N43  H84  single    0.860  0.020  1.020
 3Z9  C47  H85  single    0.970  0.020  1.090
 3Z9  C47  H87  single    0.970  0.020  1.090
 3Z9  C47  H86  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
 3Z9  H57  C13  C14  108.68  3.000
 3Z9  H57  C13  N12  109.10  3.000
 3Z9  C14  C13  N12  114.24  3.000
 3Z9  H57  C13  C15  108.63  3.000
 3Z9  C14  C13  C15  108.45  3.000
 3Z9  N12  C13  C15  107.61  3.000
 3Z9  H58  C18  N17  108.65  3.000
 3Z9  H58  C18  C22  111.52  3.000
 3Z9  N17  C18  C22  111.81  3.000
 3Z9  H58  C18  C19  109.03  3.000
 3Z9  N17  C18  C19  103.13  3.000
 3Z9  C22  C18  C19  112.32  3.000
 3Z9  N17  C15  O16  122.07  3.000
 3Z9  N17  C15  C13  117.12  3.000
 3Z9  O16  C15  C13  120.71  3.000
 3Z9  H59  C19  H60  107.83  3.000
 3Z9  H59  C19  C20  109.97  3.000
 3Z9  H60  C19  C20  114.01  3.000
 3Z9  H59  C19  C18  110.14  3.000
 3Z9  H60  C19  C18  111.29  3.000
 3Z9  C20  C19  C18  103.57  3.000
 3Z9  H61  C20  H62  108.22  3.000
 3Z9  H61  C20  C21  112.06  3.000
 3Z9  H62  C20  C21  110.17  3.000
 3Z9  H61  C20  C19  112.98  3.000
 3Z9  H62  C20  C19  110.79  3.000
 3Z9  C21  C20  C19  102.58  3.000
 3Z9  H63  C21  H64  107.92  3.000
 3Z9  H63  C21  N17  110.88  3.000
 3Z9  H64  C21  N17  111.59  3.000
 3Z9  H63  C21  C20  111.06  3.000
 3Z9  H64  C21  C20  112.69  3.000
 3Z9  N17  C21  C20  102.69  3.000
 3Z9  C36  C22  C32  117.58  3.000
 3Z9  C32  C22  C18  117.41  3.000
 3Z9  C36  C22  C18  124.97  3.000
 3Z9  H65  C23  C14  118.79  3.000
 3Z9  H65  C23  C24  120.01  3.000
 3Z9  C14  C23  C24  121.21  3.000
 3Z9  O30  C24  C25  115.62  3.000
 3Z9  C25  C24  C23  119.46  3.000
 3Z9  O30  C24  C23  124.91  3.000
 3Z9  H75  C34  C35  119.19  3.000
 3Z9  H75  C34  C33  121.83  3.000
 3Z9  C35  C34  C33  118.98  3.000
 3Z9  H67  C27  C26  118.67  3.000
 3Z9  H67  C27  C14  120.89  3.000
 3Z9  C26  C27  C14  120.44  3.000
 3Z9  N43  C33  C32  116.47  3.000
 3Z9  C32  C33  C34  118.90  3.000
 3Z9  N43  C33  C34  124.63  3.000
 3Z9  H48  C1   C6   119.42  3.000
 3Z9  H48  C1   C4   119.47  3.000
 3Z9  C6   C1   C4   121.11  3.000
 3Z9  H49  C2   C5   119.57  3.000
 3Z9  H49  C2   C3   118.69  3.000
 3Z9  C5   C2   C3   121.74  3.000
 3Z9  H50  C3   C4   120.86  3.000
 3Z9  H50  C3   C2   118.48  3.000
 3Z9  C4   C3   C2   120.65  3.000
 3Z9  N12  C4   C3   122.84  3.000
 3Z9  C3   C4   C1   117.74  3.000
 3Z9  N12  C4   C1   119.38  3.000
 3Z9  C10  C5   C6   119.37  3.000
 3Z9  C10  C5   C2   122.93  3.000
 3Z9  C6   C5   C2   117.69  3.000
 3Z9  C7   C6   C5   120.37  3.000
 3Z9  C7   C6   C1   118.55  3.000
 3Z9  C5   C6   C1   121.07  3.000
 3Z9  O11  C7   N8   122.59  3.000
 3Z9  N8   C7   C6   115.41  3.000
 3Z9  O11  C7   C6   121.99  3.000
 3Z9  H51  N8   C9   118.05  3.000
 3Z9  H51  N8   C7   116.60  3.000
 3Z9  C9   N8   C7   123.99  3.000
 3Z9  H52  C9   H53  107.44  3.000
 3Z9  H52  C9   C10  110.84  3.000
 3Z9  H53  C9   C10  110.02  3.000
 3Z9  H52  C9   N8   108.00  3.000
 3Z9  H53  C9   N8   110.61  3.000
 3Z9  C10  C9   N8   109.88  3.000
 3Z9  H54  C10  H55  106.90  3.000
 3Z9  H54  C10  C9   109.59  3.000
 3Z9  H55  C10  C9   109.54  3.000
 3Z9  H54  C10  C5   110.79  3.000
 3Z9  H55  C10  C5   110.18  3.000
 3Z9  C9   C10  C5   109.81  3.000
 3Z9  H56  N12  C4   115.89  3.000
 3Z9  H56  N12  C13  114.33  3.000
 3Z9  C4   N12  C13  122.70  3.000
 3Z9  C27  C14  C23  119.06  3.000
 3Z9  C27  C14  C13  120.67  3.000
 3Z9  C23  C14  C13  120.27  3.000
 3Z9  C21  N17  C15  127.73  3.000
 3Z9  C21  N17  C18  112.38  3.000
 3Z9  C15  N17  C18  119.66  3.000
 3Z9  O28  C25  C26  125.34  3.000
 3Z9  C26  C25  C24  119.18  3.000
 3Z9  O28  C25  C24  115.48  3.000
 3Z9  H66  C26  C25  120.71  3.000
 3Z9  H66  C26  C27  118.64  3.000
 3Z9  C25  C26  C27  120.65  3.000
 3Z9  C29  O28  C25  118.29  3.000
 3Z9  H70  C29  H69  108.82  3.000
 3Z9  H70  C29  H68  108.77  3.000
 3Z9  H69  C29  H68  108.83  3.000
 3Z9  H70  C29  O28  106.54  3.000
 3Z9  H69  C29  O28  111.96  3.000
 3Z9  H68  C29  O28  111.82  3.000
 3Z9  C31  O30  C24  118.31  3.000
 3Z9  H73  C31  H71  108.81  3.000
 3Z9  H73  C31  H72  108.70  3.000
 3Z9  H71  C31  H72  108.64  3.000
 3Z9  H73  C31  O30  112.02  3.000
 3Z9  H71  C31  O30  112.08  3.000
 3Z9  H72  C31  O30  106.46  3.000
 3Z9  H74  C32  C33  118.63  3.000
 3Z9  H74  C32  C22  118.68  3.000
 3Z9  C33  C32  C22  122.70  3.000
 3Z9  H76  C35  C36  120.07  3.000
 3Z9  H76  C35  C34  118.27  3.000
 3Z9  C36  C35  C34  121.66  3.000
 3Z9  S37  C36  C35  116.63  3.000
 3Z9  S37  C36  C22  123.18  3.000
 3Z9  C35  C36  C22  120.19  3.000
 3Z9  O40  S37  O39  117.16  3.000
 3Z9  O40  S37  C38  108.88  3.000
 3Z9  O39  S37  C38  107.88  3.000
 3Z9  O40  S37  C36  109.20  3.000
 3Z9  C38  S37  C36  105.30  3.000
 3Z9  O39  S37  C36  107.78  3.000
 3Z9  H77  C38  C42  110.40  3.000
 3Z9  H77  C38  C41  109.28  3.000
 3Z9  C42  C38  C41  113.14  3.000
 3Z9  H77  C38  S37  105.18  3.000
 3Z9  C41  C38  S37  110.35  3.000
 3Z9  C42  C38  S37  108.20  3.000
 3Z9  H80  C41  H79  107.41  3.000
 3Z9  H80  C41  H78  109.01  3.000
 3Z9  H79  C41  H78  107.81  3.000
 3Z9  H80  C41  C38  112.13  3.000
 3Z9  H79  C41  C38  108.54  3.000
 3Z9  H78  C41  C38  111.76  3.000
 3Z9  H82  C42  H81  107.72  3.000
 3Z9  H82  C42  H83  108.87  3.000
 3Z9  H81  C42  H83  107.62  3.000
 3Z9  H82  C42  C38  111.60  3.000
 3Z9  H81  C42  C38  108.50  3.000
 3Z9  H83  C42  C38  112.34  3.000
 3Z9  O46  C44  O45  124.50  3.000
 3Z9  O46  C44  N43  126.23  3.000
 3Z9  O45  C44  N43  109.27  3.000
 3Z9  C47  O45  C44  117.15  3.000
 3Z9  H86  C47  H87  109.51  3.000
 3Z9  H86  C47  H85  109.28  3.000
 3Z9  H87  C47  H85  109.22  3.000
 3Z9  H86  C47  O45  111.50  3.000
 3Z9  H87  C47  O45  111.54  3.000
 3Z9  H85  C47  O45  105.70  3.000
 3Z9  H84  N43  C44  116.09  3.000
 3Z9  H84  N43  C33  115.77  3.000
 3Z9  C44  N43  C33  128.14  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
 3Z9  CONST_01  C34  C35  C36  C22     0.00   0.0  0
 3Z9  CONST_02  C34  C33  C32  C22     0.00   0.0  0
 3Z9  CONST_03  C26  C25  C24  C23     0.00   0.0  0
 3Z9  CONST_04  C26  C27  C14  C23     0.00   0.0  0
 3Z9  CONST_05  C27  C14  C23  C24     0.00   0.0  0
 3Z9  CONST_06  C27  C26  C25  C24     0.00   0.0  0
 3Z9  CONST_07  C36  C35  C34  C33     0.00   0.0  0
 3Z9  CONST_08  C36  C22  C32  C33     0.00   0.0  0
 3Z9  CONST_09  C2   C3   C4   C1      0.00   0.0  0
 3Z9  CONST_10  C2   C5   C6   C1      0.00   0.0  0
 3Z9  CONST_11  C6   C1   C4   C3      0.00   0.0  0
 3Z9  CONST_12  C6   C5   C2   C3      0.00   0.0  0
 3Z9  CONST_13  C5   C2   C3   C4      0.00   0.0  0
 3Z9  CONST_14  C5   C6   C1   C4      0.00   0.0  0
 3Z9  CONST_15  C25  C24  C23  C14     0.00   0.0  0
 3Z9  CONST_16  C25  C26  C27  C14     0.00   0.0  0
 3Z9  CONST_17  C35  C34  C33  C32     0.00   0.0  0
 3Z9  CONST_18  C35  C36  C22  C32     0.00   0.0  0
 3Z9  CONST_19  C35  C36  C22  C18   180.00   0.0  0
 3Z9  CONST_20  C33  C32  C22  C18   180.00   0.0  0
 3Z9  CONST_21  C9   N8   C7   C6      0.00   0.0  0
 3Z9  CONST_22  C24  C23  C14  C13   180.00   0.0  0
 3Z9  CONST_23  C26  C27  C14  C13   180.00   0.0  0
 3Z9  CONST_24  S37  C36  C22  C18     0.00   0.0  0
 3Z9  CONST_25  N43  C33  C32  C22   180.00   0.0  0
 3Z9  CONST_26  O28  C25  C24  C23   180.00   0.0  0
 3Z9  CONST_27  S37  C36  C35  C34   180.00   0.0  0
 3Z9  CONST_28  O28  C25  C26  C27   180.00   0.0  0
 3Z9  CONST_29  N12  C4   C3   C2    180.00   0.0  0
 3Z9  CONST_30  N12  C4   C1   C6    180.00   0.0  0
 3Z9  CONST_31  O30  C24  C23  C14   180.00   0.0  0
 3Z9  CONST_32  O30  C24  C25  C26   180.00   0.0  0
 3Z9  CONST_33  S37  C36  C22  C32   180.00   0.0  0
 3Z9  CONST_34  N43  C33  C34  C35   180.00   0.0  0
 3Z9  CONST_35  O11  C7   N8   C9    180.00   0.0  0
 3Z9  CONST_36  H74  C32  C22  C18     0.00   0.0  0
 3Z9  CONST_37  H76  C35  C36  C22   180.00   0.0  0
 3Z9  CONST_38  H67  C27  C14  C23   180.00   0.0  0
 3Z9  CONST_39  H66  C26  C25  C24   180.00   0.0  0
 3Z9  CONST_40  H65  C23  C14  C27   180.00   0.0  0
 3Z9  CONST_41  H50  C3   C4   C1    180.00   0.0  0
 3Z9  CONST_42  H48  C1   C4   C3    180.00   0.0  0
 3Z9  CONST_43  H49  C2   C3   C4    180.00   0.0  0
 3Z9  CONST_44  H75  C34  C33  C32   180.00   0.0  0
 3Z9  CONST_45  H51  N8   C7   C6    180.00   0.0  0
 3Z9  CONST_46  C18  N17  C15  C13   180.00   0.0  0
 3Z9  CONST_47  C21  N17  C15  C13     0.00   0.0  0
 3Z9  CONST_48  O16  C15  N17  C18     0.00   0.0  0
 3Z9  CONST_49  O16  C15  N17  C21   180.00   0.0  0
 3Z9  CONST_52  C44  N43  C33  C34     0.00   0.0  0
 3Z9  CONST_53  C44  N43  C33  C32   180.00   0.0  0
 3Z9  CONST_54  H84  N43  C33  C34   180.00   0.0  0
 3Z9  CONST_55  H56  N12  C4   C1      0.00   0.0  0
 3Z9  CONST_56  O45  C44  N43  C33   180.00   0.0  0
 3Z9  CONST_57  O46  C44  N43  C33     0.00   0.0  0
 3Z9  Var_01    C21  C20  C19  C18   -39.19  30.0  1
 3Z9  Var_02    C20  C21  N17  C18   -19.26  30.0  1
 3Z9  Var_03    N17  C21  C20  C19    35.52  30.0  1
 3Z9  Var_04    N8   C7   C6   C1   -167.85  30.0  1
 3Z9  Var_05    C9   C10  C5   C2    148.61  30.0  1
 3Z9  Var_06    N8   C9   C10  C5     51.20  30.0  1
 3Z9  Var_07    C10  C9   N8   C7    -43.11  30.0  1
 3Z9  Var_08    O39  S37  C36  C22  -170.30  30.0  2
 3Z9  Var_09    C42  C38  S37  C36  -174.43  30.0  2
 3Z9  Var_10    H72  C31  O30  C24   179.63  30.0  3
 3Z9  Var_11    H68  C29  O28  C25   -62.64  30.0  3
 3Z9  Var_12    H83  C42  C38  S37    58.54  30.0  3
 3Z9  Var_13    H78  C41  C38  S37    63.86  30.0  3
 3Z9  Var_14    H85  C47  O45  C44  -178.94  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
 3Z9  chir_01  C13  C15  N12  C14  positiv
 3Z9  chir_02  C18  N17  C19  C22  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
 3Z9  plan-1  C44  0.020
 3Z9  plan-1  O45  0.020
 3Z9  plan-1  O46  0.020
 3Z9  plan-1  N43  0.020
 3Z9  plan-2  C13  0.020
 3Z9  plan-2  C23  0.020
 3Z9  plan-2  C24  0.020
 3Z9  plan-2  C27  0.020
 3Z9  plan-2  C14  0.020
 3Z9  plan-2  C25  0.020
 3Z9  plan-2  C26  0.020
 3Z9  plan-2  O28  0.020
 3Z9  plan-2  O30  0.020
 3Z9  plan-2  H65  0.020
 3Z9  plan-2  H67  0.020
 3Z9  plan-2  H66  0.020
 3Z9  plan-3  C1   0.020
 3Z9  plan-3  C2   0.020
 3Z9  plan-3  C3   0.020
 3Z9  plan-3  C4   0.020
 3Z9  plan-3  C5   0.020
 3Z9  plan-3  C6   0.020
 3Z9  plan-3  C7   0.020
 3Z9  plan-3  C10  0.020
 3Z9  plan-3  N12  0.020
 3Z9  plan-3  H48  0.020
 3Z9  plan-3  H49  0.020
 3Z9  plan-3  H50  0.020
 3Z9  plan-4  C18  0.020
 3Z9  plan-4  C22  0.020
 3Z9  plan-4  C34  0.020
 3Z9  plan-4  C33  0.020
 3Z9  plan-4  C32  0.020
 3Z9  plan-4  C35  0.020
 3Z9  plan-4  C36  0.020
 3Z9  plan-4  S37  0.020
 3Z9  plan-4  H75  0.020
 3Z9  plan-4  H74  0.020
 3Z9  plan-4  H76  0.020
 3Z9  plan-4  N43  0.020
 3Z9  plan-5  C13  0.020
 3Z9  plan-5  C18  0.020
 3Z9  plan-5  C15  0.020
 3Z9  plan-5  C21  0.020
 3Z9  plan-5  O16  0.020
 3Z9  plan-5  N17  0.020
 3Z9  plan-6  C13  0.020
 3Z9  plan-6  C4   0.020
 3Z9  plan-6  N12  0.020
 3Z9  plan-6  H56  0.020
 3Z9  plan-7  C33  0.020
 3Z9  plan-7  C44  0.020
 3Z9  plan-7  H84  0.020
 3Z9  plan-7  N43  0.020
 3Z9  plan-8  C6   0.020
 3Z9  plan-8  C7   0.020
 3Z9  plan-8  N8   0.020
 3Z9  plan-8  C9   0.020
 3Z9  plan-8  O11  0.020
 3Z9  plan-8  H51  0.020

