# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:22:31 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)c3ccc(C)cc3)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
 3ZK  3ZK  4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide  ligand  76  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3ZK
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
 3ZK  C2   C  C     0   0.512  -1.7383   2.6621  -2.5083
 3ZK  C13  C  CR6   0   0.337  -3.1964  -0.7691  -1.8389
 3ZK  C16  C  CR6   0   0.303  -2.8088  -1.4606  -3.0076
 3ZK  C17  C  CR16  0  -0.294  -1.7132   0.5366  -3.8021
 3ZK  C19  C  CR16  0  -0.377  -2.0689  -0.7999  -3.9735
 3ZK  C20  C  CR16  0  -0.221   5.0272  -0.6893   2.0265
 3ZK  C21  C  CR16  0  -0.221   2.9388  -1.8975   2.1231
 3ZK  C22  C  CH2   0  -0.321   1.6976   1.7180  -2.2323
 3ZK  C23  C  CH2   0  -0.312   2.7009   0.1558  -0.8855
 3ZK  C25  C  CR16  0  -0.284   5.6776  -1.8596   1.6782
 3ZK  C26  C  CR16  0  -0.285   3.6074  -3.0603   1.7728
 3ZK  C27  C  CR6   0   0.109   4.9813  -3.0617   1.5447
 3ZK  N3   N  NT    0  -0.452  -0.9913   3.0532  -1.4486
 3ZK  N4   N  NC1   0  -0.730   2.6333   1.6128   1.1940
 3ZK  C5   C  CH2   0  -0.325  -0.2561   2.1193  -0.6145
 3ZK  C6   C  CH1   0  -0.269   1.2603   2.1219  -0.8119
 3ZK  C7   C  CR6   0  -0.082  -2.0708   1.2091  -2.6503
 3ZK  C8   C  CH1   0  -0.107   1.8844   1.0300   0.0900
 3ZK  C9   C  CR6   0  -0.217   3.6549  -0.7158   2.2453
 3ZK  C10  C  CR16  0  -0.393  -2.8240   0.5519  -1.6719
 3ZK  O11  O  OS    0  -0.660   3.6769   1.6217   3.4339
 3ZK  O12  O  OS    0  -0.656   1.4759   0.4493   3.0727
 3ZK  N14  N  NH1   0  -0.574   2.0753   0.3110  -2.1846
 3ZK  O15  O  O     0  -0.489  -2.1691   3.4526  -3.3390
 3ZK  O28  O  O2    0  -0.460  -3.2070  -2.7406  -3.0793
 3ZK  O30  O  O2    0  -0.485  -6.0037  -2.3324   3.2257
 3ZK  C31  C  CH2   0  -0.181  -4.2490  -0.8837   0.2850
 3ZK  C32  C  CH2   0  -0.127  -5.3690  -1.3350   2.4666
 3ZK  C33  C  CH3   0  -0.688  -0.6182   4.8557   0.2175
 3ZK  C34  C  CH3   0  -0.660   0.3055   5.0788  -2.1212
 3ZK  C36  C  CH3   0  -0.438  -2.8716  -3.4811  -4.2360
 3ZK  C37  C  CH3   0  -0.398  -6.4160  -1.8671   4.4852
 3ZK  H1   H  HCR6  0   0.260  -1.1461   1.0350  -4.5776
 3ZK  H2   H  HCH1  0   0.252  -1.7416   4.9634  -1.5716
 3ZK  H3   H  HCR6  0   0.286  -1.7578  -1.3095  -4.8754
 3ZK  H4   H  HCR6  0   0.283   5.5929   0.2281   2.1253
 3ZK  H5   H  HCR6  0   0.283   1.8711  -1.9232   2.2931
 3ZK  H6   H  HCH2  0   0.242   0.9280   1.8841  -2.9865
 3ZK  H7   H  HCH2  0   0.243   2.5661   2.3094  -2.5342
 3ZK  H8   H  HCH2  0   0.230   3.7320   0.5242  -0.9309
 3ZK  H9   H  HCH2  0   0.254   2.7400  -0.8923  -0.5898
 3ZK  H10  H  HCR6  0   0.264   6.7468  -1.8375   1.5074
 3ZK  H11  H  HCR6  0   0.264   3.0447  -3.9804   1.6749
 3ZK  H12  H  HCH2  0   0.243  -5.8645  -2.2611   0.5937
 3ZK  H13  H  HCH2  0   0.242  -4.3213  -2.7822   1.2764
 3ZK  H14  H  HNC1  0   0.410   3.4801   2.1017   0.9215
 3ZK  H15  H  HCH2  0   0.269  -0.4830   2.3050   0.4379
 3ZK  H16  H  HCH2  0   0.272  -0.6157   1.1138  -0.8206
 3ZK  H17  H  HCH1  0   0.266   1.6737   3.0937  -0.5372
 3ZK  H18  H  HCH1  0   0.275   1.0830   0.4281   0.5270
 3ZK  H19  H  HCR6  0   0.291  -3.1170   1.0920  -0.7805
 3ZK  H20  H  HNH1  0   0.344   1.2432  -0.2665  -2.2281
 3ZK  H22  H  HCH2  0   0.227  -4.8865  -0.0054   0.1291
 3ZK  H23  H  HCH2  0   0.225  -3.3401  -0.5452   0.7965
 3ZK  H24  H  HCH2  0   0.199  -4.4795  -0.9566   2.9920
 3ZK  H25  H  HCH2  0   0.199  -6.0380  -0.4739   2.3220
 3ZK  H26  H  HCH3  0   0.250  -0.6277   5.9413   0.3156
 3ZK  H27  H  HCH3  0   0.243  -1.4261   4.4632   0.8358
 3ZK  H28  H  HCH3  0   0.229   0.3311   4.5049   0.6266
 3ZK  H29  H  HCH3  0   0.241   0.1664   4.8155  -3.1687
 3ZK  H30  H  HCH3  0   0.235   0.2972   6.1673  -2.0469
 3ZK  H31  H  HCH3  0   0.224   1.2933   4.7373  -1.8122
 3ZK  H32  H  HCH3  0   0.258   6.1079  -4.8003   2.0879
 3ZK  H33  H  HCH3  0   0.250   5.0409  -5.0455   0.7119
 3ZK  H34  H  HCH3  0   0.251   6.5408  -4.1325   0.5227
 3ZK  H35  H  HCH3  0   0.261  -3.2866  -4.4760  -4.0958
 3ZK  H36  H  HCH3  0   0.231  -3.3022  -3.0427  -5.1398
 3ZK  H37  H  HCH3  0   0.230  -1.7897  -3.5662  -4.3664
 3ZK  H38  H  HCH3  0   0.204  -5.5734  -1.5028   5.0854
 3ZK  H39  H  HCH3  0   0.204  -7.1453  -1.0524   4.4031
 3ZK  H40  H  HCH3  0   0.234  -6.8832  -2.6955   5.0161
 3ZK  O24  O  O2    0  -0.467  -3.9180  -1.4823  -0.9566
 3ZK  C18  C  CH1   0  -0.099  -0.8080   4.5004  -1.2506
 3ZK  S1   S  S     0   1.371   2.8101   0.7952   2.6095
 3ZK  C35  C  CH3   0  -0.721   5.7031  -4.3262   1.1915
 3ZK  C29  C  CH2   0  -0.501  -4.9720  -1.9177   1.1231

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
 3ZK  C37  O30  single    1.405  0.020  1.405
 3ZK  C25  C20  aromatic  1.383  0.020  1.383
 3ZK  C25  C27  aromatic  1.396  0.020  1.396
 3ZK  C20  C9   aromatic  1.390  0.020  1.390
 3ZK  C35  C27  single    1.498  0.020  1.498
 3ZK  C27  C26  aromatic  1.393  0.020  1.393
 3ZK  O30  C32  single    1.405  0.020  1.405
 3ZK  O11  S1   double    1.454  0.020  1.454
 3ZK  N14  C22  single    1.458  0.020  1.458
 3ZK  N14  C23  single    1.450  0.020  1.450
 3ZK  C9   S1   single    1.769  0.020  1.769
 3ZK  C9   C21  aromatic  1.387  0.020  1.387
 3ZK  C32  C29  single    1.517  0.020  1.517
 3ZK  N4   S1   single    1.644  0.020  1.644
 3ZK  N4   C8   single    1.456  0.020  1.456
 3ZK  C22  C6   single    1.540  0.020  1.540
 3ZK  S1   O12  double    1.454  0.020  1.454
 3ZK  C26  C21  aromatic  1.386  0.020  1.386
 3ZK  C23  C8   single    1.544  0.020  1.544
 3ZK  C8   C6   single    1.548  0.020  1.548
 3ZK  C31  C29  single    1.515  0.020  1.515
 3ZK  C31  O24  single    1.418  0.020  1.418
 3ZK  C6   C5   single    1.529  0.020  1.529
 3ZK  O24  C13  single    1.345  0.020  1.345
 3ZK  C33  C18  single    1.522  0.020  1.522
 3ZK  C5   N3   single    1.452  0.020  1.452
 3ZK  C10  C13  aromatic  1.383  0.020  1.383
 3ZK  C10  C7   aromatic  1.399  0.020  1.399
 3ZK  O15  C2   double    1.225  0.020  1.225
 3ZK  N3   C2   single    1.354  0.020  1.354
 3ZK  N3   C18  single    1.472  0.020  1.472
 3ZK  C13  C16  aromatic  1.412  0.020  1.412
 3ZK  C2   C7   single    1.497  0.020  1.497
 3ZK  C18  C34  single    1.527  0.020  1.527
 3ZK  C7   C17  aromatic  1.381  0.020  1.381
 3ZK  C16  O28  single    1.342  0.020  1.342
 3ZK  C16  C19  aromatic  1.385  0.020  1.385
 3ZK  O28  C36  single    1.414  0.020  1.414
 3ZK  C17  C19  aromatic  1.394  0.020  1.394
 3ZK  C17  H1   single    0.930  0.020  1.080
 3ZK  C18  H2   single    0.970  0.020  1.090
 3ZK  C19  H3   single    0.930  0.020  1.080
 3ZK  C20  H4   single    0.930  0.020  1.080
 3ZK  C21  H5   single    0.930  0.020  1.080
 3ZK  C22  H6   single    0.970  0.020  1.090
 3ZK  C22  H7   single    0.970  0.020  1.090
 3ZK  C23  H8   single    0.970  0.020  1.090
 3ZK  C23  H9   single    0.970  0.020  1.090
 3ZK  C25  H10  single    0.930  0.020  1.080
 3ZK  C26  H11  single    0.930  0.020  1.080
 3ZK  C29  H12  single    0.970  0.020  1.090
 3ZK  C29  H13  single    0.970  0.020  1.090
 3ZK  N4   H14  single    0.890  0.020  1.040
 3ZK  C5   H15  single    0.970  0.020  1.090
 3ZK  C5   H16  single    0.970  0.020  1.090
 3ZK  C6   H17  single    0.970  0.020  1.090
 3ZK  C8   H18  single    0.970  0.020  1.090
 3ZK  C10  H19  single    0.930  0.020  1.080
 3ZK  N14  H20  single    0.890  0.020  1.040
 3ZK  C31  H22  single    0.970  0.020  1.090
 3ZK  C31  H23  single    0.970  0.020  1.090
 3ZK  C32  H24  single    0.970  0.020  1.090
 3ZK  C32  H25  single    0.970  0.020  1.090
 3ZK  C33  H26  single    0.970  0.020  1.090
 3ZK  C33  H27  single    0.970  0.020  1.090
 3ZK  C33  H28  single    0.970  0.020  1.090
 3ZK  C34  H29  single    0.970  0.020  1.090
 3ZK  C34  H30  single    0.970  0.020  1.090
 3ZK  C34  H31  single    0.970  0.020  1.090
 3ZK  C35  H32  single    0.970  0.020  1.090
 3ZK  C35  H33  single    0.970  0.020  1.090
 3ZK  C35  H34  single    0.970  0.020  1.090
 3ZK  C36  H35  single    0.970  0.020  1.090
 3ZK  C36  H36  single    0.970  0.020  1.090
 3ZK  C36  H37  single    0.970  0.020  1.090
 3ZK  C37  H38  single    0.970  0.020  1.090
 3ZK  C37  H39  single    0.970  0.020  1.090
 3ZK  C37  H40  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
 3ZK  O15  C2   C7   118.93  3.000
 3ZK  C7   C2   N3   118.49  3.000
 3ZK  O15  C2   N3   122.57  3.000
 3ZK  O24  C13  C10  124.90  3.000
 3ZK  C10  C13  C16  119.60  3.000
 3ZK  O24  C13  C16  115.51  3.000
 3ZK  O28  C16  C19  125.19  3.000
 3ZK  C19  C16  C13  119.36  3.000
 3ZK  O28  C16  C13  115.45  3.000
 3ZK  H1   C17  C7   120.60  3.000
 3ZK  H1   C17  C19  119.16  3.000
 3ZK  C7   C17  C19  120.24  3.000
 3ZK  H3   C19  C17  118.75  3.000
 3ZK  H3   C19  C16  120.70  3.000
 3ZK  C17  C19  C16  120.54  3.000
 3ZK  H4   C20  C9   121.19  3.000
 3ZK  H4   C20  C25  119.62  3.000
 3ZK  C9   C20  C25  119.19  3.000
 3ZK  H5   C21  C9   121.07  3.000
 3ZK  H5   C21  C26  119.73  3.000
 3ZK  C9   C21  C26  119.20  3.000
 3ZK  H7   C22  H6   106.70  3.000
 3ZK  H7   C22  N14  108.98  3.000
 3ZK  H6   C22  N14  110.65  3.000
 3ZK  H7   C22  C6   109.78  3.000
 3ZK  H6   C22  C6   113.43  3.000
 3ZK  N14  C22  C6   107.25  3.000
 3ZK  H9   C23  H8   107.51  3.000
 3ZK  H9   C23  N14  111.19  3.000
 3ZK  H8   C23  N14  109.43  3.000
 3ZK  H9   C23  C8   113.10  3.000
 3ZK  H8   C23  C8   109.48  3.000
 3ZK  N14  C23  C8   106.10  3.000
 3ZK  H10  C25  C27  119.67  3.000
 3ZK  H10  C25  C20  119.12  3.000
 3ZK  C27  C25  C20  121.21  3.000
 3ZK  H11  C26  C27  119.80  3.000
 3ZK  H11  C26  C21  119.00  3.000
 3ZK  C27  C26  C21  121.20  3.000
 3ZK  C35  C27  C26  120.98  3.000
 3ZK  C26  C27  C25  118.40  3.000
 3ZK  C35  C27  C25  120.61  3.000
 3ZK  C5   N3   C18  119.47  3.000
 3ZK  C18  N3   C2   117.25  3.000
 3ZK  C5   N3   C2   122.89  3.000
 3ZK  H14  N4   C8   114.73  3.000
 3ZK  H14  N4   S1   112.39  3.000
 3ZK  C8   N4   S1   120.61  3.000
 3ZK  H16  C5   H15  105.73  3.000
 3ZK  H16  C5   C6   107.75  3.000
 3ZK  H15  C5   C6   109.27  3.000
 3ZK  H16  C5   N3   108.56  3.000
 3ZK  H15  C5   N3   109.81  3.000
 3ZK  C6   C5   N3   115.27  3.000
 3ZK  H17  C6   C8   109.20  3.000
 3ZK  H17  C6   C5   110.16  3.000
 3ZK  C8   C6   C5   108.87  3.000
 3ZK  H17  C6   C22  110.99  3.000
 3ZK  C5   C6   C22  113.59  3.000
 3ZK  C8   C6   C22  103.77  3.000
 3ZK  C10  C7   C17  119.61  3.000
 3ZK  C17  C7   C2   119.62  3.000
 3ZK  C10  C7   C2   120.61  3.000
 3ZK  H18  C8   C6   109.01  3.000
 3ZK  H18  C8   N4   107.12  3.000
 3ZK  C6   C8   N4   111.53  3.000
 3ZK  H18  C8   C23  109.17  3.000
 3ZK  C6   C8   C23  104.16  3.000
 3ZK  N4   C8   C23  115.72  3.000
 3ZK  S1   C9   C21  119.95  3.000
 3ZK  C21  C9   C20  120.80  3.000
 3ZK  S1   C9   C20  119.19  3.000
 3ZK  H19  C10  C7   119.16  3.000
 3ZK  H19  C10  C13  120.21  3.000
 3ZK  C7   C10  C13  120.63  3.000
 3ZK  H20  N14  C23  109.36  3.000
 3ZK  H20  N14  C22  109.62  3.000
 3ZK  C23  N14  C22  104.15  3.000
 3ZK  C36  O28  C16  118.21  3.000
 3ZK  C37  O30  C32  112.45  3.000
 3ZK  H23  C31  H22  107.51  3.000
 3ZK  H23  C31  O24  110.21  3.000
 3ZK  H22  C31  O24  110.46  3.000
 3ZK  H23  C31  C29  110.38  3.000
 3ZK  H22  C31  C29  110.36  3.000
 3ZK  O24  C31  C29  107.93  3.000
 3ZK  H25  C32  H24  106.57  3.000
 3ZK  H25  C32  O30  110.61  3.000
 3ZK  H24  C32  O30  110.57  3.000
 3ZK  H25  C32  C29  110.08  3.000
 3ZK  H24  C32  C29  110.08  3.000
 3ZK  O30  C32  C29  108.91  3.000
 3ZK  H28  C33  H27  108.44  3.000
 3ZK  H28  C33  H26  107.10  3.000
 3ZK  H27  C33  H26  107.52  3.000
 3ZK  H28  C33  C18  113.25  3.000
 3ZK  H27  C33  C18  111.74  3.000
 3ZK  H26  C33  C18  108.55  3.000
 3ZK  H31  C34  H30  107.47  3.000
 3ZK  H31  C34  H29  108.22  3.000
 3ZK  H30  C34  H29  107.80  3.000
 3ZK  H31  C34  C18  112.37  3.000
 3ZK  H30  C34  C18  109.48  3.000
 3ZK  H29  C34  C18  111.33  3.000
 3ZK  H37  C36  H36  108.82  3.000
 3ZK  H37  C36  H35  108.79  3.000
 3ZK  H36  C36  H35  108.87  3.000
 3ZK  H37  C36  O28  111.91  3.000
 3ZK  H36  C36  O28  111.89  3.000
 3ZK  H35  C36  O28  106.45  3.000
 3ZK  H40  C37  H39  108.44  3.000
 3ZK  H40  C37  H38  108.38  3.000
 3ZK  H39  C37  H38  107.77  3.000
 3ZK  H40  C37  O30  108.12  3.000
 3ZK  H39  C37  O30  111.98  3.000
 3ZK  H38  C37  O30  112.04  3.000
 3ZK  C31  O24  C13  118.43  3.000
 3ZK  H2   C18  C34  107.19  3.000
 3ZK  H2   C18  C33  106.95  3.000
 3ZK  C34  C18  C33  111.74  3.000
 3ZK  H2   C18  N3   105.74  3.000
 3ZK  C34  C18  N3   112.73  3.000
 3ZK  C33  C18  N3   112.00  3.000
 3ZK  O12  S1   O11  120.11  3.000
 3ZK  O12  S1   C9   107.50  3.000
 3ZK  O11  S1   C9   108.51  3.000
 3ZK  O12  S1   N4   107.09  3.000
 3ZK  C9   S1   N4   107.39  3.000
 3ZK  O11  S1   N4   105.64  3.000
 3ZK  H34  C35  H33  108.34  3.000
 3ZK  H34  C35  H32  107.23  3.000
 3ZK  H33  C35  H32  107.47  3.000
 3ZK  H34  C35  C27  111.41  3.000
 3ZK  H33  C35  C27  111.61  3.000
 3ZK  H32  C35  C27  110.58  3.000
 3ZK  H13  C29  H12  107.79  3.000
 3ZK  H13  C29  C32  109.59  3.000
 3ZK  H12  C29  C32  109.63  3.000
 3ZK  H13  C29  C31  109.48  3.000
 3ZK  H12  C29  C31  109.65  3.000
 3ZK  C32  C29  C31  110.66  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
 3ZK  CONST_01  C17  C7   C10  C13     0.00   0.0  0
 3ZK  CONST_02  C17  C19  C16  C13     0.00   0.0  0
 3ZK  CONST_03  C7   C10  C13  C16     0.00   0.0  0
 3ZK  CONST_04  C7   C17  C19  C16     0.00   0.0  0
 3ZK  CONST_05  C10  C13  C16  C19     0.00   0.0  0
 3ZK  CONST_06  C10  C7   C17  C19     0.00   0.0  0
 3ZK  CONST_07  C26  C27  C25  C20     0.00   0.0  0
 3ZK  CONST_08  C26  C21  C9   C20     0.00   0.0  0
 3ZK  CONST_09  C25  C20  C9   C21     0.00   0.0  0
 3ZK  CONST_10  C25  C27  C26  C21     0.00   0.0  0
 3ZK  CONST_11  C9   C20  C25  C27     0.00   0.0  0
 3ZK  CONST_12  C9   C21  C26  C27     0.00   0.0  0
 3ZK  CONST_13  C13  C10  C7   C2    180.00   0.0  0
 3ZK  CONST_14  C19  C17  C7   C2    180.00   0.0  0
 3ZK  CONST_15  O28  C16  C19  C17   180.00   0.0  0
 3ZK  CONST_16  O24  C13  C16  C19   180.00   0.0  0
 3ZK  CONST_17  C35  C27  C25  C20   180.00   0.0  0
 3ZK  CONST_18  C35  C27  C26  C21   180.00   0.0  0
 3ZK  CONST_19  S1   C9   C20  C25   180.00   0.0  0
 3ZK  CONST_20  S1   C9   C21  C26   180.00   0.0  0
 3ZK  CONST_21  O24  C13  C10  C7    180.00   0.0  0
 3ZK  CONST_22  O28  C16  C13  C10   180.00   0.0  0
 3ZK  CONST_23  H3   C19  C16  C13   180.00   0.0  0
 3ZK  CONST_24  H19  C10  C13  C16   180.00   0.0  0
 3ZK  CONST_25  H1   C17  C19  C16   180.00   0.0  0
 3ZK  CONST_26  H5   C21  C9   C20   180.00   0.0  0
 3ZK  CONST_27  H4   C20  C9   C21   180.00   0.0  0
 3ZK  CONST_28  H11  C26  C27  C25   180.00   0.0  0
 3ZK  CONST_29  H10  C25  C27  C26   180.00   0.0  0
 3ZK  CONST_30  C7   C2   N3   C18   180.00   0.0  0
 3ZK  CONST_31  C7   C2   N3   C5      0.00   0.0  0
 3ZK  CONST_32  O15  C2   N3   C18     0.00   0.0  0
 3ZK  CONST_33  O15  C2   N3   C5    180.00   0.0  0
 3ZK  Var_01    C8   C23  N14  C22    38.32  30.0  1
 3ZK  Var_02    C6   C22  N14  C23   -36.11  30.0  1
 3ZK  Var_03    O15  C2   C7   C17    58.33  30.0  3
 3ZK  Var_04    O11  S1   C9   C20   -36.55  30.0  2
 3ZK  Var_05    C9   S1   N4   C8     60.49  30.0  3
 3ZK  Var_06    H32  C35  C27  C25    85.12  30.0  2
 3ZK  Var_07    C6   C5   N3   C2    106.42  30.0  2
 3ZK  Var_08    C29  C31  O24  C13  -176.15  30.0  1
 3ZK  Var_09    H35  C36  O28  C16  -179.72  30.0  3
 3ZK  Var_10    C33  C18  N3   C2    150.76  30.0  3
 3ZK  Var_11    C32  C29  C31  O24  -179.43  30.0  3
 3ZK  Var_12    C31  C29  C32  O30  -178.46  30.0  3
 3ZK  Var_13    H26  C33  C18  N3   -172.20  30.0  3
 3ZK  Var_14    H29  C34  C18  N3     52.46  30.0  3
 3ZK  Var_15    H38  C37  O30  C32   -59.84  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
 3ZK  chir_01  C6  C22  C8  C5   positiv
 3ZK  chir_02  C8  N4   C6  C23  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
 3ZK  plan-1  C20  0.020
 3ZK  plan-1  C21  0.020
 3ZK  plan-1  C25  0.020
 3ZK  plan-1  C26  0.020
 3ZK  plan-1  C27  0.020
 3ZK  plan-1  C9   0.020
 3ZK  plan-1  H4   0.020
 3ZK  plan-1  H5   0.020
 3ZK  plan-1  H10  0.020
 3ZK  plan-1  H11  0.020
 3ZK  plan-1  S1   0.020
 3ZK  plan-1  C35  0.020
 3ZK  plan-2  C2   0.020
 3ZK  plan-2  C13  0.020
 3ZK  plan-2  C16  0.020
 3ZK  plan-2  C17  0.020
 3ZK  plan-2  C19  0.020
 3ZK  plan-2  C7   0.020
 3ZK  plan-2  C10  0.020
 3ZK  plan-2  O28  0.020
 3ZK  plan-2  H1   0.020
 3ZK  plan-2  H3   0.020
 3ZK  plan-2  H19  0.020
 3ZK  plan-2  O24  0.020
 3ZK  plan-3  C2   0.020
 3ZK  plan-3  N3   0.020
 3ZK  plan-3  C5   0.020
 3ZK  plan-3  C7   0.020
 3ZK  plan-3  O15  0.020
 3ZK  plan-3  C18  0.020

