# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 01:04:42 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C)C(=O)N[C@@H](Cc1cccc(c1)c2sccn2)[C@H](O)CN[C@H]3CC4(CCC4)Oc5ncc(CC(C)(C)C)cc35
#
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
 0K9  0K9  (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide  ligand  86  42  .  2022-07-22  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_0K9
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
 0K9  C24  C  C     0  -0.452  -5.8745   4.1728  -1.5512
 0K9  C25  C  C     0  -0.452  -6.0116   4.8609  -0.1788
 0K9  C26  C  C     0  -0.457  -4.9515   3.8869   0.3715
 0K9  C18  C  C     0   0.212  -5.1827   2.9868  -0.8638
 0K9  C19  C  C     0  -0.477  -3.9812   2.3365  -1.5039
 0K9  O17  O  O     0  -0.476  -6.1877   2.0080  -0.5808
 0K9  C16  C  CR66  0   0.459  -5.7895   0.8504  -0.0288
 0K9  N23  N  N     0  -0.433  -6.7805   0.1024   0.4144
 0K9  C22  C  CR16  0  -0.122  -6.4939  -1.0728   0.9603
 0K9  C21  C  CR6   0   0.061  -5.2076  -1.5748   1.0970
 0K9  C27  C  CH2   0  -0.489  -4.9511  -2.9181   1.7132
 0K9  C28  C  CT    0  -0.079  -4.8738  -4.1053   0.7265
 0K9  C30  C  CH3   0  -0.645  -6.1648  -4.2207  -0.0829
 0K9  C31  C  CH3   0  -0.645  -3.6909  -3.9457  -0.2282
 0K9  C29  C  CH3   0  -0.641  -4.6785  -5.3777   1.5531
 0K9  C20  C  CR16  0  -0.266  -4.1829  -0.7616   0.6202
 0K9  C15  C  CR66  0  -0.087  -4.4427   0.4705   0.0433
 0K9  C14  C  CR16  0  -0.097  -3.3507   1.3585  -0.5196
 0K9  N4   N  NH1   0  -0.607  -2.2503   0.6335  -1.1161
 0K9  C3   C  CH2   0  -0.328  -1.0721   0.3991  -0.3042
 0K9  C2   C  CH1   0   0.055   0.0021   1.4529  -0.5712
 0K9  O5   O  OH1   0  -0.655  -0.4803   2.7588  -0.3317
 0K9  C1   C  CH1   0  -0.101   1.2815   1.2147   0.2510
 0K9  N6   N  NH1   0  -0.650   1.7639  -0.1525   0.1692
 0K9  C33  C  C     0   0.518   2.1713  -0.7667  -0.9540
 0K9  O34  O  O     0  -0.479   2.1216  -0.2618  -2.0628
 0K9  C35  C  CH1   0  -0.041   2.6565  -2.1987  -0.7382
 0K9  C42  C  CH3   0  -0.696   1.4500  -3.1313  -0.6369
 0K9  O36  O  O2    0  -0.479   3.4968  -2.5026  -1.8151
 0K9  C37  C  CH3   0  -0.407   4.2782  -3.6559  -1.6242
 0K9  C7   C  CH2   0  -0.529   2.3813   2.2389  -0.0873
 0K9  C8   C  CR6   0   0.177   3.6326   1.9865   0.7015
 0K9  C9   C  CR16  0  -0.400   4.6541   1.2060   0.1737
 0K9  C13  C  CR16  0  -0.314   3.7778   2.4858   1.9933
 0K9  C12  C  CR16  0  -0.222   4.9176   2.2055   2.7351
 0K9  C11  C  CR16  0  -0.305   5.9245   1.4159   2.2047
 0K9  C10  C  CR6   0   0.127   5.7964   0.9039   0.9132
 0K9  C32  C  CR5   0   0.011   6.8546   0.0586   0.3603
 0K9  N38  N  N     0  -0.392   8.0417  -0.0589   0.8729
 0K9  C39  C  CR15  0  -0.015   8.8124  -0.9237   0.1586
 0K9  C40  C  CR15  0  -0.505   8.2139  -1.4882  -0.9225
 0K9  S41  S  S2    0   0.239   6.6064  -0.9179  -1.0508
 0K9  H1   H  H     0   0.245  -6.7830   3.9495  -2.1115
 0K9  H2   H  H     0   0.242  -5.1796   4.6978  -2.2074
 0K9  H3   H  H     0   0.235  -5.7765   5.9232  -0.1323
 0K9  H4   H  H     0   0.235  -6.9931   4.7035   0.2678
 0K9  H5   H  H     0   0.237  -3.9502   4.3219   0.3584
 0K9  H6   H  H     0   0.248  -5.1219   3.4422   1.3533
 0K9  H7   H  H     0   0.244  -4.2764   1.8181  -2.4225
 0K9  H8   H  H     0   0.247  -3.2482   3.0970  -1.7746
 0K9  H9   H  HCR6  0   0.253  -7.3415  -1.6500   1.3180
 0K9  H10  H  HCH2  0   0.240  -4.0175  -2.8828   2.2836
 0K9  H11  H  HCH2  0   0.240  -5.7446  -3.1285   2.4366
 0K9  H12  H  HCH3  0   0.227  -6.1470  -5.1191  -0.7037
 0K9  H13  H  HCH3  0   0.221  -7.0429  -4.2826   0.5648
 0K9  H14  H  HCH3  0   0.227  -6.3020  -3.3668  -0.7491
 0K9  H15  H  HCH3  0   0.219  -2.7469  -3.8669   0.3165
 0K9  H16  H  HCH3  0   0.229  -3.6175  -4.8092  -0.8931
 0K9  H17  H  HCH3  0   0.227  -3.7897  -3.0599  -0.8586
 0K9  H18  H  HCH3  0   0.222  -3.7564  -5.3333   2.1375
 0K9  H19  H  HCH3  0   0.222  -5.5053  -5.5300   2.2511
 0K9  H20  H  HCH3  0   0.225  -4.6200  -6.2588   0.9104
 0K9  H21  H  HCR6  0   0.265  -3.1573  -1.1020   0.7082
 0K9  H22  H  HCR6  0   0.255  -2.9425   1.9497   0.3062
 0K9  H23  H  HNH1  0   0.350  -2.5700  -0.2136  -1.5623
 0K9  H25  H  HCH2  0   0.212  -1.2975   0.3726   0.7731
 0K9  H26  H  HCH2  0   0.241  -0.6740  -0.5856  -0.5525
 0K9  H27  H  HCH1  0   0.230   0.2423   1.4248  -1.6357
 0K9  H28  H  HOH1  0   0.442  -0.6804   2.8474   0.6071
 0K9  H29  H  HCH1  0   0.265   1.0167   1.3474   1.3056
 0K9  H30  H  HNH1  0   0.405   1.9159  -0.6246   1.0457
 0K9  H31  H  HCH1  0   0.228   3.2194  -2.2467   0.2071
 0K9  H32  H  HCH3  0   0.253   1.7628  -4.1700  -0.5324
 0K9  H33  H  HCH3  0   0.240   0.8446  -2.8921   0.2373
 0K9  H34  H  HCH3  0   0.240   0.8175  -3.0512  -1.5223
 0K9  H35  H  HCH3  0   0.205   4.8632  -3.6059  -0.6987
 0K9  H36  H  HCH3  0   0.213   3.6840  -4.5753  -1.6005
 0K9  H37  H  HCH3  0   0.237   4.9712  -3.7234  -2.4619
 0K9  H38  H  HCH2  0   0.256   2.5975   2.2020  -1.1561
 0K9  H39  H  HCH2  0   0.261   1.9995   3.2368   0.1300
 0K9  H40  H  HCR6  0   0.247   4.5526   0.8452  -0.8445
 0K9  H41  H  HCR6  0   0.253   2.9951   3.0997   2.4230
 0K9  H42  H  HCR6  0   0.260   5.0209   2.6020   3.7366
 0K9  H43  H  HCR6  0   0.258   6.8049   1.1891   2.7908
 0K9  H44  H  HCR5  0   0.274   9.8302  -1.1151   0.4669
 0K9  H45  H  HCR5  0   0.310   8.6263  -2.1914  -1.6282

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
 0K9  C30  C28  single    1.528  0.020  1.528
 0K9  C29  C28  single    1.530  0.020  1.530
 0K9  C28  C31  single    1.528  0.020  1.528
 0K9  C28  C27  single    1.546  0.020  1.546
 0K9  C22  N23  aromatic  1.327  0.020  1.327
 0K9  C22  C21  aromatic  1.388  0.020  1.388
 0K9  C27  C21  single    1.500  0.020  1.500
 0K9  N23  C16  aromatic  1.318  0.020  1.318
 0K9  C21  C20  aromatic  1.392  0.020  1.392
 0K9  C16  O17  single    1.343  0.020  1.343
 0K9  C16  C15  aromatic  1.401  0.020  1.401
 0K9  C20  C15  aromatic  1.385  0.020  1.385
 0K9  O17  C18  single    1.431  0.020  1.431
 0K9  C26  C25  single    1.541  0.020  1.541
 0K9  C26  C18  single    1.546  0.020  1.546
 0K9  C15  C14  single    1.516  0.020  1.516
 0K9  C25  C24  single    1.541  0.020  1.541
 0K9  C18  C24  single    1.535  0.020  1.535
 0K9  C18  C19  single    1.509  0.020  1.509
 0K9  C14  C19  single    1.524  0.020  1.524
 0K9  C14  N4   single    1.446  0.020  1.446
 0K9  N4   C3   single    1.450  0.020  1.450
 0K9  O5   C2   single    1.413  0.020  1.413
 0K9  O34  C33  double    1.219  0.020  1.219
 0K9  C3   C2   single    1.528  0.020  1.528
 0K9  C2   C1   single    1.539  0.020  1.539
 0K9  C1   C7   single    1.540  0.020  1.540
 0K9  C1   N6   single    1.452  0.020  1.452
 0K9  C33  N6   single    1.343  0.020  1.343
 0K9  C33  C35  single    1.527  0.020  1.527
 0K9  C13  C12  aromatic  1.389  0.020  1.389
 0K9  C13  C8   aromatic  1.392  0.020  1.392
 0K9  C7   C8   single    1.500  0.020  1.500
 0K9  C42  C35  single    1.528  0.020  1.528
 0K9  C35  O36  single    1.399  0.020  1.399
 0K9  C12  C11  aromatic  1.385  0.020  1.385
 0K9  C8   C9   aromatic  1.390  0.020  1.390
 0K9  O36  C37  single    1.406  0.020  1.406
 0K9  C11  C10  aromatic  1.395  0.020  1.395
 0K9  C9   C10  aromatic  1.394  0.020  1.394
 0K9  C10  C32  single    1.463  0.020  1.463
 0K9  C32  N38  aromatic  1.298  0.020  1.298
 0K9  C32  S41  aromatic  1.734  0.020  1.734
 0K9  N38  C39  aromatic  1.361  0.020  1.361
 0K9  S41  C40  aromatic  1.710  0.020  1.710
 0K9  C39  C40  aromatic  1.359  0.020  1.359
 0K9  C24  H1   single    0.970  0.020  1.090
 0K9  C24  H2   single    0.970  0.020  1.090
 0K9  C25  H3   single    0.970  0.020  1.090
 0K9  C25  H4   single    0.970  0.020  1.090
 0K9  C26  H5   single    0.970  0.020  1.090
 0K9  C26  H6   single    0.970  0.020  1.090
 0K9  C19  H7   single    0.970  0.020  1.090
 0K9  C19  H8   single    0.970  0.020  1.090
 0K9  C22  H9   single    0.930  0.020  1.080
 0K9  C27  H10  single    0.970  0.020  1.090
 0K9  C27  H11  single    0.970  0.020  1.090
 0K9  C30  H12  single    0.970  0.020  1.090
 0K9  C30  H13  single    0.970  0.020  1.090
 0K9  C30  H14  single    0.970  0.020  1.090
 0K9  C31  H15  single    0.970  0.020  1.090
 0K9  C31  H16  single    0.970  0.020  1.090
 0K9  C31  H17  single    0.970  0.020  1.090
 0K9  C29  H18  single    0.970  0.020  1.090
 0K9  C29  H19  single    0.970  0.020  1.090
 0K9  C29  H20  single    0.970  0.020  1.090
 0K9  C20  H21  single    0.930  0.020  1.080
 0K9  C14  H22  single    0.970  0.020  1.090
 0K9  N4   H23  single    0.890  0.020  1.040
 0K9  C3   H25  single    0.970  0.020  1.090
 0K9  C3   H26  single    0.970  0.020  1.090
 0K9  C2   H27  single    0.970  0.020  1.090
 0K9  O5   H28  single    0.850  0.020  0.980
 0K9  C1   H29  single    0.970  0.020  1.090
 0K9  N6   H30  single    0.860  0.020  1.020
 0K9  C35  H31  single    0.970  0.020  1.090
 0K9  C42  H32  single    0.970  0.020  1.090
 0K9  C42  H33  single    0.970  0.020  1.090
 0K9  C42  H34  single    0.970  0.020  1.090
 0K9  C37  H35  single    0.970  0.020  1.090
 0K9  C37  H36  single    0.970  0.020  1.090
 0K9  C37  H37  single    0.970  0.020  1.090
 0K9  C7   H38  single    0.970  0.020  1.090
 0K9  C7   H39  single    0.970  0.020  1.090
 0K9  C9   H40  single    0.930  0.020  1.080
 0K9  C13  H41  single    0.930  0.020  1.080
 0K9  C12  H42  single    0.930  0.020  1.080
 0K9  C11  H43  single    0.930  0.020  1.080
 0K9  C39  H44  single    0.930  0.020  1.080
 0K9  C40  H45  single    0.930  0.020  1.080

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
 0K9  H2   C24  H1   108.68  3.000
 0K9  H2   C24  C18  110.74  3.000
 0K9  H1   C24  C18  116.56  3.000
 0K9  H2   C24  C25  112.18  3.000
 0K9  H1   C24  C25  118.35  3.000
 0K9  C18  C24  C25   89.22  3.000
 0K9  H4   C25  H3   108.53  3.000
 0K9  H4   C25  C26  112.45  3.000
 0K9  H3   C25  C26  116.92  3.000
 0K9  H4   C25  C24  112.37  3.000
 0K9  H3   C25  C24  117.02  3.000
 0K9  C26  C25  C24   88.54  3.000
 0K9  H6   C26  H5   108.45  3.000
 0K9  H6   C26  C18  117.28  3.000
 0K9  H5   C26  C18  111.08  3.000
 0K9  H6   C26  C25  118.13  3.000
 0K9  H5   C26  C25  112.00  3.000
 0K9  C18  C26  C25   88.84  3.000
 0K9  O17  C18  C19  110.38  3.000
 0K9  C19  C18  C26  118.09  3.000
 0K9  O17  C18  C26  110.20  3.000
 0K9  C19  C18  C24  120.12  3.000
 0K9  C26  C18  C24   88.59  3.000
 0K9  O17  C18  C24  107.48  3.000
 0K9  H8   C19  H7   107.64  3.000
 0K9  H8   C19  C14  109.25  3.000
 0K9  H7   C19  C14  110.45  3.000
 0K9  H8   C19  C18  109.88  3.000
 0K9  H7   C19  C18  110.19  3.000
 0K9  C14  C19  C18  109.39  3.000
 0K9  C16  O17  C18  117.56  3.000
 0K9  C15  C16  N23  123.46  3.000
 0K9  C15  C16  O17  122.68  3.000
 0K9  N23  C16  O17  113.85  3.000
 0K9  C22  N23  C16  118.58  3.000
 0K9  H9   C22  C21  119.92  3.000
 0K9  H9   C22  N23  115.95  3.000
 0K9  C21  C22  N23  124.13  3.000
 0K9  C20  C21  C27  122.54  3.000
 0K9  C20  C21  C22  115.93  3.000
 0K9  C27  C21  C22  121.54  3.000
 0K9  H11  C27  H10  106.27  3.000
 0K9  H11  C27  C28  108.10  3.000
 0K9  H10  C27  C28  108.35  3.000
 0K9  H11  C27  C21  108.65  3.000
 0K9  H10  C27  C21  109.33  3.000
 0K9  C28  C27  C21  115.73  3.000
 0K9  C29  C28  C31  108.99  3.000
 0K9  C31  C28  C30  109.32  3.000
 0K9  C29  C28  C30  109.34  3.000
 0K9  C31  C28  C27  110.93  3.000
 0K9  C29  C28  C27  107.48  3.000
 0K9  C30  C28  C27  110.73  3.000
 0K9  H14  C30  H13  107.76  3.000
 0K9  H14  C30  H12  107.37  3.000
 0K9  H13  C30  H12  107.67  3.000
 0K9  H14  C30  C28  111.73  3.000
 0K9  H13  C30  C28  111.67  3.000
 0K9  H12  C30  C28  110.45  3.000
 0K9  H17  C31  H16  107.21  3.000
 0K9  H17  C31  H15  107.91  3.000
 0K9  H16  C31  H15  107.60  3.000
 0K9  H17  C31  C28  112.05  3.000
 0K9  H16  C31  C28  110.47  3.000
 0K9  H15  C31  C28  111.40  3.000
 0K9  H20  C29  H19  107.70  3.000
 0K9  H20  C29  H18  107.60  3.000
 0K9  H19  C29  H18  107.61  3.000
 0K9  H20  C29  C28  111.10  3.000
 0K9  H19  C29  C28  111.37  3.000
 0K9  H18  C29  C28  111.28  3.000
 0K9  H21  C20  C15  119.37  3.000
 0K9  H21  C20  C21  119.01  3.000
 0K9  C15  C20  C21  121.61  3.000
 0K9  C14  C15  C20  122.73  3.000
 0K9  C14  C15  C16  120.96  3.000
 0K9  C20  C15  C16  116.29  3.000
 0K9  H22  C14  N4   107.35  3.000
 0K9  H22  C14  C15  107.75  3.000
 0K9  N4   C14  C15  114.05  3.000
 0K9  H22  C14  C19  107.15  3.000
 0K9  N4   C14  C19  111.71  3.000
 0K9  C15  C14  C19  108.52  3.000
 0K9  H23  N4   C3   111.67  3.000
 0K9  H23  N4   C14  111.22  3.000
 0K9  C3   N4   C14  117.92  3.000
 0K9  H26  C3   H25  106.00  3.000
 0K9  H26  C3   C2   109.03  3.000
 0K9  H25  C3   C2   109.36  3.000
 0K9  H26  C3   N4   108.36  3.000
 0K9  H25  C3   N4   112.68  3.000
 0K9  C2   C3   N4   111.22  3.000
 0K9  H27  C2   C1   109.51  3.000
 0K9  H27  C2   O5   105.33  3.000
 0K9  C1   C2   O5   109.65  3.000
 0K9  H27  C2   C3   107.90  3.000
 0K9  C1   C2   C3   112.59  3.000
 0K9  O5   C2   C3   111.58  3.000
 0K9  H28  O5   C2   108.72  3.000
 0K9  H29  C1   C7   107.66  3.000
 0K9  H29  C1   N6   104.39  3.000
 0K9  C7   C1   N6   112.12  3.000
 0K9  H29  C1   C2   107.13  3.000
 0K9  N6   C1   C2   113.06  3.000
 0K9  C7   C1   C2   111.91  3.000
 0K9  H30  N6   C33  117.88  3.000
 0K9  H30  N6   C1   116.26  3.000
 0K9  C33  N6   C1   125.33  3.000
 0K9  C35  C33  O34  121.98  3.000
 0K9  C35  C33  N6   114.01  3.000
 0K9  O34  C33  N6   123.96  3.000
 0K9  H31  C35  O36  110.13  3.000
 0K9  H31  C35  C42  108.67  3.000
 0K9  O36  C35  C42  113.11  3.000
 0K9  H31  C35  C33  108.94  3.000
 0K9  O36  C35  C33  106.60  3.000
 0K9  C42  C35  C33  109.31  3.000
 0K9  H34  C42  H33  108.23  3.000
 0K9  H34  C42  H32  108.31  3.000
 0K9  H33  C42  H32  106.96  3.000
 0K9  H34  C42  C35  111.04  3.000
 0K9  H33  C42  C35  110.96  3.000
 0K9  H32  C42  C35  111.19  3.000
 0K9  C37  O36  C35  114.04  3.000
 0K9  H37  C37  H36  108.05  3.000
 0K9  H37  C37  H35  108.22  3.000
 0K9  H36  C37  H35  108.04  3.000
 0K9  H37  C37  O36  107.45  3.000
 0K9  H36  C37  O36  112.96  3.000
 0K9  H35  C37  O36  111.95  3.000
 0K9  H39  C7   H38  107.19  3.000
 0K9  H39  C7   C8   109.95  3.000
 0K9  H38  C7   C8   110.12  3.000
 0K9  H39  C7   C1   108.35  3.000
 0K9  H38  C7   C1   109.52  3.000
 0K9  C8   C7   C1   111.60  3.000
 0K9  C13  C8   C9   118.49  3.000
 0K9  C9   C8   C7   120.52  3.000
 0K9  C13  C8   C7   120.95  3.000
 0K9  H40  C9   C10  120.16  3.000
 0K9  H40  C9   C8   118.32  3.000
 0K9  C10  C9   C8   121.51  3.000
 0K9  H41  C13  C12  119.70  3.000
 0K9  H41  C13  C8   119.71  3.000
 0K9  C12  C13  C8   120.59  3.000
 0K9  H42  C12  C11  119.60  3.000
 0K9  H42  C12  C13  119.92  3.000
 0K9  C11  C12  C13  120.48  3.000
 0K9  H43  C11  C10  119.96  3.000
 0K9  H43  C11  C12  120.25  3.000
 0K9  C10  C11  C12  119.79  3.000
 0K9  C32  C10  C11  119.70  3.000
 0K9  C32  C10  C9   121.17  3.000
 0K9  C11  C10  C9   119.13  3.000
 0K9  S41  C32  N38  113.65  3.000
 0K9  S41  C32  C10  121.97  3.000
 0K9  N38  C32  C10  124.36  3.000
 0K9  C39  N38  C32  111.59  3.000
 0K9  H44  C39  C40  124.64  3.000
 0K9  H44  C39  N38  119.75  3.000
 0K9  C40  C39  N38  115.61  3.000
 0K9  H45  C40  S41  121.86  3.000
 0K9  H45  C40  C39  128.56  3.000
 0K9  S41  C40  C39  109.59  3.000
 0K9  C40  S41  C32   89.55  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
 0K9  CONST_01  C21  C22  N23  C16     0.00   0.0  0
 0K9  CONST_02  C21  C20  C15  C16     0.00   0.0  0
 0K9  CONST_03  C20  C21  C22  N23     0.00   0.0  0
 0K9  CONST_04  C20  C15  C16  N23     0.00   0.0  0
 0K9  CONST_05  C15  C16  N23  C22     0.00   0.0  0
 0K9  CONST_06  C15  C20  C21  C22     0.00   0.0  0
 0K9  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 0K9  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 0K9  CONST_09  C32  C10  C9   C8    180.00   0.0  0
 0K9  CONST_10  C12  C13  C8   C9      0.00   0.0  0
 0K9  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 0K9  CONST_12  N38  C32  C10  C9    180.00   0.0  0
 0K9  CONST_14  C10  C11  C12  C13     0.00   0.0  0
 0K9  CONST_15  C10  C9   C8   C13     0.00   0.0  0
 0K9  CONST_16  C32  C10  C11  C12   180.00   0.0  0
 0K9  CONST_17  N38  C32  C10  C11     0.00   0.0  0
 0K9  CONST_19  C39  N38  C32  C10   180.00   0.0  0
 0K9  CONST_20  C40  S41  C32  C10   180.00   0.0  0
 0K9  CONST_21  C40  C39  N38  C32     0.00   0.0  0
 0K9  CONST_22  C39  C40  S41  C32     0.00   0.0  0
 0K9  CONST_23  C40  S41  C32  N38     0.00   0.0  0
 0K9  CONST_24  S41  C40  C39  N38     0.00   0.0  0
 0K9  CONST_25  S41  C32  N38  C39     0.00   0.0  0
 0K9  CONST_26  C27  C21  C22  N23   180.00   0.0  0
 0K9  CONST_27  C15  C20  C21  C27   180.00   0.0  0
 0K9  CONST_28  C12  C13  C8   C7    180.00   0.0  0
 0K9  CONST_29  C10  C9   C8   C7    180.00   0.0  0
 0K9  CONST_30  H9   C22  N23  C16   180.00   0.0  0
 0K9  CONST_31  H21  C20  C15  C16   180.00   0.0  0
 0K9  CONST_32  H42  C12  C13  C8    180.00   0.0  0
 0K9  CONST_33  H41  C13  C8   C9    180.00   0.0  0
 0K9  CONST_34  H43  C11  C10  C9    180.00   0.0  0
 0K9  CONST_35  H40  C9   C8   C13   180.00   0.0  0
 0K9  CONST_36  H44  C39  N38  C32   180.00   0.0  0
 0K9  CONST_37  H45  C40  S41  C32   180.00   0.0  0
 0K9  CONST_38  O34  C33  N6   C1      0.00   0.0  0
 0K9  CONST_39  C35  C33  N6   C1    180.00   0.0  0
 0K9  CONST_40  H30  N6   C33  O34   180.00   0.0  0
 0K9  Var_01    C18  C26  C25  C24   -16.42  30.0  1
 0K9  Var_02    C14  C19  C18  C24   170.42  30.0  1
 0K9  Var_03    N23  C16  O17  C18   168.77  30.0  1
 0K9  Var_04    C28  C27  C21  C22    92.56  30.0  2
 0K9  Var_05    C13  C8   C7   C1    -84.23  30.0  2
 0K9  Var_06    C30  C28  C27  C21   -57.87  30.0  3
 0K9  Var_07    C2   C3   N4   C14   -96.40  30.0  3
 0K9  Var_08    H12  C30  C28  C27  -174.20  30.0  3
 0K9  Var_09    H18  C29  C28  C27   -60.36  30.0  3
 0K9  Var_10    H15  C31  C28  C27    58.01  30.0  3
 0K9  Var_11    H35  C37  O36  C35   -54.53  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
 0K9  chir_01  C14  C15  C19  N4   positiv
 0K9  chir_02  C2   O5   C3   C1   positiv
 0K9  chir_03  C1   N6   C7   C2   negativ
 0K9  chir_04  C35  O36  C33  C42  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
 0K9  plan-1  C10  0.020
 0K9  plan-1  C32  0.020
 0K9  plan-1  N38  0.020
 0K9  plan-1  C39  0.020
 0K9  plan-1  C40  0.020
 0K9  plan-1  S41  0.020
 0K9  plan-1  H44  0.020
 0K9  plan-1  H45  0.020
 0K9  plan-2  O17  0.020
 0K9  plan-2  C16  0.020
 0K9  plan-2  N23  0.020
 0K9  plan-2  C22  0.020
 0K9  plan-2  C21  0.020
 0K9  plan-2  C27  0.020
 0K9  plan-2  C20  0.020
 0K9  plan-2  C15  0.020
 0K9  plan-2  C14  0.020
 0K9  plan-2  H9   0.020
 0K9  plan-2  H21  0.020
 0K9  plan-3  C7   0.020
 0K9  plan-3  C8   0.020
 0K9  plan-3  C9   0.020
 0K9  plan-3  C13  0.020
 0K9  plan-3  C12  0.020
 0K9  plan-3  C11  0.020
 0K9  plan-3  C10  0.020
 0K9  plan-3  C32  0.020
 0K9  plan-3  H40  0.020
 0K9  plan-3  H41  0.020
 0K9  plan-3  H42  0.020
 0K9  plan-3  H43  0.020
 0K9  plan-4  C1   0.020
 0K9  plan-4  N6   0.020
 0K9  plan-4  C33  0.020
 0K9  plan-4  O34  0.020
 0K9  plan-4  C35  0.020
 0K9  plan-4  H30  0.020

