# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:21:35 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C)C(=O)N[C@@H](Cc1ccc2OCOc2c1)[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
 0KN  0KN  (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide  ligand  83  40  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0KN
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
 0KN  C29  C  C     0  -0.464   3.8853  -4.1167  -2.1206
 0KN  C30  C  C     0  -0.461   2.9620  -5.0100  -1.2688
 0KN  C31  C  C     0  -0.466   3.3335  -4.1541  -0.0427
 0KN  C18  C  C     0   0.234   3.7917  -3.0521  -1.0215
 0KN  C19  C  C     0  -0.513   2.7319  -2.0024  -1.2893
 0KN  O17  O  O     0  -0.477   5.0468  -2.4485  -0.7337
 0KN  C16  C  CR66  0   0.453   5.0751  -1.3130  -0.0147
 0KN  N23  N  N     0  -0.436   6.2925  -0.9188   0.3042
 0KN  C22  C  CR16  0  -0.122   6.4331   0.2037   0.9998
 0KN  C21  C  CR6   0   0.051   5.3759   0.9992   1.4169
 0KN  C24  C  CH2   0  -0.489   5.5986   2.2752   2.1744
 0KN  C25  C  CT    0  -0.079   5.6819   3.5567   1.3129
 0KN  C27  C  CH3   0  -0.646   4.3919   3.7651   0.5200
 0KN  C28  C  CH3   0  -0.641   5.8834   4.7398   2.2608
 0KN  C26  C  CH3   0  -0.642   6.8612   3.4811   0.3438
 0KN  C20  C  CR16  0  -0.233   4.1029   0.5526   1.0691
 0KN  C15  C  CR66  0  -0.079   3.9185  -0.6110   0.3448
 0KN  C6   C  CR16  0  -0.091   2.5457  -1.0991  -0.0733
 0KN  N5   N  NH1   0  -0.600   1.6432   0.0133  -0.2628
 0KN  C4   C  CH2   0  -0.316   0.2791  -0.0717   0.2026
 0KN  C3   C  CH1   0   0.029  -0.7064  -0.8986  -0.6289
 0KN  O14  O  OH1   0  -0.653  -0.4152  -2.2803  -0.5914
 0KN  C2   C  CH1   0  -0.093  -2.1660  -0.6697  -0.1841
 0KN  N1   N  NH1   0  -0.649  -2.5337   0.7339  -0.1328
 0KN  C35  C  C     0   0.526  -2.6016   1.5666  -1.1837
 0KN  O36  O  O     0  -0.481  -2.2795   1.2640  -2.3205
 0KN  C37  C  CH1   0  -0.045  -3.0718   2.9744  -0.8205
 0KN  C38  C  CH3   0  -0.694  -1.9142   3.7550  -0.1990
 0KN  O39  O  O2    0  -0.481  -3.5554   3.5558  -1.9980
 0KN  C40  C  CH3   0  -0.406  -4.3522   4.6955  -1.7848
 0KN  C7   C  CH2   0  -0.525  -3.1641  -1.4958  -1.0169
 0KN  C8   C  CR6   0   0.132  -4.5851  -1.2383  -0.6033
 0KN  C9   C  CR16  0  -0.392  -5.0814  -1.8364   0.5681
 0KN  C10  C  CR56  0   0.312  -6.3642  -1.5298   0.9445
 0KN  O32  O  O     0  -0.489  -7.0694  -1.9951   2.0066
 0KN  C33  C  CH2   0   0.068  -8.2612  -1.2222   2.0527
 0KN  O34  O  O     0  -0.488  -8.3822  -0.5716   0.7959
 0KN  C11  C  CR56  0   0.279  -7.1609  -0.6663   0.2093
 0KN  C12  C  CR16  0  -0.330  -6.7053  -0.0736  -0.9405
 0KN  C13  C  CR16  0  -0.331  -5.3950  -0.3779  -1.3325
 0KN  H1   H  H     0   0.247   4.8920  -4.5338  -2.1809
 0KN  H2   H  H     0   0.240   3.5593  -3.8271  -3.1206
 0KN  H3   H  H     0   0.236   1.9120  -4.9064  -1.5421
 0KN  H4   H  H     0   0.242   3.2057  -6.0700  -1.2240
 0KN  H5   H  H     0   0.239   2.5479  -3.9116   0.6754
 0KN  H6   H  H     0   0.247   4.1829  -4.5780   0.4955
 0KN  H7   H  H     0   0.244   3.0340  -1.3996  -2.1540
 0KN  H8   H  H     0   0.271   1.7886  -2.4837  -1.5435
 0KN  H9   H  HCR6  0   0.250   7.4527   0.4901   1.2406
 0KN  H10  H  HCH2  0   0.239   4.7913   2.4066   2.9015
 0KN  H11  H  HCH2  0   0.237   6.5234   2.1930   2.7547
 0KN  H12  H  HCH3  0   0.220   3.5147   3.7785   1.1717
 0KN  H13  H  HCH3  0   0.227   4.4206   4.7181  -0.0132
 0KN  H14  H  HCH3  0   0.228   4.2414   2.9811  -0.2242
 0KN  H15  H  HCH3  0   0.222   6.8025   4.6337   2.8416
 0KN  H16  H  HCH3  0   0.225   5.9489   5.6783   1.7063
 0KN  H17  H  HCH3  0   0.222   5.0540   4.8292   2.9665
 0KN  H18  H  HCH3  0   0.227   6.7440   2.6638  -0.3694
 0KN  H19  H  HCH3  0   0.225   6.9444   4.4072  -0.2291
 0KN  H20  H  HCH3  0   0.220   7.8051   3.3325   0.8732
 0KN  H21  H  HCR6  0   0.252   3.2270   1.1230   1.3532
 0KN  H22  H  HCR6  0   0.247   2.1382  -1.7003   0.7467
 0KN  H23  H  HNH1  0   0.346   1.7047   0.3930  -1.1979
 0KN  H25  H  HCH2  0   0.226   0.2896  -0.4513   1.2311
 0KN  H26  H  HCH2  0   0.238  -0.1020   0.9495   0.2714
 0KN  H27  H  HCH1  0   0.231  -0.6077  -0.6084  -1.6782
 0KN  H28  H  HOH1  0   0.442  -0.4117  -2.5727   0.3270
 0KN  H29  H  HCH1  0   0.259  -2.2419  -1.0073   0.8551
 0KN  H30  H  HNH1  0   0.403  -2.8852   1.0673   0.7496
 0KN  H31  H  HCH1  0   0.228  -3.8809   2.8942  -0.0774
 0KN  H32  H  HCH3  0   0.239  -1.0656   3.8052  -0.8825
 0KN  H33  H  HCH3  0   0.252  -2.2138   4.7720   0.0530
 0KN  H34  H  HCH3  0   0.240  -1.5815   3.2811   0.7239
 0KN  H35  H  HCH3  0   0.239  -4.7586   4.9964  -2.7494
 0KN  H36  H  HCH3  0   0.207  -5.1887   4.4866  -1.1074
 0KN  H37  H  HCH3  0   0.209  -3.7890   5.5405  -1.3754
 0KN  H38  H  HCH2  0   0.252  -3.0350  -1.2679  -2.0757
 0KN  H39  H  HCH2  0   0.256  -2.9256  -2.5522  -0.8874
 0KN  H40  H  HCR6  0   0.264  -4.4711  -2.5178   1.1484
 0KN  H41  H  HCH2  0   0.244  -9.1184  -1.8750   2.2153
 0KN  H42  H  HCH2  0   0.230  -8.1888  -0.4768   2.8526
 0KN  H43  H  HCR6  0   0.269  -7.3242   0.5962  -1.5220
 0KN  H44  H  HCR6  0   0.247  -5.0056   0.0780  -2.2339

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
 0KN  O32  C10  single    1.357  0.020  1.357
 0KN  O32  C33  single    1.421  0.020  1.421
 0KN  C9   C10  aromatic  1.372  0.020  1.372
 0KN  C9   C8   aromatic  1.406  0.020  1.406
 0KN  C7   C8   single    1.502  0.020  1.502
 0KN  C7   C2   single    1.540  0.020  1.540
 0KN  C10  C11  aromatic  1.386  0.020  1.386
 0KN  N1   C2   single    1.452  0.020  1.452
 0KN  N1   C35  single    1.342  0.020  1.342
 0KN  C8   C13  aromatic  1.389  0.020  1.389
 0KN  C3   C2   single    1.543  0.020  1.543
 0KN  C3   O14  single    1.412  0.020  1.412
 0KN  C3   C4   single    1.532  0.020  1.532
 0KN  C33  O34  single    1.420  0.020  1.420
 0KN  C38  C37  single    1.528  0.020  1.528
 0KN  N5   C4   single    1.444  0.020  1.444
 0KN  N5   C6   single    1.445  0.020  1.445
 0KN  C37  C35  single    1.528  0.020  1.528
 0KN  C37  O39  single    1.399  0.020  1.399
 0KN  C40  O39  single    1.407  0.020  1.407
 0KN  C35  O36  double    1.220  0.020  1.220
 0KN  C11  O34  single    1.358  0.020  1.358
 0KN  C11  C12  aromatic  1.371  0.020  1.371
 0KN  C19  C6   single    1.526  0.020  1.526
 0KN  C19  C18  single    1.516  0.020  1.516
 0KN  C6   C15  single    1.516  0.020  1.516
 0KN  C13  C12  aromatic  1.401  0.020  1.401
 0KN  C30  C29  single    1.541  0.020  1.541
 0KN  C30  C31  single    1.541  0.020  1.541
 0KN  C29  C18  single    1.533  0.020  1.533
 0KN  C31  C18  single    1.544  0.020  1.544
 0KN  C18  O17  single    1.422  0.020  1.422
 0KN  C15  C20  aromatic  1.383  0.020  1.383
 0KN  C15  C16  aromatic  1.400  0.020  1.400
 0KN  C20  C21  aromatic  1.393  0.020  1.393
 0KN  O17  C16  single    1.344  0.020  1.344
 0KN  C16  N23  aromatic  1.319  0.020  1.319
 0KN  C26  C25  single    1.528  0.020  1.528
 0KN  C21  C24  single    1.500  0.020  1.500
 0KN  C21  C22  aromatic  1.387  0.020  1.387
 0KN  C24  C25  single    1.546  0.020  1.546
 0KN  N23  C22  aromatic  1.328  0.020  1.328
 0KN  C25  C27  single    1.528  0.020  1.528
 0KN  C25  C28  single    1.529  0.020  1.529
 0KN  C29  H1   single    0.970  0.020  1.090
 0KN  C29  H2   single    0.970  0.020  1.090
 0KN  C30  H3   single    0.970  0.020  1.090
 0KN  C30  H4   single    0.970  0.020  1.090
 0KN  C31  H5   single    0.970  0.020  1.090
 0KN  C31  H6   single    0.970  0.020  1.090
 0KN  C19  H7   single    0.970  0.020  1.090
 0KN  C19  H8   single    0.970  0.020  1.090
 0KN  C22  H9   single    0.930  0.020  1.080
 0KN  C24  H10  single    0.970  0.020  1.090
 0KN  C24  H11  single    0.970  0.020  1.090
 0KN  C27  H12  single    0.970  0.020  1.090
 0KN  C27  H13  single    0.970  0.020  1.090
 0KN  C27  H14  single    0.970  0.020  1.090
 0KN  C28  H15  single    0.970  0.020  1.090
 0KN  C28  H16  single    0.970  0.020  1.090
 0KN  C28  H17  single    0.970  0.020  1.090
 0KN  C26  H18  single    0.970  0.020  1.090
 0KN  C26  H19  single    0.970  0.020  1.090
 0KN  C26  H20  single    0.970  0.020  1.090
 0KN  C20  H21  single    0.930  0.020  1.080
 0KN  C6   H22  single    0.970  0.020  1.090
 0KN  N5   H23  single    0.890  0.020  1.040
 0KN  C4   H25  single    0.970  0.020  1.090
 0KN  C4   H26  single    0.970  0.020  1.090
 0KN  C3   H27  single    0.970  0.020  1.090
 0KN  O14  H28  single    0.850  0.020  0.980
 0KN  C2   H29  single    0.970  0.020  1.090
 0KN  N1   H30  single    0.860  0.020  1.020
 0KN  C37  H31  single    0.970  0.020  1.090
 0KN  C38  H32  single    0.970  0.020  1.090
 0KN  C38  H33  single    0.970  0.020  1.090
 0KN  C38  H34  single    0.970  0.020  1.090
 0KN  C40  H35  single    0.970  0.020  1.090
 0KN  C40  H36  single    0.970  0.020  1.090
 0KN  C40  H37  single    0.970  0.020  1.090
 0KN  C7   H38  single    0.970  0.020  1.090
 0KN  C7   H39  single    0.970  0.020  1.090
 0KN  C9   H40  single    0.930  0.020  1.080
 0KN  C33  H41  single    0.970  0.020  1.090
 0KN  C33  H42  single    0.970  0.020  1.090
 0KN  C12  H43  single    0.930  0.020  1.080
 0KN  C13  H44  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
 0KN  H2   C29  H1   109.06  3.000
 0KN  H2   C29  C18  117.04  3.000
 0KN  H1   C29  C18  111.18  3.000
 0KN  H2   C29  C30  118.78  3.000
 0KN  H1   C29  C30  111.19  3.000
 0KN  C18  C29  C30   88.26  3.000
 0KN  H4   C30  H3   108.58  3.000
 0KN  H4   C30  C31  117.01  3.000
 0KN  H3   C30  C31  112.27  3.000
 0KN  H4   C30  C29  116.94  3.000
 0KN  H3   C30  C29  112.54  3.000
 0KN  C31  C30  C29   88.48  3.000
 0KN  H6   C31  H5   108.79  3.000
 0KN  H6   C31  C18  111.04  3.000
 0KN  H5   C31  C18  118.17  3.000
 0KN  H6   C31  C30  111.37  3.000
 0KN  H5   C31  C30  118.25  3.000
 0KN  C18  C31  C30   87.91  3.000
 0KN  O17  C18  C19  111.04  3.000
 0KN  O17  C18  C31  115.89  3.000
 0KN  C19  C18  C31  113.52  3.000
 0KN  O17  C18  C29  112.70  3.000
 0KN  C31  C18  C29   88.68  3.000
 0KN  C19  C18  C29  113.39  3.000
 0KN  H8   C19  H7   107.31  3.000
 0KN  H8   C19  C6   109.99  3.000
 0KN  H7   C19  C6   109.67  3.000
 0KN  H8   C19  C18  109.93  3.000
 0KN  H7   C19  C18  109.11  3.000
 0KN  C6   C19  C18  110.76  3.000
 0KN  C16  O17  C18  119.03  3.000
 0KN  C15  C16  N23  123.42  3.000
 0KN  N23  C16  O17  113.65  3.000
 0KN  C15  C16  O17  122.92  3.000
 0KN  C22  N23  C16  118.49  3.000
 0KN  H9   C22  C21  119.83  3.000
 0KN  H9   C22  N23  116.00  3.000
 0KN  C21  C22  N23  124.16  3.000
 0KN  C20  C21  C24  122.30  3.000
 0KN  C24  C21  C22  121.76  3.000
 0KN  C20  C21  C22  115.94  3.000
 0KN  H11  C24  H10  106.26  3.000
 0KN  H11  C24  C25  108.18  3.000
 0KN  H10  C24  C25  108.08  3.000
 0KN  H11  C24  C21  109.21  3.000
 0KN  H10  C24  C21  109.15  3.000
 0KN  C25  C24  C21  115.56  3.000
 0KN  C26  C25  C28  109.25  3.000
 0KN  C28  C25  C27  109.10  3.000
 0KN  C26  C25  C27  109.21  3.000
 0KN  C28  C25  C24  107.63  3.000
 0KN  C27  C25  C24  110.89  3.000
 0KN  C26  C25  C24  110.72  3.000
 0KN  H14  C27  H13  107.31  3.000
 0KN  H14  C27  H12  107.75  3.000
 0KN  H13  C27  H12  107.54  3.000
 0KN  H14  C27  C25  111.85  3.000
 0KN  H13  C27  C25  110.48  3.000
 0KN  H12  C27  C25  111.70  3.000
 0KN  H17  C28  H16  107.65  3.000
 0KN  H17  C28  H15  107.64  3.000
 0KN  H16  C28  H15  107.63  3.000
 0KN  H17  C28  C25  111.32  3.000
 0KN  H16  C28  C25  110.98  3.000
 0KN  H15  C28  C25  111.43  3.000
 0KN  H20  C26  H19  107.68  3.000
 0KN  H20  C26  H18  107.92  3.000
 0KN  H19  C26  H18  107.49  3.000
 0KN  H20  C26  C25  111.48  3.000
 0KN  H19  C26  C25  110.45  3.000
 0KN  H18  C26  C25  111.63  3.000
 0KN  H21  C20  C15  118.21  3.000
 0KN  H21  C20  C21  120.30  3.000
 0KN  C15  C20  C21  121.49  3.000
 0KN  C6   C15  C20  122.42  3.000
 0KN  C20  C15  C16  116.50  3.000
 0KN  C6   C15  C16  121.06  3.000
 0KN  H22  C6   N5   106.76  3.000
 0KN  H22  C6   C15  107.89  3.000
 0KN  N5   C6   C15  110.73  3.000
 0KN  H22  C6   C19  108.48  3.000
 0KN  C15  C6   C19  107.45  3.000
 0KN  N5   C6   C19  115.30  3.000
 0KN  H23  N5   C4   112.19  3.000
 0KN  H23  N5   C6   111.86  3.000
 0KN  C4   N5   C6   120.17  3.000
 0KN  H26  C4   H25  105.55  3.000
 0KN  H26  C4   C3   108.33  3.000
 0KN  H25  C4   C3   109.17  3.000
 0KN  H26  C4   N5   107.15  3.000
 0KN  H25  C4   N5   108.28  3.000
 0KN  C3   C4   N5   117.68  3.000
 0KN  H27  C3   C2   108.83  3.000
 0KN  H27  C3   O14  105.46  3.000
 0KN  C2   C3   O14  109.42  3.000
 0KN  H27  C3   C4   108.64  3.000
 0KN  O14  C3   C4   112.39  3.000
 0KN  C2   C3   C4   111.84  3.000
 0KN  H28  O14  C3   108.83  3.000
 0KN  H29  C2   C7   107.63  3.000
 0KN  H29  C2   N1   104.29  3.000
 0KN  C7   C2   N1   111.93  3.000
 0KN  H29  C2   C3   107.06  3.000
 0KN  N1   C2   C3   113.15  3.000
 0KN  C7   C2   C3   112.18  3.000
 0KN  H30  N1   C35  117.59  3.000
 0KN  H30  N1   C2   116.08  3.000
 0KN  C35  N1   C2   125.79  3.000
 0KN  C37  C35  O36  122.09  3.000
 0KN  O36  C35  N1   124.22  3.000
 0KN  C37  C35  N1   113.64  3.000
 0KN  H31  C37  O39  110.12  3.000
 0KN  H31  C37  C38  108.62  3.000
 0KN  O39  C37  C38  113.06  3.000
 0KN  H31  C37  C35  108.62  3.000
 0KN  O39  C37  C35  106.81  3.000
 0KN  C38  C37  C35  109.53  3.000
 0KN  H34  C38  H33  107.10  3.000
 0KN  H34  C38  H32  108.25  3.000
 0KN  H33  C38  H32  108.42  3.000
 0KN  H34  C38  C37  110.70  3.000
 0KN  H33  C38  C37  111.25  3.000
 0KN  H32  C38  C37  110.97  3.000
 0KN  C40  O39  C37  113.88  3.000
 0KN  H37  C40  H36  107.97  3.000
 0KN  H37  C40  H35  108.05  3.000
 0KN  H36  C40  H35  108.37  3.000
 0KN  H37  C40  O39  112.99  3.000
 0KN  H36  C40  O39  111.80  3.000
 0KN  H35  C40  O39  107.51  3.000
 0KN  H39  C7   H38  106.97  3.000
 0KN  H39  C7   C8   109.89  3.000
 0KN  H38  C7   C8   110.08  3.000
 0KN  H39  C7   C2   108.28  3.000
 0KN  H38  C7   C2   109.64  3.000
 0KN  C8   C7   C2   111.85  3.000
 0KN  C13  C8   C9   119.69  3.000
 0KN  C13  C8   C7   120.89  3.000
 0KN  C9   C8   C7   119.37  3.000
 0KN  H40  C9   C10  121.37  3.000
 0KN  H40  C9   C8   121.00  3.000
 0KN  C10  C9   C8   117.63  3.000
 0KN  C11  C10  O32  109.27  3.000
 0KN  C11  C10  C9   122.10  3.000
 0KN  O32  C10  C9   128.62  3.000
 0KN  C33  O32  C10  105.94  3.000
 0KN  H42  C33  H41  110.53  3.000
 0KN  H42  C33  O34  109.87  3.000
 0KN  H41  C33  O34  109.84  3.000
 0KN  H42  C33  O32  109.77  3.000
 0KN  H41  C33  O32  109.80  3.000
 0KN  O34  C33  O32  106.97  3.000
 0KN  C11  O34  C33  105.88  3.000
 0KN  C12  C11  O34  129.10  3.000
 0KN  C12  C11  C10  121.54  3.000
 0KN  O34  C11  C10  109.34  3.000
 0KN  H43  C12  C13  121.28  3.000
 0KN  H43  C12  C11  121.89  3.000
 0KN  C13  C12  C11  116.83  3.000
 0KN  H44  C13  C12  118.54  3.000
 0KN  H44  C13  C8   119.24  3.000
 0KN  C12  C13  C8   122.22  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
 0KN  CONST_01  C21  C20  C15  C16     0.00   0.0  0
 0KN  CONST_02  C21  C22  N23  C16     0.00   0.0  0
 0KN  CONST_03  C20  C15  C16  N23     0.00   0.0  0
 0KN  CONST_04  C20  C21  C22  N23     0.00   0.0  0
 0KN  CONST_05  C15  C20  C21  C22     0.00   0.0  0
 0KN  CONST_06  C15  C16  N23  C22     0.00   0.0  0
 0KN  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 0KN  CONST_08  C11  C12  C13  C8      0.00   0.0  0
 0KN  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 0KN  CONST_10  C12  C13  C8   C9      0.00   0.0  0
 0KN  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 0KN  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 0KN  CONST_13  C24  C21  C22  N23   180.00   0.0  0
 0KN  CONST_14  C15  C20  C21  C24   180.00   0.0  0
 0KN  CONST_15  C10  C9   C8   C7    180.00   0.0  0
 0KN  CONST_16  C12  C13  C8   C7    180.00   0.0  0
 0KN  CONST_17  H21  C20  C15  C16   180.00   0.0  0
 0KN  CONST_18  H9   C22  N23  C16   180.00   0.0  0
 0KN  CONST_19  H43  C12  C13  C8    180.00   0.0  0
 0KN  CONST_20  H44  C13  C8   C9    180.00   0.0  0
 0KN  CONST_21  H40  C9   C10  O32     0.00   0.0  0
 0KN  CONST_22  C37  C35  N1   C2    180.00   0.0  0
 0KN  CONST_23  O36  C35  N1   C2      0.00   0.0  0
 0KN  CONST_24  H30  N1   C35  O36   180.00   0.0  0
 0KN  Var_01    C18  C31  C30  C29    19.28  30.0  1
 0KN  Var_02    C6   C19  C18  C29   171.58  30.0  1
 0KN  Var_03    C19  C18  C29  C30   -95.77  30.0  3
 0KN  Var_04    C15  C16  O17  C18    -7.17  30.0  1
 0KN  Var_05    O34  C33  O32  C10    15.69  30.0  1
 0KN  Var_06    C11  C10  O32  C33    -9.83  30.0  1
 0KN  Var_07    C12  C11  O34  C33  -171.86  30.0  1
 0KN  Var_08    C25  C24  C21  C22    92.96  30.0  2
 0KN  Var_09    C9   C8   C7   C2    -77.43  30.0  2
 0KN  Var_10    C26  C25  C24  C21   -61.68  30.0  3
 0KN  Var_11    C3   C4   N5   C6    -76.71  30.0  3
 0KN  Var_12    H18  C26  C25  C24    63.14  30.0  3
 0KN  Var_13    H12  C27  C25  C24    55.07  30.0  3
 0KN  Var_14    H15  C28  C25  C24    60.12  30.0  3
 0KN  Var_15    H35  C40  O39  C37  -173.93  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
 0KN  chir_01  C6   N5   C19  C15  negativ
 0KN  chir_02  C3   O14  C4   C2   positiv
 0KN  chir_03  C2   N1   C7   C3   negativ
 0KN  chir_04  C37  O39  C38  C35  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
 0KN  plan-1  C7   0.020
 0KN  plan-1  C8   0.020
 0KN  plan-1  C9   0.020
 0KN  plan-1  C10  0.020
 0KN  plan-1  O32  0.020
 0KN  plan-1  O34  0.020
 0KN  plan-1  C11  0.020
 0KN  plan-1  C12  0.020
 0KN  plan-1  C13  0.020
 0KN  plan-1  H40  0.020
 0KN  plan-1  H43  0.020
 0KN  plan-1  H44  0.020
 0KN  plan-2  O17  0.020
 0KN  plan-2  C16  0.020
 0KN  plan-2  N23  0.020
 0KN  plan-2  C22  0.020
 0KN  plan-2  C21  0.020
 0KN  plan-2  C24  0.020
 0KN  plan-2  C20  0.020
 0KN  plan-2  C15  0.020
 0KN  plan-2  C6   0.020
 0KN  plan-2  H9   0.020
 0KN  plan-2  H21  0.020
 0KN  plan-3  C2   0.020
 0KN  plan-3  N1   0.020
 0KN  plan-3  C35  0.020
 0KN  plan-3  O36  0.020
 0KN  plan-3  C37  0.020
 0KN  plan-3  H30  0.020

