# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 05:16:03 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](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
 ONK  ONK  N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylhept-1-en-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide  peptide  86  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ONK
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
 ONK  C27  C  CH2   0  -0.587   5.5146  -0.6684   0.6383
 ONK  C1   C  C     0   0.566   4.3089  -1.2783  -0.0452
 ONK  O1   O  O     0  -0.499   4.3727  -1.8410  -1.1289
 ONK  C28  C  CH2   0  -0.412   6.8486  -1.2089   0.1492
 ONK  C29  C  CH2   0  -0.410   8.0220  -0.5307   0.8448
 ONK  C30  C  CH2   0  -0.419   9.3767  -1.0341   0.3634
 ONK  C31  C  CH3   0  -0.663  10.5426  -0.3479   1.0610
 ONK  N1   N  NH1   0  -0.646   3.1546  -1.1189   0.6297
 ONK  C2   C  CH1   0  -0.188   1.8622  -1.5065   0.1210
 ONK  C5   C  C     0   0.561   0.8672  -0.4167   0.5012
 ONK  O3   O  O     0  -0.485   0.9245   0.1503   1.5827
 ONK  C3   C  CH1   0  -0.230   1.4270  -2.9014   0.6258
 ONK  C4   C  CH3   0  -0.673   0.0957  -3.3396   0.0232
 ONK  C26  C  CH3   0  -0.662   1.3936  -3.0102   2.1454
 ONK  C10  C  C     0   0.568  -2.4454   0.0625  -0.6338
 ONK  C9   C  C     0   0.578   0.4463   4.0502  -1.6134
 ONK  N2   N  NH1   0  -0.624  -0.0574  -0.1507  -0.4331
 ONK  O7   O  O     0  -0.504  -0.3544   4.3332  -2.4965
 ONK  N5   N  NT    0  -0.453   1.5296   4.8137  -1.3507
 ONK  C24  C  CH3   0  -0.525   1.7349   6.0654  -2.0483
 ONK  C25  C  CH3   0  -0.520   2.4415   4.5827  -0.2507
 ONK  C6   C  CH1   0  -0.246  -1.1490   0.7772  -0.2609
 ONK  C7   C  CH2   0  -0.398  -0.9857   2.0225  -1.1390
 ONK  N3   N  NH1   0  -0.646  -3.4873   0.3426   0.1649
 ONK  C11  C  CH1   0  -0.149  -4.8162  -0.2257   0.0314
 ONK  C16  C  CH1   0   0.015  -5.8215   0.9162  -0.2091
 ONK  O6   O  OH1   0  -0.664  -5.4565   1.6801  -1.3376
 ONK  C17  C  C     0   0.150  -7.2176   0.4003  -0.4521
 ONK  C23  C  CH3   0  -0.730  -7.4028  -0.5726  -1.5785
 ONK  C18  C  C2    0  -0.581  -8.2250   0.8078   0.3145
 ONK  C12  C  CH2   0  -0.409  -5.1751  -1.0483   1.2651
 ONK  C13  C  CH1   0  -0.232  -4.2381  -2.2195   1.5645
 ONK  C15  C  CH3   0  -0.650  -4.6324  -2.8653   2.8893
 ONK  C14  C  CH3   0  -0.665  -4.2366  -3.2570   0.4460
 ONK  H40  H  HCH2  0   0.270   5.4714   0.4137   0.4695
 ONK  H41  H  HCH2  0   0.253   5.4278  -0.7990   1.7208
 ONK  H42  H  HCH2  0   0.221   6.8982  -2.2883   0.3202
 ONK  H43  H  HCH2  0   0.222   6.9335  -1.0636  -0.9305
 ONK  H44  H  HCH2  0   0.210   7.9610   0.5519   0.6864
 ONK  H45  H  HCH2  0   0.210   7.9429  -0.6807   1.9273
 ONK  H46  H  HCH2  0   0.212   9.4386  -2.1152   0.5222
 ONK  H47  H  HCH2  0   0.212   9.4545  -0.8826  -0.7176
 ONK  H48  H  HCH3  0   0.216  10.5230   0.7306   0.8927
 ONK  H49  H  HCH3  0   0.216  10.5080  -0.5112   2.1398
 ONK  H50  H  HCH3  0   0.227  11.5018  -0.7211   0.7009
 ONK  H39  H  HNH1  0   0.397   3.1738  -0.6386   1.5161
 ONK  H31  H  HCH1  0   0.278   1.9389  -1.5625  -0.9672
 ONK  H32  H  HCH1  0   0.246   2.2013  -3.5802   0.2540
 ONK  H36  H  HCH3  0   0.242  -0.0796  -4.3947   0.2355
 ONK  H37  H  HCH3  0   0.221  -0.7462  -2.7836   0.4414
 ONK  H38  H  HCH3  0   0.230   0.0731  -3.2172  -1.0616
 ONK  H33  H  HCH3  0   0.222   0.6079  -2.3902   2.5794
 ONK  H34  H  HCH3  0   0.234   1.1941  -4.0418   2.4384
 ONK  H35  H  HCH3  0   0.228   2.3425  -2.7229   2.5995
 ONK  H7   H  HCH2  0   0.271   1.1441   2.1657  -0.8716
 ONK  H8   H  HCH2  0   0.274   0.2203   3.0853   0.2898
 ONK  H30  H  HNH1  0   0.402  -0.0227  -0.6473  -1.3105
 ONK  H4   H  HCH3  0   0.257   1.0439   6.1585  -2.8786
 ONK  H5   H  HCH3  0   0.237   1.5889   6.9135  -1.3745
 ONK  H6   H  HCH3  0   0.240   2.7545   6.1131  -2.4332
 ONK  H1   H  HCH3  0   0.241   2.1833   5.1919   0.6196
 ONK  H2   H  HCH3  0   0.256   2.4621   3.5413   0.0538
 ONK  H3   H  HCH3  0   0.250   3.4516   4.8496  -0.5610
 ONK  H11  H  HCH1  0   0.282  -1.1684   1.0767   0.7884
 ONK  H9   H  HCH2  0   0.247  -1.8713   2.6507  -1.0182
 ONK  H10  H  HCH2  0   0.247  -0.9515   1.7187  -2.1872
 ONK  H12  H  HNH1  0   0.406  -3.3084   0.8929   0.9925
 ONK  H13  H  HCH1  0   0.264  -4.7976  -0.8620  -0.8548
 ONK  H14  H  HCH1  0   0.211  -5.8351   1.5431   0.6959
 ONK  H15  H  HOH1  0   0.443  -4.5624   2.0099  -1.1978
 ONK  H16  H  HCH3  0   0.248  -8.4581  -0.7418  -1.7871
 ONK  H17  H  HCH3  0   0.246  -6.9262  -0.2233  -2.4950
 ONK  H18  H  HCH3  0   0.238  -6.9577  -1.5426  -1.3406
 ONK  H19  H  H     0   0.237  -9.2381   0.4589   0.1560
 ONK  H20  H  H     0   0.239  -8.0728   1.5055   1.1287
 ONK  H21  H  HCH2  0   0.229  -5.2119  -0.3798   2.1335
 ONK  H22  H  HCH2  0   0.235  -6.1925  -1.4334   1.1425
 ONK  H23  H  HCH1  0   0.214  -3.2186  -1.8311   1.6725
 ONK  H24  H  HCH3  0   0.214  -5.6459  -3.2711   2.8394
 ONK  H25  H  HCH3  0   0.227  -3.9610  -3.6871   3.1437
 ONK  H26  H  HCH3  0   0.225  -4.6033  -2.1471   3.7106
 ONK  H27  H  HCH3  0   0.234  -3.8487  -2.8591  -0.4917
 ONK  H28  H  HCH3  0   0.227  -3.6134  -4.1115   0.7153
 ONK  H29  H  HCH3  0   0.214  -5.2464  -3.6322   0.2597
 ONK  O2   O  O     0  -0.477  -2.4961  -0.6656  -1.6120
 ONK  C8   C  CH2   0  -0.614   0.2625   2.8044  -0.7666

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
 ONK  C31  C30  single  1.522  0.020  1.522
 ONK  C27  C1   single  1.514  0.020  1.514
 ONK  C27  C28  single  1.520  0.020  1.520
 ONK  C4   C3   single  1.526  0.020  1.526
 ONK  C29  C30  single  1.523  0.020  1.523
 ONK  C29  C28  single  1.523  0.020  1.523
 ONK  C1   N1   single  1.347  0.020  1.347
 ONK  C1   O1   double  1.223  0.020  1.223
 ONK  N1   C2   single  1.442  0.020  1.442
 ONK  C3   C2   single  1.546  0.020  1.546
 ONK  C3   C26  single  1.524  0.020  1.524
 ONK  C2   C5   single  1.524  0.020  1.524
 ONK  C5   O3   double  1.222  0.020  1.222
 ONK  C5   N2   single  1.341  0.020  1.341
 ONK  C25  N5   single  1.447  0.020  1.447
 ONK  N2   C6   single  1.443  0.020  1.443
 ONK  C8   C9   single  1.518  0.020  1.518
 ONK  C8   C7   single  1.519  0.020  1.519
 ONK  N5   C24  single  1.448  0.020  1.448
 ONK  N5   C9   single  1.351  0.020  1.351
 ONK  C9   O7   double  1.225  0.020  1.225
 ONK  C6   C7   single  1.532  0.020  1.532
 ONK  C6   C10  single  1.527  0.020  1.527
 ONK  O2   C10  double  1.220  0.020  1.220
 ONK  C10  N3   single  1.342  0.020  1.342
 ONK  C15  C13  single  1.526  0.020  1.526
 ONK  N3   C11  single  1.451  0.020  1.451
 ONK  C23  C17  single  1.500  0.020  1.500
 ONK  C11  C12  single  1.526  0.020  1.526
 ONK  C11  C16  single  1.540  0.020  1.540
 ONK  C13  C14  single  1.526  0.020  1.526
 ONK  C13  C12  single  1.530  0.020  1.530
 ONK  C17  C18  double  1.330  0.020  1.330
 ONK  C17  C16  single  1.508  0.020  1.508
 ONK  C16  O6   single  1.411  0.020  1.411
 ONK  C25  H1   single  0.970  0.020  1.090
 ONK  C25  H2   single  0.970  0.020  1.090
 ONK  C25  H3   single  0.970  0.020  1.090
 ONK  C24  H4   single  0.970  0.020  1.090
 ONK  C24  H5   single  0.970  0.020  1.090
 ONK  C24  H6   single  0.970  0.020  1.090
 ONK  C8   H7   single  0.970  0.020  1.090
 ONK  C8   H8   single  0.970  0.020  1.090
 ONK  C7   H9   single  0.970  0.020  1.090
 ONK  C7   H10  single  0.970  0.020  1.090
 ONK  C6   H11  single  0.970  0.020  1.090
 ONK  N3   H12  single  0.860  0.020  1.020
 ONK  C11  H13  single  0.970  0.020  1.090
 ONK  C16  H14  single  0.970  0.020  1.090
 ONK  O6   H15  single  0.850  0.020  0.980
 ONK  C23  H16  single  0.970  0.020  1.090
 ONK  C23  H17  single  0.970  0.020  1.090
 ONK  C23  H18  single  0.970  0.020  1.090
 ONK  C18  H19  single  0.930  0.020  1.080
 ONK  C18  H20  single  0.930  0.020  1.080
 ONK  C12  H21  single  0.970  0.020  1.090
 ONK  C12  H22  single  0.970  0.020  1.090
 ONK  C13  H23  single  0.970  0.020  1.090
 ONK  C15  H24  single  0.970  0.020  1.090
 ONK  C15  H25  single  0.970  0.020  1.090
 ONK  C15  H26  single  0.970  0.020  1.090
 ONK  C14  H27  single  0.970  0.020  1.090
 ONK  C14  H28  single  0.970  0.020  1.090
 ONK  C14  H29  single  0.970  0.020  1.090
 ONK  N2   H30  single  0.860  0.020  1.020
 ONK  C2   H31  single  0.970  0.020  1.090
 ONK  C3   H32  single  0.970  0.020  1.090
 ONK  C26  H33  single  0.970  0.020  1.090
 ONK  C26  H34  single  0.970  0.020  1.090
 ONK  C26  H35  single  0.970  0.020  1.090
 ONK  C4   H36  single  0.970  0.020  1.090
 ONK  C4   H37  single  0.970  0.020  1.090
 ONK  C4   H38  single  0.970  0.020  1.090
 ONK  N1   H39  single  0.860  0.020  1.020
 ONK  C27  H40  single  0.970  0.020  1.090
 ONK  C27  H41  single  0.970  0.020  1.090
 ONK  C28  H42  single  0.970  0.020  1.090
 ONK  C28  H43  single  0.970  0.020  1.090
 ONK  C29  H44  single  0.970  0.020  1.090
 ONK  C29  H45  single  0.970  0.020  1.090
 ONK  C30  H46  single  0.970  0.020  1.090
 ONK  C30  H47  single  0.970  0.020  1.090
 ONK  C31  H48  single  0.970  0.020  1.090
 ONK  C31  H49  single  0.970  0.020  1.090
 ONK  C31  H50  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
 ONK  H41  C27  H40  105.50  3.000
 ONK  H41  C27  C28  110.22  3.000
 ONK  H40  C27  C28  109.63  3.000
 ONK  H41  C27  C1   109.60  3.000
 ONK  H40  C27  C1   107.26  3.000
 ONK  C28  C27  C1   114.22  3.000
 ONK  N1   C1   O1   122.92  3.000
 ONK  O1   C1   C27  122.95  3.000
 ONK  N1   C1   C27  114.12  3.000
 ONK  H43  C28  H42  106.38  3.000
 ONK  H43  C28  C29  109.40  3.000
 ONK  H42  C28  C29  109.45  3.000
 ONK  H43  C28  C27  109.80  3.000
 ONK  H42  C28  C27  109.90  3.000
 ONK  C29  C28  C27  111.76  3.000
 ONK  H45  C29  H44  105.91  3.000
 ONK  H45  C29  C30  109.34  3.000
 ONK  H44  C29  C30  109.29  3.000
 ONK  H45  C29  C28  109.55  3.000
 ONK  H44  C29  C28  109.33  3.000
 ONK  C30  C29  C28  113.18  3.000
 ONK  H47  C30  H46  106.02  3.000
 ONK  H47  C30  C31  109.62  3.000
 ONK  H46  C30  C31  109.61  3.000
 ONK  H47  C30  C29  109.25  3.000
 ONK  H46  C30  C29  109.33  3.000
 ONK  C31  C30  C29  112.79  3.000
 ONK  H50  C31  H49  107.64  3.000
 ONK  H50  C31  H48  107.64  3.000
 ONK  H49  C31  H48  107.43  3.000
 ONK  H50  C31  C30  111.60  3.000
 ONK  H49  C31  C30  111.17  3.000
 ONK  H48  C31  C30  111.16  3.000
 ONK  H39  N1   C2   117.09  3.000
 ONK  H39  N1   C1   118.73  3.000
 ONK  C2   N1   C1   124.03  3.000
 ONK  H31  C2   C3   107.39  3.000
 ONK  H31  C2   C5   109.33  3.000
 ONK  C3   C2   C5   112.33  3.000
 ONK  H31  C2   N1   107.60  3.000
 ONK  C5   C2   N1   107.75  3.000
 ONK  C3   C2   N1   112.31  3.000
 ONK  N2   C5   O3   123.83  3.000
 ONK  N2   C5   C2   114.72  3.000
 ONK  O3   C5   C2   121.45  3.000
 ONK  H32  C3   C26  108.05  3.000
 ONK  H32  C3   C4   107.75  3.000
 ONK  C26  C3   C4   110.75  3.000
 ONK  H32  C3   C2   104.44  3.000
 ONK  C26  C3   C2   113.34  3.000
 ONK  C4   C3   C2   112.08  3.000
 ONK  H38  C4   H37  107.90  3.000
 ONK  H38  C4   H36  107.37  3.000
 ONK  H37  C4   H36  107.11  3.000
 ONK  H38  C4   C3   112.22  3.000
 ONK  H37  C4   C3   112.04  3.000
 ONK  H36  C4   C3   109.96  3.000
 ONK  H35  C26  H34  107.24  3.000
 ONK  H35  C26  H33  108.13  3.000
 ONK  H34  C26  H33  107.39  3.000
 ONK  H35  C26  C3   112.18  3.000
 ONK  H34  C26  C3   109.84  3.000
 ONK  H33  C26  C3   111.83  3.000
 ONK  N3   C10  O2   124.69  3.000
 ONK  N3   C10  C6   114.58  3.000
 ONK  O2   C10  C6   120.69  3.000
 ONK  N5   C9   O7   122.25  3.000
 ONK  O7   C9   C8   120.85  3.000
 ONK  N5   C9   C8   116.90  3.000
 ONK  H30  N2   C6   116.51  3.000
 ONK  H30  N2   C5   118.99  3.000
 ONK  C6   N2   C5   124.47  3.000
 ONK  C25  N5   C24  114.51  3.000
 ONK  C24  N5   C9   120.57  3.000
 ONK  C25  N5   C9   124.25  3.000
 ONK  H6   C24  H5   107.96  3.000
 ONK  H6   C24  H4   108.76  3.000
 ONK  H5   C24  H4   108.69  3.000
 ONK  H6   C24  N5   109.90  3.000
 ONK  H5   C24  N5   110.79  3.000
 ONK  H4   C24  N5   110.67  3.000
 ONK  H3   C25  H2   107.29  3.000
 ONK  H3   C25  H1   108.01  3.000
 ONK  H2   C25  H1   108.41  3.000
 ONK  H3   C25  N5   109.18  3.000
 ONK  H2   C25  N5   112.23  3.000
 ONK  H1   C25  N5   111.55  3.000
 ONK  H11  C6   C7   109.26  3.000
 ONK  H11  C6   N2   107.74  3.000
 ONK  C7   C6   N2   111.93  3.000
 ONK  H11  C6   C10  110.38  3.000
 ONK  C7   C6   C10  109.33  3.000
 ONK  N2   C6   C10  108.19  3.000
 ONK  H10  C7   H9   106.95  3.000
 ONK  H10  C7   C6   109.11  3.000
 ONK  H9   C7   C6   108.52  3.000
 ONK  H10  C7   C8   110.65  3.000
 ONK  H9   C7   C8   110.06  3.000
 ONK  C6   C7   C8   111.43  3.000
 ONK  H12  N3   C11  116.80  3.000
 ONK  H12  N3   C10  117.63  3.000
 ONK  C11  N3   C10  125.04  3.000
 ONK  H13  C11  C12  110.26  3.000
 ONK  H13  C11  C16  108.46  3.000
 ONK  C12  C11  C16  111.87  3.000
 ONK  H13  C11  N3   106.70  3.000
 ONK  C16  C11  N3   108.76  3.000
 ONK  C12  C11  N3   110.62  3.000
 ONK  H14  C16  C17  108.41  3.000
 ONK  H14  C16  O6   110.63  3.000
 ONK  C17  C16  O6   107.21  3.000
 ONK  H14  C16  C11  107.56  3.000
 ONK  O6   C16  C11  110.94  3.000
 ONK  C17  C16  C11  112.07  3.000
 ONK  H15  O6   C16  108.03  3.000
 ONK  C18  C17  C23  122.56  3.000
 ONK  C18  C17  C16  120.24  3.000
 ONK  C23  C17  C16  117.21  3.000
 ONK  H18  C23  H17  106.80  3.000
 ONK  H18  C23  H16  107.35  3.000
 ONK  H17  C23  H16  108.21  3.000
 ONK  H18  C23  C17  111.20  3.000
 ONK  H17  C23  C17  111.69  3.000
 ONK  H16  C23  C17  111.36  3.000
 ONK  H20  C18  H19  116.68  3.000
 ONK  H20  C18  C17  121.62  3.000
 ONK  H19  C18  C17  121.70  3.000
 ONK  H22  C12  H21  105.77  3.000
 ONK  H22  C12  C13  108.78  3.000
 ONK  H21  C12  C13  109.41  3.000
 ONK  H22  C12  C11  108.53  3.000
 ONK  H21  C12  C11  108.64  3.000
 ONK  C13  C12  C11  115.28  3.000
 ONK  H23  C13  C14  108.20  3.000
 ONK  H23  C13  C15  107.75  3.000
 ONK  C14  C13  C15  110.43  3.000
 ONK  H23  C13  C12  108.52  3.000
 ONK  C14  C13  C12  112.20  3.000
 ONK  C15  C13  C12  109.62  3.000
 ONK  H26  C15  H25  107.68  3.000
 ONK  H26  C15  H24  107.67  3.000
 ONK  H25  C15  H24  107.55  3.000
 ONK  H26  C15  C13  111.60  3.000
 ONK  H25  C15  C13  111.23  3.000
 ONK  H24  C15  C13  110.93  3.000
 ONK  H29  C14  H28  107.50  3.000
 ONK  H29  C14  H27  107.91  3.000
 ONK  H28  C14  H27  107.15  3.000
 ONK  H29  C14  C13  110.94  3.000
 ONK  H28  C14  C13  110.62  3.000
 ONK  H27  C14  C13  112.51  3.000
 ONK  H8   C8   H7   105.89  3.000
 ONK  H8   C8   C7   109.71  3.000
 ONK  H7   C8   C7   109.77  3.000
 ONK  H8   C8   C9   109.44  3.000
 ONK  H7   C8   C9   109.16  3.000
 ONK  C7   C8   C9   112.66  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
 ONK  CONST_01  C2   N1   C1   C27   180.00   0.0  0
 ONK  CONST_02  C2   N1   C1   O1      0.00   0.0  0
 ONK  CONST_03  C6   N2   C5   C2    180.00   0.0  0
 ONK  CONST_04  C6   N2   C5   O3      0.00   0.0  0
 ONK  CONST_05  C25  N5   C9   C8      0.00   0.0  0
 ONK  CONST_06  C24  N5   C9   C8    180.00   0.0  0
 ONK  CONST_07  C25  N5   C9   O7    180.00   0.0  0
 ONK  CONST_08  C24  N5   C9   O7      0.00   0.0  0
 ONK  CONST_09  C11  N3   C10  C6    180.00   0.0  0
 ONK  CONST_10  C11  N3   C10  O2      0.00   0.0  0
 ONK  CONST_11  H39  N1   C1   C27     0.00   0.0  0
 ONK  CONST_12  H30  N2   C5   C2      0.00   0.0  0
 ONK  CONST_13  H12  N3   C10  C6      0.00   0.0  0
 ONK  Var_01    C30  C29  C28  C27  -179.15  30.0  1
 ONK  Var_02    C29  C28  C27  C1    178.41  30.0  3
 ONK  Var_03    C28  C27  C1   O1    -20.31  30.0  1
 ONK  Var_04    C31  C30  C29  C28   179.83  30.0  3
 ONK  Var_05    C6   C7   C8   C9   -179.59  30.0  3
 ONK  Var_06    C7   C8   C9   O7     -0.67  30.0  2
 ONK  Var_07    C15  C13  C12  C11   174.52  30.0  1
 ONK  Var_08    H19  C18  C17  C16   179.49   0.0  2
 ONK  Var_09    H48  C31  C30  C29   -59.71  30.0  3
 ONK  Var_10    H36  C4   C3   C2    168.51  30.0  3
 ONK  Var_11    H33  C26  C3   C2     67.40  30.0  3
 ONK  Var_12    H1   C25  N5   C9    -95.50  30.0  3
 ONK  Var_13    H4   C24  N5   C9    -10.97  30.0  3
 ONK  Var_14    H16  C23  C17  C16  -169.59  30.0  3
 ONK  Var_15    H24  C15  C13  C12    62.03  30.0  3
 ONK  Var_16    H27  C14  C13  C12    64.03  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
 ONK  chir_01  C2   N1  C3   C5   negativ
 ONK  chir_02  C6   N2  C7   C10  negativ
 ONK  chir_03  C11  N3  C12  C16  negativ
 ONK  chir_04  C16  O6  C11  C17  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
 ONK  plan-1  C27  0.020
 ONK  plan-1  C1   0.020
 ONK  plan-1  O1   0.020
 ONK  plan-1  N1   0.020
 ONK  plan-1  C2   0.020
 ONK  plan-1  H39  0.020
 ONK  plan-2  C16  0.020
 ONK  plan-2  C17  0.020
 ONK  plan-2  C23  0.020
 ONK  plan-2  C18  0.020
 ONK  plan-2  H19  0.020
 ONK  plan-2  H20  0.020
 ONK  plan-3  C2   0.020
 ONK  plan-3  C5   0.020
 ONK  plan-3  O3   0.020
 ONK  plan-3  N2   0.020
 ONK  plan-3  C6   0.020
 ONK  plan-3  H30  0.020
 ONK  plan-4  C10  0.020
 ONK  plan-4  C6   0.020
 ONK  plan-4  N3   0.020
 ONK  plan-4  C11  0.020
 ONK  plan-4  H12  0.020
 ONK  plan-4  O2   0.020
 ONK  plan-5  C9   0.020
 ONK  plan-5  O7   0.020
 ONK  plan-5  N5   0.020
 ONK  plan-5  C24  0.020
 ONK  plan-5  C25  0.020
 ONK  plan-5  C8   0.020

