# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 18:49:48 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: {1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c4cc(OC)c(C)c(OC)c4)cc1CC(O)=O
#
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
 ON7  ON7  '{1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}acetic acid'  ligand  73  38  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ON7
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
 ON7  O5   O  O     0  -0.467  -5.6097   0.2922   1.3124
 ON7  C28  C  C     0   0.515  -4.4595   0.6721   1.2567
 ON7  O4   O  O2    0  -0.464  -3.8481   1.2864   2.2668
 ON7  C29  C  CH3   0  -0.423  -4.6016   1.5056   3.4564
 ON7  C25  C  CR5   0  -0.188  -3.5989   0.5101   0.0982
 ON7  C24  C  CR5   0   0.064  -3.9589  -0.1221  -1.1291
 ON7  C30  C  CH2   0  -0.699  -5.2516  -0.7826  -1.4594
 ON7  C31  C  C     0   0.556  -6.4138   0.1771  -1.5000
 ON7  O7   O  O     0  -0.444  -6.3250   1.3625  -1.6947
 ON7  O6   O  OH1   0  -0.597  -7.5756  -0.4506  -1.3499
 ON7  C23  C  CR15  0  -0.076  -2.8606  -0.0424  -1.9375
 ON7  C26  C  CR15  0  -0.003  -2.2959   0.9466  -0.0357
 ON7  N1   N  NR5   0  -0.419  -1.8615   0.6073  -1.2653
 ON7  C13  C  CH2   0  -0.311  -0.5311   0.8971  -1.7707
 ON7  C8   C  CH1   0  -0.302   0.5914   0.0944  -1.0997
 ON7  C6   C  CH1   0  -0.032   0.7291  -1.3139  -1.6998
 ON7  O2   O  OH1   0  -0.646  -0.5058  -1.9767  -1.8694
 ON7  C3   C  CR6   0   0.176   1.6972  -2.1767  -0.9162
 ON7  C2   C  CR16  0  -0.486   1.4724  -2.4280   0.4320
 ON7  C5   C  CR16  0  -0.489   2.7824  -2.7530  -1.5565
 ON7  C7   C  CR6   0   0.395   3.6515  -3.5855  -0.8478
 ON7  O3   O  O2    0  -0.472   4.7299  -4.1643  -1.4130
 ON7  C11  C  CH3   0  -0.436   4.9806  -3.9508  -2.7869
 ON7  C9   C  CR6   0  -0.132   3.4421  -3.8622   0.5058
 ON7  C10  C  CH3   0  -0.708   4.3578  -4.7595   1.2882
 ON7  C1   C  CR6   0   0.393   2.3444  -3.2583   1.1313
 ON7  O1   O  O2    0  -0.467   2.2044  -3.5389   2.4419
 ON7  C4   C  CH3   0  -0.437   1.1286  -2.9632   3.1540
 ON7  C12  C  CH2   0  -0.445   1.9288   0.8433  -1.2212
 ON7  C14  C  CR15  0  -0.246   2.2522   1.7488  -0.0431
 ON7  C16  C  CH2   0  -0.477   3.6573   2.3732  -0.1192
 ON7  C18  C  CR56  0   0.094   3.5378   3.5874   0.7573
 ON7  C19  C  CR16  0  -0.331   4.5332   4.3528   1.3438
 ON7  C20  C  CR16  0  -0.261   4.1735   5.4565   2.1124
 ON7  C21  C  CR16  0  -0.262   2.8342   5.7873   2.2871
 ON7  C22  C  CR16  0  -0.331   1.8353   5.0192   1.6952
 ON7  C17  C  CR56  0   0.114   2.1953   3.9195   0.9332
 ON7  C15  C  CH2   0  -0.515   1.3228   2.9573   0.1773
 ON7  H1   H  HCH3  0   0.250  -3.9281   2.0029   4.1485
 ON7  H2   H  HCH3  0   0.236  -5.4646   2.1455   3.2728
 ON7  H3   H  HCH3  0   0.236  -4.9405   0.5680   3.8969
 ON7  H4   H  HCH2  0   0.299  -5.1869  -1.2471  -2.4493
 ON7  H5   H  HCH2  0   0.280  -5.4766  -1.5922  -0.7633
 ON7  H6   H  HOH1  0   0.477  -8.3040   0.1830  -1.4295
 ON7  H7   H  HCR5  0   0.283  -2.7107  -0.4030  -2.9420
 ON7  H8   H  HCR5  0   0.295  -1.6650   1.4827   0.6555
 ON7  H9   H  HCH2  0   0.277  -0.5335   0.7280  -2.8479
 ON7  H10  H  HCH2  0   0.279  -0.3560   1.9633  -1.6280
 ON7  H11  H  HCH1  0   0.249   0.3472   0.0032  -0.0336
 ON7  H12  H  HCH1  0   0.244   1.1244  -1.1955  -2.7146
 ON7  H13  H  HOH1  0   0.446  -0.9260  -2.0948  -1.0106
 ON7  H14  H  HCR6  0   0.265   0.6259  -1.9780   0.9345
 ON7  H15  H  HCR6  0   0.273   2.9435  -2.5408  -2.6053
 ON7  H16  H  HCH3  0   0.260   5.8792  -4.5140  -3.0268
 ON7  H17  H  HCH3  0   0.228   4.1620  -4.3132  -3.4138
 ON7  H18  H  HCH3  0   0.227   5.1559  -2.8957  -3.0125
 ON7  H19  H  HCH3  0   0.243   5.0008  -4.1874   1.9609
 ON7  H20  H  HCH3  0   0.241   3.7959  -5.4601   1.9055
 ON7  H21  H  HCH3  0   0.247   5.0040  -5.3425   0.6382
 ON7  H22  H  HCH3  0   0.226   1.1762  -1.8711   3.1545
 ON7  H23  H  HCH3  0   0.228   0.1588  -3.2729   2.7559
 ON7  H24  H  HCH3  0   0.261   1.2140  -3.3157   4.1790
 ON7  H25  H  HCH2  0   0.251   2.7423   0.1181  -1.3088
 ON7  H26  H  HCH2  0   0.235   1.9470   1.4207  -2.1530
 ON7  H27  H  HCR5  0   0.242   2.2169   1.1401   0.8685
 ON7  H28  H  HCH2  0   0.250   4.4394   1.6793   0.1937
 ON7  H29  H  HCH2  0   0.241   3.8891   2.6714  -1.1488
 ON7  H30  H  HCR6  0   0.245   5.5781   4.0969   1.2132
 ON7  H31  H  HCR6  0   0.250   4.9409   6.0602   2.5800
 ON7  H32  H  HCR6  0   0.250   2.5673   6.6467   2.8890
 ON7  H33  H  HCR6  0   0.244   0.7930   5.2805   1.8346
 ON7  H34  H  HCH2  0   0.244   1.0324   3.4047  -0.7810
 ON7  H35  H  HCH2  0   0.254   0.4010   2.7016   0.7038

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
 ON7  C4   O1   single    1.413  0.020  1.413
 ON7  C21  C20  aromatic  1.391  0.020  1.391
 ON7  C21  C22  aromatic  1.392  0.020  1.392
 ON7  O1   C1   single    1.348  0.020  1.348
 ON7  C10  C9   single    1.502  0.020  1.502
 ON7  C20  C19  aromatic  1.392  0.020  1.392
 ON7  C22  C17  aromatic  1.385  0.020  1.385
 ON7  C1   C9   aromatic  1.400  0.020  1.400
 ON7  C1   C2   aromatic  1.392  0.020  1.392
 ON7  C9   C7   aromatic  1.397  0.020  1.397
 ON7  C19  C18  aromatic  1.386  0.020  1.386
 ON7  C17  C18  aromatic  1.394  0.020  1.394
 ON7  C17  C15  single    1.503  0.020  1.503
 ON7  C2   C3   aromatic  1.390  0.020  1.390
 ON7  C18  C16  single    1.502  0.020  1.502
 ON7  C7   O3   single    1.348  0.020  1.348
 ON7  C7   C5   aromatic  1.397  0.020  1.397
 ON7  O3   C11  single    1.413  0.020  1.413
 ON7  C15  C14  single    1.540  0.020  1.540
 ON7  C3   C5   aromatic  1.386  0.020  1.386
 ON7  C3   C6   single    1.515  0.020  1.515
 ON7  C16  C14  single    1.539  0.020  1.539
 ON7  C14  C12  single    1.521  0.020  1.521
 ON7  C12  C8   single    1.538  0.020  1.538
 ON7  C6   C8   single    1.537  0.020  1.537
 ON7  C6   O2   single    1.412  0.020  1.412
 ON7  C29  O4   single    1.425  0.020  1.425
 ON7  O4   C28  single    1.331  0.020  1.331
 ON7  C8   C13  single    1.534  0.020  1.534
 ON7  C28  C25  single    1.452  0.020  1.452
 ON7  C28  O5   double    1.213  0.020  1.213
 ON7  C26  C25  aromatic  1.381  0.020  1.381
 ON7  C26  N1   aromatic  1.347  0.020  1.347
 ON7  C25  C24  aromatic  1.427  0.020  1.427
 ON7  N1   C13  single    1.452  0.020  1.452
 ON7  N1   C23  aromatic  1.368  0.020  1.368
 ON7  C24  C23  aromatic  1.366  0.020  1.366
 ON7  C24  C30  single    1.489  0.020  1.489
 ON7  C30  C31  single    1.508  0.020  1.508
 ON7  C31  O7   double    1.205  0.020  1.205
 ON7  C31  O6   single    1.329  0.020  1.329
 ON7  C29  H1   single    0.970  0.020  1.090
 ON7  C29  H2   single    0.970  0.020  1.090
 ON7  C29  H3   single    0.970  0.020  1.090
 ON7  C30  H4   single    0.970  0.020  1.090
 ON7  C30  H5   single    0.970  0.020  1.090
 ON7  O6   H6   single    0.850  0.020  0.980
 ON7  C23  H7   single    0.930  0.020  1.080
 ON7  C26  H8   single    0.930  0.020  1.080
 ON7  C13  H9   single    0.970  0.020  1.090
 ON7  C13  H10  single    0.970  0.020  1.090
 ON7  C8   H11  single    0.970  0.020  1.090
 ON7  C6   H12  single    0.970  0.020  1.090
 ON7  O2   H13  single    0.850  0.020  0.980
 ON7  C2   H14  single    0.930  0.020  1.080
 ON7  C5   H15  single    0.930  0.020  1.080
 ON7  C11  H16  single    0.970  0.020  1.090
 ON7  C11  H17  single    0.970  0.020  1.090
 ON7  C11  H18  single    0.970  0.020  1.090
 ON7  C10  H19  single    0.970  0.020  1.090
 ON7  C10  H20  single    0.970  0.020  1.090
 ON7  C10  H21  single    0.970  0.020  1.090
 ON7  C4   H22  single    0.970  0.020  1.090
 ON7  C4   H23  single    0.970  0.020  1.090
 ON7  C4   H24  single    0.970  0.020  1.090
 ON7  C12  H25  single    0.970  0.020  1.090
 ON7  C12  H26  single    0.970  0.020  1.090
 ON7  C14  H27  single    0.970  0.020  1.090
 ON7  C16  H28  single    0.970  0.020  1.090
 ON7  C16  H29  single    0.970  0.020  1.090
 ON7  C19  H30  single    0.930  0.020  1.080
 ON7  C20  H31  single    0.930  0.020  1.080
 ON7  C21  H32  single    0.930  0.020  1.080
 ON7  C22  H33  single    0.930  0.020  1.080
 ON7  C15  H34  single    0.970  0.020  1.090
 ON7  C15  H35  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
 ON7  C25  C28  O4   112.62  3.000
 ON7  C25  C28  O5   124.32  3.000
 ON7  O4   C28  O5   123.05  3.000
 ON7  C29  O4   C28  117.49  3.000
 ON7  H3   C29  H2   109.09  3.000
 ON7  H3   C29  H1   109.22  3.000
 ON7  H2   C29  H1   109.24  3.000
 ON7  H3   C29  O4   111.68  3.000
 ON7  H2   C29  O4   111.61  3.000
 ON7  H1   C29  O4   105.93  3.000
 ON7  C26  C25  C24  107.14  3.000
 ON7  C24  C25  C28  125.88  3.000
 ON7  C26  C25  C28  126.97  3.000
 ON7  C23  C24  C30  126.35  3.000
 ON7  C30  C24  C25  127.34  3.000
 ON7  C23  C24  C25  106.28  3.000
 ON7  H5   C30  H4   105.90  3.000
 ON7  H5   C30  C31  109.29  3.000
 ON7  H4   C30  C31  106.93  3.000
 ON7  H5   C30  C24  111.52  3.000
 ON7  H4   C30  C24  109.71  3.000
 ON7  C31  C30  C24  113.14  3.000
 ON7  O6   C31  O7   123.20  3.000
 ON7  O6   C31  C30  111.73  3.000
 ON7  O7   C31  C30  125.02  3.000
 ON7  H6   O6   C31  109.82  3.000
 ON7  H7   C23  N1   121.01  3.000
 ON7  H7   C23  C24  130.08  3.000
 ON7  N1   C23  C24  108.90  3.000
 ON7  H8   C26  N1   121.42  3.000
 ON7  H8   C26  C25  130.32  3.000
 ON7  N1   C26  C25  108.25  3.000
 ON7  C13  N1   C26  124.23  3.000
 ON7  C13  N1   C23  126.34  3.000
 ON7  C26  N1   C23  109.42  3.000
 ON7  H10  C13  H9   106.34  3.000
 ON7  H10  C13  C8   109.70  3.000
 ON7  H9   C13  C8   110.64  3.000
 ON7  H10  C13  N1   107.27  3.000
 ON7  H9   C13  N1   108.10  3.000
 ON7  C8   C13  N1   114.43  3.000
 ON7  H11  C8   C12  108.11  3.000
 ON7  H11  C8   C6   108.85  3.000
 ON7  C12  C8   C6   109.73  3.000
 ON7  H11  C8   C13  107.78  3.000
 ON7  C6   C8   C13  111.97  3.000
 ON7  C12  C8   C13  110.29  3.000
 ON7  H12  C6   C3   108.06  3.000
 ON7  H12  C6   O2   104.78  3.000
 ON7  C3   C6   O2   110.71  3.000
 ON7  H12  C6   C8   107.15  3.000
 ON7  O2   C6   C8   113.50  3.000
 ON7  C3   C6   C8   112.15  3.000
 ON7  H13  O2   C6   109.39  3.000
 ON7  C5   C3   C2   119.99  3.000
 ON7  C5   C3   C6   119.89  3.000
 ON7  C2   C3   C6   120.09  3.000
 ON7  H14  C2   C1   120.31  3.000
 ON7  H14  C2   C3   120.11  3.000
 ON7  C1   C2   C3   119.58  3.000
 ON7  H15  C5   C7   121.07  3.000
 ON7  H15  C5   C3   118.87  3.000
 ON7  C7   C5   C3   120.06  3.000
 ON7  C9   C7   O3   116.16  3.000
 ON7  O3   C7   C5   122.75  3.000
 ON7  C9   C7   C5   121.09  3.000
 ON7  C11  O3   C7   118.99  3.000
 ON7  H18  C11  H17  108.78  3.000
 ON7  H18  C11  H16  108.77  3.000
 ON7  H17  C11  H16  108.70  3.000
 ON7  H18  C11  O3   112.03  3.000
 ON7  H17  C11  O3   112.01  3.000
 ON7  H16  C11  O3   106.43  3.000
 ON7  C1   C9   C10  120.19  3.000
 ON7  C1   C9   C7   117.69  3.000
 ON7  C10  C9   C7   122.12  3.000
 ON7  H21  C10  H20  107.50  3.000
 ON7  H21  C10  H19  107.42  3.000
 ON7  H20  C10  H19  106.94  3.000
 ON7  H21  C10  C9   111.81  3.000
 ON7  H20  C10  C9   111.40  3.000
 ON7  H19  C10  C9   111.52  3.000
 ON7  O1   C1   C9   115.22  3.000
 ON7  C9   C1   C2   121.59  3.000
 ON7  O1   C1   C2   123.20  3.000
 ON7  C4   O1   C1   118.98  3.000
 ON7  H24  C4   H23  108.74  3.000
 ON7  H24  C4   H22  108.66  3.000
 ON7  H23  C4   H22  108.77  3.000
 ON7  H24  C4   O1   106.46  3.000
 ON7  H23  C4   O1   112.12  3.000
 ON7  H22  C4   O1   111.97  3.000
 ON7  H26  C12  H25  105.60  3.000
 ON7  H26  C12  C14  109.96  3.000
 ON7  H25  C12  C14  107.38  3.000
 ON7  H26  C12  C8   109.77  3.000
 ON7  H25  C12  C8   109.29  3.000
 ON7  C14  C12  C8   114.45  3.000
 ON7  H27  C14  C15  107.28  3.000
 ON7  H27  C14  C16  107.19  3.000
 ON7  C15  C14  C16  103.86  3.000
 ON7  H27  C14  C12  107.85  3.000
 ON7  C16  C14  C12  113.42  3.000
 ON7  C15  C14  C12  116.72  3.000
 ON7  H29  C16  H28  106.89  3.000
 ON7  H29  C16  C18  110.17  3.000
 ON7  H28  C16  C18  113.80  3.000
 ON7  H29  C16  C14  110.46  3.000
 ON7  H28  C16  C14  112.46  3.000
 ON7  C18  C16  C14  103.08  3.000
 ON7  C17  C18  C19  120.45  3.000
 ON7  C17  C18  C16  110.05  3.000
 ON7  C19  C18  C16  129.50  3.000
 ON7  H30  C19  C20  120.19  3.000
 ON7  H30  C19  C18  120.74  3.000
 ON7  C20  C19  C18  119.07  3.000
 ON7  H31  C20  C21  119.72  3.000
 ON7  H31  C20  C19  119.83  3.000
 ON7  C21  C20  C19  120.45  3.000
 ON7  H32  C21  C22  119.83  3.000
 ON7  H32  C21  C20  119.75  3.000
 ON7  C22  C21  C20  120.43  3.000
 ON7  H33  C22  C17  120.81  3.000
 ON7  H33  C22  C21  120.16  3.000
 ON7  C17  C22  C21  119.03  3.000
 ON7  C15  C17  C22  129.34  3.000
 ON7  C15  C17  C18  110.07  3.000
 ON7  C22  C17  C18  120.58  3.000
 ON7  H35  C15  H34  107.06  3.000
 ON7  H35  C15  C17  113.42  3.000
 ON7  H34  C15  C17  109.39  3.000
 ON7  H35  C15  C14  113.24  3.000
 ON7  H34  C15  C14  110.78  3.000
 ON7  C17  C15  C14  102.94  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
 ON7  CONST_01  C23  N1   C26  C25     0.00   0.0  0
 ON7  CONST_02  N1   C23  C24  C25     0.00   0.0  0
 ON7  CONST_03  N1   C26  C25  C24     0.00   0.0  0
 ON7  CONST_04  C26  N1   C23  C24     0.00   0.0  0
 ON7  CONST_05  C26  C25  C24  C23     0.00   0.0  0
 ON7  CONST_06  C9   C1   C2   C3      0.00   0.0  0
 ON7  CONST_07  C9   C7   C5   C3      0.00   0.0  0
 ON7  CONST_08  C7   C9   C1   C2      0.00   0.0  0
 ON7  CONST_09  C7   C5   C3   C2      0.00   0.0  0
 ON7  CONST_10  C1   C9   C7   C5      0.00   0.0  0
 ON7  CONST_11  C1   C2   C3   C5      0.00   0.0  0
 ON7  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 ON7  CONST_13  C21  C22  C17  C18     0.00   0.0  0
 ON7  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 ON7  CONST_15  C22  C17  C18  C19     0.00   0.0  0
 ON7  CONST_16  C17  C22  C21  C20     0.00   0.0  0
 ON7  CONST_17  C17  C18  C19  C20     0.00   0.0  0
 ON7  CONST_18  N1   C26  C25  C28   180.00   0.0  0
 ON7  CONST_19  C23  C24  C25  C28   180.00   0.0  0
 ON7  CONST_20  C13  N1   C26  C25   180.00   0.0  0
 ON7  CONST_21  C13  N1   C23  C24   180.00   0.0  0
 ON7  CONST_22  C26  C25  C24  C30   180.00   0.0  0
 ON7  CONST_23  N1   C23  C24  C30   180.00   0.0  0
 ON7  CONST_24  C1   C2   C3   C6    180.00   0.0  0
 ON7  CONST_25  C7   C5   C3   C6    180.00   0.0  0
 ON7  CONST_26  O1   C1   C2   C3    180.00   0.0  0
 ON7  CONST_27  O3   C7   C5   C3    180.00   0.0  0
 ON7  CONST_28  C10  C9   C1   C2    180.00   0.0  0
 ON7  CONST_29  C10  C9   C7   C5    180.00   0.0  0
 ON7  CONST_30  O1   C1   C9   C7    180.00   0.0  0
 ON7  CONST_31  C1   C9   C7   O3    180.00   0.0  0
 ON7  CONST_32  H7   C23  C24  C25   180.00   0.0  0
 ON7  CONST_33  H8   C26  C25  C24   180.00   0.0  0
 ON7  CONST_34  H15  C5   C3   C2    180.00   0.0  0
 ON7  CONST_35  H14  C2   C3   C5    180.00   0.0  0
 ON7  CONST_36  H30  C19  C18  C16     0.00   0.0  0
 ON7  CONST_37  H31  C20  C19  C18   180.00   0.0  0
 ON7  CONST_38  H33  C22  C17  C18   180.00   0.0  0
 ON7  CONST_39  H32  C21  C20  C19   180.00   0.0  0
 ON7  CONST_40  H6   O6   C31  C30   180.00   0.0  0
 ON7  Var_01    C22  C17  C15  C14  -161.84  30.0  1
 ON7  Var_02    C19  C18  C16  C14   161.98  30.0  1
 ON7  Var_03    C26  C25  C28  O5    178.42  30.0  2
 ON7  Var_04    C31  C30  C24  C25    65.54  30.0  2
 ON7  Var_05    C8   C13  N1   C23  -110.39  30.0  2
 ON7  Var_06    C9   C7   O3   C11   178.50  30.0  3
 ON7  Var_07    H19  C10  C9   C7    105.42  30.0  2
 ON7  Var_08    C25  C28  O4   C29   179.70  30.0  3
 ON7  Var_09    O7   C31  C30  C24    23.57  30.0  3
 ON7  Var_10    H16  C11  O3   C7   -179.29  30.0  3
 ON7  Var_11    H22  C4   O1   C1    -60.99  30.0  3
 ON7  Var_12    H1   C29  O4   C28   179.48  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
 ON7  chir_01  C8   C12  C6   C13  positiv
 ON7  chir_02  C6   O2   C8   C3   negativ
 ON7  chir_03  C14  C15  C16  C12  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
 ON7  plan-1  C28  0.020
 ON7  plan-1  C25  0.020
 ON7  plan-1  C24  0.020
 ON7  plan-1  C30  0.020
 ON7  plan-1  C23  0.020
 ON7  plan-1  C26  0.020
 ON7  plan-1  N1   0.020
 ON7  plan-1  C13  0.020
 ON7  plan-1  H7   0.020
 ON7  plan-1  H8   0.020
 ON7  plan-2  C6   0.020
 ON7  plan-2  C3   0.020
 ON7  plan-2  C2   0.020
 ON7  plan-2  C5   0.020
 ON7  plan-2  C7   0.020
 ON7  plan-2  O3   0.020
 ON7  plan-2  C9   0.020
 ON7  plan-2  C10  0.020
 ON7  plan-2  C1   0.020
 ON7  plan-2  O1   0.020
 ON7  plan-2  H14  0.020
 ON7  plan-2  H15  0.020
 ON7  plan-3  C16  0.020
 ON7  plan-3  C18  0.020
 ON7  plan-3  C19  0.020
 ON7  plan-3  C20  0.020
 ON7  plan-3  C21  0.020
 ON7  plan-3  C22  0.020
 ON7  plan-3  C17  0.020
 ON7  plan-3  C15  0.020
 ON7  plan-3  H30  0.020
 ON7  plan-3  H31  0.020
 ON7  plan-3  H32  0.020
 ON7  plan-3  H33  0.020
 ON7  plan-4  C30  0.020
 ON7  plan-4  C31  0.020
 ON7  plan-4  O7   0.020
 ON7  plan-4  O6   0.020
 ON7  plan-4  H6   0.020
 ON7  plan-5  O5   0.020
 ON7  plan-5  C28  0.020
 ON7  plan-5  O4   0.020
 ON7  plan-5  C25  0.020

