# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:11:22 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: 3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic 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)=O)c(OC)c4)cc1CCC(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
 ON9  ON9  '3-{1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1H-pyrrol-3-yl}propanoic acid'  ligand  77  41  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ON9
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
 ON9  C30  C  CH3    0  -0.771  -6.3769  -0.0307  -1.3754
 ON9  C31  C  CH3    0  -0.442  -5.2103   1.0050   2.4551
 ON9  C28  C  CH3    0  -0.440  -2.1740   1.6989  -3.9875
 ON9  C27  C  CH3    0  -0.422   5.4214   4.3924  -0.6989
 ON9  C29  C  C      0   0.382  -5.5948   1.2286  -1.6481
 ON9  C24  C  CH2    0  -0.579   6.4039  -1.2824   0.2993
 ON9  C25  C  C      0   0.410   7.4724  -2.1807  -0.3467
 ON9  C21  C  CR5    0   0.056   4.1074  -0.2669   0.2167
 ON9  C1   C  CR6    0  -0.283  -4.2454   1.3572  -1.0216
 ON9  O6   O  O      0  -0.389  -6.0280   2.0885  -2.3821
 ON9  C2   C  CR6    0   0.425  -3.1052   1.5404  -1.8086
 ON9  C20  C  CR5    0  -0.213   4.0591   1.1622   0.2845
 ON9  C22  C  CR15   0  -0.100   3.0705  -0.7089   0.9923
 ON9  C3   C  CR16   0  -0.488  -1.8461   1.6063  -1.2106
 ON9  O3   O  O2     0  -0.468   4.6356   3.3721  -0.0920
 ON9  C6   C  CH1    0  -0.026  -0.3517   1.5317   0.8036
 ON9  O2   O  O      0  -0.464   5.8596   1.8085  -1.1157
 ON9  C5   C  CR16   0  -0.475  -2.8563   1.3698   0.9659
 ON9  C8   C  CH2    0  -0.420  -0.2548  -0.9827   0.7346
 ON9  C7   C  CH1    0  -0.318  -0.1024   0.2536   1.6214
 ON9  C11  C  CR6    0   0.114  -2.6844  -2.8820   1.2704
 ON9  C4   C  CR6    0   0.188  -1.7276   1.5098   0.1667
 ON9  O1   O  OC    -1  -0.633   8.5207  -2.3407   0.3147
 ON9  C9   C  CH1    0  -0.299  -0.3766  -2.3233   1.4610
 ON9  C13  C  CH2    0  -0.478  -0.5431  -3.4515   0.4217
 ON9  C10  C  CH2    0  -0.483  -1.6791  -2.4109   2.2833
 ON9  C12  C  CR6    0   0.099  -2.0307  -3.4855   0.1982
 ON9  C17  C  CR16   0  -0.326  -4.0653  -2.7831   1.2892
 ON9  O4   O  OH1    0  -0.657  -0.1500   2.7099   1.5540
 ON9  C16  C  CR16   0  -0.255  -4.7947  -3.2994   0.2217
 ON9  C15  C  CR16   0  -0.263  -4.1435  -3.9040  -0.8472
 ON9  C14  C  CR16   0  -0.334  -2.7542  -4.0009  -0.8645
 ON9  C18  C  CH2    0  -0.320   1.2332   0.2977   2.3714
 ON9  C19  C  CR15   0   0.001   2.9909   1.5029   1.0964
 ON9  C    C  CR6    0   0.446  -4.1074   1.2841   0.3681
 ON9  N    N  NR5    0  -0.406   2.4035   0.3688   1.5187
 ON9  O    O  O      0  -0.608   7.2239  -2.6760  -1.4636
 ON9  H1   H  HCH3   0   0.257  -5.8142  -0.7705  -0.8118
 ON9  H2   H  HCH3   0   0.269  -7.2901   0.2072  -0.8280
 ON9  H3   H  HCH3   0   0.266  -6.6772  -0.4683  -2.3289
 ON9  H4   H  HCH3   0   0.235  -4.7929   1.8906   2.9402
 ON9  H5   H  HCH3   0   0.265  -6.2382   0.8770   2.7838
 ON9  H6   H  HCH3   0   0.227  -4.6325   0.1283   2.7590
 ON9  H7   H  HCH3   0   0.232  -1.4937   0.8520  -3.8722
 ON9  H8   H  HCH3   0   0.264  -2.5616   1.7042  -5.0029
 ON9  H9   H  HCH3   0   0.233  -1.6191   2.6246  -3.8179
 ON9  H10  H  HCH3   0   0.248   5.0300   5.3340  -0.3242
 ON9  H11  H  HCH3   0   0.234   6.4738   4.3085  -0.4278
 ON9  H12  H  HCH3   0   0.233   5.3328   4.3754  -1.7855
 ON9  H13  H  HCH2   0   0.222   5.3096  -0.7577  -1.4779
 ON9  H14  H  HCH2   0   0.219   4.6556  -2.1316  -0.6202
 ON9  H15  H  HCH2   0   0.229   6.8415  -0.2927   0.4633
 ON9  H16  H  HCH2   0   0.219   6.1884  -1.6682   1.3014
 ON9  H17  H  HCR5   0   0.281   2.7613  -1.7169   1.2233
 ON9  H18  H  HCR6   0   0.279  -0.9498   1.7042  -1.8082
 ON9  H19  H  HCH1   0   0.250   0.3876   1.5747  -0.0029
 ON9  H20  H  HCR6   0   0.273  -2.7536   1.2945   2.0403
 ON9  H21  H  HCH2   0   0.261  -1.1409  -0.8645   0.1047
 ON9  H22  H  HCH2   0   0.241   0.5873  -1.0280   0.0365
 ON9  H23  H  HCH1   0   0.245  -0.8583   0.2177   2.4167
 ON9  H25  H  HCH1   0   0.237   0.4999  -2.4982   2.0902
 ON9  H26  H  HCH2   0   0.245   0.0301  -3.2735  -0.4907
 ON9  H27  H  HCH2   0   0.254  -0.2019  -4.4083   0.8309
 ON9  H28  H  HCH2   0   0.241  -1.9631  -1.4729   2.7630
 ON9  H29  H  HCH2   0   0.255  -1.5747  -3.1510   3.0836
 ON9  H30  H  HCR6   0   0.237  -4.5745  -2.3067   2.1188
 ON9  H31  H  HOH1   0   0.448  -0.7338   2.7045   2.3207
 ON9  H32  H  HCR6   0   0.249  -5.8751  -3.2257   0.2214
 ON9  H33  H  HCR6   0   0.247  -4.7195  -4.2969  -1.6756
 ON9  H34  H  HCR6   0   0.243  -2.2517  -4.4648  -1.7049
 ON9  H35  H  HCH2   0   0.276   1.2582   1.1542   3.0425
 ON9  H36  H  HCH2   0   0.275   1.3305  -0.5887   2.9980
 ON9  H37  H  HCR5   0   0.286   2.6137   2.4673   1.3955
 ON9  O5   O  O2     0  -0.462  -3.2985   1.5924  -3.1344
 ON9  O7   O  O2     0  -0.468  -5.2562   1.1467   1.0489
 ON9  C26  C  C      0   0.505   4.9440   2.1051  -0.3798
 ON9  C23  C  CH2    0  -0.510   5.0997  -1.1433  -0.4803

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
 ON9  C30  C29  single    1.507  0.020  1.507
 ON9  C28  O5   single    1.416  0.020  1.416
 ON9  C15  C16  aromatic  1.390  0.020  1.390
 ON9  C15  C14  aromatic  1.393  0.020  1.393
 ON9  O5   C2   single    1.341  0.020  1.341
 ON9  C16  C17  aromatic  1.392  0.020  1.392
 ON9  O6   C29  double    1.211  0.020  1.211
 ON9  C29  C1   single    1.493  0.020  1.493
 ON9  C14  C12  aromatic  1.385  0.020  1.385
 ON9  C2   C1   aromatic  1.397  0.020  1.397
 ON9  C2   C3   aromatic  1.395  0.020  1.395
 ON9  C17  C11  aromatic  1.385  0.020  1.385
 ON9  C1   C    aromatic  1.398  0.020  1.398
 ON9  C12  C11  aromatic  1.393  0.020  1.393
 ON9  C12  C13  single    1.505  0.020  1.505
 ON9  C3   C4   aromatic  1.386  0.020  1.386
 ON9  C11  C10  single    1.503  0.020  1.503
 ON9  C    O7   single    1.342  0.020  1.342
 ON9  C    C5   aromatic  1.389  0.020  1.389
 ON9  O7   C31  single    1.414  0.020  1.414
 ON9  C13  C9   single    1.543  0.020  1.543
 ON9  C4   C5   aromatic  1.390  0.020  1.390
 ON9  C4   C6   single    1.516  0.020  1.516
 ON9  C10  C9   single    1.543  0.020  1.543
 ON9  C27  O3   single    1.424  0.020  1.424
 ON9  C9   C8   single    1.530  0.020  1.530
 ON9  C8   C7   single    1.529  0.020  1.529
 ON9  C6   C7   single    1.538  0.020  1.538
 ON9  C6   O4   single    1.411  0.020  1.411
 ON9  O3   C26  single    1.335  0.020  1.335
 ON9  C7   C18  single    1.532  0.020  1.532
 ON9  C26  C20  single    1.454  0.020  1.454
 ON9  C26  O2   double    1.212  0.020  1.212
 ON9  C19  C20  aromatic  1.384  0.020  1.384
 ON9  C19  N    aromatic  1.345  0.020  1.345
 ON9  C20  C21  aromatic  1.432  0.020  1.432
 ON9  N    C18  single    1.450  0.020  1.450
 ON9  N    C22  aromatic  1.372  0.020  1.372
 ON9  C21  C22  aromatic  1.368  0.020  1.368
 ON9  C21  C23  single    1.496  0.020  1.496
 ON9  C23  C24  single    1.526  0.020  1.526
 ON9  C24  C25  single    1.538  0.020  1.538
 ON9  C25  O    deloc     1.247  0.020  1.247
 ON9  C25  O1   deloc     1.250  0.020  1.250
 ON9  C30  H1   single    0.970  0.020  1.090
 ON9  C30  H2   single    0.970  0.020  1.090
 ON9  C30  H3   single    0.970  0.020  1.090
 ON9  C31  H4   single    0.970  0.020  1.090
 ON9  C31  H5   single    0.970  0.020  1.090
 ON9  C31  H6   single    0.970  0.020  1.090
 ON9  C28  H7   single    0.970  0.020  1.090
 ON9  C28  H8   single    0.970  0.020  1.090
 ON9  C28  H9   single    0.970  0.020  1.090
 ON9  C27  H10  single    0.970  0.020  1.090
 ON9  C27  H11  single    0.970  0.020  1.090
 ON9  C27  H12  single    0.970  0.020  1.090
 ON9  C23  H13  single    0.970  0.020  1.090
 ON9  C23  H14  single    0.970  0.020  1.090
 ON9  C24  H15  single    0.970  0.020  1.090
 ON9  C24  H16  single    0.970  0.020  1.090
 ON9  C22  H17  single    0.930  0.020  1.080
 ON9  C3   H18  single    0.930  0.020  1.080
 ON9  C6   H19  single    0.970  0.020  1.090
 ON9  C5   H20  single    0.930  0.020  1.080
 ON9  C8   H21  single    0.970  0.020  1.090
 ON9  C8   H22  single    0.970  0.020  1.090
 ON9  C7   H23  single    0.970  0.020  1.090
 ON9  C9   H25  single    0.970  0.020  1.090
 ON9  C13  H26  single    0.970  0.020  1.090
 ON9  C13  H27  single    0.970  0.020  1.090
 ON9  C10  H28  single    0.970  0.020  1.090
 ON9  C10  H29  single    0.970  0.020  1.090
 ON9  C17  H30  single    0.930  0.020  1.080
 ON9  O4   H31  single    0.850  0.020  0.980
 ON9  C16  H32  single    0.930  0.020  1.080
 ON9  C15  H33  single    0.930  0.020  1.080
 ON9  C14  H34  single    0.930  0.020  1.080
 ON9  C18  H35  single    0.970  0.020  1.090
 ON9  C18  H36  single    0.970  0.020  1.090
 ON9  C19  H37  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
 ON9  H3   C30  H2   107.19  3.000
 ON9  H3   C30  H1   108.82  3.000
 ON9  H2   C30  H1   108.76  3.000
 ON9  H3   C30  C29  108.65  3.000
 ON9  H2   C30  C29  110.05  3.000
 ON9  H1   C30  C29  113.19  3.000
 ON9  H6   C31  H5   108.75  3.000
 ON9  H6   C31  H4   108.95  3.000
 ON9  H5   C31  H4   108.82  3.000
 ON9  H6   C31  O7   111.96  3.000
 ON9  H5   C31  O7   106.37  3.000
 ON9  H4   C31  O7   111.88  3.000
 ON9  H9   C28  H8   108.79  3.000
 ON9  H9   C28  H7   108.91  3.000
 ON9  H8   C28  H7   108.94  3.000
 ON9  H9   C28  O5   111.94  3.000
 ON9  H8   C28  O5   106.27  3.000
 ON9  H7   C28  O5   111.88  3.000
 ON9  H12  C27  H11  108.98  3.000
 ON9  H12  C27  H10  109.15  3.000
 ON9  H11  C27  H10  109.19  3.000
 ON9  H12  C27  O3   111.64  3.000
 ON9  H11  C27  O3   111.82  3.000
 ON9  H10  C27  O3   105.97  3.000
 ON9  O6   C29  C1   121.10  3.000
 ON9  C1   C29  C30  117.70  3.000
 ON9  O6   C29  C30  121.16  3.000
 ON9  H16  C24  H15  105.07  3.000
 ON9  H16  C24  C25  108.38  3.000
 ON9  H15  C24  C25  108.25  3.000
 ON9  H16  C24  C23  109.36  3.000
 ON9  H15  C24  C23  109.63  3.000
 ON9  C25  C24  C23  115.62  3.000
 ON9  O    C25  O1   126.18  3.000
 ON9  O1   C25  C24  115.80  3.000
 ON9  O    C25  C24  118.02  3.000
 ON9  C22  C21  C20  105.67  3.000
 ON9  C22  C21  C23  125.27  3.000
 ON9  C20  C21  C23  129.00  3.000
 ON9  C    C1   C2   119.08  3.000
 ON9  C    C1   C29  120.11  3.000
 ON9  C2   C1   C29  120.82  3.000
 ON9  C3   C2   O5   123.50  3.000
 ON9  C3   C2   C1   120.07  3.000
 ON9  O5   C2   C1   116.38  3.000
 ON9  C19  C20  C21  107.43  3.000
 ON9  C21  C20  C26  127.25  3.000
 ON9  C19  C20  C26  125.32  3.000
 ON9  H17  C22  N    120.80  3.000
 ON9  H17  C22  C21  129.80  3.000
 ON9  N    C22  C21  109.39  3.000
 ON9  H18  C3   C4   118.98  3.000
 ON9  H18  C3   C2   121.01  3.000
 ON9  C4   C3   C2   119.99  3.000
 ON9  C26  O3   C27  117.43  3.000
 ON9  H19  C6   O4   105.21  3.000
 ON9  H19  C6   C4   107.69  3.000
 ON9  O4   C6   C4   111.41  3.000
 ON9  H19  C6   C7   108.35  3.000
 ON9  O4   C6   C7   112.83  3.000
 ON9  C4   C6   C7   111.01  3.000
 ON9  H20  C5   C    120.56  3.000
 ON9  H20  C5   C4   120.05  3.000
 ON9  C    C5   C4   119.35  3.000
 ON9  H22  C8   H21  105.10  3.000
 ON9  H22  C8   C9   109.14  3.000
 ON9  H21  C8   C9   107.68  3.000
 ON9  H22  C8   C7   109.06  3.000
 ON9  H21  C8   C7   109.11  3.000
 ON9  C9   C8   C7   116.18  3.000
 ON9  H23  C7   C18  104.27  3.000
 ON9  H23  C7   C8   108.97  3.000
 ON9  C18  C7   C8   113.20  3.000
 ON9  H23  C7   C6   107.51  3.000
 ON9  C18  C7   C6   112.20  3.000
 ON9  C8   C7   C6   110.33  3.000
 ON9  C17  C11  C12  120.62  3.000
 ON9  C12  C11  C10  109.91  3.000
 ON9  C17  C11  C10  129.47  3.000
 ON9  C5   C4   C6   119.79  3.000
 ON9  C6   C4   C3   119.61  3.000
 ON9  C5   C4   C3   120.59  3.000
 ON9  H25  C9   C10  111.17  3.000
 ON9  H25  C9   C13  110.93  3.000
 ON9  C10  C9   C13  103.08  3.000
 ON9  H25  C9   C8   110.47  3.000
 ON9  C10  C9   C8   111.72  3.000
 ON9  C13  C9   C8   109.24  3.000
 ON9  H27  C13  H26  106.92  3.000
 ON9  H27  C13  C12  110.11  3.000
 ON9  H26  C13  C12  113.49  3.000
 ON9  H27  C13  C9   110.71  3.000
 ON9  H26  C13  C9   112.76  3.000
 ON9  C12  C13  C9   102.90  3.000
 ON9  H29  C10  H28  106.53  3.000
 ON9  H29  C10  C9   110.33  3.000
 ON9  H28  C10  C9   113.91  3.000
 ON9  H29  C10  C11  110.15  3.000
 ON9  H28  C10  C11  113.06  3.000
 ON9  C9   C10  C11  102.90  3.000
 ON9  C14  C12  C13  129.70  3.000
 ON9  C13  C12  C11  109.87  3.000
 ON9  C14  C12  C11  120.43  3.000
 ON9  H30  C17  C16  120.25  3.000
 ON9  H30  C17  C11  120.69  3.000
 ON9  C16  C17  C11  119.06  3.000
 ON9  H31  O4   C6   109.37  3.000
 ON9  H32  C16  C15  119.79  3.000
 ON9  H32  C16  C17  119.85  3.000
 ON9  C15  C16  C17  120.36  3.000
 ON9  H33  C15  C14  119.73  3.000
 ON9  H33  C15  C16  119.80  3.000
 ON9  C14  C15  C16  120.47  3.000
 ON9  H34  C14  C15  120.14  3.000
 ON9  H34  C14  C12  120.80  3.000
 ON9  C15  C14  C12  119.06  3.000
 ON9  H36  C18  H35  106.47  3.000
 ON9  H36  C18  N    107.82  3.000
 ON9  H35  C18  N    107.79  3.000
 ON9  H36  C18  C7   109.62  3.000
 ON9  H35  C18  C7   110.15  3.000
 ON9  N    C18  C7   114.65  3.000
 ON9  H37  C19  N    120.96  3.000
 ON9  H37  C19  C20  130.76  3.000
 ON9  N    C19  C20  108.28  3.000
 ON9  O7   C    C5   123.97  3.000
 ON9  C5   C    C1   120.88  3.000
 ON9  O7   C    C1   115.14  3.000
 ON9  C19  N    C18  125.34  3.000
 ON9  C18  N    C22  125.41  3.000
 ON9  C19  N    C22  109.23  3.000
 ON9  C2   O5   C28  118.97  3.000
 ON9  C    O7   C31  119.13  3.000
 ON9  O2   C26  O3   122.53  3.000
 ON9  O2   C26  C20  125.36  3.000
 ON9  O3   C26  C20  112.11  3.000
 ON9  H14  C23  H13  106.32  3.000
 ON9  H14  C23  C21  108.66  3.000
 ON9  H13  C23  C21  110.29  3.000
 ON9  H14  C23  C24  109.30  3.000
 ON9  H13  C23  C24  109.59  3.000
 ON9  C21  C23  C24  112.48  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
 ON9  CONST_01  N    C19  C20  C21     0.00   0.0  0
 ON9  CONST_02  C19  N    C22  C21     0.00   0.0  0
 ON9  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 ON9  CONST_04  C4   C5   C    C1      0.00   0.0  0
 ON9  CONST_05  C5   C    C1   C2      0.00   0.0  0
 ON9  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 ON9  CONST_07  C22  N    C19  C20     0.00   0.0  0
 ON9  CONST_08  N    C22  C21  C20     0.00   0.0  0
 ON9  CONST_09  C19  C20  C21  C22     0.00   0.0  0
 ON9  CONST_10  C    C1   C2   C3      0.00   0.0  0
 ON9  CONST_11  C    C5   C4   C3      0.00   0.0  0
 ON9  CONST_12  C15  C16  C17  C11     0.00   0.0  0
 ON9  CONST_13  C15  C14  C12  C11     0.00   0.0  0
 ON9  CONST_14  C16  C15  C14  C12     0.00   0.0  0
 ON9  CONST_15  C16  C17  C11  C12     0.00   0.0  0
 ON9  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 ON9  CONST_17  C14  C12  C11  C17     0.00   0.0  0
 ON9  CONST_18  C3   C2   C1   C29   180.00   0.0  0
 ON9  CONST_19  C5   C    C1   C29   180.00   0.0  0
 ON9  CONST_20  C19  C20  C21  C23   180.00   0.0  0
 ON9  CONST_21  N    C22  C21  C23   180.00   0.0  0
 ON9  CONST_22  N    C19  C20  C26   180.00   0.0  0
 ON9  CONST_23  C22  C21  C20  C26   180.00   0.0  0
 ON9  CONST_24  C18  N    C22  C21   180.00   0.0  0
 ON9  CONST_25  C    C1   C2   O5    180.00   0.0  0
 ON9  CONST_26  C4   C3   C2   O5    180.00   0.0  0
 ON9  CONST_27  O7   C    C1   C2    180.00   0.0  0
 ON9  CONST_28  C6   C4   C3   C2    180.00   0.0  0
 ON9  CONST_29  C18  N    C19  C20   180.00   0.0  0
 ON9  CONST_30  C    C5   C4   C6    180.00   0.0  0
 ON9  CONST_31  O7   C    C5   C4    180.00   0.0  0
 ON9  CONST_32  H37  C19  C20  C21   180.00   0.0  0
 ON9  CONST_33  H18  C3   C2   C1    180.00   0.0  0
 ON9  CONST_34  H20  C5   C    C1    180.00   0.0  0
 ON9  CONST_35  H17  C22  C21  C20   180.00   0.0  0
 ON9  CONST_36  H32  C16  C17  C11   180.00   0.0  0
 ON9  CONST_37  H34  C14  C12  C11   180.00   0.0  0
 ON9  CONST_38  H30  C17  C11  C10     0.00   0.0  0
 ON9  CONST_39  H33  C15  C14  C12   180.00   0.0  0
 ON9  Var_01    C9   C13  C12  C11   -20.21  30.0  1
 ON9  Var_02    C17  C11  C10  C9   -159.15  30.0  1
 ON9  Var_03    C2   C1   C29  C30   121.44  30.0  2
 ON9  Var_04    C1   C    O7   C31   177.24  30.0  1
 ON9  Var_05    C1   C2   O5   C28  -176.39  30.0  2
 ON9  Var_06    C20  C21  C23  C24    78.36  30.0  2
 ON9  Var_07    O3   C26  C20  C21  -179.18  30.0  3
 ON9  Var_08    C7   C18  N    C22   -87.80  30.0  2
 ON9  Var_09    C20  C26  O3   C27  -179.16  30.0  3
 ON9  Var_10    C21  C23  C24  C25   179.45  30.0  1
 ON9  Var_11    H1   C30  C29  C1     -5.69  30.0  3
 ON9  Var_12    H7   C28  O5   C2     60.09  30.0  3
 ON9  Var_13    H4   C31  O7   C      63.15  30.0  3
 ON9  Var_14    O    C25  C24  C23     2.86  30.0  3
 ON9  Var_15    H10  C27  O3   C26  -178.75  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
 ON9  chir_01  C6  C4   C7   O4   positiv
 ON9  chir_02  C7  C8   C6   C18  positiv
 ON9  chir_03  C9  C13  C10  C8   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
 ON9  plan-1  C21  0.020
 ON9  plan-1  C20  0.020
 ON9  plan-1  C22  0.020
 ON9  plan-1  C18  0.020
 ON9  plan-1  C19  0.020
 ON9  plan-1  N    0.020
 ON9  plan-1  H17  0.020
 ON9  plan-1  H37  0.020
 ON9  plan-1  C26  0.020
 ON9  plan-1  C23  0.020
 ON9  plan-2  C29  0.020
 ON9  plan-2  C1   0.020
 ON9  plan-2  C2   0.020
 ON9  plan-2  C3   0.020
 ON9  plan-2  C6   0.020
 ON9  plan-2  C5   0.020
 ON9  plan-2  C4   0.020
 ON9  plan-2  C    0.020
 ON9  plan-2  H18  0.020
 ON9  plan-2  H20  0.020
 ON9  plan-2  O5   0.020
 ON9  plan-2  O7   0.020
 ON9  plan-3  C11  0.020
 ON9  plan-3  C13  0.020
 ON9  plan-3  C10  0.020
 ON9  plan-3  C12  0.020
 ON9  plan-3  C17  0.020
 ON9  plan-3  C16  0.020
 ON9  plan-3  C15  0.020
 ON9  plan-3  C14  0.020
 ON9  plan-3  H30  0.020
 ON9  plan-3  H32  0.020
 ON9  plan-3  H33  0.020
 ON9  plan-3  H34  0.020
 ON9  plan-4  C30  0.020
 ON9  plan-4  C29  0.020
 ON9  plan-4  C1   0.020
 ON9  plan-4  O6   0.020
 ON9  plan-5  C24  0.020
 ON9  plan-5  C25  0.020
 ON9  plan-5  O1   0.020
 ON9  plan-5  O    0.020
 ON9  plan-6  C20  0.020
 ON9  plan-6  O3   0.020
 ON9  plan-6  O2   0.020
 ON9  plan-6  C26  0.020

