# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:41:40 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  72  38  .  2021-08-17  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.463  -5.5197   0.2530   1.5736
 ON7  C28  C  C      0   0.505  -4.4320   0.7465   1.3732
 ON7  O4   O  O2     0  -0.470  -3.8455   1.5732   2.2446
 ON7  C29  C  CH3    0  -0.420  -4.5451   1.8513   3.4526
 ON7  C25  C  CR5    0  -0.200  -3.6140   0.5166   0.1959
 ON7  C24  C  CR5    0   0.096  -3.9884  -0.2254  -0.9663
 ON7  C30  C  CH2    0  -0.708  -5.2752  -0.9265  -1.2257
 ON7  C31  C  C      0   0.423  -6.5059  -0.0051  -1.3777
 ON7  O7   O  O      0  -0.604  -6.3002   1.1976  -1.6176
 ON7  O6   O  OC    -1  -0.634  -7.6162  -0.5692  -1.2858
 ON7  C23  C  CR15   0  -0.102  -2.9090  -0.1754  -1.8040
 ON7  C26  C  CR15   0  -0.010  -2.3287   0.9833  -0.0065
 ON7  N1   N  NR5    0  -0.418  -1.9108   0.5582  -1.2140
 ON7  C13  C  CH2    0  -0.312  -0.5962   0.8311  -1.7639
 ON7  C8   C  CH1    0  -0.298   0.5491   0.0479  -1.1036
 ON7  C6   C  CH1    0  -0.033   0.7091  -1.3575  -1.7050
 ON7  O2   O  OH1    0  -0.647  -0.5120  -2.0487  -1.8538
 ON7  C3   C  C      0   0.176   1.7104  -2.1980  -0.9384
 ON7  C2   C  C1     0  -0.487   1.5083  -2.4666   0.4098
 ON7  C5   C  C1     0  -0.489   2.8072  -2.7336  -1.5942
 ON7  C7   C  C      0   0.394   3.7107  -3.5419  -0.9012
 ON7  O3   O  O2     0  -0.472   4.8018  -4.0811  -1.4819
 ON7  C11  C  CH3    0  -0.436   5.0365  -3.8407  -2.8540
 ON7  C9   C  C      0  -0.133   3.5247  -3.8359   0.4520
 ON7  C10  C  CH3    0  -0.708   4.4787  -4.7078   1.2174
 ON7  C1   C  C      0   0.393   2.4143  -3.2731   1.0933
 ON7  O1   O  O2     0  -0.468   2.2973  -3.5683   2.4032
 ON7  C4   C  CH3    0  -0.437   1.2067  -3.0401   3.1294
 ON7  C12  C  CH2    0  -0.446   1.8731   0.8194  -1.2336
 ON7  C14  C  CR15   0  -0.245   2.1904   1.7274  -0.0560
 ON7  C16  C  CH2    0  -0.477   3.5893   2.3653  -0.1331
 ON7  C18  C  CR56   0   0.094   3.4602   3.5739   0.7497
 ON7  C19  C  CR16   0  -0.331   4.4494   4.3438   1.3409
 ON7  C20  C  CR16   0  -0.261   4.0806   5.4392   2.1170
 ON7  C21  C  CR16   0  -0.262   2.7386   5.7574   2.2943
 ON7  C22  C  CR16   0  -0.331   1.7459   4.9848   1.6976
 ON7  C17  C  CR56   0   0.116   2.1150   3.8933   0.9281
 ON7  C15  C  CH2    0  -0.517   1.2506   2.9270   0.1681
 ON7  H1   H  HCH3   0   0.246  -3.9129   2.5335   4.0142
 ON7  H2   H  HCH3   0   0.232  -5.5062   2.3293   3.2618
 ON7  H3   H  HCH3   0   0.232  -4.7097   0.9486   4.0416
 ON7  H4   H  HCH2   0   0.237  -5.1812  -1.5049  -2.1523
 ON7  H5   H  HCH2   0   0.225  -5.4776  -1.6593  -0.4416
 ON7  H7   H  HCR5   0   0.270  -2.7746  -0.6044  -2.7835
 ON7  H8   H  HCR5   0   0.290  -1.6954   1.5863   0.6248
 ON7  H9   H  HCH2   0   0.274  -0.6285   0.6360  -2.8365
 ON7  H10  H  HCH2   0   0.275  -0.4165   1.9005  -1.6540
 ON7  H11  H  HCH1   0   0.248   0.3134  -0.0493  -0.0359
 ON7  H12  H  HCH1   0   0.243   1.0860  -1.2313  -2.7261
 ON7  H13  H  HOH1   0   0.447  -0.9394  -2.1349  -0.9946
 ON7  H14  H  H      0   0.267   0.6535  -2.0472   0.9244
 ON7  H15  H  H      0   0.272   2.9503  -2.5086  -2.6431
 ON7  H16  H  HCH3   0   0.260   5.9513  -4.3710  -3.1071
 ON7  H17  H  HCH3   0   0.228   4.2262  -4.2206  -3.4816
 ON7  H18  H  HCH3   0   0.227   5.1760  -2.7774  -3.0659
 ON7  H19  H  HCH3   0   0.242   5.1195  -4.1179   1.8768
 ON7  H20  H  HCH3   0   0.241   3.9480  -5.4224   1.8461
 ON7  H21  H  HCH3   0   0.246   5.1279  -5.2740   0.5554
 ON7  H22  H  HCH3   0   0.226   1.2111  -1.9470   3.1378
 ON7  H23  H  HCH3   0   0.228   0.2462  -3.3849   2.7381
 ON7  H24  H  HCH3   0   0.260   1.3157  -3.3962   4.1510
 ON7  H25  H  HCH2   0   0.250   2.6986   0.1086  -1.3280
 ON7  H26  H  HCH2   0   0.234   1.8761   1.3986  -2.1645
 ON7  H27  H  HCR5   0   0.242   2.1624   1.1180   0.8554
 ON7  H28  H  HCH2   0   0.250   4.3788   1.6773   0.1746
 ON7  H29  H  HCH2   0   0.241   3.8153   2.6702  -1.1621
 ON7  H30  H  HCR6   0   0.244   5.4963   4.0973   1.2087
 ON7  H31  H  HCR6   0   0.250   4.8430   6.0461   2.5887
 ON7  H32  H  HCR6   0   0.250   2.4646   6.6103   2.9023
 ON7  H33  H  HCR6   0   0.245   0.7015   5.2358   1.8399
 ON7  H34  H  HCH2   0   0.243   0.9555   3.3753  -0.7883
 ON7  H35  H  HCH2   0   0.256   0.3312   2.6613   0.6936

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  1.390  0.020  1.390
 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  1.386  0.020  1.386
 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  1.396  0.020  1.396
 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    1.411  0.020  1.411
 ON7  C29  O4   single    1.423  0.020  1.423
 ON7  O4   C28  single    1.337  0.020  1.337
 ON7  C8   C13  single    1.537  0.020  1.537
 ON7  C28  C25  single    1.452  0.020  1.452
 ON7  C28  O5   double    1.211  0.020  1.211
 ON7  C26  C25  aromatic  1.382  0.020  1.382
 ON7  C26  N1   aromatic  1.347  0.020  1.347
 ON7  C25  C24  aromatic  1.429  0.020  1.429
 ON7  N1   C13  single    1.451  0.020  1.451
 ON7  N1   C23  aromatic  1.372  0.020  1.372
 ON7  C24  C23  aromatic  1.367  0.020  1.367
 ON7  C24  C30  single    1.488  0.020  1.488
 ON7  C30  C31  single    1.545  0.020  1.545
 ON7  C31  O7   deloc     1.244  0.020  1.244
 ON7  C31  O6   deloc     1.249  0.020  1.249
 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  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   112.29  3.000
 ON7  C25  C28  O5   125.14  3.000
 ON7  O4   C28  O5   122.57  3.000
 ON7  C29  O4   C28  117.28  3.000
 ON7  H3   C29  H2   108.94  3.000
 ON7  H3   C29  H1   109.17  3.000
 ON7  H2   C29  H1   109.16  3.000
 ON7  H3   C29  O4   111.77  3.000
 ON7  H2   C29  O4   111.74  3.000
 ON7  H1   C29  O4   105.98  3.000
 ON7  C26  C25  C24  107.45  3.000
 ON7  C24  C25  C28  126.46  3.000
 ON7  C26  C25  C28  126.09  3.000
 ON7  C23  C24  C30  126.38  3.000
 ON7  C30  C24  C25  127.81  3.000
 ON7  C23  C24  C25  105.81  3.000
 ON7  H5   C30  H4   105.59  3.000
 ON7  H5   C30  C31  108.85  3.000
 ON7  H4   C30  C31  107.45  3.000
 ON7  H5   C30  C24  110.57  3.000
 ON7  H4   C30  C24  108.77  3.000
 ON7  C31  C30  C24  115.15  3.000
 ON7  O6   C31  O7   126.74  3.000
 ON7  O6   C31  C30  115.57  3.000
 ON7  O7   C31  C30  117.65  3.000
 ON7  H7   C23  N1   120.86  3.000
 ON7  H7   C23  C24  129.85  3.000
 ON7  N1   C23  C24  109.30  3.000
 ON7  H8   C26  N1   121.27  3.000
 ON7  H8   C26  C25  130.47  3.000
 ON7  N1   C26  C25  108.25  3.000
 ON7  C13  N1   C26  124.17  3.000
 ON7  C13  N1   C23  126.63  3.000
 ON7  C26  N1   C23  109.18  3.000
 ON7  H10  C13  H9   106.23  3.000
 ON7  H10  C13  C8   109.50  3.000
 ON7  H9   C13  C8   110.70  3.000
 ON7  H10  C13  N1   107.20  3.000
 ON7  H9   C13  N1   108.20  3.000
 ON7  C8   C13  N1   114.62  3.000
 ON7  H11  C8   C12  108.15  3.000
 ON7  H11  C8   C6   108.78  3.000
 ON7  C12  C8   C6   109.64  3.000
 ON7  H11  C8   C13  107.64  3.000
 ON7  C6   C8   C13  112.05  3.000
 ON7  C12  C8   C13  110.47  3.000
 ON7  H12  C6   C3   107.94  3.000
 ON7  H12  C6   O2   104.82  3.000
 ON7  C3   C6   O2   110.70  3.000
 ON7  H12  C6   C8   107.16  3.000
 ON7  O2   C6   C8   113.52  3.000
 ON7  C3   C6   C8   112.21  3.000
 ON7  H13  O2   C6   109.49  3.000
 ON7  C5   C3   C2   119.97  3.000
 ON7  C5   C3   C6   119.87  3.000
 ON7  C2   C3   C6   120.13  3.000
 ON7  H14  C2   C1   120.33  3.000
 ON7  H14  C2   C3   120.08  3.000
 ON7  C1   C2   C3   119.58  3.000
 ON7  H15  C5   C7   121.05  3.000
 ON7  H15  C5   C3   118.88  3.000
 ON7  C7   C5   C3   120.07  3.000
 ON7  C9   C7   O3   116.15  3.000
 ON7  O3   C7   C5   122.77  3.000
 ON7  C9   C7   C5   121.08  3.000
 ON7  C11  O3   C7   118.99  3.000
 ON7  H18  C11  H17  108.75  3.000
 ON7  H18  C11  H16  108.78  3.000
 ON7  H17  C11  H16  108.70  3.000
 ON7  H18  C11  O3   112.03  3.000
 ON7  H17  C11  O3   112.05  3.000
 ON7  H16  C11  O3   106.44  3.000
 ON7  C1   C9   C10  120.24  3.000
 ON7  C1   C9   C7   117.68  3.000
 ON7  C10  C9   C7   122.08  3.000
 ON7  H21  C10  H20  107.51  3.000
 ON7  H21  C10  H19  107.38  3.000
 ON7  H20  C10  H19  106.95  3.000
 ON7  H21  C10  C9   111.81  3.000
 ON7  H20  C10  C9   111.43  3.000
 ON7  H19  C10  C9   111.51  3.000
 ON7  O1   C1   C9   115.20  3.000
 ON7  C9   C1   C2   121.60  3.000
 ON7  O1   C1   C2   123.20  3.000
 ON7  C4   O1   C1   118.99  3.000
 ON7  H24  C4   H23  108.73  3.000
 ON7  H24  C4   H22  108.66  3.000
 ON7  H23  C4   H22  108.77  3.000
 ON7  H24  C4   O1   106.44  3.000
 ON7  H23  C4   O1   112.11  3.000
 ON7  H22  C4   O1   112.01  3.000
 ON7  H26  C12  H25  105.55  3.000
 ON7  H26  C12  C14  109.97  3.000
 ON7  H25  C12  C14  107.31  3.000
 ON7  H26  C12  C8   109.83  3.000
 ON7  H25  C12  C8   109.34  3.000
 ON7  C14  C12  C8   114.44  3.000
 ON7  H27  C14  C15  107.24  3.000
 ON7  H27  C14  C16  107.16  3.000
 ON7  C15  C14  C16  103.83  3.000
 ON7  H27  C14  C12  107.84  3.000
 ON7  C16  C14  C12  113.47  3.000
 ON7  C15  C14  C12  116.77  3.000
 ON7  H29  C16  H28  106.90  3.000
 ON7  H29  C16  C18  110.20  3.000
 ON7  H28  C16  C18  113.81  3.000
 ON7  H29  C16  C14  110.45  3.000
 ON7  H28  C16  C14  112.46  3.000
 ON7  C18  C16  C14  103.05  3.000
 ON7  C17  C18  C19  120.45  3.000
 ON7  C17  C18  C16  110.03  3.000
 ON7  C19  C18  C16  129.51  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  119.73  3.000
 ON7  H31  C20  C19  119.83  3.000
 ON7  C21  C20  C19  120.45  3.000
 ON7  H32  C21  C22  119.82  3.000
 ON7  H32  C21  C20  119.74  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  129.36  3.000
 ON7  C15  C17  C18  110.06  3.000
 ON7  C22  C17  C18  120.57  3.000
 ON7  H35  C15  H34  107.02  3.000
 ON7  H35  C15  C17  113.41  3.000
 ON7  H34  C15  C17  109.45  3.000
 ON7  H35  C15  C14  113.22  3.000
 ON7  H34  C15  C14  110.83  3.000
 ON7  C17  C15  C14  102.91  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  Var_01    C22  C17  C15  C14  -161.62  30.0  1
 ON7  Var_02    C19  C18  C16  C14   161.75  30.0  1
 ON7  Var_03    C26  C25  C28  O5   -174.55  30.0  2
 ON7  Var_04    C31  C30  C24  C25    66.82  30.0  2
 ON7  Var_05    C8   C13  N1   C23  -106.39  30.0  2
 ON7  Var_06    C9   C7   O3   C11   178.97  30.0  3
 ON7  Var_07    H19  C10  C9   C7    104.56  30.0  2
 ON7  Var_08    C25  C28  O4   C29  -178.77  30.0  3
 ON7  Var_09    O7   C31  C30  C24    18.08  30.0  3
 ON7  Var_10    H16  C11  O3   C7   -179.49  30.0  3
 ON7  Var_11    H22  C4   O1   C1    -60.97  30.0  3
 ON7  Var_12    H1   C29  O4   C28  -179.85  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-5  O5   0.020
 ON7  plan-5  C28  0.020
 ON7  plan-5  O4   0.020
 ON7  plan-5  C25  0.020

