# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 10:14:57 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1C)[C@@H](O)[C@H](COc2ccc(cc2)C3(CC3)C(O)=O)OC4Cc5ccccc5C4
#
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
 ON3  ON3  '1-(4-{[(2S,3R)-2-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]oxy}phenyl)cyclopropanecarboxylic acid'  ligand  72  38  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ON3
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
 ON3  C1   C  CR6   0   0.178  -2.3684  -1.9327   0.1236
 ON3  C2   C  CR16  0  -0.490  -3.2458  -2.1546  -0.9288
 ON3  C3   C  CR6   0   0.398  -4.6181  -2.0394  -0.7190
 ON3  C4   C  CR6   0  -0.138  -5.1385  -1.6927   0.5328
 ON3  C5   C  CR6   0   0.393  -4.2327  -1.4995   1.5803
 ON3  C6   C  CR16  0  -0.462  -2.8586  -1.6167   1.3802
 ON3  C9   C  CH3   0  -0.706  -6.6184  -1.5571   0.7491
 ON3  O17  O  O2    0  -0.471  -5.5296  -2.2462  -1.6920
 ON3  O18  O  O2    0  -0.471  -4.7766  -1.1948   2.7768
 ON3  C19  C  CH3   0  -0.435  -3.9203  -0.8927   3.8583
 ON3  C23  C  CH1   0  -0.061  -0.8729  -1.9571  -0.1032
 ON3  O25  O  OH1   0  -0.659  -0.4383  -3.0468  -0.8786
 ON3  C27  C  CH1   0  -0.034  -0.4209  -0.6171  -0.7128
 ON3  O29  O  O2    0  -0.493  -0.7692   0.3980   0.1964
 ON3  C30  C  CR15  0   0.056  -1.3129   1.5601  -0.3717
 ON3  C31  C  CH2   0  -0.522  -1.3642   2.6833   0.6692
 ON3  C32  C  CH2   0  -0.519  -2.7646   1.4338  -0.8750
 ON3  C38  C  CR56  0   0.084  -2.4576   3.5627   0.1356
 ON3  C39  C  CR56  0   0.096  -3.2576   2.8472  -0.7552
 ON3  C40  C  CR16  0  -0.328  -4.3393   3.4545  -1.3725
 ON3  C41  C  CR16  0  -0.259  -4.6182   4.7883  -1.0882
 ON3  C42  C  CR16  0  -0.262  -3.8222   5.5004  -0.1977
 ON3  C43  C  CR16  0  -0.322  -2.7344   4.8898   0.4203
 ON3  C48  C  CH2   0  -0.185   1.0601  -0.5622  -1.0373
 ON3  O51  O  O2    0  -0.472   1.7902  -0.8024   0.1476
 ON3  C52  C  CR6   0   0.116   5.9335  -0.5579   0.2358
 ON3  C53  C  CR16  0  -0.278   5.1799  -0.8306   1.3759
 ON3  C54  C  CR16  0  -0.339   3.8009  -0.9107   1.3218
 ON3  C55  C  CR6   0   0.384   3.1337  -0.7150   0.1110
 ON3  C56  C  CR16  0  -0.370   3.8732  -0.4503  -1.0390
 ON3  C57  C  CR16  0  -0.280   5.2587  -0.3741  -0.9624
 ON3  C62  C  CT    0  -0.251   7.4187  -0.4369   0.3059
 ON3  C63  C  CH2   0  -0.456   8.2247  -1.5877   0.8675
 ON3  C64  C  CH2   0  -0.454   8.2683  -1.3160  -0.5873
 ON3  C69  C  C     0   0.575   7.9874   0.9136   0.5719
 ON3  O70  O  O     0  -0.457   9.1698   1.1488   0.6612
 ON3  O71  O  OH1   0  -0.587   7.0545   1.8468   0.6997
 ON3  H1   H  HCR6  0   0.257  -2.8687  -2.4042  -1.9123
 ON3  H2   H  HCR6  0   0.262  -2.1593  -1.4576   2.1893
 ON3  H3   H  HCH3  0   0.242  -7.0698  -2.5048   1.0534
 ON3  H4   H  HCH3  0   0.242  -6.8442  -0.8304   1.5266
 ON3  H5   H  HCH3  0   0.242  -7.1279  -1.2364  -0.1570
 ON3  H6   H  HCH3  0   0.260  -5.9746  -2.6827  -3.6046
 ON3  H7   H  HCH3  0   0.226  -4.4515  -1.7952  -3.4202
 ON3  H8   H  HCH3  0   0.227  -4.5338  -3.5218  -3.0060
 ON3  H9   H  HCH3  0   0.259  -4.5620  -0.6238   4.6941
 ON3  H10  H  HCH3  0   0.226  -3.3082  -1.7504   4.1500
 ON3  H11  H  HCH3  0   0.224  -3.2605  -0.0495   3.6355
 ON3  H12  H  HCH1  0   0.256  -0.3830  -2.0755   0.8673
 ON3  H13  H  HOH1  0   0.451  -0.7613  -2.9560  -1.7808
 ON3  H14  H  HCH1  0   0.238  -0.9431  -0.4841  -1.6727
 ON3  H15  H  HCR5  0   0.224  -0.6927   1.9018  -1.2138
 ON3  H16  H  HCH2  0   0.249  -1.6475   2.2719   1.6450
 ON3  H17  H  HCH2  0   0.257  -0.4079   3.1933   0.7934
 ON3  H18  H  HCH2  0   0.247  -2.8453   1.0284  -1.8847
 ON3  H19  H  HCH2  0   0.266  -3.3330   0.7730  -0.2127
 ON3  H20  H  HCR6  0   0.245  -4.9590   2.9031  -2.0697
 ON3  H21  H  HCR6  0   0.251  -5.4575   5.2768  -1.5665
 ON3  H22  H  HCR6  0   0.252  -4.0468   6.5384   0.0121
 ON3  H23  H  HCR6  0   0.247  -2.1140   5.4502   1.1093
 ON3  H24  H  HCH2  0   0.231   1.3030  -1.3001  -1.8085
 ON3  H25  H  HCH2  0   0.240   1.3012   0.4265  -1.4472
 ON3  H27  H  HCR6  0   0.260   3.2295  -1.1249   2.2165
 ON3  H28  H  HCR6  0   0.278   3.3951  -0.3011  -1.9976
 ON3  H29  H  HCR6  0   0.255   5.8192  -0.1669  -1.8664
 ON3  H30  H  HCH2  0   0.268   9.0940  -1.3465   1.4645
 ON3  H31  H  HCH2  0   0.268   7.6579  -2.4411   1.2157
 ON3  H32  H  HCH2  0   0.268   7.7307  -1.9789  -1.2529
 ON3  H33  H  HCH2  0   0.268   9.1676  -0.8850  -1.0065
 ON3  H34  H  HOH1  0   0.481   7.4748   2.7043   0.8647
 ON3  H26  H  HCR6  0   0.253   5.6786  -0.9870   2.3251
 ON3  C13  C  CH3   0  -0.437  -5.0837  -2.5770  -2.9904

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
 ON3  C13  O17  single    1.412  0.020  1.412
 ON3  O17  C3   single    1.349  0.020  1.349
 ON3  C42  C41  aromatic  1.391  0.020  1.391
 ON3  C42  C43  aromatic  1.392  0.020  1.392
 ON3  C9   C4   single    1.502  0.020  1.502
 ON3  C41  C40  aromatic  1.392  0.020  1.392
 ON3  C43  C38  aromatic  1.385  0.020  1.385
 ON3  C3   C4   aromatic  1.399  0.020  1.399
 ON3  C3   C2   aromatic  1.393  0.020  1.393
 ON3  C4   C5   aromatic  1.398  0.020  1.398
 ON3  C40  C39  aromatic  1.386  0.020  1.386
 ON3  C2   C1   aromatic  1.388  0.020  1.388
 ON3  C38  C39  aromatic  1.395  0.020  1.395
 ON3  C38  C31  single    1.501  0.020  1.501
 ON3  C39  C32  single    1.502  0.020  1.502
 ON3  C5   O18  single    1.349  0.020  1.349
 ON3  C5   C6   aromatic  1.394  0.020  1.394
 ON3  O18  C19  single    1.412  0.020  1.412
 ON3  C1   C6   aromatic  1.385  0.020  1.385
 ON3  C1   C23  single    1.513  0.020  1.513
 ON3  C31  C30  single    1.532  0.020  1.532
 ON3  C63  C64  single    1.481  0.020  1.481
 ON3  C63  C62  single    1.513  0.020  1.513
 ON3  C32  C30  single    1.542  0.020  1.542
 ON3  C64  C62  single    1.514  0.020  1.514
 ON3  O29  C30  single    1.403  0.020  1.403
 ON3  O29  C27  single    1.407  0.020  1.407
 ON3  C23  C27  single    1.540  0.020  1.540
 ON3  C23  O25  single    1.406  0.020  1.406
 ON3  C62  C52  single    1.492  0.020  1.492
 ON3  C62  C69  single    1.489  0.020  1.489
 ON3  C53  C52  aromatic  1.394  0.020  1.394
 ON3  C53  C54  aromatic  1.382  0.020  1.382
 ON3  C27  C48  single    1.517  0.020  1.517
 ON3  C52  C57  aromatic  1.387  0.020  1.387
 ON3  C54  C55  aromatic  1.396  0.020  1.396
 ON3  C57  C56  aromatic  1.390  0.020  1.390
 ON3  O70  C69  double    1.209  0.020  1.209
 ON3  C55  C56  aromatic  1.393  0.020  1.393
 ON3  C55  O51  single    1.347  0.020  1.347
 ON3  C69  O71  single    1.326  0.020  1.326
 ON3  O51  C48  single    1.412  0.020  1.412
 ON3  C2   H1   single    0.930  0.020  1.080
 ON3  C6   H2   single    0.930  0.020  1.080
 ON3  C9   H3   single    0.970  0.020  1.090
 ON3  C9   H4   single    0.970  0.020  1.090
 ON3  C9   H5   single    0.970  0.020  1.090
 ON3  C13  H6   single    0.970  0.020  1.090
 ON3  C13  H7   single    0.970  0.020  1.090
 ON3  C13  H8   single    0.970  0.020  1.090
 ON3  C19  H9   single    0.970  0.020  1.090
 ON3  C19  H10  single    0.970  0.020  1.090
 ON3  C19  H11  single    0.970  0.020  1.090
 ON3  C23  H12  single    0.970  0.020  1.090
 ON3  O25  H13  single    0.850  0.020  0.980
 ON3  C27  H14  single    0.970  0.020  1.090
 ON3  C30  H15  single    0.970  0.020  1.090
 ON3  C31  H16  single    0.970  0.020  1.090
 ON3  C31  H17  single    0.970  0.020  1.090
 ON3  C32  H18  single    0.970  0.020  1.090
 ON3  C32  H19  single    0.970  0.020  1.090
 ON3  C40  H20  single    0.930  0.020  1.080
 ON3  C41  H21  single    0.930  0.020  1.080
 ON3  C42  H22  single    0.930  0.020  1.080
 ON3  C43  H23  single    0.930  0.020  1.080
 ON3  C48  H24  single    0.970  0.020  1.090
 ON3  C48  H25  single    0.970  0.020  1.090
 ON3  C53  H26  single    0.930  0.020  1.080
 ON3  C54  H27  single    0.930  0.020  1.080
 ON3  C56  H28  single    0.930  0.020  1.080
 ON3  C57  H29  single    0.930  0.020  1.080
 ON3  C63  H30  single    0.970  0.020  1.090
 ON3  C63  H31  single    0.970  0.020  1.090
 ON3  C64  H32  single    0.970  0.020  1.090
 ON3  C64  H33  single    0.970  0.020  1.090
 ON3  O71  H34  single    0.850  0.020  0.980

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
 ON3  C23  C1   C6   119.31  3.000
 ON3  C23  C1   C2   120.58  3.000
 ON3  C6   C1   C2   120.03  3.000
 ON3  H1   C2   C3   119.94  3.000
 ON3  H1   C2   C1   120.36  3.000
 ON3  C3   C2   C1   119.69  3.000
 ON3  O17  C3   C4   115.59  3.000
 ON3  C4   C3   C2   121.44  3.000
 ON3  O17  C3   C2   122.97  3.000
 ON3  C9   C4   C5   121.20  3.000
 ON3  C5   C4   C3   117.61  3.000
 ON3  C9   C4   C3   121.18  3.000
 ON3  O18  C5   C6   122.95  3.000
 ON3  C6   C5   C4   121.30  3.000
 ON3  O18  C5   C4   115.75  3.000
 ON3  H2   C6   C5   121.19  3.000
 ON3  H2   C6   C1   118.92  3.000
 ON3  C5   C6   C1   119.89  3.000
 ON3  H5   C9   H4   107.52  3.000
 ON3  H5   C9   H3   107.10  3.000
 ON3  H4   C9   H3   107.13  3.000
 ON3  H5   C9   C4   111.60  3.000
 ON3  H4   C9   C4   111.58  3.000
 ON3  H3   C9   C4   111.64  3.000
 ON3  C13  O17  C3   119.06  3.000
 ON3  C19  O18  C5   118.88  3.000
 ON3  H11  C19  H10  108.75  3.000
 ON3  H11  C19  H9   108.78  3.000
 ON3  H10  C19  H9   108.62  3.000
 ON3  H11  C19  O18  112.01  3.000
 ON3  H10  C19  O18  112.09  3.000
 ON3  H9   C19  O18  106.48  3.000
 ON3  H12  C23  C27  108.30  3.000
 ON3  H12  C23  O25  105.48  3.000
 ON3  C27  C23  O25  111.43  3.000
 ON3  H12  C23  C1   108.15  3.000
 ON3  O25  C23  C1   113.62  3.000
 ON3  C27  C23  C1   109.60  3.000
 ON3  H13  O25  C23  109.87  3.000
 ON3  H14  C27  C48  105.80  3.000
 ON3  H14  C27  O29  111.04  3.000
 ON3  C48  C27  O29  110.73  3.000
 ON3  H14  C27  C23  108.12  3.000
 ON3  C48  C27  C23  113.75  3.000
 ON3  O29  C27  C23  107.42  3.000
 ON3  C30  O29  C27  115.59  3.000
 ON3  H15  C30  C32  107.84  3.000
 ON3  H15  C30  C31  108.13  3.000
 ON3  C32  C30  C31  104.49  3.000
 ON3  H15  C30  O29  110.41  3.000
 ON3  C32  C30  O29  115.42  3.000
 ON3  C31  C30  O29  110.18  3.000
 ON3  H17  C31  H16  107.50  3.000
 ON3  H17  C31  C38  113.89  3.000
 ON3  H16  C31  C38  110.36  3.000
 ON3  H17  C31  C30  113.00  3.000
 ON3  H16  C31  C30  109.78  3.000
 ON3  C38  C31  C30  102.26  3.000
 ON3  H19  C32  H18  107.29  3.000
 ON3  H19  C32  C39  110.45  3.000
 ON3  H18  C32  C39  113.53  3.000
 ON3  H19  C32  C30  109.93  3.000
 ON3  H18  C32  C30  113.72  3.000
 ON3  C39  C32  C30  101.89  3.000
 ON3  C43  C38  C39  120.54  3.000
 ON3  C39  C38  C31  110.13  3.000
 ON3  C43  C38  C31  129.33  3.000
 ON3  C40  C39  C38  120.49  3.000
 ON3  C38  C39  C32  110.21  3.000
 ON3  C40  C39  C32  129.29  3.000
 ON3  H20  C40  C41  120.29  3.000
 ON3  H20  C40  C39  120.67  3.000
 ON3  C41  C40  C39  119.04  3.000
 ON3  H21  C41  C42  119.71  3.000
 ON3  H21  C41  C40  119.84  3.000
 ON3  C42  C41  C40  120.45  3.000
 ON3  H22  C42  C43  119.78  3.000
 ON3  H22  C42  C41  119.76  3.000
 ON3  C43  C42  C41  120.47  3.000
 ON3  H23  C43  C42  120.20  3.000
 ON3  H23  C43  C38  120.78  3.000
 ON3  C42  C43  C38  119.02  3.000
 ON3  H25  C48  H24  107.19  3.000
 ON3  H25  C48  O51  110.68  3.000
 ON3  H24  C48  O51  111.21  3.000
 ON3  H25  C48  C27  109.09  3.000
 ON3  H24  C48  C27  110.05  3.000
 ON3  O51  C48  C27  108.60  3.000
 ON3  C55  O51  C48  118.81  3.000
 ON3  C62  C52  C57  120.94  3.000
 ON3  C57  C52  C53  118.00  3.000
 ON3  C62  C52  C53  121.05  3.000
 ON3  H26  C53  C54  119.01  3.000
 ON3  H26  C53  C52  119.74  3.000
 ON3  C54  C53  C52  121.25  3.000
 ON3  H27  C54  C55  119.47  3.000
 ON3  H27  C54  C53  120.36  3.000
 ON3  C55  C54  C53  120.16  3.000
 ON3  C56  C55  C54  119.27  3.000
 ON3  C56  C55  O51  124.36  3.000
 ON3  C54  C55  O51  116.36  3.000
 ON3  H28  C56  C57  118.82  3.000
 ON3  H28  C56  C55  121.56  3.000
 ON3  C57  C56  C55  119.63  3.000
 ON3  H29  C57  C56  118.69  3.000
 ON3  H29  C57  C52  119.62  3.000
 ON3  C56  C57  C52  121.68  3.000
 ON3  C69  C62  C64  114.68  3.000
 ON3  C69  C62  C63  114.83  3.000
 ON3  C64  C62  C63   58.56  3.000
 ON3  C69  C62  C52  117.53  3.000
 ON3  C64  C62  C52  118.94  3.000
 ON3  C63  C62  C52  119.09  3.000
 ON3  H31  C63  H30  114.79  3.000
 ON3  H31  C63  C64  118.45  3.000
 ON3  H30  C63  C64  118.53  3.000
 ON3  H31  C63  C62  116.12  3.000
 ON3  H30  C63  C62  117.60  3.000
 ON3  C64  C63  C62   60.75  3.000
 ON3  H33  C64  H32  114.74  3.000
 ON3  H33  C64  C63  118.58  3.000
 ON3  H32  C64  C63  118.50  3.000
 ON3  H33  C64  C62  117.63  3.000
 ON3  H32  C64  C62  116.08  3.000
 ON3  C63  C64  C62   60.68  3.000
 ON3  O71  C69  O70  122.97  3.000
 ON3  O71  C69  C62  112.76  3.000
 ON3  O70  C69  C62  124.27  3.000
 ON3  H34  O71  C69  109.52  3.000
 ON3  H8   C13  H7   108.75  3.000
 ON3  H8   C13  H6   108.67  3.000
 ON3  H7   C13  H6   108.74  3.000
 ON3  H8   C13  O17  111.99  3.000
 ON3  H7   C13  O17  112.12  3.000
 ON3  H6   C13  O17  106.47  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
 ON3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 ON3  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 ON3  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 ON3  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 ON3  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 ON3  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 ON3  CONST_07  C41  C42  C43  C38     0.00   0.0  0
 ON3  CONST_08  C41  C40  C39  C38     0.00   0.0  0
 ON3  CONST_09  C42  C41  C40  C39     0.00   0.0  0
 ON3  CONST_10  C42  C43  C38  C39     0.00   0.0  0
 ON3  CONST_11  C43  C42  C41  C40     0.00   0.0  0
 ON3  CONST_12  C43  C38  C39  C40     0.00   0.0  0
 ON3  CONST_13  C55  C54  C53  C52     0.00   0.0  0
 ON3  CONST_14  C55  C56  C57  C52     0.00   0.0  0
 ON3  CONST_15  C56  C57  C52  C53     0.00   0.0  0
 ON3  CONST_16  C56  C55  C54  C53     0.00   0.0  0
 ON3  CONST_17  C57  C52  C53  C54     0.00   0.0  0
 ON3  CONST_18  C57  C56  C55  C54     0.00   0.0  0
 ON3  CONST_19  C62  C52  C53  C54   180.00   0.0  0
 ON3  CONST_20  C62  C52  C57  C56   180.00   0.0  0
 ON3  CONST_21  O17  C3   C2   C1    180.00   0.0  0
 ON3  CONST_22  O18  C5   C6   C1    180.00   0.0  0
 ON3  CONST_23  C9   C4   C3   C2    180.00   0.0  0
 ON3  CONST_24  O18  C5   C4   C3    180.00   0.0  0
 ON3  CONST_25  C23  C1   C2   C3    180.00   0.0  0
 ON3  CONST_26  O17  C3   C4   C5    180.00   0.0  0
 ON3  CONST_27  C23  C1   C6   C5    180.00   0.0  0
 ON3  CONST_28  C9   C4   C5   C6    180.00   0.0  0
 ON3  CONST_29  C53  C54  C55  O51   180.00   0.0  0
 ON3  CONST_30  C57  C56  C55  O51   180.00   0.0  0
 ON3  CONST_31  H2   C6   C1   C2    180.00   0.0  0
 ON3  CONST_32  H1   C2   C3   C4    180.00   0.0  0
 ON3  CONST_33  H23  C43  C38  C31     0.00   0.0  0
 ON3  CONST_34  H20  C40  C39  C32     0.00   0.0  0
 ON3  CONST_35  H22  C42  C43  C38   180.00   0.0  0
 ON3  CONST_36  H21  C41  C40  C39   180.00   0.0  0
 ON3  CONST_37  H27  C54  C53  C52   180.00   0.0  0
 ON3  CONST_38  H28  C56  C57  C52   180.00   0.0  0
 ON3  CONST_39  H29  C57  C52  C53   180.00   0.0  0
 ON3  CONST_40  H26  C53  C54  C55   180.00   0.0  0
 ON3  CONST_41  H34  O71  C69  C62   180.00   0.0  0
 ON3  Var_01    C43  C38  C31  C30  -160.83  30.0  1
 ON3  Var_02    C40  C39  C32  C30   160.57  30.0  1
 ON3  Var_03    C64  C63  C62  C52   107.99  30.0  1
 ON3  Var_04    C63  C62  C52  C53    56.32  30.0  3
 ON3  Var_05    C54  C55  O51  C48   177.59  30.0  2
 ON3  Var_06    O70  C69  C62  C52   179.55  30.0  3
 ON3  Var_07    H3   C9   C4   C3     89.78  30.0  2
 ON3  Var_08    H6   C13  O17  C3   -179.23  30.0  3
 ON3  Var_09    H9   C19  O18  C5    176.75  30.0  3
 ON3  Var_10    H24  C48  O51  C55    62.99  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
 ON3  chir_01  C23  C1   C27  O25  positiv
 ON3  chir_02  C27  O29  C23  C48  positiv
 ON3  chir_03  C30  O29  C31  C32  positiv
 ON3  chir_04  C62  C64  C52  C69  both

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
 ON3  plan-1  C1   0.020
 ON3  plan-1  C2   0.020
 ON3  plan-1  C3   0.020
 ON3  plan-1  C4   0.020
 ON3  plan-1  C5   0.020
 ON3  plan-1  C6   0.020
 ON3  plan-1  C9   0.020
 ON3  plan-1  O17  0.020
 ON3  plan-1  O18  0.020
 ON3  plan-1  C23  0.020
 ON3  plan-1  H1   0.020
 ON3  plan-1  H2   0.020
 ON3  plan-2  C31  0.020
 ON3  plan-2  C32  0.020
 ON3  plan-2  C38  0.020
 ON3  plan-2  C39  0.020
 ON3  plan-2  C40  0.020
 ON3  plan-2  C41  0.020
 ON3  plan-2  C42  0.020
 ON3  plan-2  C43  0.020
 ON3  plan-2  H20  0.020
 ON3  plan-2  H21  0.020
 ON3  plan-2  H22  0.020
 ON3  plan-2  H23  0.020
 ON3  plan-3  O51  0.020
 ON3  plan-3  C52  0.020
 ON3  plan-3  C53  0.020
 ON3  plan-3  C54  0.020
 ON3  plan-3  C55  0.020
 ON3  plan-3  C56  0.020
 ON3  plan-3  C57  0.020
 ON3  plan-3  C62  0.020
 ON3  plan-3  H27  0.020
 ON3  plan-3  H28  0.020
 ON3  plan-3  H29  0.020
 ON3  plan-3  H26  0.020
 ON3  plan-4  C62  0.020
 ON3  plan-4  C69  0.020
 ON3  plan-4  O70  0.020
 ON3  plan-4  O71  0.020
 ON3  plan-4  H34  0.020

