# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 12:10:19 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2
#
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
 YR3  YR3  (2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol  ligand  75  33  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YR3
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
 YR3  C1    C  CR16  0  -0.372  -3.1620  -0.4010   0.5931
 YR3  C2    C  CR6   0   0.331  -4.2666   0.2090   0.0103
 YR3  C3    C  CR6   0   0.017  -4.1719   1.5301  -0.4441
 YR3  C4    C  CR16  0  -0.368  -2.9639   2.1965  -0.2900
 YR3  C5    C  CR6   0   0.146  -1.8347   1.6108   0.2850
 YR3  C6    C  CR16  0  -0.293  -1.9687   0.2983   0.7231
 YR3  C7    C  CT    0  -0.195  -0.5512   2.4001   0.5336
 YR3  C8    C  CR6   0   0.148   0.6940   1.5400   0.3301
 YR3  C9    C  CH2   0  -0.412  -0.4142   3.6273  -0.4028
 YR3  C10   C  CH2   0  -0.408  -0.6413   2.9832   1.9680
 YR3  C11   C  CH3   0  -0.671  -0.7024   1.9942   3.1223
 YR3  C12   C  CH3   0  -0.668  -0.3071   3.3500  -1.8947
 YR3  C13   C  CR16  0  -0.321   0.7437   0.5636  -0.6699
 YR3  C14   C  CR6   0   0.011   1.8796  -0.1770  -0.9543
 YR3  C15   C  CR6   0   0.333   3.0404   0.0675  -0.2060
 YR3  O33   O  OH1   0  -0.662   5.9649  -2.7599  -0.1468
 YR3  C22   C  CH1   0   0.045   6.3611  -1.4292  -0.3945
 YR3  C23   C  CT    0  -0.129   7.8024  -1.1319   0.0817
 YR3  C26   C  CH3   0  -0.636   8.7430  -2.1677  -0.5395
 YR3  C25   C  CH3   0  -0.656   8.2368   0.2545  -0.4048
 YR3  C24   C  CH3   0  -0.671   7.9160  -1.1920   1.6075
 YR3  C21   C  CH2   0  -0.198   5.3309  -0.4559   0.1616
 YR3  O20   O  O2    0  -0.466   4.1140  -0.6859  -0.5210
 YR3  C18   C  CH3   0  -0.714   1.8803  -1.2133  -2.0395
 YR3  C16   C  CR16  0  -0.373   3.0276   1.0406   0.7845
 YR3  C17   C  CR16  0  -0.334   1.8655   1.7633   1.0394
 YR3  C19   C  CH3   0  -0.714  -5.3501   2.1984  -1.0894
 YR3  O27   O  O2    0  -0.465  -5.4646  -0.3884  -0.1597
 YR3  C28   C  CH2   0  -0.193  -5.6253  -1.7307   0.2434
 YR3  C29   C  CH1   0  -0.040  -7.0474  -2.1487  -0.0940
 YR3  O32   O  OH1   0  -0.654  -7.3295  -2.0141  -1.4650
 YR3  C30   C  CH2   0  -0.163  -7.3038  -3.5566   0.4204
 YR3  O31   O  OH1   0  -0.667  -8.6592  -3.8711   0.2169
 YR3  H1    H  HCR6  0   0.271  -3.2086  -1.4194   0.9554
 YR3  H4    H  HCR6  0   0.238  -2.9198   3.2195  -0.6434
 YR3  H6    H  HCR6  0   0.252  -1.1281  -0.2079   1.1797
 YR3  H9    H  HCH2  0   0.224  -1.2485   4.3107  -0.2174
 YR3  H9A   H  HCH2  0   0.236   0.4782   4.1707  -0.0805
 YR3  H10   H  HCH2  0   0.224   0.2004   3.6655   2.1203
 YR3  H10A  H  HCH2  0   0.235  -1.5313   3.6186   1.9975
 YR3  H11   H  HCH3  0   0.228  -1.6189   1.4053   3.1087
 YR3  H11A  H  HCH3  0   0.222   0.1386   1.3007   3.1134
 YR3  H11B  H  HCH3  0   0.232  -0.6753   2.5301   4.0720
 YR3  H12   H  HCH3  0   0.231  -0.2781   4.2902  -2.4472
 YR3  H12A  H  HCH3  0   0.228   0.6013   2.8004  -2.1410
 YR3  H12B  H  HCH3  0   0.221  -1.1543   2.7769  -2.2732
 YR3  H13   H  HCR6  0   0.243  -0.1419   0.3691  -1.2633
 YR3  H22   H  HCH1  0   0.230   6.3582  -1.3270  -1.4865
 YR3  H26   H  HCH3  0   0.222   8.6877  -2.1425  -1.6306
 YR3  H26A  H  HCH3  0   0.225   9.7761  -1.9575  -0.2570
 YR3  H26B  H  HCH3  0   0.228   8.5115  -3.1818  -0.2159
 YR3  H25   H  HCH3  0   0.229   7.7042   1.0655   0.0934
 YR3  H25A  H  HCH3  0   0.234   9.3002   0.4016  -0.2090
 YR3  H25B  H  HCH3  0   0.229   8.0824   0.3643  -1.4807
 YR3  H24   H  HCH3  0   0.223   7.6328  -2.1683   2.0097
 YR3  H24A  H  HCH3  0   0.239   8.9479  -1.0150   1.9167
 YR3  H24B  H  HCH3  0   0.232   7.2994  -0.4361   2.0977
 YR3  H21   H  HCH2  0   0.220   5.1979  -0.6092   1.2406
 YR3  H21A  H  HCH2  0   0.230   5.6553   0.5788   0.0150
 YR3  H18   H  HCH3  0   0.239   2.6196  -0.9911  -2.8112
 YR3  H18A  H  HCH3  0   0.240   2.1168  -2.2060  -1.6524
 YR3  H18B  H  HCH3  0   0.239   0.9048  -1.2677  -2.5210
 YR3  H16   H  HCR6  0   0.271   3.9092   1.2565   1.3736
 YR3  H17   H  HCR6  0   0.246   1.9086   2.5169   1.8147
 YR3  H19   H  HCH3  0   0.240  -6.2064   2.2554  -0.4152
 YR3  H19A  H  HCH3  0   0.239  -5.0983   3.2133  -1.3936
 YR3  H19B  H  HCH3  0   0.241  -5.6818   1.6585  -1.9778
 YR3  H28   H  HCH2  0   0.223  -4.9039  -2.3804  -0.2700
 YR3  H28A  H  HCH2  0   0.227  -5.4557  -1.8371   1.3212
 YR3  H29   H  HCH1  0   0.237  -7.7334  -1.4660   0.4192
 YR3  HO32  H  HOH1  0   0.444  -6.7888  -2.6423  -1.9564
 YR3  H30   H  HCH2  0   0.198  -6.6407  -4.2608  -0.1029
 YR3  H30A  H  HCH2  0   0.201  -7.0319  -3.6000   1.4833
 YR3  HO31  H  HOH1  0   0.456  -8.7945  -4.7884   0.4698
 YR3  HO33  H  HOH1  0   0.441   5.9430  -2.9060   0.8050

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
 YR3  C1   C2    aromatic  1.390  0.020  1.390
 YR3  C1   C6    aromatic  1.389  0.020  1.389
 YR3  C2   C3    aromatic  1.400  0.020  1.400
 YR3  C2   O27   single    1.349  0.020  1.349
 YR3  C3   C4    aromatic  1.388  0.020  1.388
 YR3  C3   C19   single    1.500  0.020  1.500
 YR3  C4   C5    aromatic  1.396  0.020  1.396
 YR3  C5   C6    aromatic  1.390  0.020  1.390
 YR3  C5   C7    single    1.527  0.020  1.527
 YR3  C7   C8    single    1.527  0.020  1.527
 YR3  C7   C9    single    1.550  0.020  1.550
 YR3  C7   C10   single    1.551  0.020  1.551
 YR3  C8   C13   aromatic  1.399  0.020  1.399
 YR3  C8   C17   aromatic  1.388  0.020  1.388
 YR3  C9   C12   single    1.521  0.020  1.521
 YR3  C10  C11   single    1.521  0.020  1.521
 YR3  C13  C14   aromatic  1.386  0.020  1.386
 YR3  C14  C15   aromatic  1.403  0.020  1.403
 YR3  C14  C18   single    1.501  0.020  1.501
 YR3  C15  O20   single    1.349  0.020  1.349
 YR3  C15  C16   aromatic  1.389  0.020  1.389
 YR3  O33  C22   single    1.410  0.020  1.410
 YR3  C22  C23   single    1.547  0.020  1.547
 YR3  C22  C21   single    1.522  0.020  1.522
 YR3  C23  C26   single    1.531  0.020  1.531
 YR3  C23  C25   single    1.532  0.020  1.532
 YR3  C23  C24   single    1.531  0.020  1.531
 YR3  C21  O20   single    1.414  0.020  1.414
 YR3  C16  C17   aromatic  1.392  0.020  1.392
 YR3  O27  C28   single    1.411  0.020  1.411
 YR3  C28  C29   single    1.520  0.020  1.520
 YR3  C29  O32   single    1.406  0.020  1.406
 YR3  C29  C30   single    1.521  0.020  1.521
 YR3  C30  O31   single    1.406  0.020  1.406
 YR3  C1   H1    single    0.930  0.020  1.080
 YR3  C4   H4    single    0.930  0.020  1.080
 YR3  C6   H6    single    0.930  0.020  1.080
 YR3  C9   H9    single    0.970  0.020  1.090
 YR3  C9   H9A   single    0.970  0.020  1.090
 YR3  C10  H10   single    0.970  0.020  1.090
 YR3  C10  H10A  single    0.970  0.020  1.090
 YR3  C11  H11   single    0.970  0.020  1.090
 YR3  C11  H11A  single    0.970  0.020  1.090
 YR3  C11  H11B  single    0.970  0.020  1.090
 YR3  C12  H12   single    0.970  0.020  1.090
 YR3  C12  H12A  single    0.970  0.020  1.090
 YR3  C12  H12B  single    0.970  0.020  1.090
 YR3  C13  H13   single    0.930  0.020  1.080
 YR3  O33  HO33  single    0.850  0.020  0.980
 YR3  C22  H22   single    0.970  0.020  1.090
 YR3  C26  H26   single    0.970  0.020  1.090
 YR3  C26  H26A  single    0.970  0.020  1.090
 YR3  C26  H26B  single    0.970  0.020  1.090
 YR3  C25  H25   single    0.970  0.020  1.090
 YR3  C25  H25A  single    0.970  0.020  1.090
 YR3  C25  H25B  single    0.970  0.020  1.090
 YR3  C24  H24   single    0.970  0.020  1.090
 YR3  C24  H24A  single    0.970  0.020  1.090
 YR3  C24  H24B  single    0.970  0.020  1.090
 YR3  C21  H21   single    0.970  0.020  1.090
 YR3  C21  H21A  single    0.970  0.020  1.090
 YR3  C18  H18   single    0.970  0.020  1.090
 YR3  C18  H18A  single    0.970  0.020  1.090
 YR3  C18  H18B  single    0.970  0.020  1.090
 YR3  C16  H16   single    0.930  0.020  1.080
 YR3  C17  H17   single    0.930  0.020  1.080
 YR3  C19  H19   single    0.970  0.020  1.090
 YR3  C19  H19A  single    0.970  0.020  1.090
 YR3  C19  H19B  single    0.970  0.020  1.090
 YR3  C28  H28   single    0.970  0.020  1.090
 YR3  C28  H28A  single    0.970  0.020  1.090
 YR3  C29  H29   single    0.970  0.020  1.090
 YR3  O32  HO32  single    0.850  0.020  0.980
 YR3  C30  H30   single    0.970  0.020  1.090
 YR3  C30  H30A  single    0.970  0.020  1.090
 YR3  O31  HO31  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
 YR3  H1    C1   C6    118.65  3.000
 YR3  H1    C1   C2    121.29  3.000
 YR3  C6    C1   C2    120.07  3.000
 YR3  O27   C2   C3    115.90  3.000
 YR3  O27   C2   C1    124.34  3.000
 YR3  C3    C2   C1    119.76  3.000
 YR3  C19   C3   C4    121.15  3.000
 YR3  C19   C3   C2    120.44  3.000
 YR3  C4    C3   C2    118.41  3.000
 YR3  H4    C4   C5    119.84  3.000
 YR3  H4    C4   C3    116.91  3.000
 YR3  C5    C4   C3    123.24  3.000
 YR3  C7    C5   C6    121.17  3.000
 YR3  C7    C5   C4    122.01  3.000
 YR3  C6    C5   C4    116.61  3.000
 YR3  H6    C6   C5    119.98  3.000
 YR3  H6    C6   C1    118.11  3.000
 YR3  C5    C6   C1    121.90  3.000
 YR3  C10   C7   C9    105.44  3.000
 YR3  C10   C7   C8    112.48  3.000
 YR3  C9    C7   C8    107.06  3.000
 YR3  C10   C7   C5    107.22  3.000
 YR3  C9    C7   C5    112.66  3.000
 YR3  C8    C7   C5    111.88  3.000
 YR3  C17   C8   C13   116.61  3.000
 YR3  C17   C8   C7    121.99  3.000
 YR3  C13   C8   C7    121.17  3.000
 YR3  H9A   C9   H9    105.19  3.000
 YR3  H9A   C9   C12   108.80  3.000
 YR3  H9    C9   C12   109.49  3.000
 YR3  H9A   C9   C7    106.72  3.000
 YR3  H9    C9   C7    108.95  3.000
 YR3  C12   C9   C7    117.03  3.000
 YR3  H10A  C10  H10   105.06  3.000
 YR3  H10A  C10  C11   108.93  3.000
 YR3  H10   C10  C11   109.31  3.000
 YR3  H10A  C10  C7    106.89  3.000
 YR3  H10   C10  C7    108.58  3.000
 YR3  C11   C10  C7    117.37  3.000
 YR3  H11B  C11  H11A  107.49  3.000
 YR3  H11B  C11  H11   107.29  3.000
 YR3  H11A  C11  H11   107.76  3.000
 YR3  H11B  C11  C10   109.90  3.000
 YR3  H11A  C11  C10   112.11  3.000
 YR3  H11   C11  C10   112.07  3.000
 YR3  H12B  C12  H12A  107.70  3.000
 YR3  H12B  C12  H12   107.32  3.000
 YR3  H12A  C12  H12   107.34  3.000
 YR3  H12B  C12  C9    112.43  3.000
 YR3  H12A  C12  C9    111.85  3.000
 YR3  H12   C12  C9    109.96  3.000
 YR3  H13   C13  C14   117.49  3.000
 YR3  H13   C13  C8    119.20  3.000
 YR3  C14   C13  C8    123.31  3.000
 YR3  C18   C14  C15   120.39  3.000
 YR3  C18   C14  C13   121.20  3.000
 YR3  C15   C14  C13   118.41  3.000
 YR3  C16   C15  O20   124.42  3.000
 YR3  C16   C15  C14   119.68  3.000
 YR3  O20   C15  C14   115.90  3.000
 YR3  HO33  O33  C22   108.85  3.000
 YR3  H22   C22  C21   107.60  3.000
 YR3  H22   C22  C23   106.92  3.000
 YR3  C21   C22  C23   113.28  3.000
 YR3  H22   C22  O33   105.19  3.000
 YR3  C21   C22  O33   110.43  3.000
 YR3  C23   C22  O33   112.89  3.000
 YR3  C24   C23  C25   109.32  3.000
 YR3  C24   C23  C26   109.41  3.000
 YR3  C25   C23  C26   108.01  3.000
 YR3  C24   C23  C22   111.61  3.000
 YR3  C25   C23  C22   109.90  3.000
 YR3  C26   C23  C22   108.52  3.000
 YR3  H26B  C26  H26A  107.67  3.000
 YR3  H26B  C26  H26   107.90  3.000
 YR3  H26A  C26  H26   107.57  3.000
 YR3  H26B  C26  C23   112.26  3.000
 YR3  H26A  C26  C23   110.26  3.000
 YR3  H26   C26  C23   111.01  3.000
 YR3  H25B  C25  H25A  107.51  3.000
 YR3  H25B  C25  H25   107.83  3.000
 YR3  H25A  C25  H25   107.08  3.000
 YR3  H25B  C25  C23   111.32  3.000
 YR3  H25A  C25  C23   109.96  3.000
 YR3  H25   C25  C23   112.92  3.000
 YR3  H24B  C24  H24A  107.12  3.000
 YR3  H24B  C24  H24   107.87  3.000
 YR3  H24A  C24  H24   106.59  3.000
 YR3  H24B  C24  C23   112.24  3.000
 YR3  H24A  C24  C23   110.24  3.000
 YR3  H24   C24  C23   112.49  3.000
 YR3  H21A  C21  H21   107.43  3.000
 YR3  H21A  C21  O20   110.14  3.000
 YR3  H21   C21  O20   110.33  3.000
 YR3  H21A  C21  C22   110.79  3.000
 YR3  H21   C21  C22   110.59  3.000
 YR3  O20   C21  C22   107.58  3.000
 YR3  C21   O20  C15   118.78  3.000
 YR3  H18B  C18  H18A  107.79  3.000
 YR3  H18B  C18  H18   107.71  3.000
 YR3  H18A  C18  H18   106.80  3.000
 YR3  H18B  C18  C14   110.72  3.000
 YR3  H18A  C18  C14   111.82  3.000
 YR3  H18   C18  C14   111.78  3.000
 YR3  H16   C16  C17   118.48  3.000
 YR3  H16   C16  C15   121.38  3.000
 YR3  C17   C16  C15   120.14  3.000
 YR3  H17   C17  C16   117.35  3.000
 YR3  H17   C17  C8    120.80  3.000
 YR3  C16   C17  C8    121.85  3.000
 YR3  H19B  C19  H19A  107.69  3.000
 YR3  H19B  C19  H19   106.88  3.000
 YR3  H19A  C19  H19   107.77  3.000
 YR3  H19B  C19  C3    111.62  3.000
 YR3  H19A  C19  C3    110.71  3.000
 YR3  H19   C19  C3    111.95  3.000
 YR3  C28   O27  C2    119.10  3.000
 YR3  H28A  C28  H28   107.49  3.000
 YR3  H28A  C28  C29   109.65  3.000
 YR3  H28   C28  C29   110.37  3.000
 YR3  H28A  C28  O27   110.84  3.000
 YR3  H28   C28  O27   110.76  3.000
 YR3  C29   C28  O27   107.74  3.000
 YR3  H29   C29  C30   108.23  3.000
 YR3  H29   C29  O32   105.75  3.000
 YR3  C30   C29  O32   112.62  3.000
 YR3  H29   C29  C28   108.09  3.000
 YR3  C30   C29  C28   109.71  3.000
 YR3  O32   C29  C28   112.20  3.000
 YR3  HO32  O32  C29   108.80  3.000
 YR3  H30A  C30  H30   106.62  3.000
 YR3  H30A  C30  O31   111.71  3.000
 YR3  H30   C30  O31   111.66  3.000
 YR3  H30A  C30  C29   108.80  3.000
 YR3  H30   C30  C29   109.28  3.000
 YR3  O31   C30  C29   108.70  3.000
 YR3  HO31  O31  C30   108.12  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
 YR3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 YR3  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 YR3  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 YR3  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 YR3  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 YR3  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 YR3  CONST_07  C15  C14  C13  C8      0.00   0.0  0
 YR3  CONST_08  C15  C16  C17  C8      0.00   0.0  0
 YR3  CONST_09  C16  C17  C8   C13     0.00   0.0  0
 YR3  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 YR3  CONST_11  C17  C8   C13  C14     0.00   0.0  0
 YR3  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 YR3  CONST_13  C19  C3   C2   C1    180.00   0.0  0
 YR3  CONST_14  C7   C5   C6   C1    180.00   0.0  0
 YR3  CONST_15  C7   C5   C4   C3    180.00   0.0  0
 YR3  CONST_16  O27  C2   C3   C4    180.00   0.0  0
 YR3  CONST_17  C19  C3   C4   C5    180.00   0.0  0
 YR3  CONST_18  O27  C2   C1   C6    180.00   0.0  0
 YR3  CONST_19  C14  C13  C8   C7    180.00   0.0  0
 YR3  CONST_20  C16  C17  C8   C7    180.00   0.0  0
 YR3  CONST_21  C18  C14  C13  C8    180.00   0.0  0
 YR3  CONST_22  O20  C15  C14  C13   180.00   0.0  0
 YR3  CONST_23  C17  C16  C15  O20   180.00   0.0  0
 YR3  CONST_24  C16  C15  C14  C18   180.00   0.0  0
 YR3  CONST_25  H6   C6   C1   C2    180.00   0.0  0
 YR3  CONST_26  H4   C4   C3   C2    180.00   0.0  0
 YR3  CONST_27  H1   C1   C2   C3    180.00   0.0  0
 YR3  CONST_28  H16  C16  C17  C8    180.00   0.0  0
 YR3  CONST_29  H17  C17  C8   C13   180.00   0.0  0
 YR3  CONST_30  H13  C13  C14  C15   180.00   0.0  0
 YR3  Var_01    C8   C7   C5   C4   -144.87  30.0  2
 YR3  Var_02    C13  C8   C7   C5     36.26  30.0  2
 YR3  Var_03    C16  C15  O20  C21    -2.15  30.0  2
 YR3  Var_04    H19  C19  C3   C2     60.52  30.0  2
 YR3  Var_05    H18  C18  C14  C13   120.19  30.0  2
 YR3  Var_06    C29  C28  O27  C2   -178.66  30.0  3
 YR3  Var_07    C12  C9   C7   C5    -63.27  30.0  3
 YR3  Var_08    C11  C10  C7   C5     63.21  30.0  3
 YR3  Var_09    C22  C21  O20  C15  -179.63  30.0  1
 YR3  Var_10    H12  C12  C9   C7    176.51  30.0  3
 YR3  Var_11    H11  C11  C10  C7    -65.71  30.0  3
 YR3  Var_12    H26  C26  C23  C22    58.39  30.0  3
 YR3  Var_13    H25  C25  C23  C22    69.45  30.0  3
 YR3  Var_14    H24  C24  C23  C22    59.14  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
 YR3  chir_01  C22  O33  C23  C21  positiv
 YR3  chir_02  C29  C28  O32  C30  negativ

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
 YR3  plan-1  C1   0.020
 YR3  plan-1  C2   0.020
 YR3  plan-1  C3   0.020
 YR3  plan-1  C4   0.020
 YR3  plan-1  C5   0.020
 YR3  plan-1  C6   0.020
 YR3  plan-1  C7   0.020
 YR3  plan-1  C19  0.020
 YR3  plan-1  O27  0.020
 YR3  plan-1  H1   0.020
 YR3  plan-1  H4   0.020
 YR3  plan-1  H6   0.020
 YR3  plan-2  C7   0.020
 YR3  plan-2  C8   0.020
 YR3  plan-2  C13  0.020
 YR3  plan-2  C14  0.020
 YR3  plan-2  C15  0.020
 YR3  plan-2  O20  0.020
 YR3  plan-2  C18  0.020
 YR3  plan-2  C16  0.020
 YR3  plan-2  C17  0.020
 YR3  plan-2  H13  0.020
 YR3  plan-2  H16  0.020
 YR3  plan-2  H17  0.020

