# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:48:37 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: (1~{R},2~{S},3~{R})-5-[(~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3~{a},6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2C(=CCC[C@]12C)\C=C\C3=C[C@@H](O)[C@@H](CCCO)[C@H](O)C3
#
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
 90O  90O  "(1R,2S,3R)-5-[(E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-oxidanylpropyl)cyclohex-4-ene-1,3-diol"
  ligand  81  33  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_90O
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
 90O  C2   C  C1    0  -0.315  -1.3227   3.8713  -1.0671
 90O  C3   C  C     0   0.234  -0.9212   2.7303  -0.4856
 90O  C4   C  CR15  0  -0.339  -1.8687   1.8928   0.3277
 90O  C5   C  CR5   0  -0.050  -3.3584   2.1909   0.0736
 90O  C6   C  CH2   0  -0.432  -3.5463   3.7163   0.0872
 90O  O35  O  OH1   0  -0.677   9.2587  -1.7490   1.8920
 90O  C34  C  CH2   0  -0.136   8.7363  -1.1872   0.7059
 90O  C32  C  CH2   0  -0.409   6.6698  -0.2060  -0.3294
 90O  C27  C  CH1   0  -0.300   5.2514   0.3309  -0.1292
 90O  C26  C  CH1   0   0.102   4.6475   0.9126  -1.4035
 90O  O31  O  OH1   0  -0.676   5.5718   1.8056  -1.9893
 90O  C25  C  CH2   0  -0.569   3.3378   1.6289  -1.0887
 90O  C28  C  CH1   0   0.002   4.2957  -0.7201   0.4385
 90O  O30  O  OH1   0  -0.668   4.4194  -1.9103  -0.3285
 90O  C29  C  C1    0  -0.328   2.8736  -0.2428   0.4562
 90O  C24  C  C     0   0.165   2.4162   0.8174  -0.2249
 90O  C23  C  C1    0  -0.308   1.0198   1.2114  -0.0940
 90O  C22  C  C1    0  -0.308   0.4639   2.3054  -0.6405
 90O  C7   C  CH2   0  -0.434  -1.7091   2.0636   1.8438
 90O  C8   C  CH2   0  -0.451  -3.0209   1.5398   2.4374
 90O  C9   C  CR15  0  -0.187  -4.0877   1.5946   1.3156
 90O  C10  C  CH3   0  -0.680  -3.8387   1.6444  -1.2684
 90O  C1   C  CH2   0  -0.487  -2.7042   4.4260  -0.9667
 90O  C12  C  CH1   0  -0.233  -4.8230   0.2554   1.1215
 90O  C14  C  CH3   0  -0.663  -5.7301  -0.0057   2.3236
 90O  C15  C  CH2   0  -0.443  -3.9188  -0.9593   0.8647
 90O  C16  C  CH2   0  -0.423  -4.6223  -2.0757   0.0989
 90O  C17  C  CH2   0  -0.429  -3.7266  -3.2938  -0.0870
 90O  C18  C  CT    0   0.201  -4.3238  -4.4467  -0.9070
 90O  O21  O  OH1   0  -0.678  -4.6723  -4.0030  -2.2142
 90O  C20  C  CH3   0  -0.664  -3.2978  -5.5765  -0.9975
 90O  C19  C  CH3   0  -0.668  -5.6125  -4.9712  -0.2858
 90O  H1   H  H     0   0.236  -0.6093   4.4369  -1.6602
 90O  H2   H  HCR5  0   0.236  -1.6912   0.8403   0.0783
 90O  H3   H  HCH2  0   0.231  -4.6036   3.9569  -0.0559
 90O  H4   H  HCH2  0   0.232  -3.2797   4.1082   1.0736
 90O  H5   H  HOH1  0   0.451  10.1650  -2.0195   1.7211
 90O  H6   H  HCH2  0   0.186   9.3027  -0.2957   0.4029
 90O  H7   H  HCH2  0   0.187   8.7973  -1.8965  -0.1306
 90O  H8   H  HCH2  0   0.227   6.7313  -1.6947   1.2413
 90O  H9   H  HCH2  0   0.217   7.2243  -0.0847   1.7518
 90O  H10  H  HCH2  0   0.227   7.3035   0.6165  -0.6686
 90O  H11  H  HCH2  0   0.215   6.6805  -0.9474  -1.1336
 90O  H12  H  HCH1  0   0.233   5.2988   1.1358   0.6179
 90O  H13  H  HCH1  0   0.201   4.4377   0.0822  -2.0938
 90O  H14  H  HOH1  0   0.449   5.2091   2.1035  -2.8295
 90O  H15  H  HCH2  0   0.247   3.5645   2.5770  -0.5871
 90O  H16  H  HCH2  0   0.246   2.8349   1.8935  -2.0244
 90O  H17  H  HCH1  0   0.222   4.5929  -0.9223   1.4768
 90O  H18  H  HOH1  0   0.449   3.8489  -2.5792   0.0627
 90O  H19  H  H     0   0.245   2.1819  -0.8119   1.0725
 90O  H20  H  H     0   0.237   0.4151   0.5575   0.5267
 90O  H21  H  H     0   0.240   1.0801   2.9615  -1.2492
 90O  H22  H  HCH2  0   0.235  -0.8379   1.5371   2.2353
 90O  H23  H  HCH2  0   0.222  -1.5646   3.1201   2.0815
 90O  H24  H  HCH2  0   0.229  -2.8880   0.5144   2.7875
 90O  H25  H  HCH2  0   0.232  -3.3222   2.1161   3.3134
 90O  H26  H  HCR5  0   0.218  -4.8720   2.3055   1.6004
 90O  H27  H  HCH3  0   0.234  -3.7268   0.5622  -1.3410
 90O  H28  H  HCH3  0   0.225  -4.8923   1.8790  -1.4350
 90O  H29  H  HCH3  0   0.237  -3.2769   2.0800  -2.0960
 90O  H30  H  HCH2  0   0.247  -2.6481   5.4945  -0.7376
 90O  H31  H  HCH2  0   0.238  -3.1821   4.3772  -1.9525
 90O  H32  H  HCH1  0   0.218  -5.4761   0.3704   0.2484
 90O  H33  H  HCH3  0   0.223  -6.4751   0.7840   2.4392
 90O  H34  H  HCH3  0   0.226  -6.2703  -0.9491   2.2273
 90O  H35  H  HCH3  0   0.220  -5.1539  -0.0550   3.2506
 90O  H36  H  HCH2  0   0.227  -3.0267  -0.6709   0.3038
 90O  H37  H  HCH2  0   0.215  -3.5455  -1.3548   1.8158
 90O  H38  H  HCH2  0   0.219  -5.5375  -2.3626   0.6244
 90O  H39  H  HCH2  0   0.212  -4.9380  -1.6946  -0.8774
 90O  H40  H  HCH2  0   0.216  -2.7921  -2.9793  -0.5700
 90O  H41  H  HCH2  0   0.215  -3.4361  -3.6806   0.8953
 90O  H42  H  HOH1  0   0.439  -3.8764  -3.6606  -2.6354
 90O  H43  H  HCH3  0   0.229  -3.6829  -6.4098  -1.5882
 90O  H44  H  HCH3  0   0.224  -2.3722  -5.2303  -1.4645
 90O  H45  H  HCH3  0   0.222  -3.0429  -5.9565  -0.0072
 90O  H46  H  HCH3  0   0.234  -6.4011  -4.2181  -0.2882
 90O  H47  H  HCH3  0   0.230  -5.9784  -5.8412  -0.8343
 90O  H48  H  HCH3  0   0.223  -5.4438  -5.2752   0.7477
 90O  C33  C  CH2   0  -0.469   7.2859  -0.8060   0.9299

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
 90O  C1   C2   single  1.492  0.020  1.492
 90O  C1   C6   single  1.524  0.020  1.524
 90O  C2   C3   double  1.342  0.020  1.342
 90O  C10  C5   single  1.526  0.020  1.526
 90O  C20  C18  single  1.529  0.020  1.529
 90O  C6   C5   single  1.537  0.020  1.537
 90O  C3   C22  single  1.457  0.020  1.457
 90O  C3   C4   single  1.504  0.020  1.504
 90O  C22  C23  double  1.343  0.020  1.343
 90O  C29  C28  single  1.500  0.020  1.500
 90O  C29  C24  double  1.341  0.020  1.341
 90O  C5   C4   single  1.540  0.020  1.540
 90O  C5   C9   single  1.559  0.020  1.559
 90O  C28  C27  single  1.530  0.020  1.530
 90O  C28  O30  single  1.421  0.020  1.421
 90O  C4   C7   single  1.534  0.020  1.534
 90O  C32  C27  single  1.530  0.020  1.530
 90O  C32  C33  single  1.525  0.020  1.525
 90O  C23  C24  single  1.457  0.020  1.457
 90O  C18  C19  single  1.524  0.020  1.524
 90O  C18  C17  single  1.536  0.020  1.536
 90O  C18  O21  single  1.424  0.020  1.424
 90O  C24  C25  single  1.501  0.020  1.501
 90O  C16  C17  single  1.523  0.020  1.523
 90O  C16  C15  single  1.526  0.020  1.526
 90O  C27  C26  single  1.525  0.020  1.525
 90O  C34  C33  single  1.516  0.020  1.516
 90O  C34  O35  single  1.413  0.020  1.413
 90O  C9   C12  single  1.540  0.020  1.540
 90O  C9   C8   single  1.549  0.020  1.549
 90O  C12  C15  single  1.536  0.020  1.536
 90O  C12  C14  single  1.528  0.020  1.528
 90O  C7   C8   single  1.532  0.020  1.532
 90O  C25  C26  single  1.526  0.020  1.526
 90O  C26  O31  single  1.413  0.020  1.413
 90O  C2   H1   single  0.930  0.020  1.080
 90O  C4   H2   single  0.970  0.020  1.090
 90O  C6   H3   single  0.970  0.020  1.090
 90O  C6   H4   single  0.970  0.020  1.090
 90O  O35  H5   single  0.850  0.020  0.980
 90O  C34  H6   single  0.970  0.020  1.090
 90O  C34  H7   single  0.970  0.020  1.090
 90O  C33  H8   single  0.970  0.020  1.090
 90O  C33  H9   single  0.970  0.020  1.090
 90O  C32  H10  single  0.970  0.020  1.090
 90O  C32  H11  single  0.970  0.020  1.090
 90O  C27  H12  single  0.970  0.020  1.090
 90O  C26  H13  single  0.970  0.020  1.090
 90O  O31  H14  single  0.850  0.020  0.980
 90O  C25  H15  single  0.970  0.020  1.090
 90O  C25  H16  single  0.970  0.020  1.090
 90O  C28  H17  single  0.970  0.020  1.090
 90O  O30  H18  single  0.850  0.020  0.980
 90O  C29  H19  single  0.930  0.020  1.080
 90O  C23  H20  single  0.930  0.020  1.080
 90O  C22  H21  single  0.930  0.020  1.080
 90O  C7   H22  single  0.970  0.020  1.090
 90O  C7   H23  single  0.970  0.020  1.090
 90O  C8   H24  single  0.970  0.020  1.090
 90O  C8   H25  single  0.970  0.020  1.090
 90O  C9   H26  single  0.970  0.020  1.090
 90O  C10  H27  single  0.970  0.020  1.090
 90O  C10  H28  single  0.970  0.020  1.090
 90O  C10  H29  single  0.970  0.020  1.090
 90O  C1   H30  single  0.970  0.020  1.090
 90O  C1   H31  single  0.970  0.020  1.090
 90O  C12  H32  single  0.970  0.020  1.090
 90O  C14  H33  single  0.970  0.020  1.090
 90O  C14  H34  single  0.970  0.020  1.090
 90O  C14  H35  single  0.970  0.020  1.090
 90O  C15  H36  single  0.970  0.020  1.090
 90O  C15  H37  single  0.970  0.020  1.090
 90O  C16  H38  single  0.970  0.020  1.090
 90O  C16  H39  single  0.970  0.020  1.090
 90O  C17  H40  single  0.970  0.020  1.090
 90O  C17  H41  single  0.970  0.020  1.090
 90O  O21  H42  single  0.850  0.020  0.980
 90O  C20  H43  single  0.970  0.020  1.090
 90O  C20  H44  single  0.970  0.020  1.090
 90O  C20  H45  single  0.970  0.020  1.090
 90O  C19  H46  single  0.970  0.020  1.090
 90O  C19  H47  single  0.970  0.020  1.090
 90O  C19  H48  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
 90O  H1   C2   C1   116.81  3.000
 90O  H1   C2   C3   118.85  3.000
 90O  C1   C2   C3   124.33  3.000
 90O  C22  C3   C4   119.61  3.000
 90O  C4   C3   C2   121.29  3.000
 90O  C22  C3   C2   119.10  3.000
 90O  H2   C4   C7   108.35  3.000
 90O  H2   C4   C5   107.75  3.000
 90O  C7   C4   C5   104.01  3.000
 90O  H2   C4   C3   108.04  3.000
 90O  C7   C4   C3   114.02  3.000
 90O  C5   C4   C3   114.36  3.000
 90O  C10  C5   C9   114.60  3.000
 90O  C9   C5   C6   108.38  3.000
 90O  C10  C5   C6   108.94  3.000
 90O  C9   C5   C4   104.30  3.000
 90O  C6   C5   C4   107.99  3.000
 90O  C10  C5   C4   112.33  3.000
 90O  H4   C6   H3   105.94  3.000
 90O  H4   C6   C1   108.77  3.000
 90O  H3   C6   C1   109.94  3.000
 90O  H4   C6   C5   109.49  3.000
 90O  H3   C6   C5   109.60  3.000
 90O  C1   C6   C5   112.86  3.000
 90O  H5   O35  C34  108.14  3.000
 90O  H7   C34  H6   106.57  3.000
 90O  H7   C34  C33  109.15  3.000
 90O  H6   C34  C33  109.26  3.000
 90O  H7   C34  O35  111.23  3.000
 90O  H6   C34  O35  111.32  3.000
 90O  C33  C34  O35  109.25  3.000
 90O  H11  C32  H10  106.05  3.000
 90O  H11  C32  C27  110.07  3.000
 90O  H10  C32  C27  108.32  3.000
 90O  H11  C32  C33  109.66  3.000
 90O  H10  C32  C33  108.56  3.000
 90O  C27  C32  C33  113.87  3.000
 90O  H12  C27  C28  106.13  3.000
 90O  H12  C27  C26  107.80  3.000
 90O  C28  C27  C26  108.95  3.000
 90O  H12  C27  C32  107.82  3.000
 90O  C26  C27  C32  113.05  3.000
 90O  C28  C27  C32  112.75  3.000
 90O  H13  C26  C25  108.68  3.000
 90O  H13  C26  O31  109.99  3.000
 90O  C25  C26  O31  110.52  3.000
 90O  H13  C26  C27  108.17  3.000
 90O  O31  C26  C27  109.18  3.000
 90O  C25  C26  C27  110.27  3.000
 90O  H14  O31  C26  108.12  3.000
 90O  H16  C25  H15  106.08  3.000
 90O  H16  C25  C24  109.90  3.000
 90O  H15  C25  C24  109.34  3.000
 90O  H16  C25  C26  109.36  3.000
 90O  H15  C25  C26  108.84  3.000
 90O  C24  C25  C26  113.08  3.000
 90O  H17  C28  C29  107.68  3.000
 90O  H17  C28  O30  109.41  3.000
 90O  C29  C28  O30  110.81  3.000
 90O  H17  C28  C27  107.95  3.000
 90O  O30  C28  C27  108.70  3.000
 90O  C29  C28  C27  112.21  3.000
 90O  H18  O30  C28  108.13  3.000
 90O  H19  C29  C24  119.00  3.000
 90O  H19  C29  C28  116.31  3.000
 90O  C24  C29  C28  124.69  3.000
 90O  C23  C24  C29  119.69  3.000
 90O  C23  C24  C25  119.60  3.000
 90O  C29  C24  C25  120.68  3.000
 90O  H20  C23  C22  119.51  3.000
 90O  H20  C23  C24  114.99  3.000
 90O  C22  C23  C24  125.48  3.000
 90O  H21  C22  C23  119.00  3.000
 90O  H21  C22  C3   115.00  3.000
 90O  C23  C22  C3   125.99  3.000
 90O  H23  C7   H22  106.45  3.000
 90O  H23  C7   C8   111.07  3.000
 90O  H22  C7   C8   112.32  3.000
 90O  H23  C7   C4   109.66  3.000
 90O  H22  C7   C4   112.59  3.000
 90O  C8   C7   C4   104.82  3.000
 90O  H25  C8   H24  105.80  3.000
 90O  H25  C8   C9   111.88  3.000
 90O  H24  C8   C9   110.44  3.000
 90O  H25  C8   C7   111.53  3.000
 90O  H24  C8   C7   109.95  3.000
 90O  C9   C8   C7   107.28  3.000
 90O  H26  C9   C12  104.78  3.000
 90O  H26  C9   C8   109.12  3.000
 90O  C12  C9   C8   112.92  3.000
 90O  H26  C9   C5   107.08  3.000
 90O  C8   C9   C5   105.57  3.000
 90O  C12  C9   C5   117.10  3.000
 90O  H29  C10  H28  107.17  3.000
 90O  H29  C10  H27  107.03  3.000
 90O  H28  C10  H27  107.57  3.000
 90O  H29  C10  C5   111.22  3.000
 90O  H28  C10  C5   111.15  3.000
 90O  H27  C10  C5   112.43  3.000
 90O  H31  C1   H30  104.72  3.000
 90O  H31  C1   C6   111.10  3.000
 90O  H30  C1   C6   109.77  3.000
 90O  H31  C1   C2   109.06  3.000
 90O  H30  C1   C2   109.25  3.000
 90O  C6   C1   C2   112.64  3.000
 90O  H32  C12  C15  107.49  3.000
 90O  H32  C12  C14  106.91  3.000
 90O  C15  C12  C14  110.23  3.000
 90O  H32  C12  C9   107.07  3.000
 90O  C14  C12  C9   109.44  3.000
 90O  C15  C12  C9   115.32  3.000
 90O  H35  C14  H34  107.27  3.000
 90O  H35  C14  H33  107.61  3.000
 90O  H34  C14  H33  107.26  3.000
 90O  H35  C14  C12  111.23  3.000
 90O  H34  C14  C12  111.84  3.000
 90O  H33  C14  C12  111.39  3.000
 90O  H37  C15  H36  105.24  3.000
 90O  H37  C15  C16  109.19  3.000
 90O  H36  C15  C16  108.18  3.000
 90O  H37  C15  C12  109.94  3.000
 90O  H36  C15  C12  110.97  3.000
 90O  C16  C15  C12  113.02  3.000
 90O  H39  C16  H38  106.18  3.000
 90O  H39  C16  C17  109.82  3.000
 90O  H38  C16  C17  109.93  3.000
 90O  H39  C16  C15  109.02  3.000
 90O  H38  C16  C15  109.67  3.000
 90O  C17  C16  C15  112.04  3.000
 90O  H41  C17  H40  105.66  3.000
 90O  H41  C17  C18  108.48  3.000
 90O  H40  C17  C18  108.13  3.000
 90O  H41  C17  C16  109.21  3.000
 90O  H40  C17  C16  108.97  3.000
 90O  C18  C17  C16  115.90  3.000
 90O  C19  C18  C20  109.72  3.000
 90O  C19  C18  O21  105.94  3.000
 90O  C20  C18  O21  109.89  3.000
 90O  O21  C18  C17  110.57  3.000
 90O  C19  C18  C17  111.69  3.000
 90O  C20  C18  C17  108.99  3.000
 90O  H42  O21  C18  108.06  3.000
 90O  H45  C20  H44  107.47  3.000
 90O  H45  C20  H43  107.92  3.000
 90O  H44  C20  H43  108.01  3.000
 90O  H45  C20  C18  111.13  3.000
 90O  H44  C20  C18  111.08  3.000
 90O  H43  C20  C18  111.06  3.000
 90O  H48  C19  H47  107.81  3.000
 90O  H48  C19  H46  107.85  3.000
 90O  H47  C19  H46  107.87  3.000
 90O  H48  C19  C18  110.58  3.000
 90O  H47  C19  C18  110.67  3.000
 90O  H46  C19  C18  111.91  3.000
 90O  H9   C33  H8   107.04  3.000
 90O  H9   C33  C32  109.75  3.000
 90O  H8   C33  C32  110.50  3.000
 90O  H9   C33  C34  109.29  3.000
 90O  H8   C33  C34  108.85  3.000
 90O  C32  C33  C34  111.31  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
 90O  Var_01  C5   C6   C1   C2    -41.98  30.0  1
 90O  Var_02  C6   C1   C2   C3     11.39  30.0  1
 90O  Var_03  C1   C2   C3   C4      0.54  30.0  1
 90O  Var_04  C9   C8   C7   C4    -21.41  30.0  1
 90O  Var_05  C29  C24  C25  C26    16.29  30.0  1
 90O  Var_06  C28  C29  C24  C25     0.12  30.0  1
 90O  Var_07  C24  C23  C22  C3   -178.13   0.0  2
 90O  Var_08  C23  C22  C3   C2    178.25  30.0  2
 90O  Var_09  C22  C23  C24  C25    -3.35  30.0  2
 90O  Var_10  C27  C32  C33  C34  -174.09  30.0  1
 90O  Var_11  C32  C33  C34  O35  -179.42  30.0  3
 90O  Var_12  C17  C16  C15  C12  -177.35  30.0  1
 90O  Var_13  C18  C17  C16  C15  -177.15  30.0  3
 90O  Var_14  C20  C18  C17  C16   179.83  30.0  1
 90O  Var_15  H43  C20  C18  C17  -179.12  30.0  3
 90O  Var_16  H46  C19  C18  C17    64.29  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
 90O  chir_01  C4   C3   C5   C7   positiv
 90O  chir_02  C5   C4   C6   C9   positiv
 90O  chir_03  C27  C28  C32  C26  negativ
 90O  chir_04  C26  O31  C27  C25  negativ
 90O  chir_05  C28  O30  C27  C29  negativ
 90O  chir_06  C9   C5   C12  C8   negativ
 90O  chir_07  C12  C9   C15  C14  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
 90O  plan-1  C3   0.020
 90O  plan-1  C24  0.020
 90O  plan-1  C23  0.020
 90O  plan-1  C22  0.020
 90O  plan-1  H20  0.020
 90O  plan-1  H21  0.020

