# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 19:38:25 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[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
 YS9  YS9  (1R,3R,7E,17beta)-17-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  86  34  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YS9
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
 YS9  O30  O  OH1   0  -0.680  -6.9883   2.5246   1.7690
 YS9  C27  C  CT    0   0.201  -6.0839   3.1502   0.8668
 YS9  C29  C  CH3   0  -0.678  -6.7865   3.4661  -0.4536
 YS9  C28  C  CH3   0  -0.665  -5.5522   4.4485   1.4760
 YS9  C26  C  CH2   0  -0.417  -4.9185   2.1749   0.6697
 YS9  C25  C  CH2   0  -0.431  -5.2976   0.7764   0.1943
 YS9  C20  C  CH1   0  -0.214  -4.1075  -0.0751  -0.2711
 YS9  C21  C  CH2   0  -0.418  -4.5771  -1.4573  -0.7393
 YS9  C22  C  CH2   0  -0.412  -5.5864  -1.4472  -1.8838
 YS9  C23  C  CH2   0  -0.417  -5.8902  -2.8472  -2.4060
 YS9  C24  C  CH3   0  -0.662  -6.9200  -2.8528  -3.5272
 YS9  C18  C  CH1   0  -0.238  -2.9819  -0.1618   0.7910
 YS9  C19  C  CH3   0  -0.686  -3.4714  -0.8429   2.0686
 YS9  C17  C  CH1   0  -0.175  -1.7045  -0.7925   0.2188
 YS9  C16  C  CH2   0  -0.443  -1.1914  -0.0264  -1.0289
 YS9  C15  C  CH2   0  -0.457   0.3450  -0.1476  -1.0403
 YS9  C13  C  CT    0  -0.058  -0.4521  -0.8905   1.1254
 YS9  C14  C  CH1   0  -0.244   0.6305  -1.1674   0.0503
 YS9  C34  C  CH3   0  -0.680  -0.1921   0.4334   1.8463
 YS9  C12  C  CH2   0  -0.415  -0.4289  -2.0621   2.1102
 YS9  C11  C  CH2   0  -0.434   0.9601  -2.2757   2.7107
 YS9  C10  C  CH2   0  -0.505   2.0588  -2.4109   1.6517
 YS9  C9   C  C     0   0.159   2.0021  -1.3063   0.6307
 YS9  C8   C  C1    0  -0.370   3.0413  -0.5449   0.2517
 YS9  C7   C  C1    0  -0.329   4.4023  -0.6425   0.7494
 YS9  C6   C  C     0   0.115   5.4555   0.0866   0.3489
 YS9  C1   C  CH2   0  -0.512   6.8221  -0.1336   0.9278
 YS9  C2   C  CH1   0  -0.003   7.8348  -0.4645  -0.1689
 YS9  O32  O  OH1   0  -0.664   7.4948  -1.7342  -0.6908
 YS9  C5   C  CH2   0  -0.528   5.4196   1.1473  -0.7130
 YS9  C4   C  CH1   0   0.048   6.4164   0.8205  -1.8321
 YS9  O31  O  OH1   0  -0.665   6.3660   1.8610  -2.7742
 YS9  C3   C  C     0   0.068   7.7838   0.6043  -1.2331
 YS9  C33  C  C2    0  -0.604   8.8584   1.3138  -1.5594
 YS9  H1   H  HOH1  0   0.440  -7.7270   3.1250   1.9134
 YS9  H2   H  HCH3  0   0.227  -7.6031   4.1748  -0.2950
 YS9  H3   H  HCH3  0   0.221  -6.0951   3.9215  -1.1644
 YS9  H4   H  HCH3  0   0.233  -7.2089   2.5750  -0.9181
 YS9  H5   H  HCH3  0   0.228  -5.0627   4.2619   2.4337
 YS9  H6   H  HCH3  0   0.221  -4.8268   4.9232   0.8137
 YS9  H7   H  HCH3  0   0.225  -6.3598   5.1659   1.6440
 YS9  H8   H  HCH2  0   0.214  -4.2263   2.6278  -0.0486
 YS9  H9   H  HCH2  0   0.222  -4.3704   2.1114   1.6153
 YS9  H10  H  HCH2  0   0.211  -5.8497   0.2528   0.9801
 YS9  H11  H  HCH2  0   0.230  -5.9940   0.8614  -0.6431
 YS9  H12  H  HCH1  0   0.216  -3.6916   0.4395  -1.1474
 YS9  H13  H  HCH2  0   0.219  -3.7110  -2.0402  -1.0687
 YS9  H14  H  HCH2  0   0.209  -5.0059  -2.0073   0.1055
 YS9  H15  H  HCH2  0   0.211  -6.5242  -0.9837  -1.5648
 YS9  H16  H  HCH2  0   0.204  -5.2042  -0.8283  -2.7044
 YS9  H17  H  HCH2  0   0.210  -4.9644  -3.3133  -2.7572
 YS9  H18  H  HCH2  0   0.209  -6.2460  -3.4695  -1.5786
 YS9  H19  H  HCH3  0   0.225  -7.1250  -3.8643  -3.8798
 YS9  H20  H  HCH3  0   0.215  -7.8663  -2.4203  -3.1971
 YS9  H21  H  HCH3  0   0.215  -6.5746  -2.2702  -4.3835
 YS9  H22  H  HCH1  0   0.222  -2.7197   0.8702   1.0501
 YS9  H23  H  HCH3  0   0.231  -2.7817  -0.6836   2.8959
 YS9  H24  H  HCH3  0   0.233  -4.4369  -0.4464   2.3860
 YS9  H25  H  HCH3  0   0.217  -3.5849  -1.9211   1.9403
 YS9  H26  H  HCH1  0   0.212  -1.9310  -1.8243  -0.0789
 YS9  H27  H  HCH2  0   0.230  -1.6336  -0.4268  -1.9425
 YS9  H28  H  HCH2  0   0.221  -1.4944   1.0227  -0.9774
 YS9  H29  H  HCH2  0   0.234   0.7367  -0.4598  -2.0094
 YS9  H30  H  HCH2  0   0.221   0.8085   0.8137  -0.8071
 YS9  H31  H  HCH1  0   0.230   0.3726  -2.1572  -0.3593
 YS9  H32  H  HCH3  0   0.230  -0.9427   0.6072   2.6196
 YS9  H33  H  HCH3  0   0.235   0.7845   0.4497   2.3316
 YS9  H34  H  HCH3  0   0.231  -0.2249   1.2880   1.1682
 YS9  H35  H  HCH2  0   0.231  -1.1455  -1.9188   2.9196
 YS9  H36  H  HCH2  0   0.210  -0.7394  -2.9704   1.5809
 YS9  H37  H  HCH2  0   0.221   1.2038  -1.4473   3.3812
 YS9  H38  H  HCH2  0   0.233   0.9544  -3.1732   3.3339
 YS9  H39  H  HCH2  0   0.244   3.0303  -2.4733   2.1419
 YS9  H40  H  HCH2  0   0.231   1.9194  -3.3639   1.1265
 YS9  H41  H  H     0   0.229   2.8586   0.2032  -0.5123
 YS9  H42  H  H     0   0.231   4.5896  -1.3828   1.5211
 YS9  H43  H  HCH2  0   0.248   7.1695   0.7783   1.4256
 YS9  H44  H  HCH2  0   0.253   6.8141  -0.9274   1.6783
 YS9  H45  H  HCH1  0   0.226   8.8398  -0.4798   0.2732
 YS9  H46  H  HOH1  0   0.451   8.1427  -1.9609  -1.3657
 YS9  H47  H  HCH2  0   0.256   4.4269   1.2675  -1.1460
 YS9  H48  H  HCH2  0   0.244   5.7032   2.1119  -0.2742
 YS9  H49  H  HCH1  0   0.220   6.0936  -0.1267  -2.2873
 YS9  H50  H  HOH1  0   0.454   6.8702   1.5949  -3.5498
 YS9  H51  H  H     0   0.238   8.8363   2.1088  -2.2930
 YS9  H52  H  H     0   0.240   9.8150   1.1221  -1.0887

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
 YS9  C33  C3   double  1.328  0.020  1.328
 YS9  O31  C4   single  1.405  0.020  1.405
 YS9  C3   C4   single  1.508  0.020  1.508
 YS9  C3   C2   single  1.509  0.020  1.509
 YS9  C4   C5   single  1.534  0.020  1.534
 YS9  C2   O32  single  1.414  0.020  1.414
 YS9  C2   C1   single  1.529  0.020  1.529
 YS9  C5   C6   single  1.501  0.020  1.501
 YS9  C1   C6   single  1.500  0.020  1.500
 YS9  C6   C7   double  1.342  0.020  1.342
 YS9  C7   C8   single  1.452  0.020  1.452
 YS9  C8   C9   double  1.343  0.020  1.343
 YS9  C9   C14  single  1.496  0.020  1.496
 YS9  C9   C10  single  1.505  0.020  1.505
 YS9  C15  C14  single  1.520  0.020  1.520
 YS9  C15  C16  single  1.541  0.020  1.541
 YS9  C34  C13  single  1.530  0.020  1.530
 YS9  C14  C13  single  1.551  0.020  1.551
 YS9  C16  C17  single  1.551  0.020  1.551
 YS9  C10  C11  single  1.532  0.020  1.532
 YS9  C13  C17  single  1.549  0.020  1.549
 YS9  C13  C12  single  1.531  0.020  1.531
 YS9  C28  C27  single  1.529  0.020  1.529
 YS9  C11  C12  single  1.528  0.020  1.528
 YS9  C17  C18  single  1.535  0.020  1.535
 YS9  C26  C27  single  1.532  0.020  1.532
 YS9  C26  C25  single  1.525  0.020  1.525
 YS9  C18  C20  single  1.550  0.020  1.550
 YS9  C18  C19  single  1.528  0.020  1.528
 YS9  C27  O30  single  1.422  0.020  1.422
 YS9  C27  C29  single  1.529  0.020  1.529
 YS9  C20  C25  single  1.536  0.020  1.536
 YS9  C20  C21  single  1.533  0.020  1.533
 YS9  C24  C23  single  1.522  0.020  1.522
 YS9  C23  C22  single  1.525  0.020  1.525
 YS9  C21  C22  single  1.526  0.020  1.526
 YS9  O30  H1   single  0.850  0.020  0.980
 YS9  C29  H2   single  0.970  0.020  1.090
 YS9  C29  H3   single  0.970  0.020  1.090
 YS9  C29  H4   single  0.970  0.020  1.090
 YS9  C28  H5   single  0.970  0.020  1.090
 YS9  C28  H6   single  0.970  0.020  1.090
 YS9  C28  H7   single  0.970  0.020  1.090
 YS9  C26  H8   single  0.970  0.020  1.090
 YS9  C26  H9   single  0.970  0.020  1.090
 YS9  C25  H10  single  0.970  0.020  1.090
 YS9  C25  H11  single  0.970  0.020  1.090
 YS9  C20  H12  single  0.970  0.020  1.090
 YS9  C21  H13  single  0.970  0.020  1.090
 YS9  C21  H14  single  0.970  0.020  1.090
 YS9  C22  H15  single  0.970  0.020  1.090
 YS9  C22  H16  single  0.970  0.020  1.090
 YS9  C23  H17  single  0.970  0.020  1.090
 YS9  C23  H18  single  0.970  0.020  1.090
 YS9  C24  H19  single  0.970  0.020  1.090
 YS9  C24  H20  single  0.970  0.020  1.090
 YS9  C24  H21  single  0.970  0.020  1.090
 YS9  C18  H22  single  0.970  0.020  1.090
 YS9  C19  H23  single  0.970  0.020  1.090
 YS9  C19  H24  single  0.970  0.020  1.090
 YS9  C19  H25  single  0.970  0.020  1.090
 YS9  C17  H26  single  0.970  0.020  1.090
 YS9  C16  H27  single  0.970  0.020  1.090
 YS9  C16  H28  single  0.970  0.020  1.090
 YS9  C15  H29  single  0.970  0.020  1.090
 YS9  C15  H30  single  0.970  0.020  1.090
 YS9  C14  H31  single  0.970  0.020  1.090
 YS9  C34  H32  single  0.970  0.020  1.090
 YS9  C34  H33  single  0.970  0.020  1.090
 YS9  C34  H34  single  0.970  0.020  1.090
 YS9  C12  H35  single  0.970  0.020  1.090
 YS9  C12  H36  single  0.970  0.020  1.090
 YS9  C11  H37  single  0.970  0.020  1.090
 YS9  C11  H38  single  0.970  0.020  1.090
 YS9  C10  H39  single  0.970  0.020  1.090
 YS9  C10  H40  single  0.970  0.020  1.090
 YS9  C8   H41  single  0.930  0.020  1.080
 YS9  C7   H42  single  0.930  0.020  1.080
 YS9  C1   H43  single  0.970  0.020  1.090
 YS9  C1   H44  single  0.970  0.020  1.090
 YS9  C2   H45  single  0.970  0.020  1.090
 YS9  O32  H46  single  0.850  0.020  0.980
 YS9  C5   H47  single  0.970  0.020  1.090
 YS9  C5   H48  single  0.970  0.020  1.090
 YS9  C4   H49  single  0.970  0.020  1.090
 YS9  O31  H50  single  0.850  0.020  0.980
 YS9  C33  H51  single  0.930  0.020  1.080
 YS9  C33  H52  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
 YS9  H1   O30  C27  107.98  3.000
 YS9  C26  C27  C28  109.09  3.000
 YS9  C26  C27  C29  111.71  3.000
 YS9  C28  C27  C29  109.17  3.000
 YS9  C29  C27  O30  110.27  3.000
 YS9  C26  C27  O30  106.57  3.000
 YS9  C28  C27  O30  109.99  3.000
 YS9  H4   C29  H3   108.00  3.000
 YS9  H4   C29  H2   107.61  3.000
 YS9  H3   C29  H2   107.30  3.000
 YS9  H4   C29  C27  112.16  3.000
 YS9  H3   C29  C27  110.96  3.000
 YS9  H2   C29  C27  110.62  3.000
 YS9  H7   C28  H6   107.40  3.000
 YS9  H7   C28  H5   107.97  3.000
 YS9  H6   C28  H5   107.99  3.000
 YS9  H7   C28  C27  111.18  3.000
 YS9  H6   C28  C27  111.02  3.000
 YS9  H5   C28  C27  111.12  3.000
 YS9  H9   C26  H8   105.91  3.000
 YS9  H9   C26  C25  109.91  3.000
 YS9  H8   C26  C25  109.38  3.000
 YS9  H9   C26  C27  107.86  3.000
 YS9  H8   C26  C27  107.56  3.000
 YS9  C25  C26  C27  115.76  3.000
 YS9  H11  C25  H10  105.44  3.000
 YS9  H11  C25  C20  107.75  3.000
 YS9  H10  C25  C20  110.09  3.000
 YS9  H11  C25  C26  109.03  3.000
 YS9  H10  C25  C26  109.91  3.000
 YS9  C20  C25  C26  114.22  3.000
 YS9  H12  C20  C18  107.34  3.000
 YS9  H12  C20  C21  107.15  3.000
 YS9  C18  C20  C21  112.41  3.000
 YS9  H12  C20  C25  106.00  3.000
 YS9  C21  C20  C25  110.80  3.000
 YS9  C18  C20  C25  112.72  3.000
 YS9  H14  C21  H13  105.92  3.000
 YS9  H14  C21  C22  108.83  3.000
 YS9  H13  C21  C22  107.52  3.000
 YS9  H14  C21  C20  109.70  3.000
 YS9  H13  C21  C20  109.25  3.000
 YS9  C22  C21  C20  115.20  3.000
 YS9  H16  C22  H15  106.14  3.000
 YS9  H16  C22  C23  109.35  3.000
 YS9  H15  C22  C23  108.56  3.000
 YS9  H16  C22  C21  109.54  3.000
 YS9  H15  C22  C21  110.56  3.000
 YS9  C23  C22  C21  112.50  3.000
 YS9  H18  C23  H17  105.98  3.000
 YS9  H18  C23  C24  109.55  3.000
 YS9  H17  C23  C24  109.53  3.000
 YS9  H18  C23  C22  109.14  3.000
 YS9  H17  C23  C22  109.42  3.000
 YS9  C24  C23  C22  112.98  3.000
 YS9  H21  C24  H20  107.46  3.000
 YS9  H21  C24  H19  107.51  3.000
 YS9  H20  C24  H19  107.59  3.000
 YS9  H21  C24  C23  111.21  3.000
 YS9  H20  C24  C23  111.24  3.000
 YS9  H19  C24  C23  111.63  3.000
 YS9  H22  C18  C17  106.02  3.000
 YS9  H22  C18  C19  107.37  3.000
 YS9  C17  C18  C19  113.26  3.000
 YS9  H22  C18  C20  106.44  3.000
 YS9  C19  C18  C20  111.42  3.000
 YS9  C17  C18  C20  111.83  3.000
 YS9  H25  C19  H24  107.52  3.000
 YS9  H25  C19  H23  107.43  3.000
 YS9  H24  C19  H23  106.64  3.000
 YS9  H25  C19  C18  112.04  3.000
 YS9  H24  C19  C18  111.39  3.000
 YS9  H23  C19  C18  111.54  3.000
 YS9  H26  C17  C13  105.43  3.000
 YS9  H26  C17  C16  108.32  3.000
 YS9  C13  C17  C16  103.56  3.000
 YS9  H26  C17  C18  108.40  3.000
 YS9  C13  C17  C18  118.72  3.000
 YS9  C16  C17  C18  111.84  3.000
 YS9  H28  C16  H27  106.21  3.000
 YS9  H28  C16  C15  110.62  3.000
 YS9  H27  C16  C15  111.66  3.000
 YS9  H28  C16  C17  110.14  3.000
 YS9  H27  C16  C17  110.98  3.000
 YS9  C15  C16  C17  107.27  3.000
 YS9  H30  C15  H29  106.80  3.000
 YS9  H30  C15  C14  110.95  3.000
 YS9  H29  C15  C14  112.20  3.000
 YS9  H30  C15  C16  110.63  3.000
 YS9  H29  C15  C16  112.77  3.000
 YS9  C14  C15  C16  103.57  3.000
 YS9  C12  C13  C34  110.89  3.000
 YS9  C12  C13  C14  107.39  3.000
 YS9  C34  C13  C14  111.26  3.000
 YS9  C12  C13  C17  115.92  3.000
 YS9  C14  C13  C17   99.79  3.000
 YS9  C34  C13  C17  111.00  3.000
 YS9  H31  C14  C9   105.98  3.000
 YS9  H31  C14  C13  104.76  3.000
 YS9  C9   C14  C13  112.81  3.000
 YS9  H31  C14  C15  106.98  3.000
 YS9  C13  C14  C15  104.27  3.000
 YS9  C9   C14  C15  120.86  3.000
 YS9  H34  C34  H33  106.96  3.000
 YS9  H34  C34  H32  107.14  3.000
 YS9  H33  C34  H32  107.34  3.000
 YS9  H34  C34  C13  112.32  3.000
 YS9  H33  C34  C13  112.02  3.000
 YS9  H32  C34  C13  110.78  3.000
 YS9  H36  C12  H35  106.32  3.000
 YS9  H36  C12  C11  109.35  3.000
 YS9  H35  C12  C11  108.90  3.000
 YS9  H36  C12  C13  108.62  3.000
 YS9  H35  C12  C13  111.53  3.000
 YS9  C11  C12  C13  111.94  3.000
 YS9  H38  C11  H37  105.89  3.000
 YS9  H38  C11  C10  109.00  3.000
 YS9  H37  C11  C10  109.33  3.000
 YS9  H38  C11  C12  109.52  3.000
 YS9  H37  C11  C12  109.74  3.000
 YS9  C10  C11  C12  113.11  3.000
 YS9  H40  C10  H39  106.19  3.000
 YS9  H40  C10  C9   107.94  3.000
 YS9  H39  C10  C9   112.37  3.000
 YS9  H40  C10  C11  108.45  3.000
 YS9  H39  C10  C11  109.48  3.000
 YS9  C9   C10  C11  112.15  3.000
 YS9  C8   C9   C10  125.34  3.000
 YS9  C10  C9   C14  111.46  3.000
 YS9  C8   C9   C14  123.19  3.000
 YS9  H41  C8   C7   116.45  3.000
 YS9  H41  C8   C9   117.35  3.000
 YS9  C7   C8   C9   126.18  3.000
 YS9  H42  C7   C6   116.56  3.000
 YS9  H42  C7   C8   116.81  3.000
 YS9  C6   C7   C8   126.63  3.000
 YS9  C5   C6   C1   113.48  3.000
 YS9  C1   C6   C7   121.33  3.000
 YS9  C5   C6   C7   125.18  3.000
 YS9  H44  C1   H43  107.16  3.000
 YS9  H44  C1   C2   109.90  3.000
 YS9  H43  C1   C2   107.22  3.000
 YS9  H44  C1   C6   111.41  3.000
 YS9  H43  C1   C6   110.00  3.000
 YS9  C2   C1   C6   110.99  3.000
 YS9  H45  C2   C3   108.94  3.000
 YS9  H45  C2   O32  110.86  3.000
 YS9  C3   C2   O32  111.56  3.000
 YS9  H45  C2   C1   108.69  3.000
 YS9  O32  C2   C1   107.44  3.000
 YS9  C3   C2   C1   109.28  3.000
 YS9  H46  O32  C2   107.96  3.000
 YS9  H48  C5   H47  107.30  3.000
 YS9  H48  C5   C4   108.13  3.000
 YS9  H47  C5   C4   109.00  3.000
 YS9  H48  C5   C6   109.40  3.000
 YS9  H47  C5   C6   112.38  3.000
 YS9  C4   C5   C6   110.49  3.000
 YS9  H49  C4   C3   107.89  3.000
 YS9  H49  C4   O31  110.48  3.000
 YS9  C3   C4   O31  113.89  3.000
 YS9  H49  C4   C5   107.15  3.000
 YS9  C3   C4   C5   109.27  3.000
 YS9  O31  C4   C5   107.96  3.000
 YS9  H50  O31  C4   108.48  3.000
 YS9  C33  C3   C4   124.00  3.000
 YS9  C4   C3   C2   114.34  3.000
 YS9  C33  C3   C2   121.62  3.000
 YS9  H52  C33  H51  116.28  3.000
 YS9  H52  C33  C3   120.87  3.000
 YS9  H51  C33  C3   122.85  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
 YS9  Var_01  C14  C15  C16  C17     9.42  30.0  1
 YS9  Var_02  C10  C11  C12  C13   -53.04  30.0  1
 YS9  Var_03  C11  C10  C9   C14   -51.59  30.0  1
 YS9  Var_04  C9   C10  C11  C12    49.66  30.0  1
 YS9  Var_05  C4   C5   C6   C1     55.95  30.0  1
 YS9  Var_06  C5   C6   C1   C2    -55.80  30.0  1
 YS9  Var_07  C7   C8   C9   C14  -178.61  30.0  2
 YS9  Var_08  C6   C7   C8   C9    177.88  30.0  1
 YS9  Var_09  H51  C33  C3   C2   -177.70  30.0  2
 YS9  Var_10  C25  C26  C27  O30    55.60  30.0  1
 YS9  Var_11  C20  C25  C26  C27   167.88  30.0  3
 YS9  Var_12  C23  C22  C21  C20   173.46  30.0  3
 YS9  Var_13  C24  C23  C22  C21   178.69  30.0  1
 YS9  Var_14  H5   C28  C27  O30    57.60  30.0  3
 YS9  Var_15  H2   C29  C27  O30    62.61  30.0  3
 YS9  Var_16  H19  C24  C23  C22  -179.66  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
 YS9  chir_01  C20  C18  C25  C21  positiv
 YS9  chir_02  C18  C19  C20  C17  positiv
 YS9  chir_03  C17  C18  C13  C16  positiv
 YS9  chir_04  C13  C14  C17  C12  negativ
 YS9  chir_05  C14  C9   C15  C13  positiv
 YS9  chir_06  C2   O32  C1   C3   positiv
 YS9  chir_07  C4   O31  C5   C3   positiv

