# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 20:01:44 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[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
 YSL  YSL  (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol  ligand  83  33  .  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_YSL
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
 YSL  O33  O  OH1   0  -0.677   -5.2200  -3.6350  -3.3640
 YSL  C26  C  CH2   0  -0.142   -4.2561  -2.7668  -2.8022
 YSL  C25  C  CH2   0  -0.456   -4.9759  -1.7011  -1.9955
 YSL  C20  C  CH1   0  -0.238   -4.0589  -0.8735  -1.0855
 YSL  C21  C  CH2   0  -0.418   -4.8639   0.1739  -0.3086
 YSL  C22  C  CH2   0  -0.419   -5.8657  -0.4031   0.6869
 YSL  C23  C  CH2   0  -0.409   -6.5976   0.6740   1.4771
 YSL  C24  C  CH2   0  -0.407   -7.5969   0.1088   2.4789
 YSL  C31  C  CH2   0  -0.418   -8.3475   1.1814   3.2575
 YSL  C32  C  CH3   0  -0.663   -9.3403   0.6017   4.2557
 YSL  C18  C  CH1   0  -0.236   -2.8511  -0.2596  -1.8374
 YSL  C19  C  CH3   0  -0.682   -3.3003   0.7575  -2.8852
 YSL  C17  C  CH1   0  -0.179   -1.7987   0.2975  -0.8661
 YSL  C13  C  CT    0  -0.051   -0.4466   0.7825  -1.4463
 YSL  C34  C  CH3   0  -0.681    0.1356  -0.2513  -2.4134
 YSL  C12  C  CH2   0  -0.418   -0.4418   2.1781  -2.0743
 YSL  C11  C  CH2   0  -0.435    0.9800   2.6804  -2.3271
 YSL  C10  C  CH2   0  -0.505    1.8583   2.6301  -1.0710
 YSL  C9   C  C     0   0.158    1.8024   1.2866  -0.3958
 YSL  C14  C  CH1   0  -0.245    0.3916   0.8555  -0.1443
 YSL  C15  C  CH2   0  -0.455    0.0950  -0.4575   0.5620
 YSL  C16  C  CH2   0  -0.449   -1.3788  -0.7362   0.2104
 YSL  C8   C  C1    0  -0.369    2.8636   0.5449  -0.0383
 YSL  C7   C  C1    0  -0.329    4.2599   0.8744  -0.2577
 YSL  C6   C  C     0   0.116    5.3246   0.1460   0.1136
 YSL  C5   C  CH2   0  -0.511    6.7198   0.6035  -0.1967
 YSL  C4   C  CH1   0  -0.002    7.5653   0.6973   1.0722
 YSL  O31  O  OH1   0  -0.664    7.0410   1.7543   1.8524
 YSL  C3   C  C     0   0.066    7.5019  -0.6191   1.8069
 YSL  C33  C  C2    0  -0.605    8.5958  -1.3261   2.0682
 YSL  C2   C  CH1   0   0.048    6.1044  -1.0713   2.1505
 YSL  O32  O  OH1   0  -0.665    6.0510  -2.3284   2.7747
 YSL  C1   C  CH2   0  -0.527    5.2699  -1.1519   0.8658
 YSL  H1   H  HOH1  0   0.451   -4.7593  -4.2770  -3.9112
 YSL  H2   H  HCH2  0   0.186   -3.5638  -3.3119  -2.1443
 YSL  H3   H  HCH2  0   0.191   -3.6444  -2.3062  -3.5880
 YSL  H4   H  HCH2  0   0.215   -5.5427  -1.0474  -2.6665
 YSL  H5   H  HCH2  0   0.234   -5.7147  -2.2057  -1.3672
 YSL  H6   H  HCH1  0   0.224   -3.6472  -1.5743  -0.3509
 YSL  H7   H  HCH2  0   0.223   -4.1753   0.8202   0.2449
 YSL  H8   H  HCH2  0   0.211   -5.3923   0.8294  -1.0098
 YSL  H9   H  HCH2  0   0.214   -6.6044  -1.0239   0.1710
 YSL  H10  H  HCH2  0   0.206   -5.3421  -1.0706   1.3809
 YSL  H11  H  HCH2  0   0.206   -5.8682   1.2991   2.0043
 YSL  H12  H  HCH2  0   0.206   -7.1192   1.3402   0.7807
 YSL  H13  H  HCH2  0   0.205   -8.3182  -0.5262   1.9523
 YSL  H14  H  HCH2  0   0.206   -7.0736  -0.5490   3.1819
 YSL  H15  H  HCH2  0   0.210   -7.6281   1.8173   3.7827
 YSL  H16  H  HCH2  0   0.210   -8.8728   1.8357   2.5549
 YSL  H17  H  HCH3  0   0.216   -8.8368  -0.0278   4.9921
 YSL  H18  H  HCH3  0   0.226   -9.8701   1.3852   4.7985
 YSL  H19  H  HCH3  0   0.215  -10.0881  -0.0160   3.7543
 YSL  H20  H  HCH1  0   0.220   -2.3653  -1.0849  -2.3691
 YSL  H21  H  HCH3  0   0.231   -2.5216   0.9447  -3.6236
 YSL  H22  H  HCH3  0   0.232   -4.1724   0.4017  -3.4362
 YSL  H23  H  HCH3  0   0.218   -3.5646   1.7168  -2.4368
 YSL  H24  H  HCH1  0   0.213   -2.2291   1.1659  -0.3517
 YSL  H25  H  HCH3  0   0.228   -0.3818  -0.2264  -3.3744
 YSL  H26  H  HCH3  0   0.236    1.1938  -0.0764  -2.6088
 YSL  H27  H  HCH3  0   0.231    0.0495  -1.2685  -2.0276
 YSL  H28  H  HCH2  0   0.231   -1.0004   2.1942  -3.0111
 YSL  H29  H  HCH2  0   0.211   -0.9548   2.8716  -1.3966
 YSL  H30  H  HCH2  0   0.222    1.4467   2.0903  -3.1202
 YSL  H31  H  HCH2  0   0.233    0.9443   3.7080  -2.6965
 YSL  H32  H  HCH2  0   0.244    2.8759   2.9289  -1.3224
 YSL  H33  H  HCH2  0   0.231    1.4834   3.3768  -0.3601
 YSL  H34  H  HCH1  0   0.231   -0.0752   1.6565   0.4507
 YSL  H35  H  HCH2  0   0.222    0.7325  -1.2598   0.1843
 YSL  H36  H  HCH2  0   0.234    0.2698  -0.3963   1.6374
 YSL  H37  H  HCH2  0   0.233   -2.0243  -0.6681   1.0875
 YSL  H38  H  HCH2  0   0.222   -1.4933  -1.7547  -0.1697
 YSL  H39  H  H     0   0.230    2.6589  -0.3956   0.4613
 YSL  H40  H  H     0   0.230    4.4704   1.7984  -0.7869
 YSL  H41  H  HCH2  0   0.248    7.2088  -0.1147  -0.8644
 YSL  H42  H  HCH2  0   0.252    6.7158   1.5662  -0.7134
 YSL  H43  H  HCH1  0   0.226    8.6070   0.8996   0.7906
 YSL  H44  H  HOH1  0   0.451    7.5743   1.8268   2.6505
 YSL  H45  H  H     0   0.241    9.5755  -0.9582   1.7886
 YSL  H46  H  H     0   0.238    8.5689  -2.2905   2.5588
 YSL  H47  H  HCH1  0   0.220    5.6476  -0.3045   2.7926
 YSL  H48  H  HOH1  0   0.454    6.4642  -2.2566   3.6413
 YSL  H49  H  HCH2  0   0.256    4.2502  -1.4416   1.1196
 YSL  H50  H  HCH2  0   0.244    5.6908  -1.9501   0.2423

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
 YSL  C24  C31  single  1.523  0.020  1.523
 YSL  C24  C23  single  1.524  0.020  1.524
 YSL  C32  C31  single  1.523  0.020  1.523
 YSL  C23  C22  single  1.523  0.020  1.523
 YSL  C22  C21  single  1.526  0.020  1.526
 YSL  C21  C20  single  1.533  0.020  1.533
 YSL  C25  C20  single  1.534  0.020  1.534
 YSL  C25  C26  single  1.518  0.020  1.518
 YSL  C19  C18  single  1.528  0.020  1.528
 YSL  C20  C18  single  1.550  0.020  1.550
 YSL  C18  C17  single  1.537  0.020  1.537
 YSL  O33  C26  single  1.414  0.020  1.414
 YSL  C12  C11  single  1.529  0.020  1.529
 YSL  C12  C13  single  1.530  0.020  1.530
 YSL  C17  C13  single  1.549  0.020  1.549
 YSL  C17  C16  single  1.550  0.020  1.550
 YSL  C11  C10  single  1.534  0.020  1.534
 YSL  C13  C14  single  1.550  0.020  1.550
 YSL  C13  C34  single  1.531  0.020  1.531
 YSL  C16  C15  single  1.541  0.020  1.541
 YSL  C14  C15  single  1.520  0.020  1.520
 YSL  C14  C9   single  1.496  0.020  1.496
 YSL  C10  C9   single  1.505  0.020  1.505
 YSL  C9   C8   double  1.343  0.020  1.343
 YSL  C8   C7   single  1.451  0.020  1.451
 YSL  C7   C6   double  1.342  0.020  1.342
 YSL  C6   C5   single  1.501  0.020  1.501
 YSL  C6   C1   single  1.501  0.020  1.501
 YSL  C5   C4   single  1.528  0.020  1.528
 YSL  C1   C2   single  1.534  0.020  1.534
 YSL  O31  C4   single  1.414  0.020  1.414
 YSL  C4   C3   single  1.509  0.020  1.509
 YSL  C2   C3   single  1.508  0.020  1.508
 YSL  C2   O32  single  1.405  0.020  1.405
 YSL  C3   C33  double  1.328  0.020  1.328
 YSL  O33  H1   single  0.850  0.020  0.980
 YSL  C26  H2   single  0.970  0.020  1.090
 YSL  C26  H3   single  0.970  0.020  1.090
 YSL  C25  H4   single  0.970  0.020  1.090
 YSL  C25  H5   single  0.970  0.020  1.090
 YSL  C20  H6   single  0.970  0.020  1.090
 YSL  C21  H7   single  0.970  0.020  1.090
 YSL  C21  H8   single  0.970  0.020  1.090
 YSL  C22  H9   single  0.970  0.020  1.090
 YSL  C22  H10  single  0.970  0.020  1.090
 YSL  C23  H11  single  0.970  0.020  1.090
 YSL  C23  H12  single  0.970  0.020  1.090
 YSL  C24  H13  single  0.970  0.020  1.090
 YSL  C24  H14  single  0.970  0.020  1.090
 YSL  C31  H15  single  0.970  0.020  1.090
 YSL  C31  H16  single  0.970  0.020  1.090
 YSL  C32  H17  single  0.970  0.020  1.090
 YSL  C32  H18  single  0.970  0.020  1.090
 YSL  C32  H19  single  0.970  0.020  1.090
 YSL  C18  H20  single  0.970  0.020  1.090
 YSL  C19  H21  single  0.970  0.020  1.090
 YSL  C19  H22  single  0.970  0.020  1.090
 YSL  C19  H23  single  0.970  0.020  1.090
 YSL  C17  H24  single  0.970  0.020  1.090
 YSL  C34  H25  single  0.970  0.020  1.090
 YSL  C34  H26  single  0.970  0.020  1.090
 YSL  C34  H27  single  0.970  0.020  1.090
 YSL  C12  H28  single  0.970  0.020  1.090
 YSL  C12  H29  single  0.970  0.020  1.090
 YSL  C11  H30  single  0.970  0.020  1.090
 YSL  C11  H31  single  0.970  0.020  1.090
 YSL  C10  H32  single  0.970  0.020  1.090
 YSL  C10  H33  single  0.970  0.020  1.090
 YSL  C14  H34  single  0.970  0.020  1.090
 YSL  C15  H35  single  0.970  0.020  1.090
 YSL  C15  H36  single  0.970  0.020  1.090
 YSL  C16  H37  single  0.970  0.020  1.090
 YSL  C16  H38  single  0.970  0.020  1.090
 YSL  C8   H39  single  0.930  0.020  1.080
 YSL  C7   H40  single  0.930  0.020  1.080
 YSL  C5   H41  single  0.970  0.020  1.090
 YSL  C5   H42  single  0.970  0.020  1.090
 YSL  C4   H43  single  0.970  0.020  1.090
 YSL  O31  H44  single  0.850  0.020  0.980
 YSL  C33  H45  single  0.930  0.020  1.080
 YSL  C33  H46  single  0.930  0.020  1.080
 YSL  C2   H47  single  0.970  0.020  1.090
 YSL  O32  H48  single  0.850  0.020  0.980
 YSL  C1   H49  single  0.970  0.020  1.090
 YSL  C1   H50  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
 YSL  H1   O33  C26  108.04  3.000
 YSL  H3   C26  H2   106.60  3.000
 YSL  H3   C26  C25  110.50  3.000
 YSL  H2   C26  C25  109.18  3.000
 YSL  H3   C26  O33  110.69  3.000
 YSL  H2   C26  O33  111.25  3.000
 YSL  C25  C26  O33  108.60  3.000
 YSL  H5   C25  H4   106.14  3.000
 YSL  H5   C25  C20  108.18  3.000
 YSL  H4   C25  C20  110.54  3.000
 YSL  H5   C25  C26  107.57  3.000
 YSL  H4   C25  C26  109.81  3.000
 YSL  C20  C25  C26  114.23  3.000
 YSL  H6   C20  C18  106.61  3.000
 YSL  H6   C20  C21  107.14  3.000
 YSL  C18  C20  C21  112.62  3.000
 YSL  H6   C20  C25  106.10  3.000
 YSL  C18  C20  C25  113.06  3.000
 YSL  C21  C20  C25  110.82  3.000
 YSL  H8   C21  H7   105.89  3.000
 YSL  H8   C21  C22  109.09  3.000
 YSL  H7   C21  C22  107.85  3.000
 YSL  H8   C21  C20  109.74  3.000
 YSL  H7   C21  C20  109.24  3.000
 YSL  C22  C21  C20  114.66  3.000
 YSL  H10  C22  H9   105.99  3.000
 YSL  H10  C22  C23  109.37  3.000
 YSL  H9   C22  C23  108.75  3.000
 YSL  H10  C22  C21  109.25  3.000
 YSL  H9   C22  C21  110.50  3.000
 YSL  C23  C22  C21  112.75  3.000
 YSL  H12  C23  H11  106.01  3.000
 YSL  H12  C23  C24  109.34  3.000
 YSL  H11  C23  C24  109.38  3.000
 YSL  H12  C23  C22  109.20  3.000
 YSL  H11  C23  C22  109.46  3.000
 YSL  C24  C23  C22  113.20  3.000
 YSL  H14  C24  H13  105.95  3.000
 YSL  H14  C24  C31  109.27  3.000
 YSL  H13  C24  C31  109.23  3.000
 YSL  H14  C24  C23  109.35  3.000
 YSL  H13  C24  C23  109.31  3.000
 YSL  C31  C24  C23  113.46  3.000
 YSL  H16  C31  H15  106.03  3.000
 YSL  H16  C31  C32  109.61  3.000
 YSL  H15  C31  C32  109.59  3.000
 YSL  H16  C31  C24  109.23  3.000
 YSL  H15  C31  C24  109.30  3.000
 YSL  C32  C31  C24  112.85  3.000
 YSL  H19  C32  H18  107.60  3.000
 YSL  H19  C32  H17  107.42  3.000
 YSL  H18  C32  H17  107.61  3.000
 YSL  H19  C32  C31  111.16  3.000
 YSL  H18  C32  C31  111.69  3.000
 YSL  H17  C32  C31  111.16  3.000
 YSL  H20  C18  C17  106.04  3.000
 YSL  H20  C18  C19  107.40  3.000
 YSL  C17  C18  C19  113.17  3.000
 YSL  H20  C18  C20  106.42  3.000
 YSL  C17  C18  C20  111.76  3.000
 YSL  C19  C18  C20  111.55  3.000
 YSL  H23  C19  H22  107.49  3.000
 YSL  H23  C19  H21  107.49  3.000
 YSL  H22  C19  H21  106.56  3.000
 YSL  H23  C19  C18  112.00  3.000
 YSL  H22  C19  C18  111.36  3.000
 YSL  H21  C19  C18  111.66  3.000
 YSL  H24  C17  C16  107.96  3.000
 YSL  H24  C17  C13  105.67  3.000
 YSL  C16  C17  C13  103.44  3.000
 YSL  H24  C17  C18  108.34  3.000
 YSL  C16  C17  C18  112.50  3.000
 YSL  C13  C17  C18  118.33  3.000
 YSL  C14  C13  C12  107.46  3.000
 YSL  C14  C13  C34  110.90  3.000
 YSL  C12  C13  C34  110.82  3.000
 YSL  C34  C13  C17  110.92  3.000
 YSL  C14  C13  C17   99.91  3.000
 YSL  C12  C13  C17  116.23  3.000
 YSL  H27  C34  H26  106.83  3.000
 YSL  H27  C34  H25  107.16  3.000
 YSL  H26  C34  H25  107.37  3.000
 YSL  H27  C34  C13  112.10  3.000
 YSL  H26  C34  C13  111.97  3.000
 YSL  H25  C34  C13  111.13  3.000
 YSL  H29  C12  H28  106.36  3.000
 YSL  H29  C12  C11  109.23  3.000
 YSL  H28  C12  C11  109.24  3.000
 YSL  H29  C12  C13  108.75  3.000
 YSL  H28  C12  C13  111.36  3.000
 YSL  C11  C12  C13  111.74  3.000
 YSL  H31  C11  H30  106.05  3.000
 YSL  H31  C11  C10  109.05  3.000
 YSL  H30  C11  C10  109.40  3.000
 YSL  H31  C11  C12  109.54  3.000
 YSL  H30  C11  C12  109.85  3.000
 YSL  C10  C11  C12  112.73  3.000
 YSL  H33  C10  H32  106.37  3.000
 YSL  H33  C10  C9   107.72  3.000
 YSL  H32  C10  C9   112.52  3.000
 YSL  H33  C10  C11  108.23  3.000
 YSL  H32  C10  C11  109.68  3.000
 YSL  C9   C10  C11  112.06  3.000
 YSL  C8   C9   C14  122.75  3.000
 YSL  C8   C9   C10  125.67  3.000
 YSL  C14  C9   C10  111.57  3.000
 YSL  H34  C14  C15  107.12  3.000
 YSL  H34  C14  C9   106.30  3.000
 YSL  C15  C14  C9   120.72  3.000
 YSL  H34  C14  C13  105.00  3.000
 YSL  C9   C14  C13  112.47  3.000
 YSL  C15  C14  C13  104.13  3.000
 YSL  H36  C15  H35  106.77  3.000
 YSL  H36  C15  C16  112.85  3.000
 YSL  H35  C15  C16  110.28  3.000
 YSL  H36  C15  C14  112.23  3.000
 YSL  H35  C15  C14  111.09  3.000
 YSL  C16  C15  C14  103.70  3.000
 YSL  H38  C16  H37  106.01  3.000
 YSL  H38  C16  C15  110.37  3.000
 YSL  H37  C16  C15  111.79  3.000
 YSL  H38  C16  C17  110.57  3.000
 YSL  H37  C16  C17  110.87  3.000
 YSL  C15  C16  C17  107.27  3.000
 YSL  H39  C8   C7   116.62  3.000
 YSL  H39  C8   C9   116.90  3.000
 YSL  C7   C8   C9   126.48  3.000
 YSL  H40  C7   C6   116.29  3.000
 YSL  H40  C7   C8   116.97  3.000
 YSL  C6   C7   C8   126.73  3.000
 YSL  C1   C6   C5   113.64  3.000
 YSL  C1   C6   C7   125.37  3.000
 YSL  C5   C6   C7   120.98  3.000
 YSL  H42  C5   H41  106.92  3.000
 YSL  H42  C5   C4   109.92  3.000
 YSL  H41  C5   C4   107.42  3.000
 YSL  H42  C5   C6   111.28  3.000
 YSL  H41  C5   C6   109.94  3.000
 YSL  C4   C5   C6   111.19  3.000
 YSL  H43  C4   C3   109.00  3.000
 YSL  H43  C4   O31  110.82  3.000
 YSL  C3   C4   O31  111.58  3.000
 YSL  H43  C4   C5   108.87  3.000
 YSL  C3   C4   C5   109.12  3.000
 YSL  O31  C4   C5   107.39  3.000
 YSL  H44  O31  C4   107.95  3.000
 YSL  C2   C3   C33  123.96  3.000
 YSL  C33  C3   C4   121.70  3.000
 YSL  C2   C3   C4   114.29  3.000
 YSL  H46  C33  H45  116.24  3.000
 YSL  H46  C33  C3   122.88  3.000
 YSL  H45  C33  C3   120.88  3.000
 YSL  H47  C2   C1   107.44  3.000
 YSL  H47  C2   O32  110.41  3.000
 YSL  C1   C2   O32  107.73  3.000
 YSL  H47  C2   C3   107.99  3.000
 YSL  O32  C2   C3   113.87  3.000
 YSL  C1   C2   C3   109.21  3.000
 YSL  H48  O32  C2   108.49  3.000
 YSL  H50  C1   H49  107.33  3.000
 YSL  H50  C1   C2   107.80  3.000
 YSL  H49  C1   C2   109.14  3.000
 YSL  H50  C1   C6   109.29  3.000
 YSL  H49  C1   C6   112.36  3.000
 YSL  C2   C1   C6   110.75  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
 YSL  Var_01  C14  C15  C16  C17     9.12  30.0  1
 YSL  Var_02  C10  C11  C12  C13   -53.69  30.0  1
 YSL  Var_03  C9   C10  C11  C12    50.20  30.0  1
 YSL  Var_04  C14  C9   C10  C11   -51.97  30.0  1
 YSL  Var_05  C2   C1   C6   C5     55.05  30.0  1
 YSL  Var_06  C1   C6   C5   C4    -55.16  30.0  1
 YSL  Var_07  C7   C8   C9   C10    -1.51  30.0  2
 YSL  Var_08  C6   C7   C8   C9    179.01  30.0  2
 YSL  Var_09  C5   C6   C7   C8    179.20  30.0  2
 YSL  Var_10  H45  C33  C3   C4      2.12  30.0  2
 YSL  Var_11  C20  C25  C26  O33   167.45  30.0  2
 YSL  Var_12  C23  C22  C21  C20   177.51  30.0  1
 YSL  Var_13  C24  C23  C22  C21  -179.76  30.0  2
 YSL  Var_14  C31  C24  C23  C22  -179.12  30.0  1
 YSL  Var_15  C32  C31  C24  C23  -179.91  30.0  3
 YSL  Var_16  H17  C32  C31  C24    60.08  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
 YSL  chir_01  C20  C21  C25  C18  negativ
 YSL  chir_02  C18  C19  C20  C17  positiv
 YSL  chir_03  C17  C16  C13  C18  negativ
 YSL  chir_04  C13  C17  C14  C12  positiv
 YSL  chir_05  C14  C9   C15  C13  positiv
 YSL  chir_06  C4   O31  C3   C5   negativ
 YSL  chir_07  C2   O32  C3   C1   negativ

