# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 06:13:42 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H]1CC[C@]2(C)[C@H](CC[C@H]2/C1=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3)[C@H](C)CCCC(C)(C)O
#
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
 YI3  YI3  (1R,3R,7E,9beta,17beta)-9-butyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol  ligand  85  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 GRAND
;

data_comp_YI3
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
 YI3  O03  O  OH1   0  -0.679   -8.8767   0.2435   0.7229
 YI3  C25  C  CT    0   0.202   -8.4032   0.9544  -0.4154
 YI3  C26  C  CH3   0  -0.663   -9.4204   0.8542  -1.5524
 YI3  C27  C  CH3   0  -0.666   -8.2688   2.4085   0.0207
 YI3  C24  C  CH2   0  -0.432   -7.0573   0.3877  -0.8896
 YI3  C23  C  CH2   0  -0.425   -5.9497   0.3387   0.1564
 YI3  C22  C  CH2   0  -0.412   -4.6565  -0.2335  -0.4150
 YI3  C20  C  CH1   0  -0.229   -3.5243  -0.4014   0.6104
 YI3  C21  C  CH3   0  -0.670   -3.8304  -1.5953   1.5128
 YI3  C17  C  CH1   0  -0.171   -2.1753  -0.5056  -0.1149
 YI3  C16  C  CH2   0  -0.444   -1.8418   0.7925  -0.9054
 YI3  C15  C  CH2   0  -0.453   -0.3210   1.0133  -0.8032
 YI3  C14  C  CH1   0  -0.264    0.1865  -0.3250  -0.2930
 YI3  C13  C  CT    0  -0.051   -0.8978  -0.7704   0.7175
 YI3  C18  C  CH3   0  -0.684   -0.8678   0.1083   1.9720
 YI3  C12  C  CH2   0  -0.424   -0.6178  -2.2325   1.0672
 YI3  C11  C  CH2   0  -0.435    0.8012  -2.4197   1.6042
 YI3  C09  C  CH1   0  -0.327    1.9023  -1.8759   0.6769
 YI3  C28  C  CH2   0  -0.410    2.1361  -2.7633  -0.5596
 YI3  C29  C  CH2   0  -0.414    2.7416  -4.1259  -0.2438
 YI3  C30  C  CH2   0  -0.416    3.0251  -4.9456  -1.4979
 YI3  C31  C  CH3   0  -0.663    3.6266  -6.3096  -1.1892
 YI3  C08  C  C     0   0.206    1.5753  -0.4624   0.2502
 YI3  C07  C  C1    0  -0.386    2.4246   0.5759   0.3154
 YI3  C06  C  C1    0  -0.335    3.7856   0.5626   0.8215
 YI3  C05  C  C     0   0.142    4.6414   1.5971   0.8251
 YI3  C10  C  CH2   0  -0.545    6.0303   1.4643   1.3745
 YI3  C04  C  CH2   0  -0.547    4.3715   2.9579   0.2523
 YI3  C03  C  CH1   0   0.079    5.3955   3.2892  -0.8405
 YI3  O02  O  OH1   0  -0.675    5.2359   4.6087  -1.3205
 YI3  C02  C  CH2   0  -0.486    6.8118   3.1653  -0.2978
 YI3  C01  C  CH1   0   0.039    7.0793   1.7949   0.3081
 YI3  O01  O  OH1   0  -0.670    7.0651   0.8494  -0.7429
 YI3  H1   H  HOH1  0   0.440   -8.9475  -0.6874   0.4862
 YI3  H2   H  HCH3  0   0.229  -10.3888   1.2544  -1.2468
 YI3  H3   H  HCH3  0   0.221   -9.0879   1.4139  -2.4281
 YI3  H4   H  HCH3  0   0.224   -9.5653  -0.1834  -1.8637
 YI3  H5   H  HCH3  0   0.230   -9.2352   2.8177   0.3209
 YI3  H6   H  HCH3  0   0.234   -7.5807   2.5200   0.8593
 YI3  H7   H  HCH3  0   0.222   -7.8910   3.0160  -0.8026
 YI3  H8   H  HCH2  0   0.216   -7.2230  -0.6267  -1.2744
 YI3  H9   H  HCH2  0   0.215   -6.7210   0.9763  -1.7500
 YI3  H10  H  HCH2  0   0.214   -5.7444   1.3433   0.5382
 YI3  H11  H  HCH2  0   0.213   -6.2860  -0.2517   1.0122
 YI3  H12  H  HCH2  0   0.205   -4.8546  -1.2090  -0.8761
 YI3  H13  H  HCH2  0   0.230   -4.3346   0.4180  -1.2322
 YI3  H14  H  HCH1  0   0.204   -3.4990   0.5032   1.2331
 YI3  H15  H  HCH3  0   0.227   -3.1564  -1.6628   2.3653
 YI3  H16  H  HCH3  0   0.230   -4.8415  -1.5313   1.9182
 YI3  H17  H  HCH3  0   0.212   -3.7618  -2.5342   0.9579
 YI3  H18  H  HCH1  0   0.206   -2.2587  -1.3344  -0.8330
 YI3  H19  H  HCH2  0   0.230   -2.1527   0.7026  -1.9469
 YI3  H20  H  HCH2  0   0.221   -2.3885   1.6458  -0.4956
 YI3  H21  H  HCH2  0   0.233    0.1304   1.2958  -1.7558
 YI3  H22  H  HCH2  0   0.220   -0.0956   1.8143  -0.0952
 YI3  H23  H  HCH1  0   0.238    0.1031  -1.0297  -1.1351
 YI3  H24  H  HCH3  0   0.231   -1.2152   1.1236   1.7760
 YI3  H25  H  HCH3  0   0.229   -1.5068  -0.3015   2.7556
 YI3  H26  H  HCH3  0   0.236    0.1368   0.1928   2.3887
 YI3  H27  H  HCH2  0   0.231   -1.3254  -2.6142   1.8055
 YI3  H28  H  HCH2  0   0.213   -0.7575  -2.8407   0.1663
 YI3  H29  H  HCH2  0   0.228    0.8886  -1.9259   2.5757
 YI3  H30  H  HCH2  0   0.233    0.9782  -3.4802   1.7993
 YI3  H31  H  HCH1  0   0.234    2.8350  -1.8797   1.2475
 YI3  H32  H  HCH2  0   0.216    1.1994  -2.9051  -1.1072
 YI3  H33  H  HCH2  0   0.223    2.8080  -2.2330  -1.2423
 YI3  H34  H  HCH2  0   0.207    3.6736  -3.9899   0.3167
 YI3  H35  H  HCH2  0   0.213    2.0750  -4.6990   0.4082
 YI3  H36  H  HCH2  0   0.210    2.0960  -5.0735  -2.0620
 YI3  H37  H  HCH2  0   0.210    3.7017  -4.3860  -2.1515
 YI3  H38  H  HCH3  0   0.226    3.8233  -6.8768  -2.0999
 YI3  H39  H  HCH3  0   0.215    4.5723  -6.2112  -0.6523
 YI3  H40  H  HCH3  0   0.216    2.9558  -6.9052  -0.5671
 YI3  H41  H  H     0   0.229    2.0628   1.5307  -0.0496
 YI3  H42  H  H     0   0.228    4.1490  -0.3685   1.2459
 YI3  H43  H  HCH2  0   0.240    6.1688   2.1639   2.2077
 YI3  H44  H  HCH2  0   0.250    6.2046   0.4612   1.7752
 YI3  H45  H  HCH2  0   0.247    3.3623   3.0463  -0.1534
 YI3  H46  H  HCH2  0   0.235    4.4669   3.7099   1.0457
 YI3  H47  H  HCH1  0   0.203    5.2625   2.5687  -1.6584
 YI3  H48  H  HOH1  0   0.448    4.3784   4.6668  -1.7536
 YI3  H49  H  HCH2  0   0.246    7.5405   3.3717  -1.0868
 YI3  H50  H  HCH2  0   0.230    6.9651   3.9196   0.4814
 YI3  H51  H  HCH1  0   0.218    8.0652   1.8134   0.7929
 YI3  H52  H  HOH1  0   0.447    7.1116  -0.0312  -0.3577

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
 YI3  O01  C01  single  1.414  0.020  1.414
 YI3  C02  C01  single  1.522  0.020  1.522
 YI3  C02  C03  single  1.522  0.020  1.522
 YI3  C01  C10  single  1.532  0.020  1.532
 YI3  C03  O02  single  1.413  0.020  1.413
 YI3  C03  C04  single  1.534  0.020  1.534
 YI3  C10  C05  single  1.500  0.020  1.500
 YI3  C04  C05  single  1.501  0.020  1.501
 YI3  C05  C06  double  1.343  0.020  1.343
 YI3  C06  C07  single  1.452  0.020  1.452
 YI3  C07  C08  double  1.343  0.020  1.343
 YI3  C15  C14  single  1.519  0.020  1.519
 YI3  C15  C16  single  1.540  0.020  1.540
 YI3  C08  C14  single  1.498  0.020  1.498
 YI3  C08  C09  single  1.512  0.020  1.512
 YI3  C18  C13  single  1.532  0.020  1.532
 YI3  C14  C13  single  1.548  0.020  1.548
 YI3  C16  C17  single  1.556  0.020  1.556
 YI3  C09  C28  single  1.540  0.020  1.540
 YI3  C09  C11  single  1.539  0.020  1.539
 YI3  C29  C30  single  1.525  0.020  1.525
 YI3  C29  C28  single  1.524  0.020  1.524
 YI3  C30  C31  single  1.522  0.020  1.522
 YI3  C13  C17  single  1.548  0.020  1.548
 YI3  C13  C12  single  1.529  0.020  1.529
 YI3  C27  C25  single  1.524  0.020  1.524
 YI3  C24  C25  single  1.535  0.020  1.535
 YI3  C24  C23  single  1.524  0.020  1.524
 YI3  C11  C12  single  1.529  0.020  1.529
 YI3  C17  C20  single  1.535  0.020  1.535
 YI3  C22  C23  single  1.525  0.020  1.525
 YI3  C22  C20  single  1.537  0.020  1.537
 YI3  C25  C26  single  1.529  0.020  1.529
 YI3  C25  O03  single  1.423  0.020  1.423
 YI3  C20  C21  single  1.528  0.020  1.528
 YI3  O03  H1   single  0.850  0.020  0.980
 YI3  C26  H2   single  0.970  0.020  1.090
 YI3  C26  H3   single  0.970  0.020  1.090
 YI3  C26  H4   single  0.970  0.020  1.090
 YI3  C27  H5   single  0.970  0.020  1.090
 YI3  C27  H6   single  0.970  0.020  1.090
 YI3  C27  H7   single  0.970  0.020  1.090
 YI3  C24  H8   single  0.970  0.020  1.090
 YI3  C24  H9   single  0.970  0.020  1.090
 YI3  C23  H10  single  0.970  0.020  1.090
 YI3  C23  H11  single  0.970  0.020  1.090
 YI3  C22  H12  single  0.970  0.020  1.090
 YI3  C22  H13  single  0.970  0.020  1.090
 YI3  C20  H14  single  0.970  0.020  1.090
 YI3  C21  H15  single  0.970  0.020  1.090
 YI3  C21  H16  single  0.970  0.020  1.090
 YI3  C21  H17  single  0.970  0.020  1.090
 YI3  C17  H18  single  0.970  0.020  1.090
 YI3  C16  H19  single  0.970  0.020  1.090
 YI3  C16  H20  single  0.970  0.020  1.090
 YI3  C15  H21  single  0.970  0.020  1.090
 YI3  C15  H22  single  0.970  0.020  1.090
 YI3  C14  H23  single  0.970  0.020  1.090
 YI3  C18  H24  single  0.970  0.020  1.090
 YI3  C18  H25  single  0.970  0.020  1.090
 YI3  C18  H26  single  0.970  0.020  1.090
 YI3  C12  H27  single  0.970  0.020  1.090
 YI3  C12  H28  single  0.970  0.020  1.090
 YI3  C11  H29  single  0.970  0.020  1.090
 YI3  C11  H30  single  0.970  0.020  1.090
 YI3  C09  H31  single  0.970  0.020  1.090
 YI3  C28  H32  single  0.970  0.020  1.090
 YI3  C28  H33  single  0.970  0.020  1.090
 YI3  C29  H34  single  0.970  0.020  1.090
 YI3  C29  H35  single  0.970  0.020  1.090
 YI3  C30  H36  single  0.970  0.020  1.090
 YI3  C30  H37  single  0.970  0.020  1.090
 YI3  C31  H38  single  0.970  0.020  1.090
 YI3  C31  H39  single  0.970  0.020  1.090
 YI3  C31  H40  single  0.970  0.020  1.090
 YI3  C07  H41  single  0.930  0.020  1.080
 YI3  C06  H42  single  0.930  0.020  1.080
 YI3  C10  H43  single  0.970  0.020  1.090
 YI3  C10  H44  single  0.970  0.020  1.090
 YI3  C04  H45  single  0.970  0.020  1.090
 YI3  C04  H46  single  0.970  0.020  1.090
 YI3  C03  H47  single  0.970  0.020  1.090
 YI3  O02  H48  single  0.850  0.020  0.980
 YI3  C02  H49  single  0.970  0.020  1.090
 YI3  C02  H50  single  0.970  0.020  1.090
 YI3  C01  H51  single  0.970  0.020  1.090
 YI3  O01  H52  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
 YI3  H1   O03  C25  108.10  3.000
 YI3  C24  C25  C27  111.30  3.000
 YI3  C24  C25  C26  109.23  3.000
 YI3  C27  C25  C26  109.51  3.000
 YI3  C26  C25  O03  109.92  3.000
 YI3  C24  C25  O03  110.75  3.000
 YI3  C27  C25  O03  106.09  3.000
 YI3  H4   C26  H3   107.38  3.000
 YI3  H4   C26  H2   108.08  3.000
 YI3  H3   C26  H2   107.88  3.000
 YI3  H4   C26  C25  111.24  3.000
 YI3  H3   C26  C25  111.12  3.000
 YI3  H2   C26  C25  110.98  3.000
 YI3  H7   C27  H6   107.76  3.000
 YI3  H7   C27  H5   107.79  3.000
 YI3  H6   C27  H5   107.98  3.000
 YI3  H7   C27  C25  110.24  3.000
 YI3  H6   C27  C25  111.92  3.000
 YI3  H5   C27  C25  110.99  3.000
 YI3  H9   C24  H8   105.52  3.000
 YI3  H9   C24  C23  109.47  3.000
 YI3  H8   C24  C23  108.70  3.000
 YI3  H9   C24  C25  108.26  3.000
 YI3  H8   C24  C25  108.48  3.000
 YI3  C23  C24  C25  115.91  3.000
 YI3  H11  C23  H10  106.29  3.000
 YI3  H11  C23  C22  110.59  3.000
 YI3  H10  C23  C22  108.43  3.000
 YI3  H11  C23  C24  109.34  3.000
 YI3  H10  C23  C24  110.26  3.000
 YI3  C22  C23  C24  111.79  3.000
 YI3  H13  C22  H12  105.60  3.000
 YI3  H13  C22  C20  110.30  3.000
 YI3  H12  C22  C20  108.45  3.000
 YI3  H13  C22  C23  107.82  3.000
 YI3  H12  C22  C23  109.75  3.000
 YI3  C20  C22  C23  114.56  3.000
 YI3  H14  C20  C17  107.67  3.000
 YI3  H14  C20  C21  108.26  3.000
 YI3  C17  C20  C21  113.71  3.000
 YI3  H14  C20  C22  107.77  3.000
 YI3  C21  C20  C22  109.39  3.000
 YI3  C17  C20  C22  109.85  3.000
 YI3  H17  C21  H16  107.29  3.000
 YI3  H17  C21  H15  107.78  3.000
 YI3  H16  C21  H15  106.64  3.000
 YI3  H17  C21  C20  111.03  3.000
 YI3  H16  C21  C20  111.06  3.000
 YI3  H15  C21  C20  112.76  3.000
 YI3  H18  C17  C13  106.55  3.000
 YI3  H18  C17  C16  108.25  3.000
 YI3  C13  C17  C16  103.83  3.000
 YI3  H18  C17  C20  107.04  3.000
 YI3  C13  C17  C20  118.87  3.000
 YI3  C16  C17  C20  111.82  3.000
 YI3  H20  C16  H19  106.25  3.000
 YI3  H20  C16  C15  110.92  3.000
 YI3  H19  C16  C15  110.90  3.000
 YI3  H20  C16  C17  110.71  3.000
 YI3  H19  C16  C17  110.81  3.000
 YI3  C15  C16  C17  107.31  3.000
 YI3  H22  C15  H21  106.89  3.000
 YI3  H22  C15  C14  111.05  3.000
 YI3  H21  C15  C14  112.51  3.000
 YI3  H22  C15  C16  110.60  3.000
 YI3  H21  C15  C16  112.81  3.000
 YI3  C14  C15  C16  103.05  3.000
 YI3  H23  C14  C08  106.79  3.000
 YI3  H23  C14  C13  105.19  3.000
 YI3  C08  C14  C13  112.74  3.000
 YI3  H23  C14  C15  106.36  3.000
 YI3  C13  C14  C15  103.81  3.000
 YI3  C08  C14  C15  120.82  3.000
 YI3  C12  C13  C18  110.95  3.000
 YI3  C12  C13  C14  107.23  3.000
 YI3  C18  C13  C14  110.84  3.000
 YI3  C12  C13  C17  115.96  3.000
 YI3  C14  C13  C17  100.25  3.000
 YI3  C18  C13  C17  111.01  3.000
 YI3  H26  C18  H25  107.10  3.000
 YI3  H26  C18  H24  106.85  3.000
 YI3  H25  C18  H24  106.98  3.000
 YI3  H26  C18  C13  112.04  3.000
 YI3  H25  C18  C13  111.18  3.000
 YI3  H24  C18  C13  112.36  3.000
 YI3  H28  C12  H27  106.22  3.000
 YI3  H28  C12  C11  109.82  3.000
 YI3  H27  C12  C11  108.74  3.000
 YI3  H28  C12  C13  108.62  3.000
 YI3  H27  C12  C13  111.74  3.000
 YI3  C11  C12  C13  111.55  3.000
 YI3  H30  C11  H29  105.47  3.000
 YI3  H30  C11  C09  109.55  3.000
 YI3  H29  C11  C09  108.59  3.000
 YI3  H30  C11  C12  109.38  3.000
 YI3  H29  C11  C12  109.33  3.000
 YI3  C09  C11  C12  114.15  3.000
 YI3  H31  C09  C08  109.57  3.000
 YI3  H31  C09  C28  106.72  3.000
 YI3  C08  C09  C28  110.18  3.000
 YI3  H31  C09  C11  107.13  3.000
 YI3  C28  C09  C11  112.89  3.000
 YI3  C08  C09  C11  110.22  3.000
 YI3  H33  C28  H32  106.03  3.000
 YI3  H33  C28  C29  108.56  3.000
 YI3  H32  C28  C29  109.14  3.000
 YI3  H33  C28  C09  108.34  3.000
 YI3  H32  C28  C09  110.28  3.000
 YI3  C29  C28  C09  114.15  3.000
 YI3  H35  C29  H34  106.15  3.000
 YI3  H35  C29  C30  108.77  3.000
 YI3  H34  C29  C30  109.22  3.000
 YI3  H35  C29  C28  110.46  3.000
 YI3  H34  C29  C28  109.44  3.000
 YI3  C30  C29  C28  112.59  3.000
 YI3  H37  C30  H36  106.06  3.000
 YI3  H37  C30  C31  109.57  3.000
 YI3  H36  C30  C31  109.58  3.000
 YI3  H37  C30  C29  109.34  3.000
 YI3  H36  C30  C29  109.20  3.000
 YI3  C31  C30  C29  112.85  3.000
 YI3  H40  C31  H39  107.53  3.000
 YI3  H40  C31  H38  107.63  3.000
 YI3  H39  C31  H38  107.53  3.000
 YI3  H40  C31  C30  111.20  3.000
 YI3  H39  C31  C30  111.17  3.000
 YI3  H38  C31  C30  111.58  3.000
 YI3  C07  C08  C09  124.90  3.000
 YI3  C09  C08  C14  112.87  3.000
 YI3  C07  C08  C14  122.22  3.000
 YI3  H41  C07  C06  115.98  3.000
 YI3  H41  C07  C08  116.96  3.000
 YI3  C06  C07  C08  127.05  3.000
 YI3  H42  C06  C05  116.51  3.000
 YI3  H42  C06  C07  117.24  3.000
 YI3  C05  C06  C07  126.25  3.000
 YI3  C04  C05  C10  112.75  3.000
 YI3  C04  C05  C06  125.66  3.000
 YI3  C10  C05  C06  121.54  3.000
 YI3  H44  C10  H43  106.65  3.000
 YI3  H44  C10  C01  110.10  3.000
 YI3  H43  C10  C01  107.74  3.000
 YI3  H44  C10  C05  111.28  3.000
 YI3  H43  C10  C05  109.81  3.000
 YI3  C01  C10  C05  111.10  3.000
 YI3  H46  C04  H45  107.07  3.000
 YI3  H46  C04  C03  108.00  3.000
 YI3  H45  C04  C03  109.57  3.000
 YI3  H46  C04  C05  109.26  3.000
 YI3  H45  C04  C05  112.44  3.000
 YI3  C03  C04  C05  110.35  3.000
 YI3  H47  C03  C02  108.96  3.000
 YI3  H47  C03  O02  110.24  3.000
 YI3  C02  C03  O02  107.59  3.000
 YI3  H47  C03  C04  107.94  3.000
 YI3  O02  C03  C04  111.61  3.000
 YI3  C02  C03  C04  110.46  3.000
 YI3  H48  O02  C03  108.05  3.000
 YI3  H50  C02  H49  106.86  3.000
 YI3  H50  C02  C01  108.20  3.000
 YI3  H49  C02  C01  109.88  3.000
 YI3  H50  C02  C03  109.14  3.000
 YI3  H49  C02  C03  110.33  3.000
 YI3  C01  C02  C03  112.26  3.000
 YI3  H51  C01  O01  110.38  3.000
 YI3  H51  C01  C02  108.55  3.000
 YI3  O01  C01  C02  107.72  3.000
 YI3  H51  C01  C10  108.11  3.000
 YI3  C02  C01  C10  110.55  3.000
 YI3  O01  C01  C10  111.49  3.000
 YI3  H52  O01  C01  108.30  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
 YI3  Var_01  C14  C15  C16  C17    14.38  30.0  1
 YI3  Var_02  C09  C11  C12  C13   -54.32  30.0  1
 YI3  Var_03  C03  C04  C05  C10    56.87  30.0  1
 YI3  Var_04  C01  C10  C05  C04   -56.30  30.0  1
 YI3  Var_05  C06  C07  C08  C14   179.88  30.0  2
 YI3  Var_06  C05  C06  C07  C08   176.86  30.0  1
 YI3  Var_07  C10  C05  C06  C07  -179.88  30.0  2
 YI3  Var_08  C30  C29  C28  C09  -177.01  30.0  1
 YI3  Var_09  C23  C24  C25  O03   -55.37  30.0  1
 YI3  Var_10  C22  C23  C24  C25  -179.78  30.0  3
 YI3  Var_11  C20  C22  C23  C24  -176.03  30.0  1
 YI3  Var_12  C31  C30  C29  C28  -179.84  30.0  3
 YI3  Var_13  H5   C27  C25  O03   -61.60  30.0  3
 YI3  Var_14  H2   C26  C25  O03    58.55  30.0  3
 YI3  Var_15  H38  C31  C30  C29  -179.85  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
 YI3  chir_01  C20  C17  C22  C21  negativ
 YI3  chir_02  C17  C16  C13  C20  negativ
 YI3  chir_03  C14  C15  C08  C13  negativ
 YI3  chir_04  C13  C17  C14  C12  positiv
 YI3  chir_05  C09  C08  C28  C11  positiv
 YI3  chir_06  C03  O02  C02  C04  negativ
 YI3  chir_07  C01  O01  C02  C10  negativ

