# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 22:30:47 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-[(2R,3R)-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]2C(/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
 YA1  YA1  (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  86  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YA1
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
 YA1  O2   O  OH1   0  -0.665  -6.3888  -1.7001  -2.7396
 YA1  C3   C  CH1   0   0.048  -6.3778  -0.5990  -1.8678
 YA1  C2   C  C     0   0.067  -7.7363  -0.2401  -1.3196
 YA1  C9   C  C2    0  -0.604  -8.8543  -0.8932  -1.6165
 YA1  C1   C  CH1   0  -0.002  -7.7266   0.9040  -0.3352
 YA1  O1   O  OH1   0  -0.664  -7.2806   2.1041  -0.9357
 YA1  C6   C  CH2   0  -0.512  -6.7643   0.5777   0.8068
 YA1  C4   C  CH2   0  -0.527  -5.4360  -0.9266  -0.7028
 YA1  C5   C  C     0   0.115  -5.4079   0.2039   0.2849
 YA1  C10  C  C1    0  -0.330  -4.3034   0.8589   0.6758
 YA1  C11  C  C1    0  -0.370  -2.9433   0.5872   0.2460
 YA1  C12  C  C     0   0.158  -1.8393   1.2548   0.6184
 YA1  C13  C  CH2   0  -0.504  -1.8037   2.4391   1.5459
 YA1  C14  C  CH2   0  -0.434  -0.7945   2.2511   2.6846
 YA1  C15  C  CH2   0  -0.416   0.5838   1.8139   2.1888
 YA1  C17  C  CH1   0  -0.244  -0.4695   0.8970   0.1349
 YA1  C16  C  CT    0  -0.058   0.5016   0.5714   1.2988
 YA1  C23  C  CH3   0  -0.682   0.0081  -0.6394   2.0932
 YA1  C18  C  CH2   0  -0.458  -0.2638  -0.2416  -0.8507
 YA1  C19  C  CH2   0  -0.445   1.2426  -0.5441  -0.7396
 YA1  C20  C  CH1   0  -0.172   1.7801   0.2276   0.4967
 YA1  C21  C  CH1   0  -0.233   2.9070  -0.5382   1.2063
 YA1  C22  C  CH3   0  -0.684   3.3943   0.1328   2.4911
 YA1  C24  C  CH1   0  -0.223   4.0876  -0.8108   0.2420
 YA1  C31  C  CH2   0  -0.416   4.9622  -1.9848   0.7012
 YA1  C32  C  CH2   0  -0.411   4.2849  -3.3490   0.6310
 YA1  C33  C  CH2   0  -0.415   5.2235  -4.4966   0.9845
 YA1  C34  C  CH3   0  -0.662   4.5448  -5.8582   0.9250
 YA1  C25  C  CH2   0  -0.425   4.9359   0.4443  -0.0054
 YA1  C26  C  CH2   0  -0.437   5.7211   0.3821  -1.3114
 YA1  C27  C  CT    0   0.205   6.5672   1.6220  -1.6372
 YA1  C29  C  CH3   0  -0.666   7.6552   1.8462  -0.5946
 YA1  C28  C  CH3   0  -0.663   7.2060   1.4429  -3.0151
 YA1  O3   O  OH1   0  -0.678   5.7610   2.7952  -1.6289
 YA1  H1   H  HOH1  0   0.454  -6.8609  -1.4488  -3.5399
 YA1  H2   H  HCH1  0   0.220  -5.9719   0.2878  -2.3750
 YA1  H3   H  H     0   0.240  -9.8015  -0.5983  -1.1814
 YA1  H4   H  H     0   0.238  -8.8798  -1.7409  -2.2887
 YA1  H5   H  HCH1  0   0.226  -8.7363   1.0250   0.0790
 YA1  H6   H  HOH1  0   0.451  -7.8966   2.3314  -1.6396
 YA1  H7   H  HCH2  0   0.253  -6.7070   1.4217   1.4981
 YA1  H8   H  HCH2  0   0.248  -7.1939  -0.2630   1.3627
 YA1  H9   H  HCH2  0   0.244  -5.8071  -1.8332  -0.2090
 YA1  H10  H  HCH2  0   0.257  -4.4464  -1.1572  -1.0973
 YA1  H11  H  H     0   0.231  -4.4423   1.6640   1.3909
 YA1  H12  H  H     0   0.231  -2.8126  -0.2344  -0.4496
 YA1  H13  H  HCH2  0   0.231  -1.5006   3.3162   0.9611
 YA1  H14  H  HCH2  0   0.244  -2.7853   2.6732   1.9580
 YA1  H15  H  HCH2  0   0.233  -0.7035   3.1904   3.2356
 YA1  H16  H  HCH2  0   0.221  -1.1858   1.5208   3.3977
 YA1  H17  H  HCH2  0   0.210   1.0319   2.6268   1.6050
 YA1  H18  H  HCH2  0   0.232   1.2405   1.6533   3.0452
 YA1  H19  H  HCH1  0   0.230  -0.0625   1.8064  -0.3355
 YA1  H20  H  HCH3  0   0.231  -0.0131  -1.5477   1.4887
 YA1  H21  H  HCH3  0   0.230   0.6496  -0.8371   2.9531
 YA1  H22  H  HCH3  0   0.236  -1.0034  -0.4906   2.4723
 YA1  H23  H  HCH2  0   0.221  -0.8526  -1.1172  -0.5692
 YA1  H24  H  HCH2  0   0.234  -0.5656   0.0294  -1.8635
 YA1  H25  H  HCH2  0   0.222   1.4132  -1.6179  -0.6253
 YA1  H26  H  HCH2  0   0.230   1.7736  -0.2444  -1.6441
 YA1  H27  H  HCH1  0   0.212   2.1850   1.1883   0.1494
 YA1  H28  H  HCH1  0   0.218   2.4893  -1.5122   1.4860
 YA1  H29  H  HCH3  0   0.218   3.5994   1.1950   2.3482
 YA1  H30  H  HCH3  0   0.229   2.6644   0.0449   3.2951
 YA1  H31  H  HCH3  0   0.231   4.3134  -0.3317   2.8523
 YA1  H32  H  HCH1  0   0.223   3.6642  -1.1099  -0.7240
 YA1  H33  H  HCH2  0   0.217   5.8583  -2.0194   0.0736
 YA1  H34  H  HCH2  0   0.208   5.3253  -1.8101   1.7204
 YA1  H35  H  HCH2  0   0.210   3.4219  -3.3804   1.3034
 YA1  H36  H  HCH2  0   0.205   3.8891  -3.5062  -0.3790
 YA1  H37  H  HCH2  0   0.209   6.0803  -4.4871   0.3032
 YA1  H38  H  HCH2  0   0.209   5.6323  -4.3341   1.9867
 YA1  H39  H  HCH3  0   0.215   3.7056  -5.9136   1.6209
 YA1  H40  H  HCH3  0   0.215   4.1561  -6.0618  -0.0748
 YA1  H41  H  HCH3  0   0.225   5.2373  -6.6619   1.1789
 YA1  H42  H  HCH2  0   0.222   4.2951   1.3291  -0.0304
 YA1  H43  H  HCH2  0   0.216   5.6194   0.5892   0.8371
 YA1  H44  H  HCH2  0   0.218   6.3815  -0.4900  -1.3150
 YA1  H45  H  HCH2  0   0.215   5.0135   0.2239  -2.1358
 YA1  H46  H  HCH3  0   0.222   8.3138   0.9786  -0.5451
 YA1  H47  H  HCH3  0   0.230   8.2669   2.7136  -0.8498
 YA1  H48  H  HCH3  0   0.233   7.2432   2.0107   0.4016
 YA1  H49  H  HCH3  0   0.224   6.4432   1.3144  -3.7875
 YA1  H50  H  HCH3  0   0.229   7.8142   2.3095  -3.2812
 YA1  H51  H  HCH3  0   0.221   7.8490   0.5618  -3.0402
 YA1  H52  H  HOH1  0   0.439   5.0564   2.6752  -2.2747

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
 YA1  C9   C2   double  1.328  0.020  1.328
 YA1  O1   C1   single  1.414  0.020  1.414
 YA1  C2   C1   single  1.509  0.020  1.509
 YA1  C2   C3   single  1.508  0.020  1.508
 YA1  C1   C6   single  1.529  0.020  1.529
 YA1  C3   C4   single  1.533  0.020  1.533
 YA1  C3   O2   single  1.405  0.020  1.405
 YA1  C6   C5   single  1.501  0.020  1.501
 YA1  C4   C5   single  1.501  0.020  1.501
 YA1  C5   C10  double  1.342  0.020  1.342
 YA1  C34  C33  single  1.523  0.020  1.523
 YA1  C10  C11  single  1.452  0.020  1.452
 YA1  C23  C16  single  1.530  0.020  1.530
 YA1  C11  C12  double  1.343  0.020  1.343
 YA1  C33  C32  single  1.524  0.020  1.524
 YA1  C32  C31  single  1.525  0.020  1.525
 YA1  C12  C13  single  1.505  0.020  1.505
 YA1  C12  C17  single  1.496  0.020  1.496
 YA1  C14  C13  single  1.533  0.020  1.533
 YA1  C14  C15  single  1.529  0.020  1.529
 YA1  C16  C17  single  1.550  0.020  1.550
 YA1  C16  C15  single  1.531  0.020  1.531
 YA1  C16  C20  single  1.548  0.020  1.548
 YA1  C18  C17  single  1.520  0.020  1.520
 YA1  C18  C19  single  1.540  0.020  1.540
 YA1  C22  C21  single  1.529  0.020  1.529
 YA1  C21  C20  single  1.536  0.020  1.536
 YA1  C21  C24  single  1.549  0.020  1.549
 YA1  C19  C20  single  1.553  0.020  1.553
 YA1  C31  C24  single  1.534  0.020  1.534
 YA1  C24  C25  single  1.535  0.020  1.535
 YA1  C25  C26  single  1.525  0.020  1.525
 YA1  C26  C27  single  1.536  0.020  1.536
 YA1  C27  C29  single  1.523  0.020  1.523
 YA1  C27  C28  single  1.529  0.020  1.529
 YA1  C27  O3   single  1.424  0.020  1.424
 YA1  O2   H1   single  0.850  0.020  0.980
 YA1  C3   H2   single  0.970  0.020  1.090
 YA1  C9   H3   single  0.930  0.020  1.080
 YA1  C9   H4   single  0.930  0.020  1.080
 YA1  C1   H5   single  0.970  0.020  1.090
 YA1  O1   H6   single  0.850  0.020  0.980
 YA1  C6   H7   single  0.970  0.020  1.090
 YA1  C6   H8   single  0.970  0.020  1.090
 YA1  C4   H9   single  0.970  0.020  1.090
 YA1  C4   H10  single  0.970  0.020  1.090
 YA1  C10  H11  single  0.930  0.020  1.080
 YA1  C11  H12  single  0.930  0.020  1.080
 YA1  C13  H13  single  0.970  0.020  1.090
 YA1  C13  H14  single  0.970  0.020  1.090
 YA1  C14  H15  single  0.970  0.020  1.090
 YA1  C14  H16  single  0.970  0.020  1.090
 YA1  C15  H17  single  0.970  0.020  1.090
 YA1  C15  H18  single  0.970  0.020  1.090
 YA1  C17  H19  single  0.970  0.020  1.090
 YA1  C23  H20  single  0.970  0.020  1.090
 YA1  C23  H21  single  0.970  0.020  1.090
 YA1  C23  H22  single  0.970  0.020  1.090
 YA1  C18  H23  single  0.970  0.020  1.090
 YA1  C18  H24  single  0.970  0.020  1.090
 YA1  C19  H25  single  0.970  0.020  1.090
 YA1  C19  H26  single  0.970  0.020  1.090
 YA1  C20  H27  single  0.970  0.020  1.090
 YA1  C21  H28  single  0.970  0.020  1.090
 YA1  C22  H29  single  0.970  0.020  1.090
 YA1  C22  H30  single  0.970  0.020  1.090
 YA1  C22  H31  single  0.970  0.020  1.090
 YA1  C24  H32  single  0.970  0.020  1.090
 YA1  C31  H33  single  0.970  0.020  1.090
 YA1  C31  H34  single  0.970  0.020  1.090
 YA1  C32  H35  single  0.970  0.020  1.090
 YA1  C32  H36  single  0.970  0.020  1.090
 YA1  C33  H37  single  0.970  0.020  1.090
 YA1  C33  H38  single  0.970  0.020  1.090
 YA1  C34  H39  single  0.970  0.020  1.090
 YA1  C34  H40  single  0.970  0.020  1.090
 YA1  C34  H41  single  0.970  0.020  1.090
 YA1  C25  H42  single  0.970  0.020  1.090
 YA1  C25  H43  single  0.970  0.020  1.090
 YA1  C26  H44  single  0.970  0.020  1.090
 YA1  C26  H45  single  0.970  0.020  1.090
 YA1  C29  H46  single  0.970  0.020  1.090
 YA1  C29  H47  single  0.970  0.020  1.090
 YA1  C29  H48  single  0.970  0.020  1.090
 YA1  C28  H49  single  0.970  0.020  1.090
 YA1  C28  H50  single  0.970  0.020  1.090
 YA1  C28  H51  single  0.970  0.020  1.090
 YA1  O3   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
 YA1  H1   O2   C3   108.37  3.000
 YA1  H2   C3   C4   107.23  3.000
 YA1  H2   C3   C2   107.96  3.000
 YA1  C4   C3   C2   109.14  3.000
 YA1  H2   C3   O2   110.42  3.000
 YA1  C4   C3   O2   107.99  3.000
 YA1  C2   C3   O2   113.90  3.000
 YA1  C1   C2   C9   121.59  3.000
 YA1  C1   C2   C3   114.31  3.000
 YA1  C9   C2   C3   124.04  3.000
 YA1  H4   C9   H3   116.24  3.000
 YA1  H4   C9   C2   122.95  3.000
 YA1  H3   C9   C2   120.81  3.000
 YA1  H5   C1   C6   108.70  3.000
 YA1  H5   C1   O1   110.89  3.000
 YA1  C6   C1   O1   107.45  3.000
 YA1  H5   C1   C2   108.89  3.000
 YA1  C6   C1   C2   109.24  3.000
 YA1  O1   C1   C2   111.62  3.000
 YA1  H6   O1   C1   108.01  3.000
 YA1  H8   C6   H7   107.00  3.000
 YA1  H8   C6   C5   109.86  3.000
 YA1  H7   C6   C5   111.42  3.000
 YA1  H8   C6   C1   107.21  3.000
 YA1  H7   C6   C1   109.93  3.000
 YA1  C5   C6   C1   111.24  3.000
 YA1  H10  C4   H9   107.17  3.000
 YA1  H10  C4   C5   112.36  3.000
 YA1  H9   C4   C5   109.42  3.000
 YA1  H10  C4   C3   109.14  3.000
 YA1  H9   C4   C3   108.10  3.000
 YA1  C5   C4   C3   110.51  3.000
 YA1  C10  C5   C4   125.06  3.000
 YA1  C10  C5   C6   121.39  3.000
 YA1  C4   C5   C6   113.55  3.000
 YA1  H11  C10  C11  116.97  3.000
 YA1  H11  C10  C5   116.64  3.000
 YA1  C11  C10  C5   126.39  3.000
 YA1  H12  C11  C12  117.10  3.000
 YA1  H12  C11  C10  116.39  3.000
 YA1  C12  C11  C10  126.51  3.000
 YA1  C17  C12  C13  111.46  3.000
 YA1  C17  C12  C11  122.97  3.000
 YA1  C13  C12  C11  125.57  3.000
 YA1  H14  C13  H13  106.18  3.000
 YA1  H14  C13  C14  109.77  3.000
 YA1  H13  C13  C14  108.19  3.000
 YA1  H14  C13  C12  112.38  3.000
 YA1  H13  C13  C12  107.90  3.000
 YA1  C14  C13  C12  112.14  3.000
 YA1  H16  C14  H15  105.97  3.000
 YA1  H16  C14  C15  110.07  3.000
 YA1  H15  C14  C15  109.53  3.000
 YA1  H16  C14  C13  109.32  3.000
 YA1  H15  C14  C13  108.90  3.000
 YA1  C15  C14  C13  112.81  3.000
 YA1  H18  C15  H17  106.32  3.000
 YA1  H18  C15  C16  111.67  3.000
 YA1  H17  C15  C16  108.31  3.000
 YA1  H18  C15  C14  109.28  3.000
 YA1  H17  C15  C14  109.21  3.000
 YA1  C16  C15  C14  111.86  3.000
 YA1  H19  C17  C18  106.95  3.000
 YA1  H19  C17  C16  105.22  3.000
 YA1  C18  C17  C16  104.17  3.000
 YA1  H19  C17  C12  106.18  3.000
 YA1  C18  C17  C12  120.84  3.000
 YA1  C16  C17  C12  112.40  3.000
 YA1  C20  C16  C23  111.08  3.000
 YA1  C20  C16  C17  100.07  3.000
 YA1  C23  C16  C17  110.73  3.000
 YA1  C20  C16  C15  115.93  3.000
 YA1  C17  C16  C15  107.44  3.000
 YA1  C23  C16  C15  110.97  3.000
 YA1  H22  C23  H21  107.23  3.000
 YA1  H22  C23  H20  106.75  3.000
 YA1  H21  C23  H20  107.29  3.000
 YA1  H22  C23  C16  111.82  3.000
 YA1  H21  C23  C16  111.29  3.000
 YA1  H20  C23  C16  112.17  3.000
 YA1  H24  C18  H23  106.81  3.000
 YA1  H24  C18  C19  112.72  3.000
 YA1  H23  C18  C19  110.56  3.000
 YA1  H24  C18  C17  112.24  3.000
 YA1  H23  C18  C17  111.13  3.000
 YA1  C19  C18  C17  103.45  3.000
 YA1  H26  C19  H25  106.29  3.000
 YA1  H26  C19  C20  110.80  3.000
 YA1  H25  C19  C20  110.53  3.000
 YA1  H26  C19  C18  111.24  3.000
 YA1  H25  C19  C18  110.67  3.000
 YA1  C20  C19  C18  107.35  3.000
 YA1  H27  C20  C21  108.15  3.000
 YA1  H27  C20  C19  108.08  3.000
 YA1  C21  C20  C19  111.95  3.000
 YA1  H27  C20  C16  105.90  3.000
 YA1  C19  C20  C16  103.71  3.000
 YA1  C21  C20  C16  118.50  3.000
 YA1  H28  C21  C24  107.04  3.000
 YA1  H28  C21  C22  107.28  3.000
 YA1  C24  C21  C22  110.95  3.000
 YA1  H28  C21  C20  106.34  3.000
 YA1  C24  C21  C20  111.06  3.000
 YA1  C22  C21  C20  113.77  3.000
 YA1  H31  C22  H30  106.60  3.000
 YA1  H31  C22  H29  107.42  3.000
 YA1  H30  C22  H29  107.53  3.000
 YA1  H31  C22  C21  111.08  3.000
 YA1  H30  C22  C21  111.78  3.000
 YA1  H29  C22  C21  112.15  3.000
 YA1  H32  C24  C25  107.12  3.000
 YA1  H32  C24  C31  105.97  3.000
 YA1  C25  C24  C31  111.03  3.000
 YA1  H32  C24  C21  107.59  3.000
 YA1  C25  C24  C21  112.19  3.000
 YA1  C31  C24  C21  112.51  3.000
 YA1  H34  C31  H33  105.48  3.000
 YA1  H34  C31  C32  109.43  3.000
 YA1  H33  C31  C32  108.00  3.000
 YA1  H34  C31  C24  110.20  3.000
 YA1  H33  C31  C24  108.62  3.000
 YA1  C32  C31  C24  114.69  3.000
 YA1  H36  C32  H35  106.10  3.000
 YA1  H36  C32  C33  109.15  3.000
 YA1  H35  C32  C33  108.75  3.000
 YA1  H36  C32  C31  109.33  3.000
 YA1  H35  C32  C31  110.34  3.000
 YA1  C33  C32  C31  112.92  3.000
 YA1  H38  C33  H37  106.04  3.000
 YA1  H38  C33  C34  109.57  3.000
 YA1  H37  C33  C34  109.41  3.000
 YA1  H38  C33  C32  109.31  3.000
 YA1  H37  C33  C32  109.34  3.000
 YA1  C34  C33  C32  112.94  3.000
 YA1  H41  C34  H40  107.57  3.000
 YA1  H41  C34  H39  107.59  3.000
 YA1  H40  C34  H39  107.49  3.000
 YA1  H41  C34  C33  111.52  3.000
 YA1  H40  C34  C33  111.18  3.000
 YA1  H39  C34  C33  111.29  3.000
 YA1  H43  C25  H42  106.06  3.000
 YA1  H43  C25  C26  110.06  3.000
 YA1  H42  C25  C26  108.38  3.000
 YA1  H43  C25  C24  109.22  3.000
 YA1  H42  C25  C24  109.98  3.000
 YA1  C26  C25  C24  112.91  3.000
 YA1  H45  C26  H44  105.76  3.000
 YA1  H45  C26  C27  108.18  3.000
 YA1  H44  C26  C27  108.08  3.000
 YA1  H45  C26  C25  108.49  3.000
 YA1  H44  C26  C25  110.25  3.000
 YA1  C27  C26  C25  115.61  3.000
 YA1  O3   C27  C28  109.78  3.000
 YA1  O3   C27  C29  106.21  3.000
 YA1  C28  C27  C29  109.61  3.000
 YA1  O3   C27  C26  110.61  3.000
 YA1  C28  C27  C26  109.06  3.000
 YA1  C29  C27  C26  111.53  3.000
 YA1  H48  C29  H47  107.79  3.000
 YA1  H48  C29  H46  107.86  3.000
 YA1  H47  C29  H46  107.73  3.000
 YA1  H48  C29  C27  112.18  3.000
 YA1  H47  C29  C27  110.92  3.000
 YA1  H46  C29  C27  110.20  3.000
 YA1  H51  C28  H50  107.89  3.000
 YA1  H51  C28  H49  107.46  3.000
 YA1  H50  C28  H49  108.06  3.000
 YA1  H51  C28  C27  111.19  3.000
 YA1  H50  C28  C27  111.06  3.000
 YA1  H49  C28  C27  111.03  3.000
 YA1  H52  O3   C27  107.92  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
 YA1  Var_01  C6   C5   C4   C3    55.68  30.0  1
 YA1  Var_02  C4   C5   C6   C1   -55.23  30.0  1
 YA1  Var_03  C15  C14  C13  C12   49.91  30.0  1
 YA1  Var_04  C16  C15  C14  C13  -53.23  30.0  1
 YA1  Var_05  C17  C12  C13  C14  -52.08  30.0  1
 YA1  Var_06  C20  C19  C18  C17   11.13  30.0  1
 YA1  Var_07  C11  C10  C5   C6   179.79  30.0  2
 YA1  Var_08  C12  C11  C10  C5   178.82  30.0  2
 YA1  Var_09  C13  C12  C11  C10   -1.04  30.0  2
 YA1  Var_10  H3   C9   C2   C3   179.15  30.0  2
 YA1  Var_11  C33  C32  C31  C24  175.21  30.0  1
 YA1  Var_12  C27  C26  C25  C24  178.64  30.0  3
 YA1  Var_13  C34  C33  C32  C31  179.56  30.0  2
 YA1  Var_14  C29  C27  C26  C25   62.83  30.0  3
 YA1  Var_15  H39  C34  C33  C32  -60.01  30.0  3
 YA1  Var_16  H46  C29  C27  C26   59.28  30.0  3
 YA1  Var_17  H49  C28  C27  C26   59.58  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
 YA1  chir_01  C3   C2   C4   O2   negativ
 YA1  chir_02  C1   O1   C6   C2   positiv
 YA1  chir_03  C17  C12  C16  C18  negativ
 YA1  chir_04  C16  C17  C15  C20  positiv
 YA1  chir_05  C20  C19  C21  C16  positiv
 YA1  chir_06  C21  C22  C20  C24  negativ
 YA1  chir_07  C24  C25  C31  C21  negativ

