# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 07:38:24 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-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]2/C(=C/C=C3C[C@@H](O)C(=CCO)[C@H](O)C3)[C@@H](CC[C@]12C)CC=C
#
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
 YI4  YI4  (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol  ligand  85  35  .  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_YI4
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
 YI4  O03  O  OH1   0  -0.680    8.3577  -3.2813   0.0832
 YI4  C25  C  CT    0   0.201    8.8360  -1.9924  -0.2851
 YI4  C26  C  CH3   0  -0.684    9.4636  -1.3003   0.9244
 YI4  C27  C  CH3   0  -0.666    9.8798  -2.1223  -1.3945
 YI4  C24  C  CH2   0  -0.406    7.6282  -1.2186  -0.8200
 YI4  C23  C  CH2   0  -0.435    6.5043  -0.9550   0.1748
 YI4  C22  C  CH2   0  -0.412    5.3213  -0.2452  -0.4771
 YI4  C20  C  CH1   0  -0.229    4.2577   0.2492   0.5175
 YI4  C21  C  CH3   0  -0.674    4.7846   1.4782   1.2548
 YI4  C17  C  CH1   0  -0.172    2.9306   0.4967  -0.2125
 YI4  C16  C  CH2   0  -0.444    2.3624  -0.8042  -0.8427
 YI4  C15  C  CH2   0  -0.454    0.8257  -0.7130  -0.7755
 YI4  C14  C  CH1   0  -0.263    0.5767   0.7364  -0.3889
 YI4  C13  C  CT    0  -0.054    1.7331   1.0692   0.5828
 YI4  C18  C  CH3   0  -0.681    1.5525   0.3322   1.9136
 YI4  C12  C  CH2   0  -0.423    1.7271   2.5844   0.7869
 YI4  C11  C  CH2   0  -0.424    0.3759   3.0719   1.3071
 YI4  C09  C  CH1   0  -0.341   -0.8294   2.6407   0.4584
 YI4  C28  C  CH2   0  -0.478   -0.9738   3.4785  -0.8311
 YI4  C29  C  C1    0  -0.152   -1.2370   4.9233  -0.5534
 YI4  C30  C  C2    0  -0.535   -0.4586   5.9277  -0.9406
 YI4  C08  C  C     0   0.207   -0.7642   1.1683   0.1168
 YI4  C07  C  C1    0  -0.383   -1.8076   0.3265   0.1995
 YI4  C06  C  C1    0  -0.326   -3.1583   0.6650   0.6084
 YI4  C05  C  C     0   0.133   -4.2005  -0.1749   0.7073
 YI4  C10  C  CH2   0  -0.548   -5.5610   0.3175   1.0963
 YI4  C01  C  CH1   0  -0.015   -6.5888  -0.0109   0.0057
 YI4  O01  O  OH1   0  -0.666   -6.2887   0.6497  -1.2078
 YI4  C04  C  CH2   0  -0.546   -4.1755  -1.6425   0.4055
 YI4  C03  C  CH1   0   0.057   -5.2089  -2.0033  -0.6785
 YI4  O02  O  OH1   0  -0.666   -5.2558  -3.3902  -0.8942
 YI4  C02  C  C     0   0.062   -6.5687  -1.4935  -0.2699
 YI4  C32  C  C1    0  -0.335   -7.6173  -2.3005  -0.1192
 YI4  C33  C  CH2   0  -0.196   -8.9978  -1.9340   0.3243
 YI4  O04  O  OH1   0  -0.676   -9.9134  -2.6175  -0.5095
 YI4  H1   H  HOH1  0   0.440    9.0992  -3.7853   0.4346
 YI4  H2   H  HCH3  0   0.227   10.3616  -1.8334   1.2466
 YI4  H3   H  HCH3  0   0.223    9.7593  -0.2779   0.6855
 YI4  H4   H  HCH3  0   0.235    8.7785  -1.2628   1.7717
 YI4  H5   H  HCH3  0   0.228    9.4638  -2.6220  -2.2714
 YI4  H6   H  HCH3  0   0.221   10.2451  -1.1430  -1.7071
 YI4  H7   H  HCH3  0   0.225   10.7437  -2.7002  -1.0558
 YI4  H8   H  HCH2  0   0.215    7.9862  -0.2598  -1.2087
 YI4  H9   H  HCH2  0   0.218    7.2306  -1.7624  -1.6854
 YI4  H10  H  HCH2  0   0.216    6.1588  -1.8941   0.6150
 YI4  H11  H  HCH2  0   0.216    6.8848  -0.3524   1.0031
 YI4  H12  H  HCH2  0   0.204    5.6823   0.6173  -1.0514
 YI4  H13  H  HCH2  0   0.232    4.8739  -0.9235  -1.2078
 YI4  H14  H  HCH1  0   0.205    4.0910  -0.5484   1.2536
 YI4  H15  H  HCH3  0   0.213    4.8319   2.3438   0.5898
 YI4  H16  H  HCH3  0   0.229    4.1708   1.7504   2.1124
 YI4  H17  H  HCH3  0   0.230    5.7919   1.3080   1.6383
 YI4  H18  H  HCH1  0   0.206    3.1318   1.2146  -1.0210
 YI4  H19  H  HCH2  0   0.232    2.7039  -0.9245  -1.8714
 YI4  H20  H  HCH2  0   0.221    2.7232  -1.6811  -0.2987
 YI4  H21  H  HCH2  0   0.234    0.3471  -0.9813  -1.7189
 YI4  H22  H  HCH2  0   0.220    0.4300  -1.3939  -0.0179
 YI4  H23  H  HCH1  0   0.239    0.7784   1.3380  -1.2898
 YI4  H24  H  HCH3  0   0.232    1.7205  -0.7413   1.8126
 YI4  H25  H  HCH3  0   0.230    2.2501   0.7008   2.6677
 YI4  H26  H  HCH3  0   0.234    0.5465   0.4627   2.3133
 YI4  H27  H  HCH2  0   0.232    2.5026   2.8984   1.4868
 YI4  H28  H  HCH2  0   0.212    1.9619   3.0687  -0.1683
 YI4  H29  H  HCH2  0   0.230    0.2297   2.7065   2.3267
 YI4  H30  H  HCH2  0   0.234    0.3850   4.1620   1.3836
 YI4  H31  H  HCH1  0   0.241   -1.7199   2.8369   1.0606
 YI4  H32  H  HCH2  0   0.235   -0.0868   3.3822  -1.4619
 YI4  H33  H  HCH2  0   0.245   -1.8116   3.0667  -1.4027
 YI4  H35  H  H     0   0.238   -2.1407   5.1457   0.0095
 YI4  H36  H  H     0   0.229    0.4537   5.7541  -1.4999
 YI4  H37  H  H     0   0.234   -0.7036   6.9576  -0.7153
 YI4  H39  H  H     0   0.233   -1.6340  -0.7050  -0.0875
 YI4  H40  H  H     0   0.229   -3.3576   1.7042   0.8498
 YI4  H41  H  HCH2  0   0.251   -5.8906  -0.1689   2.0212
 YI4  H42  H  HCH2  0   0.257   -5.5538   1.3941   1.2918
 YI4  H43  H  HCH1  0   0.228   -7.5738   0.2951   0.3743
 YI4  H44  H  HOH1  0   0.450   -6.0763   1.5676  -1.0084
 YI4  H45  H  HCH2  0   0.253   -3.1891  -1.9825   0.0857
 YI4  H46  H  HCH2  0   0.245   -4.4341  -2.2029   1.3121
 YI4  H47  H  HCH1  0   0.224   -4.9148  -1.4833  -1.6010
 YI4  H48  H  HOH1  0   0.456   -4.3934  -3.6704  -1.2164
 YI4  H49  H  H     0   0.248   -7.4823  -3.3620  -0.2990
 YI4  H50  H  HCH2  0   0.212   -9.1221  -2.2370   1.3731
 YI4  H51  H  HCH2  0   0.209   -9.1619  -0.8514   0.2923
 YI4  H52  H  HOH1  0   0.455  -10.7955  -2.4867  -0.1503

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
 YI4  O04  C33  single  1.414  0.020  1.414
 YI4  C33  C32  single  1.496  0.020  1.496
 YI4  C32  C02  double  1.332  0.020  1.332
 YI4  O01  C01  single  1.414  0.020  1.414
 YI4  C02  C01  single  1.508  0.020  1.508
 YI4  C02  C03  single  1.509  0.020  1.509
 YI4  C01  C10  single  1.534  0.020  1.534
 YI4  C03  O02  single  1.404  0.020  1.404
 YI4  C03  C04  single  1.541  0.020  1.541
 YI4  C10  C05  single  1.498  0.020  1.498
 YI4  C04  C05  single  1.498  0.020  1.498
 YI4  C05  C06  double  1.342  0.020  1.342
 YI4  C06  C07  single  1.451  0.020  1.451
 YI4  C07  C08  double  1.343  0.020  1.343
 YI4  C15  C14  single  1.521  0.020  1.521
 YI4  C15  C16  single  1.541  0.020  1.541
 YI4  C08  C14  single  1.497  0.020  1.497
 YI4  C08  C09  single  1.513  0.020  1.513
 YI4  C14  C13  single  1.547  0.020  1.547
 YI4  C18  C13  single  1.532  0.020  1.532
 YI4  C16  C17  single  1.553  0.020  1.553
 YI4  C09  C28  single  1.545  0.020  1.545
 YI4  C09  C11  single  1.536  0.020  1.536
 YI4  C28  C29  single  1.495  0.020  1.495
 YI4  C13  C17  single  1.547  0.020  1.547
 YI4  C13  C12  single  1.529  0.020  1.529
 YI4  C27  C25  single  1.529  0.020  1.529
 YI4  C29  C30  double  1.328  0.020  1.328
 YI4  C17  C20  single  1.535  0.020  1.535
 YI4  C24  C25  single  1.531  0.020  1.531
 YI4  C24  C23  single  1.524  0.020  1.524
 YI4  C11  C12  single  1.528  0.020  1.528
 YI4  C22  C23  single  1.526  0.020  1.526
 YI4  C22  C20  single  1.538  0.020  1.538
 YI4  C25  O03  single  1.423  0.020  1.423
 YI4  C25  C26  single  1.528  0.020  1.528
 YI4  C20  C21  single  1.527  0.020  1.527
 YI4  O03  H1   single  0.850  0.020  0.980
 YI4  C26  H2   single  0.970  0.020  1.090
 YI4  C26  H3   single  0.970  0.020  1.090
 YI4  C26  H4   single  0.970  0.020  1.090
 YI4  C27  H5   single  0.970  0.020  1.090
 YI4  C27  H6   single  0.970  0.020  1.090
 YI4  C27  H7   single  0.970  0.020  1.090
 YI4  C24  H8   single  0.970  0.020  1.090
 YI4  C24  H9   single  0.970  0.020  1.090
 YI4  C23  H10  single  0.970  0.020  1.090
 YI4  C23  H11  single  0.970  0.020  1.090
 YI4  C22  H12  single  0.970  0.020  1.090
 YI4  C22  H13  single  0.970  0.020  1.090
 YI4  C20  H14  single  0.970  0.020  1.090
 YI4  C21  H15  single  0.970  0.020  1.090
 YI4  C21  H16  single  0.970  0.020  1.090
 YI4  C21  H17  single  0.970  0.020  1.090
 YI4  C17  H18  single  0.970  0.020  1.090
 YI4  C16  H19  single  0.970  0.020  1.090
 YI4  C16  H20  single  0.970  0.020  1.090
 YI4  C15  H21  single  0.970  0.020  1.090
 YI4  C15  H22  single  0.970  0.020  1.090
 YI4  C14  H23  single  0.970  0.020  1.090
 YI4  C18  H24  single  0.970  0.020  1.090
 YI4  C18  H25  single  0.970  0.020  1.090
 YI4  C18  H26  single  0.970  0.020  1.090
 YI4  C12  H27  single  0.970  0.020  1.090
 YI4  C12  H28  single  0.970  0.020  1.090
 YI4  C11  H29  single  0.970  0.020  1.090
 YI4  C11  H30  single  0.970  0.020  1.090
 YI4  C09  H31  single  0.970  0.020  1.090
 YI4  C28  H32  single  0.970  0.020  1.090
 YI4  C28  H33  single  0.970  0.020  1.090
 YI4  C29  H35  single  0.930  0.020  1.080
 YI4  C30  H36  single  0.930  0.020  1.080
 YI4  C30  H37  single  0.930  0.020  1.080
 YI4  C07  H39  single  0.930  0.020  1.080
 YI4  C06  H40  single  0.930  0.020  1.080
 YI4  C10  H41  single  0.970  0.020  1.090
 YI4  C10  H42  single  0.970  0.020  1.090
 YI4  C01  H43  single  0.970  0.020  1.090
 YI4  O01  H44  single  0.850  0.020  0.980
 YI4  C04  H45  single  0.970  0.020  1.090
 YI4  C04  H46  single  0.970  0.020  1.090
 YI4  C03  H47  single  0.970  0.020  1.090
 YI4  O02  H48  single  0.850  0.020  0.980
 YI4  C32  H49  single  0.930  0.020  1.080
 YI4  C33  H50  single  0.970  0.020  1.090
 YI4  C33  H51  single  0.970  0.020  1.090
 YI4  O04  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
 YI4  H1   O03  C25  108.04  3.000
 YI4  C24  C25  C27  109.15  3.000
 YI4  C24  C25  C26  111.81  3.000
 YI4  C27  C25  C26  109.42  3.000
 YI4  C26  C25  O03  110.07  3.000
 YI4  C24  C25  O03  106.44  3.000
 YI4  C27  C25  O03  109.89  3.000
 YI4  H4   C26  H3   107.96  3.000
 YI4  H4   C26  H2   107.70  3.000
 YI4  H3   C26  H2   107.40  3.000
 YI4  H4   C26  C25  111.88  3.000
 YI4  H3   C26  C25  111.25  3.000
 YI4  H2   C26  C25  110.48  3.000
 YI4  H7   C27  H6   107.38  3.000
 YI4  H7   C27  H5   107.94  3.000
 YI4  H6   C27  H5   107.96  3.000
 YI4  H7   C27  C25  111.08  3.000
 YI4  H6   C27  C25  111.12  3.000
 YI4  H5   C27  C25  111.20  3.000
 YI4  H9   C24  H8   105.82  3.000
 YI4  H9   C24  C23  109.48  3.000
 YI4  H8   C24  C23  108.75  3.000
 YI4  H9   C24  C25  108.13  3.000
 YI4  H8   C24  C25  107.98  3.000
 YI4  C23  C24  C25  116.18  3.000
 YI4  H11  C23  H10  106.18  3.000
 YI4  H11  C23  C22  109.71  3.000
 YI4  H10  C23  C22  109.06  3.000
 YI4  H11  C23  C24  109.47  3.000
 YI4  H10  C23  C24  110.32  3.000
 YI4  C22  C23  C24  111.92  3.000
 YI4  H13  C22  H12  105.83  3.000
 YI4  H13  C22  C20  110.41  3.000
 YI4  H12  C22  C20  108.26  3.000
 YI4  H13  C22  C23  108.32  3.000
 YI4  H12  C22  C23  109.52  3.000
 YI4  C20  C22  C23  114.17  3.000
 YI4  H14  C20  C17  107.74  3.000
 YI4  H14  C20  C21  108.26  3.000
 YI4  C17  C20  C21  113.47  3.000
 YI4  H14  C20  C22  107.76  3.000
 YI4  C21  C20  C22  109.41  3.000
 YI4  C17  C20  C22  110.02  3.000
 YI4  H17  C21  H16  106.42  3.000
 YI4  H17  C21  H15  107.31  3.000
 YI4  H16  C21  H15  107.80  3.000
 YI4  H17  C21  C20  111.26  3.000
 YI4  H16  C21  C20  112.75  3.000
 YI4  H15  C21  C20  111.02  3.000
 YI4  H18  C17  C13  106.13  3.000
 YI4  H18  C17  C16  108.38  3.000
 YI4  C13  C17  C16  103.61  3.000
 YI4  H18  C17  C20  107.26  3.000
 YI4  C13  C17  C20  118.98  3.000
 YI4  C16  C17  C20  111.98  3.000
 YI4  H20  C16  H19  106.12  3.000
 YI4  H20  C16  C15  110.79  3.000
 YI4  H19  C16  C15  111.10  3.000
 YI4  H20  C16  C17  110.44  3.000
 YI4  H19  C16  C17  111.13  3.000
 YI4  C15  C16  C17  107.31  3.000
 YI4  H22  C15  H21  106.70  3.000
 YI4  H22  C15  C14  111.00  3.000
 YI4  H21  C15  C14  112.47  3.000
 YI4  H22  C15  C16  110.76  3.000
 YI4  H21  C15  C16  112.65  3.000
 YI4  C14  C15  C16  103.35  3.000
 YI4  H23  C14  C08  106.42  3.000
 YI4  H23  C14  C13  105.03  3.000
 YI4  C08  C14  C13  113.29  3.000
 YI4  H23  C14  C15  106.41  3.000
 YI4  C13  C14  C15  104.02  3.000
 YI4  C08  C14  C15  120.51  3.000
 YI4  C12  C13  C18  111.12  3.000
 YI4  C12  C13  C14  107.11  3.000
 YI4  C18  C13  C14  110.74  3.000
 YI4  C12  C13  C17  116.00  3.000
 YI4  C18  C13  C17  111.08  3.000
 YI4  C14  C13  C17  100.15  3.000
 YI4  H26  C18  H25  107.22  3.000
 YI4  H26  C18  H24  107.08  3.000
 YI4  H25  C18  H24  107.33  3.000
 YI4  H26  C18  C13  111.69  3.000
 YI4  H25  C18  C13  111.25  3.000
 YI4  H24  C18  C13  112.01  3.000
 YI4  H28  C12  H27  106.24  3.000
 YI4  H28  C12  C11  110.19  3.000
 YI4  H27  C12  C11  108.57  3.000
 YI4  H28  C12  C13  108.69  3.000
 YI4  H27  C12  C13  111.60  3.000
 YI4  C11  C12  C13  111.42  3.000
 YI4  H30  C11  H29  105.63  3.000
 YI4  H30  C11  C09  108.98  3.000
 YI4  H29  C11  C09  108.46  3.000
 YI4  H30  C11  C12  109.56  3.000
 YI4  H29  C11  C12  109.23  3.000
 YI4  C09  C11  C12  114.60  3.000
 YI4  H31  C09  C08  109.52  3.000
 YI4  H31  C09  C28  106.65  3.000
 YI4  C08  C09  C28  110.09  3.000
 YI4  H31  C09  C11  106.54  3.000
 YI4  C28  C09  C11  112.49  3.000
 YI4  C08  C09  C11  111.36  3.000
 YI4  H33  C28  H32  106.66  3.000
 YI4  H33  C28  C29  109.02  3.000
 YI4  H32  C28  C29  109.60  3.000
 YI4  H33  C28  C09  107.67  3.000
 YI4  H32  C28  C09  110.99  3.000
 YI4  C29  C28  C09  112.69  3.000
 YI4  H35  C29  C30  118.89  3.000
 YI4  H35  C29  C28  116.11  3.000
 YI4  C30  C29  C28  125.00  3.000
 YI4  H37  C30  H36  116.76  3.000
 YI4  H37  C30  C29  121.75  3.000
 YI4  H36  C30  C29  121.49  3.000
 YI4  C07  C08  C09  124.24  3.000
 YI4  C09  C08  C14  113.31  3.000
 YI4  C07  C08  C14  122.40  3.000
 YI4  H39  C07  C06  116.44  3.000
 YI4  H39  C07  C08  117.09  3.000
 YI4  C06  C07  C08  126.45  3.000
 YI4  H40  C06  C05  116.12  3.000
 YI4  H40  C06  C07  117.18  3.000
 YI4  C05  C06  C07  126.69  3.000
 YI4  C04  C05  C10  112.91  3.000
 YI4  C04  C05  C06  125.80  3.000
 YI4  C10  C05  C06  121.24  3.000
 YI4  H42  C10  H41  106.74  3.000
 YI4  H42  C10  C01  110.00  3.000
 YI4  H41  C10  C01  107.66  3.000
 YI4  H42  C10  C05  111.33  3.000
 YI4  H41  C10  C05  110.27  3.000
 YI4  C01  C10  C05  110.70  3.000
 YI4  H43  C01  C02  110.38  3.000
 YI4  H43  C01  O01  110.44  3.000
 YI4  C02  C01  O01  107.44  3.000
 YI4  H43  C01  C10  107.66  3.000
 YI4  C02  C01  C10  109.36  3.000
 YI4  O01  C01  C10  111.59  3.000
 YI4  H44  O01  C01  108.32  3.000
 YI4  H46  C04  H45  107.22  3.000
 YI4  H46  C04  C03  107.68  3.000
 YI4  H45  C04  C03  109.10  3.000
 YI4  H46  C04  C05  109.27  3.000
 YI4  H45  C04  C05  112.29  3.000
 YI4  C03  C04  C05  111.09  3.000
 YI4  H47  C03  C02  107.98  3.000
 YI4  H47  C03  O02  110.31  3.000
 YI4  C02  C03  O02  110.20  3.000
 YI4  H47  C03  C04  107.48  3.000
 YI4  O02  C03  C04  111.21  3.000
 YI4  C02  C03  C04  109.57  3.000
 YI4  H48  O02  C03  108.01  3.000
 YI4  C32  C02  C03  122.38  3.000
 YI4  C03  C02  C01  113.19  3.000
 YI4  C32  C02  C01  124.37  3.000
 YI4  H49  C32  C33  113.81  3.000
 YI4  H49  C32  C02  118.43  3.000
 YI4  C33  C32  C02  127.72  3.000
 YI4  H51  C33  H50  106.47  3.000
 YI4  H51  C33  O04  111.31  3.000
 YI4  H50  C33  O04  110.87  3.000
 YI4  H51  C33  C32  111.83  3.000
 YI4  H50  C33  C32  108.65  3.000
 YI4  O04  C33  C32  107.71  3.000
 YI4  H52  O04  C33  107.93  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
 YI4  Var_01  C14  C15  C16  C17    11.50  30.0  1
 YI4  Var_02  C09  C11  C12  C13   -53.71  30.0  1
 YI4  Var_03  C03  C04  C05  C10    55.27  30.0  1
 YI4  Var_04  C04  C05  C10  C01   -56.21  30.0  1
 YI4  Var_05  C06  C07  C08  C14  -176.57  30.0  2
 YI4  Var_06  C05  C06  C07  C08  -179.18  30.0  1
 YI4  Var_07  C10  C05  C06  C07  -177.76  30.0  2
 YI4  Var_08  C33  C32  C02  C01     0.69  30.0  2
 YI4  Var_09  C30  C29  C28  C09   119.96  30.0  3
 YI4  Var_10  O04  C33  C32  C02   136.84  30.0  1
 YI4  Var_11  C23  C24  C25  O03    63.43  30.0  2
 YI4  Var_12  C22  C23  C24  C25  -176.96  30.0  3
 YI4  Var_13  C20  C22  C23  C24  -170.62  30.0  1
 YI4  Var_14  H36  C30  C29  C28    -0.29   0.0  2
 YI4  Var_15  H5   C27  C25  O03    58.53  30.0  3
 YI4  Var_16  H2   C26  C25  O03    65.71  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
 YI4  chir_01  C20  C17  C22  C21  negativ
 YI4  chir_02  C17  C16  C13  C20  negativ
 YI4  chir_03  C14  C13  C08  C15  positiv
 YI4  chir_04  C13  C17  C12  C14  negativ
 YI4  chir_05  C09  C08  C28  C11  positiv
 YI4  chir_06  C01  O01  C10  C02  positiv
 YI4  chir_07  C03  O02  C04  C02  positiv

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
 YI4  plan-1  C28  0.020
 YI4  plan-1  C29  0.020
 YI4  plan-1  C30  0.020
 YI4  plan-1  H35  0.020
 YI4  plan-1  H36  0.020
 YI4  plan-1  H37  0.020

