# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 04:15:47 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC[C@@H](O)c1ccc(O)cc1)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
#
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
 8BF  8BF  "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-oxidanyl-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol"
  ligand  79  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8BF
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
 8BF  O35  O  OH1   0  -0.635  -10.9260  -1.7681   2.3166
 8BF  C26  C  CR6   0   0.338   -9.9127  -1.3787   1.5148
 8BF  C25  C  CR16  0  -0.323   -9.8360  -0.0333   1.1666
 8BF  C24  C  CR16  0  -0.306   -8.8097   0.4083   0.3457
 8BF  C27  C  CR16  0  -0.369   -8.9544  -2.2649   1.0279
 8BF  C28  C  CR16  0  -0.308   -7.9336  -1.8035   0.2103
 8BF  C23  C  CR6   0   0.126   -7.8399  -0.4609  -0.1432
 8BF  C22  C  CH1   0  -0.047   -6.7008   0.0570  -0.9928
 8BF  O34  O  OH1   0  -0.665   -6.5009  -0.7174  -2.1585
 8BF  C21  C  CH2   0  -0.456   -5.4252   0.1948  -0.1637
 8BF  C20  C  CH2   0  -0.425   -4.2732   0.8680  -0.8993
 8BF  C19  C  CH2   0  -0.411   -3.0321   0.9872  -0.0200
 8BF  C18  C  CH1   0  -0.231   -1.7976   1.5736  -0.7203
 8BF  C33  C  CH3   0  -0.672   -2.0431   3.0325  -1.0967
 8BF  C17  C  CR15  0  -0.165   -0.5563   1.3818   0.1633
 8BF  C13  C  CR5   0  -0.059    0.8170   1.8730  -0.3566
 8BF  C32  C  CH3   0  -0.679    1.0406   1.4159  -1.8002
 8BF  C12  C  CH2   0  -0.418    1.1069   3.3686  -0.2064
 8BF  C11  C  CH2   0  -0.434    2.5804   3.6878  -0.4591
 8BF  C10  C  CH2   0  -0.506    3.5263   2.8493   0.4068
 8BF  C16  C  CH2   0  -0.450   -0.3026  -0.1125   0.5001
 8BF  C15  C  CH2   0  -0.455    1.2195  -0.3020   0.6351
 8BF  C14  C  CR15  0  -0.244    1.7607   1.1185   0.6138
 8BF  C9   C  C     0   0.158    3.2079   1.3804   0.3357
 8BF  C8   C  C1    0  -0.369    4.0930   0.4019   0.0847
 8BF  C7   C  C1    0  -0.329    5.5065   0.5728  -0.1977
 8BF  C6   C  C     0   0.115    6.4080  -0.4008  -0.3994
 8BF  C1   C  CH2   0  -0.511    7.8445  -0.0796  -0.6918
 8BF  C5   C  CH2   0  -0.527    6.1260  -1.8745  -0.3367
 8BF  C4   C  CH1   0   0.048    7.0361  -2.5527   0.6950
 8BF  O30  O  OH1   0  -0.665    6.7562  -3.9290   0.6809
 8BF  C3   C  C     0   0.066    8.4749  -2.2201   0.3834
 8BF  C31  C  C2    0  -0.604    9.4075  -3.1311   0.1283
 8BF  C2   C  CH1   0  -0.002    8.7738  -0.7421   0.3243
 8BF  O29  O  OH1   0  -0.664    8.5514  -0.1169   1.5734
 8BF  H1   H  HOH1  0   0.473  -10.8629  -2.7114   2.5027
 8BF  H2   H  HCR6  0   0.260  -10.5802   0.6620   1.5351
 8BF  H3   H  HCR6  0   0.249   -8.7669   1.4589   0.0813
 8BF  H4   H  HCR6  0   0.269   -9.0018  -3.3167   1.2873
 8BF  H5   H  HCR6  0   0.244   -7.2023  -2.5194  -0.1479
 8BF  H6   H  HCH1  0   0.234   -6.9784   1.0542  -1.3514
 8BF  H7   H  HOH1  0   0.445   -6.0179  -1.5160  -1.9228
 8BF  H8   H  HCH2  0   0.233   -5.6671   0.7705   0.7350
 8BF  H9   H  HCH2  0   0.222   -5.1159  -0.7959   0.1938
 8BF  H10  H  HCH2  0   0.214   -4.0171   0.3013  -1.7995
 8BF  H11  H  HCH2  0   0.218   -4.6060   1.8527  -1.2408
 8BF  H12  H  HCH2  0   0.205   -3.2653   1.5902   0.8663
 8BF  H13  H  HCH2  0   0.231   -2.7972  -0.0131   0.3541
 8BF  H14  H  HCH1  0   0.204   -1.6470   1.0012  -1.6457
 8BF  H15  H  HCH3  0   0.229   -1.2791   3.4179  -1.7702
 8BF  H16  H  HCH3  0   0.233   -3.0002   3.1580  -1.6031
 8BF  H17  H  HCH3  0   0.211   -2.0528   3.6682  -0.2079
 8BF  H18  H  HCR5  0   0.206   -0.7482   1.9184   1.1040
 8BF  H19  H  HCH3  0   0.230    0.4574   2.0188  -2.4984
 8BF  H20  H  HCH3  0   0.235    2.0866   1.4957  -2.0982
 8BF  H21  H  HCH3  0   0.231    0.7442   0.3770  -1.9518
 8BF  H22  H  HCH2  0   0.231    0.4955   3.9681  -0.8813
 8BF  H23  H  HCH2  0   0.211    0.8408   3.6784   0.8116
 8BF  H24  H  HCH2  0   0.222    2.8199   3.5314  -1.5144
 8BF  H25  H  HCH2  0   0.233    2.7624   4.7470  -0.2628
 8BF  H26  H  HCH2  0   0.245    4.5594   3.0651   0.1353
 8BF  H27  H  HCH2  0   0.231    3.4098   3.1659   1.4509
 8BF  H28  H  HCH2  0   0.233   -0.8214  -0.4011   1.4147
 8BF  H29  H  HCH2  0   0.221   -0.7004  -0.7515  -0.2924
 8BF  H30  H  HCH2  0   0.234    1.5007  -0.8325   1.5460
 8BF  H31  H  HCH2  0   0.221    1.6095  -0.8867  -0.2006
 8BF  H32  H  HCR5  0   0.230    1.5580   1.5526   1.6060
 8BF  H33  H  H     0   0.230    3.7217  -0.6167   0.0982
 8BF  H34  H  H     0   0.230    5.8747   1.5914  -0.2649
 8BF  H35  H  HCH2  0   0.248    8.1159  -0.4635  -1.6815
 8BF  H36  H  HCH2  0   0.252    8.0164   0.9993  -0.7085
 8BF  H37  H  HCH2  0   0.257    5.0862  -2.0887  -0.0898
 8BF  H38  H  HCH2  0   0.244    6.3295  -2.3224  -1.3172
 8BF  H39  H  HCH1  0   0.221    6.7938  -2.1223   1.6770
 8BF  H40  H  HOH1  0   0.454    7.2006  -4.3382   1.4304
 8BF  H41  H  H     0   0.240   10.4241  -2.8368  -0.1027
 8BF  H42  H  H     0   0.238    9.2049  -4.1940   0.1313
 8BF  H43  H  HCH1  0   0.226    9.8122  -0.6005  -0.0027
 8BF  H44  H  HOH1  0   0.451    9.1416  -0.5221   2.2170

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
 8BF  C31  C3   double    1.328  0.020  1.328
 8BF  O29  C2   single    1.414  0.020  1.414
 8BF  C3   C2   single    1.509  0.020  1.509
 8BF  C3   C4   single    1.509  0.020  1.509
 8BF  C2   C1   single    1.528  0.020  1.528
 8BF  C4   O30  single    1.405  0.020  1.405
 8BF  C4   C5   single    1.534  0.020  1.534
 8BF  C1   C6   single    1.501  0.020  1.501
 8BF  C5   C6   single    1.502  0.020  1.502
 8BF  C6   C7   double    1.342  0.020  1.342
 8BF  C7   C8   single    1.452  0.020  1.452
 8BF  C8   C9   double    1.343  0.020  1.343
 8BF  C9   C14  single    1.497  0.020  1.497
 8BF  C9   C10  single    1.505  0.020  1.505
 8BF  C15  C14  single    1.520  0.020  1.520
 8BF  C15  C16  single    1.540  0.020  1.540
 8BF  C32  C13  single    1.531  0.020  1.531
 8BF  C14  C13  single    1.550  0.020  1.550
 8BF  C16  C17  single    1.553  0.020  1.553
 8BF  C10  C11  single    1.532  0.020  1.532
 8BF  C21  C22  single    1.528  0.020  1.528
 8BF  C21  C20  single    1.524  0.020  1.524
 8BF  C13  C17  single    1.548  0.020  1.548
 8BF  C13  C12  single    1.531  0.020  1.531
 8BF  C19  C20  single    1.526  0.020  1.526
 8BF  C19  C18  single    1.536  0.020  1.536
 8BF  C11  C12  single    1.529  0.020  1.529
 8BF  C17  C18  single    1.536  0.020  1.536
 8BF  C22  C23  single    1.512  0.020  1.512
 8BF  C22  O34  single    1.414  0.020  1.414
 8BF  C24  C23  aromatic  1.391  0.020  1.391
 8BF  C24  C25  aromatic  1.386  0.020  1.386
 8BF  C18  C33  single    1.527  0.020  1.527
 8BF  C23  C28  aromatic  1.392  0.020  1.392
 8BF  C25  C26  aromatic  1.392  0.020  1.392
 8BF  C28  C27  aromatic  1.387  0.020  1.387
 8BF  C26  C27  aromatic  1.393  0.020  1.393
 8BF  C26  O35  single    1.350  0.020  1.350
 8BF  O35  H1   single    0.850  0.020  0.980
 8BF  C25  H2   single    0.930  0.020  1.080
 8BF  C24  H3   single    0.930  0.020  1.080
 8BF  C27  H4   single    0.930  0.020  1.080
 8BF  C28  H5   single    0.930  0.020  1.080
 8BF  C22  H6   single    0.970  0.020  1.090
 8BF  O34  H7   single    0.850  0.020  0.980
 8BF  C21  H8   single    0.970  0.020  1.090
 8BF  C21  H9   single    0.970  0.020  1.090
 8BF  C20  H10  single    0.970  0.020  1.090
 8BF  C20  H11  single    0.970  0.020  1.090
 8BF  C19  H12  single    0.970  0.020  1.090
 8BF  C19  H13  single    0.970  0.020  1.090
 8BF  C18  H14  single    0.970  0.020  1.090
 8BF  C33  H15  single    0.970  0.020  1.090
 8BF  C33  H16  single    0.970  0.020  1.090
 8BF  C33  H17  single    0.970  0.020  1.090
 8BF  C17  H18  single    0.970  0.020  1.090
 8BF  C32  H19  single    0.970  0.020  1.090
 8BF  C32  H20  single    0.970  0.020  1.090
 8BF  C32  H21  single    0.970  0.020  1.090
 8BF  C12  H22  single    0.970  0.020  1.090
 8BF  C12  H23  single    0.970  0.020  1.090
 8BF  C11  H24  single    0.970  0.020  1.090
 8BF  C11  H25  single    0.970  0.020  1.090
 8BF  C10  H26  single    0.970  0.020  1.090
 8BF  C10  H27  single    0.970  0.020  1.090
 8BF  C16  H28  single    0.970  0.020  1.090
 8BF  C16  H29  single    0.970  0.020  1.090
 8BF  C15  H30  single    0.970  0.020  1.090
 8BF  C15  H31  single    0.970  0.020  1.090
 8BF  C14  H32  single    0.970  0.020  1.090
 8BF  C8   H33  single    0.930  0.020  1.080
 8BF  C7   H34  single    0.930  0.020  1.080
 8BF  C1   H35  single    0.970  0.020  1.090
 8BF  C1   H36  single    0.970  0.020  1.090
 8BF  C5   H37  single    0.970  0.020  1.090
 8BF  C5   H38  single    0.970  0.020  1.090
 8BF  C4   H39  single    0.970  0.020  1.090
 8BF  O30  H40  single    0.850  0.020  0.980
 8BF  C31  H41  single    0.930  0.020  1.080
 8BF  C31  H42  single    0.930  0.020  1.080
 8BF  C2   H43  single    0.970  0.020  1.090
 8BF  O29  H44  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
 8BF  H1   O35  C26  110.37  3.000
 8BF  C27  C26  C25  119.31  3.000
 8BF  C27  C26  O35  122.73  3.000
 8BF  C25  C26  O35  117.96  3.000
 8BF  H2   C25  C24  120.37  3.000
 8BF  H2   C25  C26  119.84  3.000
 8BF  C24  C25  C26  119.79  3.000
 8BF  H3   C24  C23  119.49  3.000
 8BF  H3   C24  C25  118.83  3.000
 8BF  C23  C24  C25  121.68  3.000
 8BF  H4   C27  C28  119.73  3.000
 8BF  H4   C27  C26  120.21  3.000
 8BF  C28  C27  C26  120.06  3.000
 8BF  H5   C28  C23  120.52  3.000
 8BF  H5   C28  C27  118.14  3.000
 8BF  C23  C28  C27  121.35  3.000
 8BF  C22  C23  C28  121.58  3.000
 8BF  C28  C23  C24  117.82  3.000
 8BF  C22  C23  C24  120.56  3.000
 8BF  H6   C22  C21  107.89  3.000
 8BF  H6   C22  O34  105.34  3.000
 8BF  C21  C22  O34  112.26  3.000
 8BF  H6   C22  C23  107.74  3.000
 8BF  O34  C22  C23  112.47  3.000
 8BF  C21  C22  C23  110.79  3.000
 8BF  H7   O34  C22  108.88  3.000
 8BF  H9   C21  H8   105.64  3.000
 8BF  H9   C21  C20  110.05  3.000
 8BF  H8   C21  C20  109.34  3.000
 8BF  H9   C21  C22  109.31  3.000
 8BF  H8   C21  C22  107.98  3.000
 8BF  C20  C21  C22  114.15  3.000
 8BF  H11  C20  H10  106.29  3.000
 8BF  H11  C20  C19  110.92  3.000
 8BF  H10  C20  C19  108.92  3.000
 8BF  H11  C20  C21  108.57  3.000
 8BF  H10  C20  C21  110.20  3.000
 8BF  C19  C20  C21  111.80  3.000
 8BF  H13  C19  H12  105.79  3.000
 8BF  H13  C19  C18  109.42  3.000
 8BF  H12  C19  C18  109.23  3.000
 8BF  H13  C19  C20  107.49  3.000
 8BF  H12  C19  C20  109.61  3.000
 8BF  C18  C19  C20  114.90  3.000
 8BF  H14  C18  C17  107.99  3.000
 8BF  H14  C18  C33  108.19  3.000
 8BF  C17  C18  C33  113.03  3.000
 8BF  H14  C18  C19  107.18  3.000
 8BF  C33  C18  C19  110.37  3.000
 8BF  C17  C18  C19  109.86  3.000
 8BF  H17  C33  H16  107.64  3.000
 8BF  H17  C33  H15  107.66  3.000
 8BF  H16  C33  H15  106.74  3.000
 8BF  H17  C33  C18  110.90  3.000
 8BF  H16  C33  C18  111.46  3.000
 8BF  H15  C33  C18  112.21  3.000
 8BF  H18  C17  C16  108.21  3.000
 8BF  H18  C17  C13  106.69  3.000
 8BF  C16  C17  C13  103.49  3.000
 8BF  H18  C17  C18  106.87  3.000
 8BF  C13  C17  C18  118.95  3.000
 8BF  C16  C17  C18  112.15  3.000
 8BF  C14  C13  C12  107.39  3.000
 8BF  C12  C13  C32  110.89  3.000
 8BF  C14  C13  C32  110.87  3.000
 8BF  C12  C13  C17  116.42  3.000
 8BF  C14  C13  C17  100.10  3.000
 8BF  C32  C13  C17  110.58  3.000
 8BF  H21  C32  H20  106.99  3.000
 8BF  H21  C32  H19  106.98  3.000
 8BF  H20  C32  H19  107.29  3.000
 8BF  H21  C32  C13  112.08  3.000
 8BF  H20  C32  C13  112.09  3.000
 8BF  H19  C32  C13  111.12  3.000
 8BF  H23  C12  H22  106.45  3.000
 8BF  H23  C12  C11  109.16  3.000
 8BF  H22  C12  C11  108.87  3.000
 8BF  H23  C12  C13  108.73  3.000
 8BF  H22  C12  C13  111.73  3.000
 8BF  C11  C12  C13  111.74  3.000
 8BF  H25  C11  H24  105.99  3.000
 8BF  H25  C11  C10  109.04  3.000
 8BF  H24  C11  C10  109.39  3.000
 8BF  H25  C11  C12  109.47  3.000
 8BF  H24  C11  C12  109.93  3.000
 8BF  C10  C11  C12  112.79  3.000
 8BF  H27  C10  H26  106.30  3.000
 8BF  H27  C10  C9   107.71  3.000
 8BF  H26  C10  C9   112.47  3.000
 8BF  H27  C10  C11  108.32  3.000
 8BF  H26  C10  C11  109.64  3.000
 8BF  C9   C10  C11  112.14  3.000
 8BF  H29  C16  H28  106.27  3.000
 8BF  H29  C16  C15  110.57  3.000
 8BF  H28  C16  C15  111.36  3.000
 8BF  H29  C16  C17  110.24  3.000
 8BF  H28  C16  C17  111.03  3.000
 8BF  C15  C16  C17  107.40  3.000
 8BF  H31  C15  H30  106.66  3.000
 8BF  H31  C15  C14  111.25  3.000
 8BF  H30  C15  C14  111.98  3.000
 8BF  H31  C15  C16  110.61  3.000
 8BF  H30  C15  C16  112.82  3.000
 8BF  C14  C15  C16  103.63  3.000
 8BF  H32  C14  C9   106.04  3.000
 8BF  H32  C14  C15  106.86  3.000
 8BF  C9   C14  C15  120.68  3.000
 8BF  H32  C14  C13  105.07  3.000
 8BF  C15  C14  C13  104.29  3.000
 8BF  C9   C14  C13  112.78  3.000
 8BF  C8   C9   C14  122.98  3.000
 8BF  C14  C9   C10  111.51  3.000
 8BF  C8   C9   C10  125.50  3.000
 8BF  H33  C8   C7   116.52  3.000
 8BF  H33  C8   C9   117.16  3.000
 8BF  C7   C8   C9   126.32  3.000
 8BF  H34  C7   C6   116.34  3.000
 8BF  H34  C7   C8   116.93  3.000
 8BF  C6   C7   C8   126.72  3.000
 8BF  C5   C6   C1   113.45  3.000
 8BF  C5   C6   C7   125.41  3.000
 8BF  C1   C6   C7   121.13  3.000
 8BF  H36  C1   H35  107.05  3.000
 8BF  H36  C1   C2   110.04  3.000
 8BF  H35  C1   C2   107.35  3.000
 8BF  H36  C1   C6   111.40  3.000
 8BF  H35  C1   C6   109.76  3.000
 8BF  C2   C1   C6   111.09  3.000
 8BF  H38  C5   H37  107.41  3.000
 8BF  H38  C5   C4   108.09  3.000
 8BF  H37  C5   C4   109.07  3.000
 8BF  H38  C5   C6   109.18  3.000
 8BF  H37  C5   C6   112.42  3.000
 8BF  C4   C5   C6   110.52  3.000
 8BF  H39  C4   C3   107.96  3.000
 8BF  H39  C4   O30  110.41  3.000
 8BF  C3   C4   O30  113.82  3.000
 8BF  H39  C4   C5   107.28  3.000
 8BF  O30  C4   C5   107.95  3.000
 8BF  C3   C4   C5   109.23  3.000
 8BF  H40  O30  C4   108.47  3.000
 8BF  C2   C3   C31  121.68  3.000
 8BF  C2   C3   C4   114.38  3.000
 8BF  C31  C3   C4   123.90  3.000
 8BF  H42  C31  H41  116.31  3.000
 8BF  H42  C31  C3   122.80  3.000
 8BF  H41  C31  C3   120.89  3.000
 8BF  H43  C2   O29  110.78  3.000
 8BF  H43  C2   C3   108.98  3.000
 8BF  O29  C2   C3   111.54  3.000
 8BF  H43  C2   C1   108.74  3.000
 8BF  C3   C2   C1   109.28  3.000
 8BF  O29  C2   C1   107.46  3.000
 8BF  H44  O29  C2   107.94  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
 8BF  CONST_01  C23  C24  C25  C26    0.00   0.0  0
 8BF  CONST_02  C23  C28  C27  C26    0.00   0.0  0
 8BF  CONST_03  C28  C23  C24  C25    0.00   0.0  0
 8BF  CONST_04  C28  C27  C26  C25    0.00   0.0  0
 8BF  CONST_05  C27  C28  C23  C24    0.00   0.0  0
 8BF  CONST_06  C27  C26  C25  C24    0.00   0.0  0
 8BF  CONST_07  C24  C25  C26  O35  180.00   0.0  0
 8BF  CONST_08  C28  C27  C26  O35  180.00   0.0  0
 8BF  CONST_09  C22  C23  C24  C25  180.00   0.0  0
 8BF  CONST_10  C22  C23  C28  C27  180.00   0.0  0
 8BF  CONST_11  H3   C24  C25  C26  180.00   0.0  0
 8BF  CONST_12  H5   C28  C27  C26  180.00   0.0  0
 8BF  CONST_13  H4   C27  C26  C25  180.00   0.0  0
 8BF  CONST_14  H2   C25  C26  C27  180.00   0.0  0
 8BF  Var_01    C14  C15  C16  C17    9.52  30.0  1
 8BF  Var_02    C10  C11  C12  C13  -53.80  30.0  1
 8BF  Var_03    C9   C10  C11  C12   50.25  30.0  1
 8BF  Var_04    C14  C9   C10  C11  -51.68  30.0  1
 8BF  Var_05    C4   C5   C6   C1    55.90  30.0  1
 8BF  Var_06    C2   C1   C6   C5   -55.72  30.0  1
 8BF  Var_07    C7   C8   C9   C10   -1.69  30.0  2
 8BF  Var_08    C6   C7   C8   C9   177.28  30.0  1
 8BF  Var_09    C1   C6   C7   C8   179.63  30.0  2
 8BF  Var_10    H41  C31  C3   C4   179.18  30.0  2
 8BF  Var_11    C19  C20  C21  C22  179.57  30.0  3
 8BF  Var_12    C18  C19  C20  C21  176.21  30.0  1

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
 8BF  chir_01  C22  C21  C23  O34  positiv
 8BF  chir_02  C18  C19  C17  C33  positiv
 8BF  chir_03  C17  C18  C13  C16  positiv
 8BF  chir_04  C13  C14  C17  C12  negativ
 8BF  chir_05  C14  C9   C15  C13  positiv
 8BF  chir_06  C4   O30  C3   C5   negativ
 8BF  chir_07  C2   O29  C1   C3   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
 8BF  plan-1  O35  0.020
 8BF  plan-1  C26  0.020
 8BF  plan-1  C25  0.020
 8BF  plan-1  C24  0.020
 8BF  plan-1  C27  0.020
 8BF  plan-1  C28  0.020
 8BF  plan-1  C23  0.020
 8BF  plan-1  C22  0.020
 8BF  plan-1  H2   0.020
 8BF  plan-1  H3   0.020
 8BF  plan-1  H4   0.020
 8BF  plan-1  H5   0.020

