# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 09:10:03 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: "(5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCC(=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
 8BL  8BL  "(5~{R})-5-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-(4-hydroxyphenyl)hexan-1-one"
  ligand  77  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_8BL
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
 8BL  O25  O  O     0  -0.410   -6.6296   0.0143   2.0677
 8BL  C24  C  C     0   0.377   -6.6645   0.1093   0.8565
 8BL  C25  C  CR6   0  -0.033   -7.9221   0.4928   0.1689
 8BL  C30  C  CR16  0  -0.280   -8.0177   0.6032  -1.2184
 8BL  C29  C  CR16  0  -0.370   -9.2081   0.9531  -1.8304
 8BL  C28  C  CR6   0   0.367  -10.3398   1.2033  -1.0562
 8BL  O29  O  OH1   0  -0.618  -11.5212   1.5421  -1.5899
 8BL  C27  C  CR16  0  -0.325  -10.2605   1.1023   0.3349
 8BL  C26  C  CR16  0  -0.250   -9.0671   0.7517   0.9298
 8BL  C23  C  CH2   0  -0.585   -5.4381  -0.1523   0.0159
 8BL  C20  C  CH2   0  -0.417   -4.2408  -0.6779   0.7930
 8BL  C19  C  CH2   0  -0.412   -3.0327  -0.8782  -0.1168
 8BL  C18  C  CH1   0  -0.231   -1.7936  -1.4523   0.5862
 8BL  C22  C  CH3   0  -0.671   -2.0430  -2.9053   0.9848
 8BL  C17  C  CH1   0  -0.163   -0.5573  -1.2793  -0.3077
 8BL  C13  C  CT    0  -0.058    0.8117  -1.7846   0.2091
 8BL  C21  C  CH3   0  -0.689    1.0434  -1.3353   1.6534
 8BL  C12  C  CH2   0  -0.442    1.0834  -3.2826   0.0480
 8BL  C11  C  CH2   0  -0.461    2.5545  -3.6224   0.2927
 8BL  C10  C  CH2   0  -0.539    3.5095  -2.7829  -0.5647
 8BL  C16  C  CH2   0  -0.474   -0.2944   0.2105  -0.6598
 8BL  C15  C  CH2   0  -0.464    1.2310   0.3904  -0.7781
 8BL  C14  C  CH1   0  -0.251    1.7617  -1.0345  -0.7599
 8BL  C9   C  C     0   0.156    3.2032  -1.3135  -0.4697
 8BL  C8   C  C1    0  -0.373    4.0896  -0.3484  -0.1727
 8BL  C7   C  C1    0  -0.332    5.4902  -0.5447   0.1535
 8BL  C6   C  C     0   0.109    6.3936   0.4079   0.4319
 8BL  C1   C  CH2   0  -0.506    7.8114   0.0555   0.7772
 8BL  C5   C  CH2   0  -0.523    6.1325   1.8872   0.4169
 8BL  C4   C  CH1   0   0.052    7.0965   2.5859  -0.5487
 8BL  O2   O  OH1   0  -0.649    6.8340   3.9664  -0.5104
 8BL  C3   C  C     0   0.066    8.5152   2.2294  -0.1786
 8BL  C33  C  C2    0  -0.572    9.4377   3.1217   0.1620
 8BL  C2   C  CH1   0   0.006    8.7988   0.7482  -0.1596
 8BL  O1   O  OH1   0  -0.648    8.6431   0.1754  -1.4440
 8BL  H1   H  HCR6  0   0.265   -7.1589   0.4151  -1.8489
 8BL  H2   H  HCR6  0   0.279   -9.2564   1.0281  -2.9104
 8BL  H3   H  HOH1  0   0.479  -11.4660   1.5711  -2.5520
 8BL  H4   H  HCR6  0   0.271  -11.1375   1.2990   0.9384
 8BL  H5   H  HCR6  0   0.262   -9.0209   0.6760   2.0080
 8BL  H6   H  HCH2  0   0.260   -5.6977  -0.8554  -0.7823
 8BL  H7   H  HCH2  0   0.267   -5.1771   0.7797  -0.4997
 8BL  H8   H  HCH2  0   0.221   -3.9761   0.0199   1.5916
 8BL  H9   H  HCH2  0   0.223   -4.5199  -1.6137   1.2824
 8BL  H10  H  HCH2  0   0.203   -3.3032  -1.5349  -0.9531
 8BL  H11  H  HCH2  0   0.235   -2.7861   0.0883  -0.5646
 8BL  H12  H  HCH1  0   0.203   -1.6337  -0.8650   1.5003
 8BL  H13  H  HCH3  0   0.229   -1.2820  -3.2812   1.6668
 8BL  H14  H  HCH3  0   0.228   -3.0039  -3.0231   1.4866
 8BL  H15  H  HCH3  0   0.211   -2.0470  -3.5533   0.1051
 8BL  H16  H  HCH1  0   0.200   -0.7593  -1.8256  -1.2408
 8BL  H17  H  HCH3  0   0.220    0.4438  -1.9274   2.3475
 8BL  H18  H  HCH3  0   0.232    2.0866  -1.4479   1.9516
 8BL  H19  H  HCH3  0   0.248    0.7753  -0.2892   1.8081
 8BL  H20  H  HCH2  0   0.237    0.4697  -3.8791   0.7238
 8BL  H21  H  HCH2  0   0.242    0.8066  -3.5791  -0.9706
 8BL  H22  H  HCH2  0   0.235    2.8015  -3.4858   1.3490
 8BL  H23  H  HCH2  0   0.248    2.7196  -4.6795   0.0760
 8BL  H24  H  HCH2  0   0.263    4.5401  -3.0112  -0.2956
 8BL  H25  H  HCH2  0   0.265    3.3861  -3.0783  -1.6132
 8BL  H26  H  HCH2  0   0.249   -0.7975   0.4844  -1.5877
 8BL  H27  H  HCH2  0   0.243   -0.7000   0.8634   0.1168
 8BL  H28  H  HCH2  0   0.238    1.5250   0.9233  -1.6841
 8BL  H29  H  HCH2  0   0.221    1.6155   0.9673   0.0657
 8BL  H30  H  HCH1  0   0.244    1.5598  -1.4677  -1.7522
 8BL  H31  H  H     0   0.222    3.7273   0.6736  -0.1698
 8BL  H32  H  H     0   0.241    5.8436  -1.5704   0.1934
 8BL  H33  H  HCH2  0   0.244    8.0407   0.3918   1.7945
 8BL  H34  H  HCH2  0   0.254    7.9716  -1.0249   0.7537
 8BL  H35  H  HCH2  0   0.257    5.1081   2.1261   0.1323
 8BL  H36  H  HCH2  0   0.242    6.2988   2.2964   1.4210
 8BL  H37  H  HCH1  0   0.213    6.8955   2.1879  -1.5532
 8BL  H38  H  HOH1  0   0.431    7.2800   4.3784  -1.2548
 8BL  H39  H  H     0   0.224    9.2414   4.1847   0.1962
 8BL  H40  H  H     0   0.224   10.4382   2.8124   0.4372
 8BL  H41  H  HCH1  0   0.211    9.8168   0.5828   0.2171
 8BL  H42  H  HOH1  0   0.430    9.2755   0.5966  -2.0324

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
 8BL  C33  C3   double    1.328  0.020  1.328
 8BL  O2   C4   single    1.406  0.020  1.406
 8BL  C3   C4   single    1.509  0.020  1.509
 8BL  C3   C2   single    1.508  0.020  1.508
 8BL  C4   C5   single    1.533  0.020  1.533
 8BL  O1   C2   single    1.415  0.020  1.415
 8BL  C2   C1   single    1.527  0.020  1.527
 8BL  C5   C6   single    1.502  0.020  1.502
 8BL  C1   C6   single    1.501  0.020  1.501
 8BL  C6   C7   double    1.342  0.020  1.342
 8BL  C7   C8   single    1.451  0.020  1.451
 8BL  C8   C9   double    1.344  0.020  1.344
 8BL  C9   C14  single    1.497  0.020  1.497
 8BL  C9   C10  single    1.504  0.020  1.504
 8BL  C15  C14  single    1.521  0.020  1.521
 8BL  C15  C16  single    1.541  0.020  1.541
 8BL  C21  C13  single    1.530  0.020  1.530
 8BL  C14  C13  single    1.550  0.020  1.550
 8BL  C10  C11  single    1.534  0.020  1.534
 8BL  C16  C17  single    1.553  0.020  1.553
 8BL  C13  C17  single    1.548  0.020  1.548
 8BL  C13  C12  single    1.531  0.020  1.531
 8BL  O25  C24  double    1.215  0.020  1.215
 8BL  C11  C12  single    1.529  0.020  1.529
 8BL  C17  C18  single    1.535  0.020  1.535
 8BL  C19  C18  single    1.536  0.020  1.536
 8BL  C19  C20  single    1.526  0.020  1.526
 8BL  C24  C23  single    1.510  0.020  1.510
 8BL  C24  C25  single    1.484  0.020  1.484
 8BL  C23  C20  single    1.521  0.020  1.521
 8BL  C18  C22  single    1.527  0.020  1.527
 8BL  C30  C25  aromatic  1.395  0.020  1.395
 8BL  C30  C29  aromatic  1.383  0.020  1.383
 8BL  C25  C26  aromatic  1.399  0.020  1.399
 8BL  C29  C28  aromatic  1.394  0.020  1.394
 8BL  C26  C27  aromatic  1.379  0.020  1.379
 8BL  C28  C27  aromatic  1.397  0.020  1.397
 8BL  C28  O29  single    1.340  0.020  1.340
 8BL  C30  H1   single    0.930  0.020  1.080
 8BL  C29  H2   single    0.930  0.020  1.080
 8BL  O29  H3   single    0.850  0.020  0.980
 8BL  C27  H4   single    0.930  0.020  1.080
 8BL  C26  H5   single    0.930  0.020  1.080
 8BL  C23  H6   single    0.970  0.020  1.090
 8BL  C23  H7   single    0.970  0.020  1.090
 8BL  C20  H8   single    0.970  0.020  1.090
 8BL  C20  H9   single    0.970  0.020  1.090
 8BL  C19  H10  single    0.970  0.020  1.090
 8BL  C19  H11  single    0.970  0.020  1.090
 8BL  C18  H12  single    0.970  0.020  1.090
 8BL  C22  H13  single    0.970  0.020  1.090
 8BL  C22  H14  single    0.970  0.020  1.090
 8BL  C22  H15  single    0.970  0.020  1.090
 8BL  C17  H16  single    0.970  0.020  1.090
 8BL  C21  H17  single    0.970  0.020  1.090
 8BL  C21  H18  single    0.970  0.020  1.090
 8BL  C21  H19  single    0.970  0.020  1.090
 8BL  C12  H20  single    0.970  0.020  1.090
 8BL  C12  H21  single    0.970  0.020  1.090
 8BL  C11  H22  single    0.970  0.020  1.090
 8BL  C11  H23  single    0.970  0.020  1.090
 8BL  C10  H24  single    0.970  0.020  1.090
 8BL  C10  H25  single    0.970  0.020  1.090
 8BL  C16  H26  single    0.970  0.020  1.090
 8BL  C16  H27  single    0.970  0.020  1.090
 8BL  C15  H28  single    0.970  0.020  1.090
 8BL  C15  H29  single    0.970  0.020  1.090
 8BL  C14  H30  single    0.970  0.020  1.090
 8BL  C8   H31  single    0.930  0.020  1.080
 8BL  C7   H32  single    0.930  0.020  1.080
 8BL  C1   H33  single    0.970  0.020  1.090
 8BL  C1   H34  single    0.970  0.020  1.090
 8BL  C5   H35  single    0.970  0.020  1.090
 8BL  C5   H36  single    0.970  0.020  1.090
 8BL  C4   H37  single    0.970  0.020  1.090
 8BL  O2   H38  single    0.850  0.020  0.980
 8BL  C33  H39  single    0.930  0.020  1.080
 8BL  C33  H40  single    0.930  0.020  1.080
 8BL  C2   H41  single    0.970  0.020  1.090
 8BL  O1   H42  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
 8BL  C23  C24  C25  118.38  3.000
 8BL  C25  C24  O25  120.42  3.000
 8BL  C23  C24  O25  121.20  3.000
 8BL  C26  C25  C30  118.04  3.000
 8BL  C26  C25  C24  119.31  3.000
 8BL  C30  C25  C24  122.64  3.000
 8BL  H1   C30  C29  117.99  3.000
 8BL  H1   C30  C25  120.75  3.000
 8BL  C29  C30  C25  121.26  3.000
 8BL  H2   C29  C28  120.33  3.000
 8BL  H2   C29  C30  119.78  3.000
 8BL  C28  C29  C30  119.89  3.000
 8BL  C27  C28  O29  117.71  3.000
 8BL  O29  C28  C29  122.69  3.000
 8BL  C27  C28  C29  119.60  3.000
 8BL  H3   O29  C28  110.76  3.000
 8BL  H4   C27  C26  120.45  3.000
 8BL  H4   C27  C28  119.73  3.000
 8BL  C26  C27  C28  119.81  3.000
 8BL  H5   C26  C27  119.00  3.000
 8BL  H5   C26  C25  119.61  3.000
 8BL  C27  C26  C25  121.39  3.000
 8BL  H7   C23  H6   105.04  3.000
 8BL  H7   C23  C20  110.28  3.000
 8BL  H6   C23  C20  109.71  3.000
 8BL  H7   C23  C24  107.93  3.000
 8BL  H6   C23  C24  108.94  3.000
 8BL  C20  C23  C24  114.51  3.000
 8BL  H9   C20  H8   106.35  3.000
 8BL  H9   C20  C19  110.92  3.000
 8BL  H8   C20  C19  109.13  3.000
 8BL  H9   C20  C23  108.89  3.000
 8BL  H8   C20  C23  110.08  3.000
 8BL  C19  C20  C23  111.35  3.000
 8BL  H11  C19  H10  105.81  3.000
 8BL  H11  C19  C18  109.63  3.000
 8BL  H10  C19  C18  108.90  3.000
 8BL  H11  C19  C20  107.87  3.000
 8BL  H10  C19  C20  109.75  3.000
 8BL  C18  C19  C20  114.52  3.000
 8BL  H12  C18  C17  107.88  3.000
 8BL  H12  C18  C22  108.38  3.000
 8BL  C17  C18  C22  112.99  3.000
 8BL  H12  C18  C19  107.37  3.000
 8BL  C22  C18  C19  110.08  3.000
 8BL  C17  C18  C19  109.94  3.000
 8BL  H15  C22  H14  107.65  3.000
 8BL  H15  C22  H13  107.58  3.000
 8BL  H14  C22  H13  106.88  3.000
 8BL  H15  C22  C18  110.78  3.000
 8BL  H14  C22  C18  111.52  3.000
 8BL  H13  C22  C18  112.20  3.000
 8BL  H16  C17  C16  108.37  3.000
 8BL  H16  C17  C13  106.47  3.000
 8BL  C16  C17  C13  103.83  3.000
 8BL  H16  C17  C18  106.86  3.000
 8BL  C13  C17  C18  118.75  3.000
 8BL  C16  C17  C18  112.10  3.000
 8BL  C14  C13  C12  107.39  3.000
 8BL  C12  C13  C21  111.09  3.000
 8BL  C14  C13  C21  110.80  3.000
 8BL  C12  C13  C17  116.18  3.000
 8BL  C14  C13  C17  100.10  3.000
 8BL  C21  C13  C17  110.68  3.000
 8BL  H19  C21  H18  107.17  3.000
 8BL  H19  C21  H17  107.16  3.000
 8BL  H18  C21  H17  107.19  3.000
 8BL  H19  C21  C13  112.22  3.000
 8BL  H18  C21  C13  111.87  3.000
 8BL  H17  C21  C13  110.96  3.000
 8BL  H21  C12  H20  106.61  3.000
 8BL  H21  C12  C11  109.36  3.000
 8BL  H20  C12  C11  108.70  3.000
 8BL  H21  C12  C13  108.52  3.000
 8BL  H20  C12  C13  111.72  3.000
 8BL  C11  C12  C13  111.79  3.000
 8BL  H23  C11  H22  106.18  3.000
 8BL  H23  C11  C10  108.96  3.000
 8BL  H22  C11  C10  109.33  3.000
 8BL  H23  C11  C12  109.20  3.000
 8BL  H22  C11  C12  110.13  3.000
 8BL  C10  C11  C12  112.82  3.000
 8BL  H25  C10  H24  106.64  3.000
 8BL  H25  C10  C9   107.50  3.000
 8BL  H24  C10  C9   112.45  3.000
 8BL  H25  C10  C11  108.49  3.000
 8BL  H24  C10  C11  109.65  3.000
 8BL  C9   C10  C11  111.88  3.000
 8BL  H27  C16  H26  106.47  3.000
 8BL  H27  C16  C15  110.64  3.000
 8BL  H26  C16  C15  111.23  3.000
 8BL  H27  C16  C17  110.44  3.000
 8BL  H26  C16  C17  110.83  3.000
 8BL  C15  C16  C17  107.27  3.000
 8BL  H29  C15  H28  106.77  3.000
 8BL  H29  C15  C14  111.28  3.000
 8BL  H28  C15  C14  111.93  3.000
 8BL  H29  C15  C16  110.54  3.000
 8BL  H28  C15  C16  112.80  3.000
 8BL  C14  C15  C16  103.61  3.000
 8BL  H30  C14  C9   106.14  3.000
 8BL  H30  C14  C15  107.08  3.000
 8BL  C9   C14  C15  120.87  3.000
 8BL  H30  C14  C13  105.10  3.000
 8BL  C15  C14  C13  104.30  3.000
 8BL  C9   C14  C13  112.26  3.000
 8BL  C8   C9   C14  122.98  3.000
 8BL  C14  C9   C10  111.47  3.000
 8BL  C8   C9   C10  125.55  3.000
 8BL  H31  C8   C7   116.70  3.000
 8BL  H31  C8   C9   117.20  3.000
 8BL  C7   C8   C9   126.09  3.000
 8BL  H32  C7   C6   116.35  3.000
 8BL  H32  C7   C8   116.76  3.000
 8BL  C6   C7   C8   126.88  3.000
 8BL  C5   C6   C1   113.43  3.000
 8BL  C1   C6   C7   121.12  3.000
 8BL  C5   C6   C7   125.45  3.000
 8BL  H34  C1   H33  107.03  3.000
 8BL  H34  C1   C2   109.91  3.000
 8BL  H33  C1   C2   107.16  3.000
 8BL  H34  C1   C6   111.45  3.000
 8BL  H33  C1   C6   109.82  3.000
 8BL  C2   C1   C6   111.29  3.000
 8BL  H36  C5   H35  107.45  3.000
 8BL  H36  C5   C4   108.14  3.000
 8BL  H35  C5   C4   109.07  3.000
 8BL  H36  C5   C6   109.38  3.000
 8BL  H35  C5   C6   112.45  3.000
 8BL  C4   C5   C6   110.23  3.000
 8BL  H37  C4   C3   108.10  3.000
 8BL  H37  C4   O2   110.26  3.000
 8BL  C3   C4   O2   113.64  3.000
 8BL  H37  C4   C5   107.20  3.000
 8BL  C3   C4   C5   109.22  3.000
 8BL  O2   C4   C5   108.24  3.000
 8BL  H38  O2   C4   108.26  3.000
 8BL  C2   C3   C33  121.74  3.000
 8BL  C2   C3   C4   114.33  3.000
 8BL  C33  C3   C4   123.87  3.000
 8BL  H40  C33  H39  116.13  3.000
 8BL  H40  C33  C3   121.01  3.000
 8BL  H39  C33  C3   122.85  3.000
 8BL  H41  C2   O1   110.64  3.000
 8BL  H41  C2   C3   109.06  3.000
 8BL  O1   C2   C3   111.43  3.000
 8BL  H41  C2   C1   108.70  3.000
 8BL  O1   C2   C1   107.58  3.000
 8BL  C3   C2   C1   109.37  3.000
 8BL  H42  O1   C2   107.81  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
 8BL  CONST_01  C28  C29  C30  C25     0.00   0.0  0
 8BL  CONST_02  C28  C27  C26  C25     0.00   0.0  0
 8BL  CONST_03  C27  C26  C25  C30     0.00   0.0  0
 8BL  CONST_04  C27  C28  C29  C30     0.00   0.0  0
 8BL  CONST_05  C26  C25  C30  C29     0.00   0.0  0
 8BL  CONST_06  C26  C27  C28  C29     0.00   0.0  0
 8BL  CONST_07  C29  C30  C25  C24   180.00   0.0  0
 8BL  CONST_08  C27  C26  C25  C24   180.00   0.0  0
 8BL  CONST_09  O29  C28  C29  C30   180.00   0.0  0
 8BL  CONST_10  C26  C27  C28  O29   180.00   0.0  0
 8BL  CONST_11  H2   C29  C30  C25   180.00   0.0  0
 8BL  CONST_12  H4   C27  C26  C25   180.00   0.0  0
 8BL  CONST_13  H5   C26  C25  C30   180.00   0.0  0
 8BL  CONST_14  H1   C30  C29  C28   180.00   0.0  0
 8BL  Var_01    C14  C15  C16  C17    10.58  30.0  1
 8BL  Var_02    C10  C11  C12  C13   -53.40  30.0  1
 8BL  Var_03    C9   C10  C11  C12    50.22  30.0  1
 8BL  Var_04    C14  C9   C10  C11   -52.50  30.0  1
 8BL  Var_05    C4   C5   C6   C1     56.15  30.0  1
 8BL  Var_06    C2   C1   C6   C5    -55.46  30.0  1
 8BL  Var_07    C30  C25  C24  O25  -179.38  30.0  2
 8BL  Var_08    C7   C8   C9   C10    -2.18  30.0  2
 8BL  Var_09    C6   C7   C8   C9    178.88  30.0  1
 8BL  Var_10    C5   C6   C7   C8     -2.04  30.0  2
 8BL  Var_11    H39  C33  C3   C4     -0.28  30.0  2
 8BL  Var_12    C20  C23  C24  C25  -173.95  30.0  3
 8BL  Var_13    C19  C20  C23  C24  -178.35  30.0  3
 8BL  Var_14    C18  C19  C20  C23  -178.08  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
 8BL  chir_01  C18  C17  C19  C22  negativ
 8BL  chir_02  C17  C18  C13  C16  positiv
 8BL  chir_03  C13  C14  C17  C12  negativ
 8BL  chir_04  C14  C13  C15  C9   negativ
 8BL  chir_05  C4   O2   C3   C5   negativ
 8BL  chir_06  C2   O1   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
 8BL  plan-1  C24  0.020
 8BL  plan-1  C25  0.020
 8BL  plan-1  C30  0.020
 8BL  plan-1  C29  0.020
 8BL  plan-1  C28  0.020
 8BL  plan-1  O29  0.020
 8BL  plan-1  C27  0.020
 8BL  plan-1  C26  0.020
 8BL  plan-1  H1   0.020
 8BL  plan-1  H2   0.020
 8BL  plan-1  H4   0.020
 8BL  plan-1  H5   0.020
 8BL  plan-2  O25  0.020
 8BL  plan-2  C24  0.020
 8BL  plan-2  C25  0.020
 8BL  plan-2  C23  0.020

