# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:07:23 2022
#   Inital geometry file: a 189 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~{S})-6-(4-hydroxyphenyl)-6-methoxy-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: CO[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C(=C)[C@H](O)C3)c4ccc(O)cc4
#
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
 8BO  8BO  "(1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{S})-6-(4-hydroxyphenyl)-6-methoxy-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  82  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8BO
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
 8BO  O36  O  OH1   0  -0.634  -10.4685  -2.7813   1.9080
 8BO  C33  C  CR6   0   0.339   -9.5133  -2.0911   1.2504
 8BO  C32  C  CR16  0  -0.325   -8.7410  -2.7718   0.3138
 8BO  C31  C  CR16  0  -0.305   -7.7538  -2.0950  -0.3878
 8BO  C34  C  CR16  0  -0.371   -9.2812  -0.7349   1.4712
 8BO  C35  C  CR16  0  -0.280   -8.2870  -0.0767   0.7646
 8BO  C30  C  CR6   0   0.077   -7.5056  -0.7442  -0.1739
 8BO  C27  C  CH1   0   0.009   -6.3998  -0.0231  -0.9105
 8BO  O28  O  O2    0  -0.486   -6.8147   1.2414  -1.3743
 8BO  C29  C  CH3   0  -0.400   -7.7663   1.1823  -2.4072
 8BO  C26  C  CH2   0  -0.439   -5.1840   0.1804  -0.0132
 8BO  C25  C  CH2   0  -0.430   -4.0106   0.8681  -0.7015
 8BO  C24  C  CH2   0  -0.412   -2.7860   0.9482   0.2052
 8BO  C21  C  CH1   0  -0.233   -1.5434   1.5691  -0.4497
 8BO  C22  C  CH3   0  -0.672   -1.7796   3.0491  -0.7383
 8BO  C20  C  CH1   0  -0.164   -0.3063   1.3170   0.4244
 8BO  C16  C  CT    0  -0.062    1.0690   1.8406  -0.0597
 8BO  C23  C  CH3   0  -0.678    1.2871   1.4985  -1.5347
 8BO  C15  C  CH2   0  -0.417    1.3637   3.3190   0.2111
 8BO  C14  C  CH2   0  -0.434    2.8383   3.6550  -0.0100
 8BO  C13  C  CH2   0  -0.505    3.7825   2.7427   0.7797
 8BO  C19  C  CH2   0  -0.448   -0.0585  -0.1977   0.6613
 8BO  C18  C  CH2   0  -0.455    1.4637  -0.4063   0.7584
 8BO  C17  C  CH1   0  -0.243    2.0127   1.0077   0.8470
 8BO  C12  C  C     0   0.156    3.4585   1.2874   0.5773
 8BO  C11  C  C1    0  -0.371    4.3323   0.3368   0.2084
 8BO  C10  C  C1    0  -0.329    5.7347   0.5367  -0.1091
 8BO  C4   C  C     0   0.114    6.6243  -0.4093  -0.4478
 8BO  C3   C  CH2   0  -0.510    8.0434  -0.0545  -0.7849
 8BO  C2   C  CH1   0  -0.002    9.0287  -0.8131   0.1024
 8BO  O9   O  OH1   0  -0.664    8.8822  -0.3165   1.4186
 8BO  C5   C  CH2   0  -0.527    6.3436  -1.8832  -0.5133
 8BO  C6   C  CH1   0   0.048    7.3103  -2.6541   0.3946
 8BO  O8   O  OH1   0  -0.665    7.0255  -4.0236   0.2685
 8BO  C1   C  C     0   0.067    8.7284  -2.2900   0.0293
 8BO  C7   C  C2    0  -0.604    9.6374  -3.1682  -0.3792
 8BO  H1   H  HOH1  0   0.473  -10.9401  -2.2022   2.5170
 8BO  H2   H  HCR6  0   0.260   -8.9207  -3.8238   0.1294
 8BO  H3   H  HCR6  0   0.248   -7.1673  -2.6382  -1.1201
 8BO  H4   H  HCR6  0   0.267   -9.8776  -0.1894   2.1940
 8BO  H5   H  HCR6  0   0.251   -8.1284   0.9790   0.9491
 8BO  H6   H  HCH1  0   0.208   -6.0916  -0.6473  -1.7662
 8BO  H7   H  HCH3  0   0.233   -7.9662   2.2020  -2.7345
 8BO  H8   H  HCH3  0   0.204   -7.3990   0.6095  -3.2673
 8BO  H9   H  HCH3  0   0.206   -8.7115   0.7333  -2.0840
 8BO  H10  H  HCH2  0   0.223   -5.4809   0.7482   0.8757
 8BO  H11  H  HCH2  0   0.230   -4.8716  -0.8043   0.3474
 8BO  H12  H  HCH2  0   0.208   -3.7451   0.3155  -1.6102
 8BO  H13  H  HCH2  0   0.224   -4.3171   1.8638  -1.0258
 8BO  H14  H  HCH2  0   0.205   -3.0351   1.5143   1.1114
 8BO  H15  H  HCH2  0   0.231   -2.5553  -0.0665   0.5407
 8BO  H16  H  HCH1  0   0.204   -1.3871   1.0543  -1.4076
 8BO  H17  H  HCH3  0   0.211   -1.8022   3.6299   0.1874
 8BO  H18  H  HCH3  0   0.229   -1.0039   3.4729  -1.3743
 8BO  H19  H  HCH3  0   0.233   -2.7281   3.2096  -1.2510
 8BO  H20  H  HCH1  0   0.206   -0.4981   1.7913   1.3977
 8BO  H21  H  HCH3  0   0.230    0.6832   2.1380  -2.1807
 8BO  H22  H  HCH3  0   0.235    2.3275   1.6228  -1.8366
 8BO  H23  H  HCH3  0   0.231    1.0113   0.4672  -1.7584
 8BO  H24  H  HCH2  0   0.231    0.7558   3.9738  -0.4141
 8BO  H25  H  HCH2  0   0.211    1.0932   3.5425   1.2500
 8BO  H26  H  HCH2  0   0.222    3.0812   3.5898  -1.0740
 8BO  H27  H  HCH2  0   0.233    3.0223   4.6929   0.2774
 8BO  H28  H  HCH2  0   0.244    4.8156   2.9789   0.5263
 8BO  H29  H  HCH2  0   0.231    3.6684   2.9662   1.8478
 8BO  H30  H  HCH2  0   0.232   -0.5647  -0.5369   1.5654
 8BO  H31  H  HCH2  0   0.221   -0.4752  -0.7845  -0.1614
 8BO  H32  H  HCH2  0   0.234    1.7532  -1.0138   1.6172
 8BO  H33  H  HCH2  0   0.222    1.8383  -0.9193  -0.1301
 8BO  H34  H  HCH1  0   0.229    1.8167   1.3672   1.8698
 8BO  H35  H  H     0   0.233    3.9566  -0.6774   0.1291
 8BO  H36  H  H     0   0.230    6.1010   1.5584  -0.0912
 8BO  H37  H  HCH2  0   0.248    8.2568  -0.3337  -1.8228
 8BO  H38  H  HCH2  0   0.252    8.2165   1.0211  -0.7004
 8BO  H39  H  HCH1  0   0.226   10.0463  -0.6363  -0.2697
 8BO  H40  H  HOH1  0   0.451    9.5110  -0.7779   1.9828
 8BO  H41  H  HCH2  0   0.257    5.3197  -2.1238  -0.2277
 8BO  H42  H  HCH2  0   0.243    6.4880  -2.2348  -1.5426
 8BO  H43  H  HCH1  0   0.220    7.1290  -2.3171   1.4251
 8BO  H44  H  HOH1  0   0.454    7.5100  -4.4998   0.9506
 8BO  H45  H  H     0   0.238    9.4292  -4.2258  -0.4735
 8BO  H46  H  H     0   0.240   10.6381  -2.8502  -0.6456

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
 8BO  C7   C1   double    1.328  0.020  1.328
 8BO  O8   C6   single    1.404  0.020  1.404
 8BO  C1   C6   single    1.509  0.020  1.509
 8BO  C1   C2   single    1.509  0.020  1.509
 8BO  C6   C5   single    1.534  0.020  1.534
 8BO  C2   O9   single    1.414  0.020  1.414
 8BO  C2   C3   single    1.528  0.020  1.528
 8BO  C5   C4   single    1.502  0.020  1.502
 8BO  C3   C4   single    1.501  0.020  1.501
 8BO  C4   C10  double    1.342  0.020  1.342
 8BO  C10  C11  single    1.452  0.020  1.452
 8BO  C11  C12  double    1.343  0.020  1.343
 8BO  C12  C17  single    1.497  0.020  1.497
 8BO  C12  C13  single    1.505  0.020  1.505
 8BO  C18  C17  single    1.519  0.020  1.519
 8BO  C18  C19  single    1.540  0.020  1.540
 8BO  C29  O28  single    1.406  0.020  1.406
 8BO  C23  C16  single    1.530  0.020  1.530
 8BO  C17  C16  single    1.551  0.020  1.551
 8BO  C13  C14  single    1.532  0.020  1.532
 8BO  C19  C20  single    1.553  0.020  1.553
 8BO  C16  C20  single    1.549  0.020  1.549
 8BO  C16  C15  single    1.532  0.020  1.532
 8BO  O28  C27  single    1.409  0.020  1.409
 8BO  C14  C15  single    1.528  0.020  1.528
 8BO  C20  C21  single    1.536  0.020  1.536
 8BO  C24  C21  single    1.536  0.020  1.536
 8BO  C24  C25  single    1.526  0.020  1.526
 8BO  C27  C26  single    1.525  0.020  1.525
 8BO  C27  C30  single    1.512  0.020  1.512
 8BO  C26  C25  single    1.524  0.020  1.524
 8BO  C21  C22  single    1.526  0.020  1.526
 8BO  C30  C31  aromatic  1.390  0.020  1.390
 8BO  C30  C35  aromatic  1.392  0.020  1.392
 8BO  C31  C32  aromatic  1.387  0.020  1.387
 8BO  C35  C34  aromatic  1.386  0.020  1.386
 8BO  C32  C33  aromatic  1.392  0.020  1.392
 8BO  C34  C33  aromatic  1.394  0.020  1.394
 8BO  C33  O36  single    1.350  0.020  1.350
 8BO  O36  H1   single    0.850  0.020  0.980
 8BO  C32  H2   single    0.930  0.020  1.080
 8BO  C31  H3   single    0.930  0.020  1.080
 8BO  C34  H4   single    0.930  0.020  1.080
 8BO  C35  H5   single    0.930  0.020  1.080
 8BO  C27  H6   single    0.970  0.020  1.090
 8BO  C29  H7   single    0.970  0.020  1.090
 8BO  C29  H8   single    0.970  0.020  1.090
 8BO  C29  H9   single    0.970  0.020  1.090
 8BO  C26  H10  single    0.970  0.020  1.090
 8BO  C26  H11  single    0.970  0.020  1.090
 8BO  C25  H12  single    0.970  0.020  1.090
 8BO  C25  H13  single    0.970  0.020  1.090
 8BO  C24  H14  single    0.970  0.020  1.090
 8BO  C24  H15  single    0.970  0.020  1.090
 8BO  C21  H16  single    0.970  0.020  1.090
 8BO  C22  H17  single    0.970  0.020  1.090
 8BO  C22  H18  single    0.970  0.020  1.090
 8BO  C22  H19  single    0.970  0.020  1.090
 8BO  C20  H20  single    0.970  0.020  1.090
 8BO  C23  H21  single    0.970  0.020  1.090
 8BO  C23  H22  single    0.970  0.020  1.090
 8BO  C23  H23  single    0.970  0.020  1.090
 8BO  C15  H24  single    0.970  0.020  1.090
 8BO  C15  H25  single    0.970  0.020  1.090
 8BO  C14  H26  single    0.970  0.020  1.090
 8BO  C14  H27  single    0.970  0.020  1.090
 8BO  C13  H28  single    0.970  0.020  1.090
 8BO  C13  H29  single    0.970  0.020  1.090
 8BO  C19  H30  single    0.970  0.020  1.090
 8BO  C19  H31  single    0.970  0.020  1.090
 8BO  C18  H32  single    0.970  0.020  1.090
 8BO  C18  H33  single    0.970  0.020  1.090
 8BO  C17  H34  single    0.970  0.020  1.090
 8BO  C11  H35  single    0.930  0.020  1.080
 8BO  C10  H36  single    0.930  0.020  1.080
 8BO  C3   H37  single    0.970  0.020  1.090
 8BO  C3   H38  single    0.970  0.020  1.090
 8BO  C2   H39  single    0.970  0.020  1.090
 8BO  O9   H40  single    0.850  0.020  0.980
 8BO  C5   H41  single    0.970  0.020  1.090
 8BO  C5   H42  single    0.970  0.020  1.090
 8BO  C6   H43  single    0.970  0.020  1.090
 8BO  O8   H44  single    0.850  0.020  0.980
 8BO  C7   H45  single    0.930  0.020  1.080
 8BO  C7   H46  single    0.930  0.020  1.080

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
 8BO  H1   O36  C33  110.30  3.000
 8BO  C34  C33  C32  119.35  3.000
 8BO  C34  C33  O36  122.58  3.000
 8BO  C32  C33  O36  118.07  3.000
 8BO  H2   C32  C31  120.39  3.000
 8BO  H2   C32  C33  119.84  3.000
 8BO  C31  C32  C33  119.77  3.000
 8BO  H3   C31  C30  119.62  3.000
 8BO  H3   C31  C32  118.82  3.000
 8BO  C30  C31  C32  121.56  3.000
 8BO  H4   C34  C35  119.71  3.000
 8BO  H4   C34  C33  120.23  3.000
 8BO  C35  C34  C33  120.06  3.000
 8BO  H5   C35  C30  120.00  3.000
 8BO  H5   C35  C34  118.75  3.000
 8BO  C30  C35  C34  121.25  3.000
 8BO  C27  C30  C35  120.70  3.000
 8BO  C35  C30  C31  118.00  3.000
 8BO  C27  C30  C31  121.28  3.000
 8BO  H6   C27  C26  108.02  3.000
 8BO  H6   C27  O28  109.55  3.000
 8BO  C26  C27  O28  107.98  3.000
 8BO  H6   C27  C30  108.20  3.000
 8BO  C26  C27  C30  111.11  3.000
 8BO  O28  C27  C30  111.90  3.000
 8BO  C29  O28  C27  113.79  3.000
 8BO  H9   C29  H8   107.84  3.000
 8BO  H9   C29  H7   108.30  3.000
 8BO  H8   C29  H7   108.34  3.000
 8BO  H9   C29  O28  112.63  3.000
 8BO  H8   C29  O28  111.81  3.000
 8BO  H7   C29  O28  107.79  3.000
 8BO  H11  C26  H10  106.04  3.000
 8BO  H11  C26  C25  109.57  3.000
 8BO  H10  C26  C25  109.95  3.000
 8BO  H11  C26  C27  107.54  3.000
 8BO  H10  C26  C27  109.30  3.000
 8BO  C25  C26  C27  114.10  3.000
 8BO  H13  C25  H12  106.36  3.000
 8BO  H13  C25  C24  110.75  3.000
 8BO  H12  C25  C24  108.95  3.000
 8BO  H13  C25  C26  109.24  3.000
 8BO  H12  C25  C26  109.47  3.000
 8BO  C24  C25  C26  111.91  3.000
 8BO  H15  C24  H14  105.86  3.000
 8BO  H15  C24  C21  109.59  3.000
 8BO  H14  C24  C21  109.10  3.000
 8BO  H15  C24  C25  107.64  3.000
 8BO  H14  C24  C25  109.62  3.000
 8BO  C21  C24  C25  114.66  3.000
 8BO  H16  C21  C20  107.75  3.000
 8BO  H16  C21  C22  108.15  3.000
 8BO  C20  C21  C22  113.05  3.000
 8BO  H16  C21  C24  107.30  3.000
 8BO  C22  C21  C24  110.33  3.000
 8BO  C20  C21  C24  110.05  3.000
 8BO  H19  C22  H18  106.73  3.000
 8BO  H19  C22  H17  107.59  3.000
 8BO  H18  C22  H17  107.61  3.000
 8BO  H19  C22  C21  111.49  3.000
 8BO  H18  C22  C21  112.18  3.000
 8BO  H17  C22  C21  111.00  3.000
 8BO  H20  C20  C19  108.27  3.000
 8BO  H20  C20  C16  106.60  3.000
 8BO  C19  C20  C16  103.63  3.000
 8BO  H20  C20  C21  107.00  3.000
 8BO  C16  C20  C21  118.81  3.000
 8BO  C19  C20  C21  112.05  3.000
 8BO  C17  C16  C15  107.33  3.000
 8BO  C15  C16  C23  111.03  3.000
 8BO  C17  C16  C23  110.90  3.000
 8BO  C15  C16  C20  116.22  3.000
 8BO  C17  C16  C20  100.13  3.000
 8BO  C23  C16  C20  110.62  3.000
 8BO  H23  C23  H22  106.99  3.000
 8BO  H23  C23  H21  107.03  3.000
 8BO  H22  C23  H21  107.29  3.000
 8BO  H23  C23  C16  111.91  3.000
 8BO  H22  C23  C16  112.17  3.000
 8BO  H21  C23  C16  111.15  3.000
 8BO  H25  C15  H24  106.45  3.000
 8BO  H25  C15  C14  109.28  3.000
 8BO  H24  C15  C14  108.84  3.000
 8BO  H25  C15  C16  108.47  3.000
 8BO  H24  C15  C16  111.77  3.000
 8BO  C14  C15  C16  111.86  3.000
 8BO  H27  C14  H26  105.97  3.000
 8BO  H27  C14  C13  109.05  3.000
 8BO  H26  C14  C13  109.22  3.000
 8BO  H27  C14  C15  109.47  3.000
 8BO  H26  C14  C15  109.99  3.000
 8BO  C13  C14  C15  112.90  3.000
 8BO  H29  C13  H28  106.31  3.000
 8BO  H29  C13  C12  107.80  3.000
 8BO  H28  C13  C12  112.49  3.000
 8BO  H29  C13  C14  108.45  3.000
 8BO  H28  C13  C14  109.59  3.000
 8BO  C12  C13  C14  111.95  3.000
 8BO  H31  C19  H30  106.27  3.000
 8BO  H31  C19  C18  110.59  3.000
 8BO  H30  C19  C18  111.38  3.000
 8BO  H31  C19  C20  110.36  3.000
 8BO  H30  C19  C20  110.85  3.000
 8BO  C18  C19  C20  107.43  3.000
 8BO  H33  C18  H32  106.72  3.000
 8BO  H33  C18  C17  111.14  3.000
 8BO  H32  C18  C17  112.12  3.000
 8BO  H33  C18  C19  110.57  3.000
 8BO  H32  C18  C19  112.79  3.000
 8BO  C17  C18  C19  103.58  3.000
 8BO  H34  C17  C12  106.15  3.000
 8BO  H34  C17  C18  107.07  3.000
 8BO  C12  C17  C18  120.81  3.000
 8BO  H34  C17  C16  105.03  3.000
 8BO  C18  C17  C16  104.23  3.000
 8BO  C12  C17  C16  112.45  3.000
 8BO  C11  C12  C17  123.07  3.000
 8BO  C17  C12  C13  111.37  3.000
 8BO  C11  C12  C13  125.56  3.000
 8BO  H35  C11  C10  116.58  3.000
 8BO  H35  C11  C12  117.17  3.000
 8BO  C10  C11  C12  126.24  3.000
 8BO  H36  C10  C4   116.35  3.000
 8BO  H36  C10  C11  116.88  3.000
 8BO  C4   C10  C11  126.76  3.000
 8BO  C5   C4   C3   113.51  3.000
 8BO  C3   C4   C10  121.11  3.000
 8BO  C5   C4   C10  125.38  3.000
 8BO  H38  C3   H37  107.06  3.000
 8BO  H38  C3   C2   109.98  3.000
 8BO  H37  C3   C2   107.34  3.000
 8BO  H38  C3   C4   111.41  3.000
 8BO  H37  C3   C4   109.67  3.000
 8BO  C2   C3   C4   111.21  3.000
 8BO  H39  C2   C1   109.01  3.000
 8BO  H39  C2   O9   110.79  3.000
 8BO  C1   C2   O9   111.60  3.000
 8BO  H39  C2   C3   108.72  3.000
 8BO  O9   C2   C3   107.42  3.000
 8BO  C1   C2   C3   109.24  3.000
 8BO  H40  O9   C2   108.03  3.000
 8BO  H42  C5   H41  107.38  3.000
 8BO  H42  C5   C6   108.14  3.000
 8BO  H41  C5   C6   109.03  3.000
 8BO  H42  C5   C4   109.32  3.000
 8BO  H41  C5   C4   112.38  3.000
 8BO  C6   C5   C4   110.46  3.000
 8BO  H43  C6   C1   107.93  3.000
 8BO  H43  C6   O8   110.47  3.000
 8BO  C1   C6   O8   113.84  3.000
 8BO  H43  C6   C5   107.27  3.000
 8BO  C1   C6   C5   109.13  3.000
 8BO  O8   C6   C5   108.00  3.000
 8BO  H44  O8   C6   108.46  3.000
 8BO  C7   C1   C6   123.92  3.000
 8BO  C6   C1   C2   114.30  3.000
 8BO  C7   C1   C2   121.72  3.000
 8BO  H46  C7   H45  116.31  3.000
 8BO  H46  C7   C1   120.91  3.000
 8BO  H45  C7   C1   122.77  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
 8BO  CONST_01  C30  C31  C32  C33     0.00   0.0  0
 8BO  CONST_02  C30  C35  C34  C33     0.00   0.0  0
 8BO  CONST_03  C35  C30  C31  C32     0.00   0.0  0
 8BO  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 8BO  CONST_05  C34  C35  C30  C31     0.00   0.0  0
 8BO  CONST_06  C34  C33  C32  C31     0.00   0.0  0
 8BO  CONST_07  C31  C32  C33  O36   180.00   0.0  0
 8BO  CONST_08  C35  C34  C33  O36   180.00   0.0  0
 8BO  CONST_09  C27  C30  C31  C32   180.00   0.0  0
 8BO  CONST_10  C27  C30  C35  C34   180.00   0.0  0
 8BO  CONST_11  H3   C31  C32  C33   180.00   0.0  0
 8BO  CONST_12  H5   C35  C34  C33   180.00   0.0  0
 8BO  CONST_13  H4   C34  C33  C32   180.00   0.0  0
 8BO  CONST_14  H2   C32  C33  C34   180.00   0.0  0
 8BO  Var_01    C17  C18  C19  C20    10.64  30.0  1
 8BO  Var_02    C13  C14  C15  C16   -53.39  30.0  1
 8BO  Var_03    C12  C13  C14  C15    50.24  30.0  1
 8BO  Var_04    C17  C12  C13  C14   -52.38  30.0  1
 8BO  Var_05    C6   C5   C4   C3     55.76  30.0  1
 8BO  Var_06    C5   C4   C3   C2    -55.37  30.0  1
 8BO  Var_07    C10  C11  C12  C13    -2.32  30.0  2
 8BO  Var_08    C4   C10  C11  C12   178.29  30.0  2
 8BO  Var_09    H45  C7   C1   C2   -177.65  30.0  2
 8BO  Var_10    C24  C25  C26  C27  -175.52  30.0  3
 8BO  Var_11    C21  C24  C25  C26   177.16  30.0  1
 8BO  Var_12    H7   C29  O28  C27  -176.27  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
 8BO  chir_01  C27  O28  C26  C30  negativ
 8BO  chir_02  C21  C22  C24  C20  positiv
 8BO  chir_03  C20  C21  C16  C19  positiv
 8BO  chir_04  C16  C17  C20  C15  negativ
 8BO  chir_05  C17  C12  C18  C16  positiv
 8BO  chir_06  C2   O9   C3   C1   positiv
 8BO  chir_07  C6   O8   C5   C1   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
 8BO  plan-1  O36  0.020
 8BO  plan-1  C33  0.020
 8BO  plan-1  C32  0.020
 8BO  plan-1  C31  0.020
 8BO  plan-1  C34  0.020
 8BO  plan-1  C35  0.020
 8BO  plan-1  C30  0.020
 8BO  plan-1  C27  0.020
 8BO  plan-1  H2   0.020
 8BO  plan-1  H3   0.020
 8BO  plan-1  H4   0.020
 8BO  plan-1  H5   0.020

