# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 00:26:47 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (5beta)-3-oxours-12-en-28-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
#
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
 B8F  B8F  '(5beta)-3-oxours-12-en-28-oic acid'  ligand  78  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B8F
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
 B8F  C4   C  C      0  -0.566  -5.0425  -1.2972  -1.3923
 B8F  C14  C  CR6    0  -0.094   0.7618   0.0741   0.7706
 B8F  C5   C  C      0  -0.436  -3.5145  -1.2894  -1.3729
 B8F  C6   C  CR6    0  -0.029  -2.9169  -0.0039  -0.7760
 B8F  C11  C  C      0  -0.487  -0.6108  -0.5602  -1.8048
 B8F  C7   C  CR16   0  -0.189  -1.3943  -0.2775  -0.5237
 B8F  C8   C  CR6    0  -0.051  -0.6197   0.7365   0.3555
 B8F  C9   C  CH2    0  -0.424  -1.4413   1.0886   1.6045
 B8F  C10  C  CH2    0  -0.443  -2.8998   1.4111   1.3066
 B8F  C12  C  CR16   0  -0.282   0.8682  -0.6156  -1.6075
 B8F  C13  C  CR6    0   0.240   1.5261  -0.3208  -0.4890
 B8F  C3   C  CR6    0   0.456  -5.6321  -1.0219  -0.0354
 B8F  C1   C  CR16   0  -0.172  -3.5588   0.2182   0.6180
 B8F  C15  C  CH1    0  -0.256   3.0404  -0.4246  -0.4769
 B8F  C16  C  CT     0  -0.200   3.6550   0.7771   0.2613
 B8F  C17  C  CH2    0  -0.409   3.0691   0.8242   1.6716
 B8F  C18  C  CH2    0  -0.450   1.5651   1.0609   1.6473
 B8F  C19  C  CH1    0  -0.200   3.5655  -1.7939   0.0408
 B8F  C2   C  CR6    0  -0.214  -5.1144   0.2102   0.6996
 B8F  C20  C  CH1    0  -0.196   5.1003  -1.8428  -0.0023
 B8F  C21  C  CH2    0  -0.418   5.6873  -0.6868   0.7987
 B8F  C22  C  CH2    0  -0.421   5.1879   0.6557   0.2969
 B8F  C23  C  CH3    0  -0.650  -5.5488   0.1388   2.1659
 B8F  C24  C  CH3    0  -0.663  -5.7817   1.4465   0.0713
 B8F  C25  C  CH3    0  -0.717  -3.1922   1.1452  -1.7612
 B8F  C26  C  CH3    0  -0.667   2.9497  -2.9511  -0.7386
 B8F  C27  C  CH3    0  -0.667   5.6666  -3.1661   0.5066
 B8F  C28  C  C      0   0.460   3.3929   2.1139  -0.4929
 B8F  C29  C  CH3    0  -0.689  -0.3590   2.0366  -0.4271
 B8F  C30  C  CH3    0  -0.679   0.5747  -1.2119   1.6062
 B8F  O1   O  O      0  -0.405  -6.4838  -1.7446   0.4359
 B8F  O2   O  O      0  -0.598   3.2346   2.0643  -1.7288
 B8F  O3   O  OC    -1  -0.616   3.4451   3.1601   0.1894
 B8F  H1   H  H      0   0.259  -5.4170  -0.5405  -2.0887
 B8F  H2   H  H      0   0.263  -5.4140  -2.2573  -1.7537
 B8F  H3   H  H      0   0.231  -3.1657  -2.1531  -0.7963
 B8F  H4   H  H      0   0.248  -3.1599  -1.4396  -2.3954
 B8F  H5   H  H      0   0.235  -0.9446  -1.5049  -2.2463
 B8F  H6   H  H      0   0.222  -0.8137   0.1970  -2.5698
 B8F  H7   H  HCR6   0   0.220  -1.4054  -1.2160   0.0411
 B8F  H8   H  HCH2   0   0.218  -1.4371   0.2587   2.3145
 B8F  H9   H  HCH2   0   0.225  -0.9755   1.9322   2.1213
 B8F  H10  H  HCH2   0   0.236  -3.3989   1.6496   2.2469
 B8F  H11  H  HCH2   0   0.219  -2.9743   2.3126   0.6927
 B8F  H12  H  HCR6   0   0.201   1.4439  -0.9016  -2.4846
 B8F  H13  H  HCR6   0   0.213  -3.2592  -0.6652   1.2031
 B8F  H14  H  HCH1   0   0.203   3.3602  -0.3614  -1.5226
 B8F  H15  H  HCH2   0   0.205   3.3020  -0.0983   2.2101
 B8F  H16  H  HCH2   0   0.210   3.5399   1.6289   2.2403
 B8F  H17  H  HCH2   0   0.234   1.4124   2.0839   1.3105
 B8F  H18  H  HCH2   0   0.213   1.1732   1.0164   2.6681
 B8F  H19  H  HCH1   0   0.197   3.2845  -1.9227   1.0931
 B8F  H20  H  HCH1   0   0.193   5.4114  -1.7190  -1.0502
 B8F  H21  H  HCH2   0   0.204   5.4398  -0.8190   1.8579
 B8F  H22  H  HCH2   0   0.217   6.7802  -0.7168   0.7398
 B8F  H23  H  HCH2   0   0.207   5.5727   0.8084  -0.7182
 B8F  H24  H  HCH2   0   0.216   5.5979   1.4668   0.9059
 B8F  H25  H  HCH3   0   0.226  -5.0749  -0.6932   2.6905
 B8F  H26  H  HCH3   0   0.232  -5.2904   1.0549   2.6946
 B8F  H27  H  HCH3   0   0.234  -6.6276   0.0158   2.2518
 B8F  H28  H  HCH3   0   0.239  -6.8501   1.4510   0.2938
 B8F  H29  H  HCH3   0   0.245  -5.3545   2.3579   0.4909
 B8F  H30  H  HCH3   0   0.238  -5.6747   1.5040  -1.0094
 B8F  H31  H  HCH3   0   0.237  -4.1515   1.0261  -2.2629
 B8F  H32  H  HCH3   0   0.233  -3.2127   2.1256  -1.2909
 B8F  H33  H  HCH3   0   0.243  -2.4459   1.1879  -2.5538
 B8F  H34  H  HCH3   0   0.225   3.2862  -3.9160  -0.3603
 B8F  H35  H  HCH3   0   0.237   1.8629  -2.9375  -0.6777
 B8F  H36  H  HCH3   0   0.202   3.2156  -2.8957  -1.7981
 B8F  H37  H  HCH3   0   0.226   5.4286  -4.0061  -0.1458
 B8F  H38  H  HCH3   0   0.222   6.7549  -3.1134   0.5805
 B8F  H39  H  HCH3   0   0.210   5.2801  -3.3975   1.5025
 B8F  H40  H  HCH3   0   0.251   0.3819   1.8970  -1.2131
 B8F  H41  H  HCH3   0   0.236  -1.2661   2.4171  -0.8880
 B8F  H42  H  HCH3   0   0.219   0.0114   2.8290   0.2235
 B8F  H43  H  HCH3   0   0.238   1.5374  -1.5864   1.9523
 B8F  H44  H  HCH3   0   0.226  -0.0224  -1.0347   2.5010
 B8F  H45  H  HCH3   0   0.227   0.1123  -2.0213   1.0427

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
 B8F  C4   C3   single  1.505  0.020  1.505
 B8F  C4   C5   single  1.528  0.020  1.528
 B8F  C23  C2   single  1.531  0.020  1.531
 B8F  C3   O1   double  1.212  0.020  1.212
 B8F  C3   C2   single  1.525  0.020  1.525
 B8F  C5   C6   single  1.538  0.020  1.538
 B8F  C26  C19  single  1.525  0.020  1.525
 B8F  C27  C20  single  1.527  0.020  1.527
 B8F  C30  C14  single  1.545  0.020  1.545
 B8F  C2   C1   single  1.558  0.020  1.558
 B8F  C2   C24  single  1.539  0.020  1.539
 B8F  C1   C6   single  1.551  0.020  1.551
 B8F  C1   C10  single  1.527  0.020  1.527
 B8F  C19  C20  single  1.536  0.020  1.536
 B8F  C19  C15  single  1.555  0.020  1.555
 B8F  C6   C7   single  1.567  0.020  1.567
 B8F  C6   C25  single  1.538  0.020  1.538
 B8F  C7   C11  single  1.528  0.020  1.528
 B8F  C7   C8   single  1.550  0.020  1.550
 B8F  C20  C21  single  1.524  0.020  1.524
 B8F  C11  C12  single  1.493  0.020  1.493
 B8F  C9   C10  single  1.523  0.020  1.523
 B8F  C9   C8   single  1.536  0.020  1.536
 B8F  C14  C13  single  1.525  0.020  1.525
 B8F  C14  C8   single  1.587  0.020  1.587
 B8F  C14  C18  single  1.545  0.020  1.545
 B8F  C12  C13  double  1.331  0.020  1.331
 B8F  C13  C15  single  1.518  0.020  1.518
 B8F  C8   C29  single  1.540  0.020  1.540
 B8F  C15  C16  single  1.538  0.020  1.538
 B8F  C21  C22  single  1.518  0.020  1.518
 B8F  C18  C17  single  1.523  0.020  1.523
 B8F  C17  C16  single  1.528  0.020  1.528
 B8F  C16  C22  single  1.538  0.020  1.538
 B8F  C16  C28  single  1.557  0.020  1.557
 B8F  C28  O2   deloc   1.247  0.020  1.247
 B8F  C28  O3   deloc   1.250  0.020  1.250
 B8F  C4   H1   single  0.970  0.020  1.090
 B8F  C4   H2   single  0.970  0.020  1.090
 B8F  C5   H3   single  0.970  0.020  1.090
 B8F  C5   H4   single  0.970  0.020  1.090
 B8F  C11  H5   single  0.970  0.020  1.090
 B8F  C11  H6   single  0.970  0.020  1.090
 B8F  C7   H7   single  0.970  0.020  1.090
 B8F  C9   H8   single  0.970  0.020  1.090
 B8F  C9   H9   single  0.970  0.020  1.090
 B8F  C10  H10  single  0.970  0.020  1.090
 B8F  C10  H11  single  0.970  0.020  1.090
 B8F  C12  H12  single  0.930  0.020  1.080
 B8F  C1   H13  single  0.970  0.020  1.090
 B8F  C15  H14  single  0.970  0.020  1.090
 B8F  C17  H15  single  0.970  0.020  1.090
 B8F  C17  H16  single  0.970  0.020  1.090
 B8F  C18  H17  single  0.970  0.020  1.090
 B8F  C18  H18  single  0.970  0.020  1.090
 B8F  C19  H19  single  0.970  0.020  1.090
 B8F  C20  H20  single  0.970  0.020  1.090
 B8F  C21  H21  single  0.970  0.020  1.090
 B8F  C21  H22  single  0.970  0.020  1.090
 B8F  C22  H23  single  0.970  0.020  1.090
 B8F  C22  H24  single  0.970  0.020  1.090
 B8F  C23  H25  single  0.970  0.020  1.090
 B8F  C23  H26  single  0.970  0.020  1.090
 B8F  C23  H27  single  0.970  0.020  1.090
 B8F  C24  H28  single  0.970  0.020  1.090
 B8F  C24  H29  single  0.970  0.020  1.090
 B8F  C24  H30  single  0.970  0.020  1.090
 B8F  C25  H31  single  0.970  0.020  1.090
 B8F  C25  H32  single  0.970  0.020  1.090
 B8F  C25  H33  single  0.970  0.020  1.090
 B8F  C26  H34  single  0.970  0.020  1.090
 B8F  C26  H35  single  0.970  0.020  1.090
 B8F  C26  H36  single  0.970  0.020  1.090
 B8F  C27  H37  single  0.970  0.020  1.090
 B8F  C27  H38  single  0.970  0.020  1.090
 B8F  C27  H39  single  0.970  0.020  1.090
 B8F  C29  H40  single  0.970  0.020  1.090
 B8F  C29  H41  single  0.970  0.020  1.090
 B8F  C29  H42  single  0.970  0.020  1.090
 B8F  C30  H43  single  0.970  0.020  1.090
 B8F  C30  H44  single  0.970  0.020  1.090
 B8F  C30  H45  single  0.970  0.020  1.090

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
 B8F  H2   C4   H1   106.33  3.000
 B8F  H2   C4   C3   109.05  3.000
 B8F  H1   C4   C3   108.26  3.000
 B8F  H2   C4   C5   110.43  3.000
 B8F  H1   C4   C5   110.28  3.000
 B8F  C3   C4   C5   112.30  3.000
 B8F  C30  C14  C18  106.72  3.000
 B8F  C18  C14  C13  111.92  3.000
 B8F  C30  C14  C13  106.96  3.000
 B8F  C18  C14  C8   109.53  3.000
 B8F  C13  C14  C8   109.16  3.000
 B8F  C30  C14  C8   112.55  3.000
 B8F  H4   C5   H3   106.31  3.000
 B8F  H4   C5   C6   110.61  3.000
 B8F  H3   C5   C6   109.33  3.000
 B8F  H4   C5   C4   108.18  3.000
 B8F  H3   C5   C4   108.72  3.000
 B8F  C6   C5   C4   113.43  3.000
 B8F  C25  C6   C1   113.24  3.000
 B8F  C25  C6   C7   114.04  3.000
 B8F  C1   C6   C7   106.41  3.000
 B8F  C25  C6   C5   107.83  3.000
 B8F  C7   C6   C5   107.09  3.000
 B8F  C1   C6   C5   107.92  3.000
 B8F  H6   C11  H5   104.97  3.000
 B8F  H6   C11  C12  107.54  3.000
 B8F  H5   C11  C12  108.86  3.000
 B8F  H6   C11  C7   111.26  3.000
 B8F  H5   C11  C7   109.96  3.000
 B8F  C12  C11  C7   113.83  3.000
 B8F  H7   C7   C8   105.85  3.000
 B8F  H7   C7   C11  106.20  3.000
 B8F  C8   C7   C11  109.90  3.000
 B8F  H7   C7   C6   102.87  3.000
 B8F  C8   C7   C6   117.56  3.000
 B8F  C11  C7   C6   113.30  3.000
 B8F  C29  C8   C9   108.08  3.000
 B8F  C29  C8   C7   110.41  3.000
 B8F  C9   C8   C7   110.12  3.000
 B8F  C29  C8   C14  109.75  3.000
 B8F  C9   C8   C14  110.40  3.000
 B8F  C7   C8   C14  108.08  3.000
 B8F  H9   C9   H8   106.09  3.000
 B8F  H9   C9   C10  109.69  3.000
 B8F  H8   C9   C10  106.96  3.000
 B8F  H9   C9   C8   109.47  3.000
 B8F  H8   C9   C8   110.64  3.000
 B8F  C10  C9   C8   113.69  3.000
 B8F  H11  C10  H10  105.81  3.000
 B8F  H11  C10  C1   111.20  3.000
 B8F  H10  C10  C1   111.22  3.000
 B8F  H11  C10  C9   110.47  3.000
 B8F  H10  C10  C9   108.41  3.000
 B8F  C1   C10  C9   109.64  3.000
 B8F  H12  C12  C13  118.33  3.000
 B8F  H12  C12  C11  115.31  3.000
 B8F  C13  C12  C11  126.34  3.000
 B8F  C15  C13  C12  118.99  3.000
 B8F  C15  C13  C14  120.73  3.000
 B8F  C12  C13  C14  120.25  3.000
 B8F  O1   C3   C2   122.19  3.000
 B8F  C2   C3   C4   116.70  3.000
 B8F  O1   C3   C4   121.11  3.000
 B8F  H13  C1   C2   103.87  3.000
 B8F  H13  C1   C10  105.65  3.000
 B8F  C2   C1   C10  114.30  3.000
 B8F  H13  C1   C6   104.48  3.000
 B8F  C10  C1   C6   109.79  3.000
 B8F  C2   C1   C6   117.37  3.000
 B8F  H14  C15  C19  105.66  3.000
 B8F  H14  C15  C16  107.24  3.000
 B8F  C19  C15  C16  113.15  3.000
 B8F  H14  C15  C13  106.25  3.000
 B8F  C16  C15  C13  110.42  3.000
 B8F  C19  C15  C13  113.56  3.000
 B8F  C28  C16  C22  104.29  3.000
 B8F  C28  C16  C17  110.86  3.000
 B8F  C22  C16  C17  111.30  3.000
 B8F  C28  C16  C15  111.78  3.000
 B8F  C22  C16  C15  110.34  3.000
 B8F  C17  C16  C15  108.29  3.000
 B8F  H16  C17  H15  105.86  3.000
 B8F  H16  C17  C18  108.64  3.000
 B8F  H15  C17  C18  110.45  3.000
 B8F  H16  C17  C16  109.76  3.000
 B8F  H15  C17  C16  110.30  3.000
 B8F  C18  C17  C16  111.64  3.000
 B8F  H18  C18  H17  106.07  3.000
 B8F  H18  C18  C17  109.42  3.000
 B8F  H17  C18  C17  106.85  3.000
 B8F  H18  C18  C14  108.48  3.000
 B8F  H17  C18  C14  110.61  3.000
 B8F  C17  C18  C14  115.04  3.000
 B8F  H19  C19  C26  107.32  3.000
 B8F  H19  C19  C20  106.21  3.000
 B8F  C26  C19  C20  111.41  3.000
 B8F  H19  C19  C15  109.65  3.000
 B8F  C20  C19  C15  110.86  3.000
 B8F  C26  C19  C15  111.20  3.000
 B8F  C24  C2   C23  107.78  3.000
 B8F  C24  C2   C1   114.05  3.000
 B8F  C23  C2   C1   109.50  3.000
 B8F  C24  C2   C3   107.76  3.000
 B8F  C1   C2   C3   108.54  3.000
 B8F  C23  C2   C3   109.12  3.000
 B8F  H20  C20  C27  108.07  3.000
 B8F  H20  C20  C21  107.84  3.000
 B8F  C27  C20  C21  109.84  3.000
 B8F  H20  C20  C19  107.80  3.000
 B8F  C21  C20  C19  110.24  3.000
 B8F  C27  C20  C19  112.88  3.000
 B8F  H22  C21  H21  105.91  3.000
 B8F  H22  C21  C22  109.57  3.000
 B8F  H21  C21  C22  110.61  3.000
 B8F  H22  C21  C20  109.60  3.000
 B8F  H21  C21  C20  109.24  3.000
 B8F  C22  C21  C20  111.74  3.000
 B8F  H24  C22  H23  106.30  3.000
 B8F  H24  C22  C21  110.39  3.000
 B8F  H23  C22  C21  108.29  3.000
 B8F  H24  C22  C16  109.15  3.000
 B8F  H23  C22  C16  108.50  3.000
 B8F  C21  C22  C16  113.92  3.000
 B8F  H27  C23  H26  106.97  3.000
 B8F  H27  C23  H25  107.82  3.000
 B8F  H26  C23  H25  107.75  3.000
 B8F  H27  C23  C2   111.21  3.000
 B8F  H26  C23  C2   111.01  3.000
 B8F  H25  C23  C2   111.88  3.000
 B8F  H30  C24  H29  107.44  3.000
 B8F  H30  C24  H28  107.38  3.000
 B8F  H29  C24  H28  107.56  3.000
 B8F  H30  C24  C2   113.92  3.000
 B8F  H29  C24  C2   110.14  3.000
 B8F  H28  C24  C2   110.16  3.000
 B8F  H33  C25  H32  106.99  3.000
 B8F  H33  C25  H31  105.81  3.000
 B8F  H32  C25  H31  106.34  3.000
 B8F  H33  C25  C6   111.87  3.000
 B8F  H32  C25  C6   113.56  3.000
 B8F  H31  C25  C6   111.77  3.000
 B8F  H36  C26  H35  107.24  3.000
 B8F  H36  C26  H34  107.82  3.000
 B8F  H35  C26  H34  107.45  3.000
 B8F  H36  C26  C19  111.00  3.000
 B8F  H35  C26  C19  111.41  3.000
 B8F  H34  C26  C19  111.70  3.000
 B8F  H39  C27  H38  107.51  3.000
 B8F  H39  C27  H37  107.76  3.000
 B8F  H38  C27  H37  107.18  3.000
 B8F  H39  C27  C20  110.86  3.000
 B8F  H38  C27  C20  110.51  3.000
 B8F  H37  C27  C20  112.80  3.000
 B8F  O3   C28  O2   125.42  3.000
 B8F  O3   C28  C16  116.56  3.000
 B8F  O2   C28  C16  117.86  3.000
 B8F  H42  C29  H41  106.40  3.000
 B8F  H42  C29  H40  107.01  3.000
 B8F  H41  C29  H40  107.86  3.000
 B8F  H42  C29  C8   111.59  3.000
 B8F  H41  C29  C8   111.72  3.000
 B8F  H40  C29  C8   111.95  3.000
 B8F  H45  C30  H44  108.23  3.000
 B8F  H45  C30  H43  106.51  3.000
 B8F  H44  C30  H43  106.21  3.000
 B8F  H45  C30  C14  112.96  3.000
 B8F  H44  C30  C14  112.02  3.000
 B8F  H43  C30  C14  110.55  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
 B8F  Var_01  C1   C2   C3   C4   -46.75  30.0  1
 B8F  Var_02  C11  C12  C13  C14    2.30  30.0  1
 B8F  Var_03  C16  C17  C18  C14   53.57  30.0  1
 B8F  Var_04  C2   C3   C4   C5    51.01  30.0  1
 B8F  Var_05  C3   C4   C5   C6   -53.79  30.0  1
 B8F  Var_06  C13  C12  C11  C7    -6.89  30.0  1
 B8F  Var_07  C1   C10  C9   C8    58.56  30.0  1
 B8F  Var_08  C20  C21  C22  C16   55.05  30.0  1
 B8F  Var_09  H25  C23  C2   C3    65.85  30.0  3
 B8F  Var_10  H28  C24  C2   C3    67.93  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
 B8F  chir_01  C14  C13  C8   C18  positiv
 B8F  chir_02  C6   C7   C1   C5   positiv
 B8F  chir_03  C7   C8   C11  C6   positiv
 B8F  chir_04  C8   C9   C14  C7   negativ
 B8F  chir_05  C1   C2   C6   C10  negativ
 B8F  chir_06  C15  C19  C13  C16  negativ
 B8F  chir_07  C16  C22  C17  C15  positiv
 B8F  chir_08  C19  C26  C20  C15  negativ
 B8F  chir_09  C20  C21  C19  C27  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
 B8F  plan-1  C4   0.020
 B8F  plan-1  C3   0.020
 B8F  plan-1  C2   0.020
 B8F  plan-1  O1   0.020
 B8F  plan-2  C16  0.020
 B8F  plan-2  C28  0.020
 B8F  plan-2  O2   0.020
 B8F  plan-2  O3   0.020

