# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 21:17:43 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(/C=C/[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/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
 LBF  LBF  '(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid'  ligand  86  39  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LBF
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
 LBF  O6   O  OC    -1  -0.626  -9.1508  -3.4784   0.2782
 LBF  C24  C  C      0   0.383  -7.9568  -3.2052   0.0207
 LBF  O5   O  O      0  -0.600  -7.0038  -4.0127   0.0489
 LBF  C23  C  C1     0  -0.469  -7.7058  -1.7627  -0.3409
 LBF  C22  C  C      0   0.167  -6.5809  -1.1630  -0.7529
 LBF  C33  C  CH3    0  -0.743  -5.2527  -1.8299  -0.9567
 LBF  C21  C  CH2    0  -0.480  -6.5990   0.3123  -1.0561
 LBF  C20  C  CH1    0  -0.273  -5.6518   1.1383  -0.1725
 LBF  C32  C  CH3    0  -0.693  -5.9862   0.9559   1.3054
 LBF  C19  C  CH1    0   0.091  -5.6703   2.6108  -0.6188
 LBF  O4   O  OH1    0  -0.662  -6.9314   3.2059  -0.4178
 LBF  C18  C  CH1    0  -0.410  -4.5486   3.4679   0.0102
 LBF  C31  C  CH3    0  -0.643  -4.5982   4.9109  -0.4890
 LBF  C17  C  C      0   0.435  -3.2054   2.8426  -0.3222
 LBF  O3   O  O      0  -0.392  -2.7839   2.8442  -1.4567
 LBF  C16  C  CH1    0  -0.483  -2.4201   2.2476   0.8327
 LBF  C30  C  CH3    0  -0.648  -1.8251   3.4152   1.6427
 LBF  C15  C  C1     0  -0.216  -1.3453   1.3213   0.3699
 LBF  C14  C  C      0   0.116  -1.1720   0.0330   0.7031
 LBF  C29  C  CH3    0  -0.764  -2.0803  -0.7472   1.6064
 LBF  C13  C  C1     0  -0.275  -0.0097  -0.6665   0.1526
 LBF  C12  C  C1     0  -0.228   0.3396  -1.9324   0.4001
 LBF  C11  C  CH2    0  -0.468   1.5613  -2.5769  -0.1737
 LBF  C10  C  CH1    0  -0.310   2.7170  -2.7026   0.8431
 LBF  C28  C  CH3    0  -0.654   2.3171  -3.5179   2.0725
 LBF  C9   C  C1     0  -0.225   3.8896  -3.3438   0.1671
 LBF  C8   C  C      0   0.125   5.0407  -2.7875  -0.2440
 LBF  C26  C  CH2    0  -0.527   6.0553  -3.6319  -0.9740
 LBF  C27  C  CH3    0  -0.655   6.0106  -3.4391  -2.4896
 LBF  C7   C  C1     0  -0.290   5.3225  -1.3672  -0.0489
 LBF  C6   C  C1     0  -0.246   6.4386  -0.7337  -0.4190
 LBF  C5   C  CH1    0  -0.007   6.6642   0.7133  -0.1453
 LBF  O2   O  O2     0  -0.459   6.9750   1.3289  -1.4142
 LBF  C4   C  CH1    0  -0.341   7.7656   0.9889   0.8760
 LBF  C25  C  CH3    0  -0.665   9.0697   0.2242   0.6381
 LBF  C3   C  C1     0  -0.126   8.0279   2.4602   0.8926
 LBF  C2   C  C1     0  -0.415   7.8019   3.2136  -0.1829
 LBF  C1   C  C      0   0.545   7.3725   2.6015  -1.4470
 LBF  O1   O  O      0  -0.444   7.4073   3.1734  -2.5102
 LBF  H2   H  H      0   0.199  -8.5829  -1.1251  -0.2531
 LBF  H3   H  HCH3   0   0.232  -4.5979  -1.6694  -0.0942
 LBF  H4   H  HCH3   0   0.259  -5.3481  -2.9013  -1.0902
 LBF  H5   H  HCH3   0   0.223  -4.7387  -1.4003  -1.8195
 LBF  H6   H  HCH2   0   0.235  -6.3033   0.4589  -2.1023
 LBF  H7   H  HCH2   0   0.234  -7.6155   0.6988  -0.9549
 LBF  H8   H  HCH1   0   0.232  -4.6368   0.7616  -0.3478
 LBF  H9   H  HCH3   0   0.235  -5.3755   1.5824   1.9570
 LBF  H10  H  HCH3   0   0.229  -7.0341   1.1842   1.5107
 LBF  H11  H  HCH3   0   0.248  -5.8247  -0.0764   1.6162
 LBF  H12  H  HCH1   0   0.229  -5.5131   2.6318  -1.7034
 LBF  H13  H  HOH1   0   0.447  -7.1041   3.2582   0.5286
 LBF  H14  H  HCH1   0   0.249  -4.6746   3.4738   1.0984
 LBF  H15  H  HCH3   0   0.241  -5.5358   5.3844  -0.2044
 LBF  H16  H  HCH3   0   0.235  -3.7885   5.5023  -0.0591
 LBF  H17  H  HCH3   0   0.228  -4.5086   4.9595  -1.5746
 LBF  H18  H  HCH1   0   0.275  -3.1330   1.7333   1.4825
 LBF  H19  H  HCH3   0   0.245  -2.5984   4.1075   1.9783
 LBF  H20  H  HCH3   0   0.253  -1.3165   3.0310   2.5259
 LBF  H21  H  HCH3   0   0.237  -1.1000   3.9733   1.0492
 LBF  H22  H  H      0   0.241  -0.6075   1.7707  -0.2893
 LBF  H23  H  HCH3   0   0.243  -2.5039  -1.6056   1.0804
 LBF  H24  H  HCH3   0   0.247  -1.5293  -1.1448   2.4612
 LBF  H25  H  HCH3   0   0.247  -2.9074  -0.1591   1.9973
 LBF  H26  H  H      0   0.230   0.6181  -0.0799  -0.5149
 LBF  H27  H  H      0   0.247  -0.2669  -2.5418   1.0628
 LBF  H28  H  HCH2   0   0.234   1.3120  -3.5760  -0.5474
 LBF  H29  H  HCH2   0   0.243   1.9162  -1.9972  -1.0297
 LBF  H30  H  HCH1   0   0.245   2.9655  -1.6923   1.1761
 LBF  H31  H  HCH3   0   0.220   2.0257  -4.5330   1.7939
 LBF  H32  H  HCH3   0   0.236   3.1461  -3.5906   2.7772
 LBF  H33  H  HCH3   0   0.233   1.4771  -3.0629   2.5990
 LBF  H34  H  H      0   0.234   3.7564  -4.4056  -0.0348
 LBF  H35  H  HCH2   0   0.229   7.0632  -3.4182  -0.6072
 LBF  H36  H  HCH2   0   0.245   5.8705  -4.6834  -0.7458
 LBF  H37  H  HCH3   0   0.230   6.7586  -4.0631  -2.9800
 LBF  H38  H  HCH3   0   0.224   5.0323  -3.7149  -2.8847
 LBF  H39  H  HCH3   0   0.225   6.2037  -2.4057  -2.7774
 LBF  H40  H  H      0   0.243   4.5549  -0.7778   0.4426
 LBF  H41  H  H      0   0.264   7.2454  -1.2601  -0.9179
 LBF  H42  H  HCH1   0   0.272   5.7381   1.1652   0.2284
 LBF  H43  H  HCH1   0   0.282   7.3673   0.6947   1.8509
 LBF  H44  H  HCH3   0   0.234   9.4651   0.4064  -0.3616
 LBF  H45  H  HCH3   0   0.252   9.8289   0.5343   1.3563
 LBF  H46  H  HCH3   0   0.245   8.9223  -0.8487   0.7605
 LBF  H47  H  H      0   0.288   8.4448   2.8987   1.7917
 LBF  H49  H  H      0   0.280   8.0123   4.2742  -0.2006

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
 LBF  O1   C1   double  1.208  0.020  1.208
 LBF  C30  C16  single  1.540  0.020  1.540
 LBF  C27  C26  single  1.529  0.020  1.529
 LBF  C26  C8   single  1.508  0.020  1.508
 LBF  O2   C1   single  1.334  0.020  1.334
 LBF  O2   C5   single  1.444  0.020  1.444
 LBF  C11  C12  single  1.496  0.020  1.496
 LBF  C11  C10  single  1.544  0.020  1.544
 LBF  C1   C2   single  1.469  0.020  1.469
 LBF  C13  C12  double  1.336  0.020  1.336
 LBF  C13  C14  single  1.464  0.020  1.464
 LBF  C15  C16  single  1.492  0.020  1.492
 LBF  C15  C14  double  1.342  0.020  1.342
 LBF  C8   C9   double  1.343  0.020  1.343
 LBF  C8   C7   single  1.461  0.020  1.461
 LBF  C16  C17  single  1.518  0.020  1.518
 LBF  C9   C10  single  1.498  0.020  1.498
 LBF  C14  C29  single  1.500  0.020  1.500
 LBF  C7   C6   double  1.336  0.020  1.336
 LBF  C6   C5   single  1.490  0.020  1.490
 LBF  C10  C28  single  1.528  0.020  1.528
 LBF  C5   C4   single  1.527  0.020  1.527
 LBF  C2   C3   double  1.332  0.020  1.332
 LBF  O3   C17  double  1.210  0.020  1.210
 LBF  C17  C18  single  1.518  0.020  1.518
 LBF  C25  C4   single  1.530  0.020  1.530
 LBF  C4   C3   single  1.495  0.020  1.495
 LBF  C31  C18  single  1.528  0.020  1.528
 LBF  C18  C19  single  1.545  0.020  1.545
 LBF  C33  C22  single  1.500  0.020  1.500
 LBF  C19  C20  single  1.539  0.020  1.539
 LBF  C19  O4   single  1.409  0.020  1.409
 LBF  C20  C32  single  1.526  0.020  1.526
 LBF  C20  C21  single  1.536  0.020  1.536
 LBF  O5   C24  deloc   1.249  0.020  1.249
 LBF  C22  C21  single  1.506  0.020  1.506
 LBF  C22  C23  double  1.340  0.020  1.340
 LBF  C24  C23  single  1.508  0.020  1.508
 LBF  C24  O6   deloc   1.252  0.020  1.252
 LBF  C23  H2   single  0.930  0.020  1.080
 LBF  C33  H3   single  0.970  0.020  1.090
 LBF  C33  H4   single  0.970  0.020  1.090
 LBF  C33  H5   single  0.970  0.020  1.090
 LBF  C21  H6   single  0.970  0.020  1.090
 LBF  C21  H7   single  0.970  0.020  1.090
 LBF  C20  H8   single  0.970  0.020  1.090
 LBF  C32  H9   single  0.970  0.020  1.090
 LBF  C32  H10  single  0.970  0.020  1.090
 LBF  C32  H11  single  0.970  0.020  1.090
 LBF  C19  H12  single  0.970  0.020  1.090
 LBF  O4   H13  single  0.850  0.020  0.980
 LBF  C18  H14  single  0.970  0.020  1.090
 LBF  C31  H15  single  0.970  0.020  1.090
 LBF  C31  H16  single  0.970  0.020  1.090
 LBF  C31  H17  single  0.970  0.020  1.090
 LBF  C16  H18  single  0.970  0.020  1.090
 LBF  C30  H19  single  0.970  0.020  1.090
 LBF  C30  H20  single  0.970  0.020  1.090
 LBF  C30  H21  single  0.970  0.020  1.090
 LBF  C15  H22  single  0.930  0.020  1.080
 LBF  C29  H23  single  0.970  0.020  1.090
 LBF  C29  H24  single  0.970  0.020  1.090
 LBF  C29  H25  single  0.970  0.020  1.090
 LBF  C13  H26  single  0.930  0.020  1.080
 LBF  C12  H27  single  0.930  0.020  1.080
 LBF  C11  H28  single  0.970  0.020  1.090
 LBF  C11  H29  single  0.970  0.020  1.090
 LBF  C10  H30  single  0.970  0.020  1.090
 LBF  C28  H31  single  0.970  0.020  1.090
 LBF  C28  H32  single  0.970  0.020  1.090
 LBF  C28  H33  single  0.970  0.020  1.090
 LBF  C9   H34  single  0.930  0.020  1.080
 LBF  C26  H35  single  0.970  0.020  1.090
 LBF  C26  H36  single  0.970  0.020  1.090
 LBF  C27  H37  single  0.970  0.020  1.090
 LBF  C27  H38  single  0.970  0.020  1.090
 LBF  C27  H39  single  0.970  0.020  1.090
 LBF  C7   H40  single  0.930  0.020  1.080
 LBF  C6   H41  single  0.930  0.020  1.080
 LBF  C5   H42  single  0.970  0.020  1.090
 LBF  C4   H43  single  0.970  0.020  1.090
 LBF  C25  H44  single  0.970  0.020  1.090
 LBF  C25  H45  single  0.970  0.020  1.090
 LBF  C25  H46  single  0.970  0.020  1.090
 LBF  C3   H47  single  0.930  0.020  1.080
 LBF  C2   H49  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
 LBF  C23  C24  O5   119.78  3.000
 LBF  C23  C24  O6   114.63  3.000
 LBF  O5   C24  O6   125.59  3.000
 LBF  H2   C23  C22  116.07  3.000
 LBF  H2   C23  C24  114.02  3.000
 LBF  C22  C23  C24  129.91  3.000
 LBF  C21  C22  C33  114.76  3.000
 LBF  C21  C22  C23  119.36  3.000
 LBF  C33  C22  C23  125.89  3.000
 LBF  H5   C33  H4   109.44  3.000
 LBF  H5   C33  H3   106.45  3.000
 LBF  H4   C33  H3   107.13  3.000
 LBF  H5   C33  C22  110.43  3.000
 LBF  H4   C33  C22  112.23  3.000
 LBF  H3   C33  C22  110.94  3.000
 LBF  H7   C21  H6   106.97  3.000
 LBF  H7   C21  C20  109.29  3.000
 LBF  H6   C21  C20  108.09  3.000
 LBF  H7   C21  C22  109.82  3.000
 LBF  H6   C21  C22  108.64  3.000
 LBF  C20  C21  C22  113.79  3.000
 LBF  H8   C20  C19  107.06  3.000
 LBF  H8   C20  C32  108.45  3.000
 LBF  C19  C20  C32  113.12  3.000
 LBF  H8   C20  C21  107.10  3.000
 LBF  C32  C20  C21  110.95  3.000
 LBF  C19  C20  C21  109.89  3.000
 LBF  H11  C32  H10  106.65  3.000
 LBF  H11  C32  H9   106.90  3.000
 LBF  H10  C32  H9   107.74  3.000
 LBF  H11  C32  C20  110.91  3.000
 LBF  H10  C32  C20  111.55  3.000
 LBF  H9   C32  C20  112.77  3.000
 LBF  H12  C19  C18  106.74  3.000
 LBF  H12  C19  O4   105.15  3.000
 LBF  C18  C19  O4   110.93  3.000
 LBF  H12  C19  C20  107.68  3.000
 LBF  O4   C19  C20  111.94  3.000
 LBF  C18  C19  C20  113.82  3.000
 LBF  H13  O4   C19  108.88  3.000
 LBF  H14  C18  C17  108.75  3.000
 LBF  H14  C18  C31  108.41  3.000
 LBF  C17  C18  C31  110.25  3.000
 LBF  H14  C18  C19  108.89  3.000
 LBF  C31  C18  C19  111.55  3.000
 LBF  C17  C18  C19  108.94  3.000
 LBF  H17  C31  H16  107.89  3.000
 LBF  H17  C31  H15  108.17  3.000
 LBF  H16  C31  H15  107.49  3.000
 LBF  H17  C31  C18  111.39  3.000
 LBF  H16  C31  C18  111.05  3.000
 LBF  H15  C31  C18  110.70  3.000
 LBF  C16  C17  O3   122.25  3.000
 LBF  O3   C17  C18  120.85  3.000
 LBF  C16  C17  C18  116.90  3.000
 LBF  H18  C16  C15  111.22  3.000
 LBF  H18  C16  C30  107.22  3.000
 LBF  C15  C16  C30  110.82  3.000
 LBF  H18  C16  C17  107.41  3.000
 LBF  C15  C16  C17  112.32  3.000
 LBF  C30  C16  C17  107.62  3.000
 LBF  H21  C30  H20  108.13  3.000
 LBF  H21  C30  H19  108.30  3.000
 LBF  H20  C30  H19  107.78  3.000
 LBF  H21  C30  C16  111.01  3.000
 LBF  H20  C30  C16  109.84  3.000
 LBF  H19  C30  C16  111.65  3.000
 LBF  H22  C15  C14  117.38  3.000
 LBF  H22  C15  C16  114.86  3.000
 LBF  C14  C15  C16  127.73  3.000
 LBF  C13  C14  C29  117.31  3.000
 LBF  C29  C14  C15  124.79  3.000
 LBF  C13  C14  C15  117.90  3.000
 LBF  H25  C29  H24  107.41  3.000
 LBF  H25  C29  H23  107.65  3.000
 LBF  H24  C29  H23  106.64  3.000
 LBF  H25  C29  C14  113.31  3.000
 LBF  H24  C29  C14  110.81  3.000
 LBF  H23  C29  C14  110.71  3.000
 LBF  H26  C13  C12  118.27  3.000
 LBF  H26  C13  C14  115.54  3.000
 LBF  C12  C13  C14  126.19  3.000
 LBF  H27  C12  C11  116.66  3.000
 LBF  H27  C12  C13  119.92  3.000
 LBF  C11  C12  C13  123.41  3.000
 LBF  H29  C11  H28  106.88  3.000
 LBF  H29  C11  C10  108.41  3.000
 LBF  H28  C11  C10  108.70  3.000
 LBF  H29  C11  C12  109.70  3.000
 LBF  H28  C11  C12  109.75  3.000
 LBF  C10  C11  C12  113.19  3.000
 LBF  H30  C10  C9   110.82  3.000
 LBF  H30  C10  C28  107.91  3.000
 LBF  C9   C10  C28  109.85  3.000
 LBF  H30  C10  C11  107.20  3.000
 LBF  C28  C10  C11  112.16  3.000
 LBF  C9   C10  C11  108.88  3.000
 LBF  H33  C28  H32  107.54  3.000
 LBF  H33  C28  H31  107.78  3.000
 LBF  H32  C28  H31  107.80  3.000
 LBF  H33  C28  C10  111.54  3.000
 LBF  H32  C28  C10  110.88  3.000
 LBF  H31  C28  C10  111.12  3.000
 LBF  H34  C9   C8   116.87  3.000
 LBF  H34  C9   C10  113.91  3.000
 LBF  C8   C9   C10  129.19  3.000
 LBF  C7   C8   C26  118.63  3.000
 LBF  C7   C8   C9   121.81  3.000
 LBF  C26  C8   C9   119.52  3.000
 LBF  H36  C26  H35  105.91  3.000
 LBF  H36  C26  C27  108.89  3.000
 LBF  H35  C26  C27  109.56  3.000
 LBF  H36  C26  C8   108.92  3.000
 LBF  H35  C26  C8   110.38  3.000
 LBF  C27  C26  C8   112.93  3.000
 LBF  H39  C27  H38  107.64  3.000
 LBF  H39  C27  H37  107.60  3.000
 LBF  H38  C27  H37  107.92  3.000
 LBF  H39  C27  C26  112.09  3.000
 LBF  H38  C27  C26  110.71  3.000
 LBF  H37  C27  C26  110.71  3.000
 LBF  H40  C7   C6   117.32  3.000
 LBF  H40  C7   C8   116.87  3.000
 LBF  C6   C7   C8   125.82  3.000
 LBF  H41  C6   C5   116.30  3.000
 LBF  H41  C6   C7   121.25  3.000
 LBF  C5   C6   C7   122.43  3.000
 LBF  H42  C5   C4   107.88  3.000
 LBF  H42  C5   O2   107.80  3.000
 LBF  C4   C5   O2   110.82  3.000
 LBF  H42  C5   C6   109.58  3.000
 LBF  C4   C5   C6   114.03  3.000
 LBF  O2   C5   C6   106.57  3.000
 LBF  C1   O2   C5   119.50  3.000
 LBF  H43  C4   C3   108.59  3.000
 LBF  H43  C4   C25  108.33  3.000
 LBF  C3   C4   C25  110.13  3.000
 LBF  H43  C4   C5   106.56  3.000
 LBF  C3   C4   C5   108.15  3.000
 LBF  C25  C4   C5   114.87  3.000
 LBF  H46  C25  H45  107.47  3.000
 LBF  H46  C25  H44  108.46  3.000
 LBF  H45  C25  H44  107.69  3.000
 LBF  H46  C25  C4   111.05  3.000
 LBF  H45  C25  C4   110.42  3.000
 LBF  H44  C25  C4   111.59  3.000
 LBF  H47  C3   C2   120.41  3.000
 LBF  H47  C3   C4   118.36  3.000
 LBF  C2   C3   C4   121.19  3.000
 LBF  H49  C2   C1   116.84  3.000
 LBF  H49  C2   C3   122.33  3.000
 LBF  C1   C2   C3   120.58  3.000
 LBF  O1   C1   C2   123.50  3.000
 LBF  C2   C1   O2   117.62  3.000
 LBF  O1   C1   O2   118.82  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
 LBF  Var_01  C2   C1   O2   C5     15.23  30.0  1
 LBF  Var_02  C3   C2   C1   O2     12.51  30.0  1
 LBF  Var_03  C1   C2   C3   C4     -4.14  30.0  1
 LBF  Var_04  C5   C6   C7   C8   -178.12   0.0  2
 LBF  Var_05  C33  C22  C23  C24     0.03   0.0  2
 LBF  Var_06  C13  C14  C15  C16  -178.01   0.0  2
 LBF  Var_07  C11  C12  C13  C14  -178.56   0.0  2
 LBF  Var_08  C26  C8   C9   C10  -176.75   0.0  2
 LBF  Var_09  C22  C23  C24  O6   -174.97  30.0  2
 LBF  Var_10  C20  C21  C22  C23   118.76  30.0  3
 LBF  Var_11  C12  C13  C14  C15   178.20  30.0  1
 LBF  Var_12  C10  C11  C12  C13   103.40  30.0  1
 LBF  Var_13  C27  C26  C8   C9     99.97  30.0  2
 LBF  Var_14  C6   C7   C8   C9    179.68  30.0  2
 LBF  Var_15  H3   C33  C22  C23   -98.82  30.0  3
 LBF  Var_16  H23  C29  C14  C15   119.92  30.0  3
 LBF  Var_17  H37  C27  C26  C8    179.86  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
 LBF  chir_01  C20  C19  C32  C21  negativ
 LBF  chir_02  C19  O4   C20  C18  positiv
 LBF  chir_03  C18  C19  C31  C17  positiv
 LBF  chir_04  C16  C30  C15  C17  positiv
 LBF  chir_05  C10  C11  C9   C28  positiv
 LBF  chir_06  C5   O2   C6   C4   negativ
 LBF  chir_07  C4   C5   C25  C3   negativ

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
 LBF  plan-1  C24  0.020
 LBF  plan-1  C23  0.020
 LBF  plan-1  C22  0.020
 LBF  plan-1  C33  0.020
 LBF  plan-1  C21  0.020
 LBF  plan-1  H2   0.020
 LBF  plan-2  C18  0.020
 LBF  plan-2  C17  0.020
 LBF  plan-2  O3   0.020
 LBF  plan-2  C16  0.020
 LBF  plan-3  O6   0.020
 LBF  plan-3  C24  0.020
 LBF  plan-3  O5   0.020
 LBF  plan-3  C23  0.020
 LBF  plan-4  O2   0.020
 LBF  plan-4  C2   0.020
 LBF  plan-4  C1   0.020
 LBF  plan-4  O1   0.020
 LBF  plan-5  C14  0.020
 LBF  plan-5  C13  0.020
 LBF  plan-5  C12  0.020
 LBF  plan-5  C11  0.020
 LBF  plan-5  H26  0.020
 LBF  plan-5  H27  0.020
 LBF  plan-6  C16  0.020
 LBF  plan-6  C15  0.020
 LBF  plan-6  C14  0.020
 LBF  plan-6  C29  0.020
 LBF  plan-6  C13  0.020
 LBF  plan-6  H22  0.020
 LBF  plan-7  C10  0.020
 LBF  plan-7  C9   0.020
 LBF  plan-7  C8   0.020
 LBF  plan-7  C26  0.020
 LBF  plan-7  C7   0.020
 LBF  plan-7  H34  0.020
 LBF  plan-8  C8   0.020
 LBF  plan-8  C7   0.020
 LBF  plan-8  C6   0.020
 LBF  plan-8  C5   0.020
 LBF  plan-8  H40  0.020
 LBF  plan-8  H41  0.020

