# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:56:04 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(ccc34)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
#
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
 O5B  O5B  'trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid'  ligand  70  44  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O5B
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
 O5B  C1   C  CH2    0  -0.446  66.2814  36.9359  13.1628
 O5B  C2   C  CH2    0  -0.312  65.1453  37.5417  13.9693
 O5B  N3   N  NT     0  -0.444  64.8653  36.5048  14.9375
 O5B  C4   C  CH1    0  -0.063  66.1131  35.9311  15.4074
 O5B  C5   C  CT     0  -0.352  67.0994  36.1529  14.2189
 O5B  C6   C  CH2    0  -0.414  66.5712  36.5911  16.7020
 O5B  C7   C  CH2    0  -0.457  68.0125  36.2294  16.9981
 O5B  C8   C  CR6    0   0.045  68.8802  36.7710  15.9052
 O5B  C9   C  CR6    0   0.007  68.4190  36.7906  14.5878
 O5B  C10  C  CR16   0  -0.246  70.1235  37.3120  16.2088
 O5B  C11  C  CR6    0   0.148  70.9296  37.8637  15.2254
 O5B  C12  C  CR16   0  -0.380  70.4797  37.8701  13.9081
 O5B  C13  C  CR16   0  -0.217  69.2384  37.3429  13.6048
 O5B  C14  C  CT     0  -0.036  72.2772  38.4228  15.6253
 O5B  S15  S  S      0   1.230  67.4934  34.5184  13.4491
 O5B  C16  C  CR6    0  -0.158  68.4317  33.6404  14.6662
 O5B  C17  C  CR16   0  -0.245  69.7982  33.8744  14.7865
 O5B  C18  C  CR16   0  -0.387  70.5201  33.2016  15.7576
 O5B  C19  C  CR16   0  -0.407  68.5028  32.0489  16.4588
 O5B  C20  C  CR16   0  -0.170  67.7841  32.7284  15.4907
 O5B  C21  C  CR6    0   0.543  69.8566  32.3021  16.5756
 O5B  F22  F  F      0  -0.270  70.5487  31.6494  17.5111
 O5B  O23  O  OS     0  -0.595  68.3460  34.7706  12.2905
 O5B  O24  O  OS     0  -0.686  66.2388  33.7986  13.2420
 O5B  C25  C  CT     0   1.056  72.4825  39.8831  15.1541
 O5B  C26  C  CT     0   1.014  73.4053  37.4626  15.1962
 O5B  F27  F  F      0  -0.366  72.3698  38.4876  16.9936
 O5B  F28  F  F      0  -0.273  73.4363  37.3008  13.8775
 O5B  F29  F  F      0  -0.352  74.6005  37.8905  15.5925
 O5B  F30  F  F      0  -0.323  73.1940  36.2736  15.7527
 O5B  F31  F  F      0  -0.250  71.4039  40.6025  15.4504
 O5B  F32  F  F      0  -0.327  72.6832  39.9601  13.8406
 O5B  F33  F  F      0  -0.325  73.5217  40.4477  15.7586
 O5B  C34  C  C      0   0.602  63.6936  36.2044  15.5436
 O5B  C35  C  CH1    0  -0.436  62.4713  37.0074  15.1474
 O5B  O36  O  O      0  -0.489  63.6445  35.3349  16.4046
 O5B  C37  C  CH2    0  -0.374  61.1767  36.2749  15.4841
 O5B  C38  C  CH2    0  -0.419  59.9611  37.1127  15.1051
 O5B  C39  C  CH1    0  -0.368  59.9703  38.4743  15.7942
 O5B  C40  C  CH2    0  -0.408  61.2734  39.2082  15.4891
 O5B  C41  C  CH2    0  -0.420  62.4995  38.3754  15.8470
 O5B  C42  C  C      0   0.418  58.7090  39.3175  15.4888
 O5B  O43  O  OC    -1  -0.752  58.8266  40.5584  15.5548
 O5B  O44  O  O      0  -0.509  57.6625  38.6917  15.2214
 O5B  H1   H  HCH2   0   0.301  65.8600  36.2772  12.4023
 O5B  H2   H  HCH2   0   0.283  66.8703  37.6907  12.6502
 O5B  H3   H  HCH2   0   0.209  65.4636  38.4682  14.4592
 O5B  H4   H  HCH2   0   0.300  64.2845  37.7699  13.3461
 O5B  H5   H  HCH1   0   0.297  65.9643  34.8691  15.6094
 O5B  H6   H  HCH2   0   0.289  66.4771  37.6777  16.6218
 O5B  H7   H  HCH2   0   0.228  65.9147  36.2653  17.5081
 O5B  H8   H  HCH2   0   0.213  68.1216  35.1422  17.0773
 O5B  H9   H  HCH2   0   0.291  68.3237  36.6404  17.9588
 O5B  H10  H  HCR6   0   0.279  70.4399  37.2950  17.2421
 O5B  H11  H  HCR6   0   0.275  71.0657  38.2814  13.0995
 O5B  H12  H  HCR6   0   0.307  68.9209  37.3672  12.5727
 O5B  H13  H  HCR6   0   0.289  70.3101  34.5668  14.1317
 O5B  H14  H  HCR6   0   0.282  71.5827  33.3701  15.8725
 O5B  H15  H  HCR6   0   0.267  68.0169  31.3326  17.1076
 O5B  H16  H  HCR6   0   0.273  66.7251  32.5365  15.3847
 O5B  H17  H  HCH1   0   0.212  62.4839  37.1849  14.0662
 O5B  H18  H  HCH2   0   0.222  61.1444  36.0619  16.5562
 O5B  H19  H  HCH2   0   0.256  61.1442  35.3109  14.9704
 O5B  H20  H  HCH2   0   0.237  59.9431  37.2560  14.0180
 O5B  H21  H  HCH2   0   0.148  59.0500  36.5710  15.3595
 O5B  H22  H  HCH1   0   0.237  59.9533  38.2866  16.8802
 O5B  H23  H  HCH2   0   0.236  61.3111  39.4596  14.4226
 O5B  H24  H  HCH2   0   0.208  61.3078  40.1536  16.0310
 O5B  H25  H  HCH2   0   0.212  62.5306  38.2143  16.9303
 O5B  H26  H  HCH2   0   0.261  63.4083  38.9254  15.5881

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
 O5B  O23  S15  double    1.460  0.020  1.460
 O5B  O24  S15  double    1.461  0.020  1.461
 O5B  C1   C2   single    1.519  0.020  1.519
 O5B  C1   C5   single    1.548  0.020  1.548
 O5B  S15  C5   single    1.849  0.020  1.849
 O5B  S15  C16  single    1.770  0.020  1.770
 O5B  F32  C25  single    1.331  0.020  1.331
 O5B  C13  C12  aromatic  1.382  0.020  1.382
 O5B  C13  C9   aromatic  1.394  0.020  1.394
 O5B  C12  C11  aromatic  1.392  0.020  1.392
 O5B  F31  C25  single    1.330  0.020  1.330
 O5B  C2   N3   single    1.446  0.020  1.446
 O5B  C5   C9   single    1.511  0.020  1.511
 O5B  C5   C4   single    1.560  0.020  1.560
 O5B  C17  C16  aromatic  1.392  0.020  1.392
 O5B  C17  C18  aromatic  1.384  0.020  1.384
 O5B  C16  C20  aromatic  1.390  0.020  1.390
 O5B  C25  F33  single    1.328  0.020  1.328
 O5B  C25  C14  single    1.548  0.020  1.548
 O5B  C9   C8   aromatic  1.396  0.020  1.396
 O5B  F28  C26  single    1.329  0.020  1.329
 O5B  C38  C37  single    1.524  0.020  1.524
 O5B  C38  C39  single    1.526  0.020  1.526
 O5B  C35  C37  single    1.525  0.020  1.525
 O5B  C35  C34  single    1.515  0.020  1.515
 O5B  C35  C41  single    1.537  0.020  1.537
 O5B  N3   C34  single    1.353  0.020  1.353
 O5B  N3   C4   single    1.451  0.020  1.451
 O5B  C11  C14  single    1.513  0.020  1.513
 O5B  C11  C10  aromatic  1.386  0.020  1.386
 O5B  C18  C21  aromatic  1.385  0.020  1.385
 O5B  O44  C42  deloc     1.248  0.020  1.248
 O5B  C34  O36  double    1.225  0.020  1.225
 O5B  O43  C42  deloc     1.248  0.020  1.248
 O5B  C20  C19  aromatic  1.384  0.020  1.384
 O5B  C4   C6   single    1.524  0.020  1.524
 O5B  C42  C39  single    1.548  0.020  1.548
 O5B  C40  C39  single    1.526  0.020  1.526
 O5B  C40  C41  single    1.525  0.020  1.525
 O5B  C14  C26  single    1.542  0.020  1.542
 O5B  C14  F27  single    1.373  0.020  1.373
 O5B  C26  F29  single    1.330  0.020  1.330
 O5B  C26  F30  single    1.330  0.020  1.330
 O5B  C8   C10  aromatic  1.389  0.020  1.389
 O5B  C8   C7   single    1.497  0.020  1.497
 O5B  C21  C19  aromatic  1.382  0.020  1.382
 O5B  C21  F22  single    1.334  0.020  1.334
 O5B  C6   C7   single    1.515  0.020  1.515
 O5B  C1   H1   single    0.970  0.020  1.090
 O5B  C1   H2   single    0.970  0.020  1.090
 O5B  C2   H3   single    0.970  0.020  1.090
 O5B  C2   H4   single    0.970  0.020  1.090
 O5B  C4   H5   single    0.970  0.020  1.090
 O5B  C6   H6   single    0.970  0.020  1.090
 O5B  C6   H7   single    0.970  0.020  1.090
 O5B  C7   H8   single    0.970  0.020  1.090
 O5B  C7   H9   single    0.970  0.020  1.090
 O5B  C10  H10  single    0.930  0.020  1.080
 O5B  C12  H11  single    0.930  0.020  1.080
 O5B  C13  H12  single    0.930  0.020  1.080
 O5B  C17  H13  single    0.930  0.020  1.080
 O5B  C18  H14  single    0.930  0.020  1.080
 O5B  C19  H15  single    0.930  0.020  1.080
 O5B  C20  H16  single    0.930  0.020  1.080
 O5B  C35  H17  single    0.970  0.020  1.090
 O5B  C37  H18  single    0.970  0.020  1.090
 O5B  C37  H19  single    0.970  0.020  1.090
 O5B  C38  H20  single    0.970  0.020  1.090
 O5B  C38  H21  single    0.970  0.020  1.090
 O5B  C39  H22  single    0.970  0.020  1.090
 O5B  C40  H23  single    0.970  0.020  1.090
 O5B  C40  H24  single    0.970  0.020  1.090
 O5B  C41  H25  single    0.970  0.020  1.090
 O5B  C41  H26  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
 O5B  H2   C1   H1   107.47  3.000
 O5B  H2   C1   C5   112.76  3.000
 O5B  H1   C1   C5   111.98  3.000
 O5B  H2   C1   C2   112.27  3.000
 O5B  H1   C1   C2   108.79  3.000
 O5B  C5   C1   C2   103.56  3.000
 O5B  H4   C2   H3   108.00  3.000
 O5B  H4   C2   N3   112.40  3.000
 O5B  H3   C2   N3   111.31  3.000
 O5B  H4   C2   C1   111.81  3.000
 O5B  H3   C2   C1   110.94  3.000
 O5B  N3   C2   C1   102.38  3.000
 O5B  C34  N3   C4   120.78  3.000
 O5B  C4   N3   C2   109.49  3.000
 O5B  C34  N3   C2   128.82  3.000
 O5B  H5   C4   C6   107.77  3.000
 O5B  H5   C4   C5   111.44  3.000
 O5B  C6   C4   C5   113.30  3.000
 O5B  H5   C4   N3   109.11  3.000
 O5B  C6   C4   N3   111.24  3.000
 O5B  C5   C4   N3   103.93  3.000
 O5B  S15  C5   C9   106.77  3.000
 O5B  C9   C5   C4   115.22  3.000
 O5B  S15  C5   C4   109.04  3.000
 O5B  C4   C5   C1   104.92  3.000
 O5B  C9   C5   C1   114.48  3.000
 O5B  S15  C5   C1   106.00  3.000
 O5B  H7   C6   H6   107.43  3.000
 O5B  H7   C6   C7   110.93  3.000
 O5B  H6   C6   C7   109.47  3.000
 O5B  H7   C6   C4   108.54  3.000
 O5B  H6   C6   C4   110.01  3.000
 O5B  C7   C6   C4   110.40  3.000
 O5B  H9   C7   H8   106.37  3.000
 O5B  H9   C7   C8   109.97  3.000
 O5B  H8   C7   C8   110.74  3.000
 O5B  H9   C7   C6   110.71  3.000
 O5B  H8   C7   C6   110.23  3.000
 O5B  C8   C7   C6   108.81  3.000
 O5B  C10  C8   C9   119.76  3.000
 O5B  C10  C8   C7   120.00  3.000
 O5B  C9   C8   C7   120.17  3.000
 O5B  C13  C9   C8   118.49  3.000
 O5B  C8   C9   C5   120.85  3.000
 O5B  C13  C9   C5   120.56  3.000
 O5B  H10  C10  C11  120.95  3.000
 O5B  H10  C10  C8   117.69  3.000
 O5B  C11  C10  C8   121.36  3.000
 O5B  C14  C11  C12  122.43  3.000
 O5B  C14  C11  C10  118.54  3.000
 O5B  C12  C11  C10  119.03  3.000
 O5B  H11  C12  C13  117.92  3.000
 O5B  H11  C12  C11  122.34  3.000
 O5B  C13  C12  C11  119.75  3.000
 O5B  H12  C13  C12  117.71  3.000
 O5B  H12  C13  C9   120.67  3.000
 O5B  C12  C13  C9   121.62  3.000
 O5B  F27  C14  C26  104.91  3.000
 O5B  F27  C14  C25  104.47  3.000
 O5B  C26  C14  C25  113.93  3.000
 O5B  F27  C14  C11  109.93  3.000
 O5B  C26  C14  C11  110.36  3.000
 O5B  C25  C14  C11  112.72  3.000
 O5B  O24  S15  O23  118.29  3.000
 O5B  O24  S15  C16  107.95  3.000
 O5B  O23  S15  C16  108.77  3.000
 O5B  C16  S15  C5   105.38  3.000
 O5B  O24  S15  C5   108.15  3.000
 O5B  O23  S15  C5   107.58  3.000
 O5B  C20  C16  C17  121.11  3.000
 O5B  C20  C16  S15  119.11  3.000
 O5B  C17  C16  S15  119.78  3.000
 O5B  H13  C17  C18  119.27  3.000
 O5B  H13  C17  C16  121.33  3.000
 O5B  C18  C17  C16  119.40  3.000
 O5B  H14  C18  C21  120.59  3.000
 O5B  H14  C18  C17  120.72  3.000
 O5B  C21  C18  C17  118.69  3.000
 O5B  H15  C19  C21  120.70  3.000
 O5B  H15  C19  C20  120.76  3.000
 O5B  C21  C19  C20  118.54  3.000
 O5B  H16  C20  C19  119.34  3.000
 O5B  H16  C20  C16  120.98  3.000
 O5B  C19  C20  C16  119.68  3.000
 O5B  F22  C21  C19  118.53  3.000
 O5B  F22  C21  C18  118.91  3.000
 O5B  C19  C21  C18  122.56  3.000
 O5B  F33  C25  F32  107.85  3.000
 O5B  F33  C25  F31  107.65  3.000
 O5B  F32  C25  F31  108.12  3.000
 O5B  F33  C25  C14  111.48  3.000
 O5B  F31  C25  C14  109.57  3.000
 O5B  F32  C25  C14  112.02  3.000
 O5B  F30  C26  F29  107.80  3.000
 O5B  F30  C26  F28  108.07  3.000
 O5B  F29  C26  F28  108.30  3.000
 O5B  F30  C26  C14  108.91  3.000
 O5B  F29  C26  C14  111.97  3.000
 O5B  F28  C26  C14  111.65  3.000
 O5B  O36  C34  C35  121.86  3.000
 O5B  O36  C34  N3   120.48  3.000
 O5B  C35  C34  N3   117.63  3.000
 O5B  H17  C35  C41  107.75  3.000
 O5B  H17  C35  C37  107.79  3.000
 O5B  C41  C35  C37  110.04  3.000
 O5B  H17  C35  C34  109.55  3.000
 O5B  C41  C35  C34  109.75  3.000
 O5B  C37  C35  C34  111.87  3.000
 O5B  H19  C37  H18  106.75  3.000
 O5B  H19  C37  C38  110.13  3.000
 O5B  H18  C37  C38  109.10  3.000
 O5B  H19  C37  C35  110.19  3.000
 O5B  H18  C37  C35  109.58  3.000
 O5B  C38  C37  C35  110.98  3.000
 O5B  H21  C38  H20  106.41  3.000
 O5B  H21  C38  C39  110.06  3.000
 O5B  H20  C38  C39  109.34  3.000
 O5B  H21  C38  C37  109.60  3.000
 O5B  H20  C38  C37  109.36  3.000
 O5B  C39  C38  C37  111.92  3.000
 O5B  H22  C39  C42  105.94  3.000
 O5B  H22  C39  C40  106.98  3.000
 O5B  C42  C39  C40  113.23  3.000
 O5B  H22  C39  C38  107.03  3.000
 O5B  C40  C39  C38  110.11  3.000
 O5B  C42  C39  C38  113.08  3.000
 O5B  H24  C40  H23  106.47  3.000
 O5B  H24  C40  C41  109.36  3.000
 O5B  H23  C40  C41  109.02  3.000
 O5B  H24  C40  C39  110.15  3.000
 O5B  H23  C40  C39  109.52  3.000
 O5B  C41  C40  C39  112.15  3.000
 O5B  H26  C41  H25  106.53  3.000
 O5B  H26  C41  C40  109.76  3.000
 O5B  H25  C41  C40  109.59  3.000
 O5B  H26  C41  C35  110.81  3.000
 O5B  H25  C41  C35  108.65  3.000
 O5B  C40  C41  C35  111.38  3.000
 O5B  O44  C42  O43  126.06  3.000
 O5B  O43  C42  C39  117.03  3.000
 O5B  O44  C42  C39  116.90  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
 O5B  CONST_01  C12  C13  C9   C8      0.00   0.0  0
 O5B  CONST_02  C12  C11  C10  C8      0.00   0.0  0
 O5B  CONST_03  C11  C12  C13  C9      0.00   0.0  0
 O5B  CONST_04  C11  C10  C8   C9      0.00   0.0  0
 O5B  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 O5B  CONST_06  C13  C9   C8   C10     0.00   0.0  0
 O5B  CONST_07  C21  C18  C17  C16     0.00   0.0  0
 O5B  CONST_08  C21  C19  C20  C16     0.00   0.0  0
 O5B  CONST_09  C19  C20  C16  C17     0.00   0.0  0
 O5B  CONST_10  C19  C21  C18  C17     0.00   0.0  0
 O5B  CONST_11  C20  C16  C17  C18     0.00   0.0  0
 O5B  CONST_12  C20  C19  C21  C18     0.00   0.0  0
 O5B  CONST_13  C14  C11  C10  C8    180.00   0.0  0
 O5B  CONST_14  C14  C11  C12  C13   180.00   0.0  0
 O5B  CONST_15  C18  C17  C16  S15   180.00   0.0  0
 O5B  CONST_16  C19  C20  C16  S15   180.00   0.0  0
 O5B  CONST_17  F22  C21  C18  C17   180.00   0.0  0
 O5B  CONST_18  F22  C21  C19  C20   180.00   0.0  0
 O5B  CONST_19  C35  C34  N3   C2      0.00   0.0  0
 O5B  CONST_20  C35  C34  N3   C4    180.00   0.0  0
 O5B  CONST_21  H12  C13  C9   C5      0.00   0.0  0
 O5B  CONST_22  H10  C10  C8   C7      0.00   0.0  0
 O5B  CONST_23  H11  C12  C13  C9    180.00   0.0  0
 O5B  CONST_24  H14  C18  C17  C16   180.00   0.0  0
 O5B  CONST_25  H15  C19  C20  C16   180.00   0.0  0
 O5B  CONST_26  H16  C20  C16  C17   180.00   0.0  0
 O5B  CONST_27  H13  C17  C16  C20   180.00   0.0  0
 O5B  CONST_28  O36  C34  N3   C2    180.00   0.0  0
 O5B  CONST_29  O36  C34  N3   C4      0.00   0.0  0
 O5B  Var_01    C4   N3   C2   C1     40.51  30.0  1
 O5B  Var_02    C5   C1   C2   N3    -36.09  30.0  1
 O5B  Var_03    C8   C7   C6   C4     63.07  30.0  1
 O5B  Var_04    C9   C8   C7   C6    -35.76  30.0  1
 O5B  Var_05    C39  C38  C37  C35   -57.32  30.0  1
 O5B  Var_06    C39  C40  C41  C35    55.37  30.0  1
 O5B  Var_07    C17  C16  S15  C5    -82.65  30.0  2
 O5B  Var_08    C25  C14  C11  C10  -126.67  30.0  2
 O5B  Var_09    F32  C25  C14  C11   -73.01  30.0  3
 O5B  Var_10    F28  C26  C14  C11    61.57  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
 O5B  chir_01  C4   C5   N3   C6   positiv
 O5B  chir_02  C5   C4   C9   C1   positiv
 O5B  chir_03  C35  C37  C34  C41  positiv
 O5B  chir_04  C39  C40  C42  C38  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
 O5B  plan-1  S15  0.020
 O5B  plan-1  C16  0.020
 O5B  plan-1  C17  0.020
 O5B  plan-1  C18  0.020
 O5B  plan-1  C19  0.020
 O5B  plan-1  C20  0.020
 O5B  plan-1  C21  0.020
 O5B  plan-1  F22  0.020
 O5B  plan-1  H13  0.020
 O5B  plan-1  H14  0.020
 O5B  plan-1  H15  0.020
 O5B  plan-1  H16  0.020
 O5B  plan-2  C5   0.020
 O5B  plan-2  C7   0.020
 O5B  plan-2  C8   0.020
 O5B  plan-2  C9   0.020
 O5B  plan-2  C10  0.020
 O5B  plan-2  C11  0.020
 O5B  plan-2  C12  0.020
 O5B  plan-2  C13  0.020
 O5B  plan-2  C14  0.020
 O5B  plan-2  H10  0.020
 O5B  plan-2  H11  0.020
 O5B  plan-2  H12  0.020
 O5B  plan-3  C2   0.020
 O5B  plan-3  N3   0.020
 O5B  plan-3  C4   0.020
 O5B  plan-3  C34  0.020
 O5B  plan-3  C35  0.020
 O5B  plan-3  O36  0.020
 O5B  plan-4  C39  0.020
 O5B  plan-4  C42  0.020
 O5B  plan-4  O43  0.020
 O5B  plan-4  O44  0.020

