# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 23:01:06 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2cc(sc2cc1OCCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(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
 QB7  QB7  '4-[6-(3-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid'  ligand  67  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QB7
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
 QB7  O7   O  O      0  -0.571  13.5757  10.0754  40.5620
 QB7  C23  C  C      0   0.437  14.0447   9.9607  41.7176
 QB7  O8   O  OC    -1  -0.605  15.2339   9.7726  42.0284
 QB7  C22  C  CH2    0  -0.583  13.0221  10.0382  42.8660
 QB7  C21  C  CH2    0  -0.555  11.6890  10.6230  42.4211
 QB7  C20  C  C      0   0.393  11.0635   9.8070  41.3165
 QB7  O6   O  O      0  -0.421  10.8590   8.6160  41.4614
 QB7  C19  C  CR5    0  -0.283  10.6354  10.4680  40.0723
 QB7  S1   S  S2     0   0.204  10.9308  12.1549  39.7571
 QB7  C24  C  CR15   0  -0.215  10.0796   9.8389  39.0028
 QB7  C25  C  CR56   0   0.249   9.9033  10.6947  37.8795
 QB7  C18  C  CR56   0  -0.226  10.3306  12.0004  38.1460
 QB7  C17  C  CR16   0  -0.378  10.3101  12.9864  37.1618
 QB7  C26  C  CR16   0  -0.457   9.4361  10.3669  36.5967
 QB7  C27  C  CR6    0   0.315   9.4358  11.3266  35.6097
 QB7  O9   O  O2     0  -0.467   9.0562  11.1155  34.3357
 QB7  C28  C  CH3    0  -0.443   8.6715   9.8078  33.9681
 QB7  C    C  CR6    0   0.308   9.8935  12.6457  35.8929
 QB7  O    O  O2     0  -0.484   9.8961  13.5170  34.8645
 QB7  C1   C  CH2    0  -0.204  11.0383  14.3548  34.6751
 QB7  C2   C  CH2    0  -0.464  11.6584  14.0766  33.3184
 QB7  C3   C  CH2    0  -0.204  12.1411  12.6514  33.1300
 QB7  O1   O  O2     0  -0.487  13.2555  12.3748  33.9875
 QB7  C4   C  CR6    0   0.144  13.1708  11.3922  34.9073
 QB7  C15  C  CR6    0   0.319  13.5738  11.6941  36.2398
 QB7  O5   O  O2     0  -0.459  13.9387  12.9685  36.4338
 QB7  C16  C  CH3    0  -0.445  14.3286  13.3615  37.7350
 QB7  C14  C  CR16   0  -0.443  13.5748  10.7266  37.2283
 QB7  C13  C  CR56   0  -0.230  13.1308   9.4476  36.9010
 QB7  C6   C  CR56   0   0.011  12.7142   9.1149  35.6061
 QB7  C5   C  CR6    0   0.494  12.7785  10.1054  34.6252
 QB7  F    F  F      0  -0.306  12.4255   9.7693  33.3757
 QB7  S    S  S2     0   0.252  12.9718   8.0988  37.9703
 QB7  C8   C  CR5    0  -0.271  12.3014   7.1234  36.6951
 QB7  C7   C  CR15   0  -0.240  12.2356   7.7784  35.5069
 QB7  C9   C  C      0   0.419  11.8303   5.7859  37.0699
 QB7  O2   O  O      0  -0.428  12.0587   5.3736  38.1935
 QB7  C10  C  CH2    0  -0.557  11.1345   4.9326  36.0413
 QB7  C11  C  CH2    0  -0.584   9.8057   4.3982  36.5590
 QB7  C12  C  C      0   0.434   8.8380   5.5162  36.9917
 QB7  O3   O  OC    -1  -0.604   7.6471   5.1988  37.1561
 QB7  O4   O  O      0  -0.583   9.3465   6.6480  37.1607
 QB7  H19  H  HCH2   0   0.236  12.8711   9.0318  43.2691
 QB7  H20  H  HCH2   0   0.236  13.4278  10.6286  43.6908
 QB7  H18  H  HCH2   0   0.238  11.8216  11.6666  42.1312
 QB7  H17  H  HCH2   0   0.261  10.9817  10.6256  43.2572
 QB7  H22  H  HCR5   0   0.259   9.8403   8.7849  38.9874
 QB7  H16  H  HCR6   0   0.283  10.6451  13.9929  37.3790
 QB7  H23  H  HCR6   0   0.277   9.1266   9.3480  36.4015
 QB7  H25  H  HCH3   0   0.259   8.4334   9.8421  32.9078
 QB7  H26  H  HCH3   0   0.229   9.4775   9.0856  34.1263
 QB7  H24  H  HCH3   0   0.229   7.7877   9.4725  34.5174
 QB7  H    H  HCH2   0   0.235  11.7728  14.1954  35.4669
 QB7  H1   H  HCH2   0   0.242  10.7151  15.3963  34.7325
 QB7  H2   H  HCH2   0   0.243  12.4813  14.7802  33.1670
 QB7  H3   H  HCH2   0   0.242  10.9295  14.2832  32.5298
 QB7  H5   H  HCH2   0   0.238  11.3183  11.9588  33.3059
 QB7  H4   H  HCH2   0   0.240  12.4727  12.5106  32.0993
 QB7  H15  H  HCH3   0   0.262  14.5622  14.4216  37.6788
 QB7  H14  H  HCH3   0   0.230  13.5249  13.2115  38.4605
 QB7  H13  H  HCH3   0   0.233  15.2158  12.8202  38.0730
 QB7  H12  H  HCR6   0   0.296  13.8636  10.9442  38.2473
 QB7  H6   H  HCR5   0   0.271  11.8351   7.3483  34.6005
 QB7  H7   H  HCH2   0   0.260  11.8063   4.1014  35.8024
 QB7  H8   H  HCH2   0   0.244  10.9793   5.4790  35.1121
 QB7  H9   H  HCH2   0   0.236   9.3370   3.7767  35.7919
 QB7  H10  H  HCH2   0   0.235   9.9752   3.7330  37.4116

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
 QB7  C3   C2   single    1.517  0.020  1.517
 QB7  C3   O1   single    1.433  0.020  1.433
 QB7  C2   C1   single    1.517  0.020  1.517
 QB7  F    C5   single    1.341  0.020  1.341
 QB7  C28  O9   single    1.412  0.020  1.412
 QB7  O1   C4   single    1.349  0.020  1.349
 QB7  O9   C27  single    1.346  0.020  1.346
 QB7  C1   O    single    1.429  0.020  1.429
 QB7  C5   C4   aromatic  1.375  0.020  1.375
 QB7  C5   C6   aromatic  1.395  0.020  1.395
 QB7  O    C    single    1.348  0.020  1.348
 QB7  C4   C15  aromatic  1.424  0.020  1.424
 QB7  C27  C    aromatic  1.425  0.020  1.425
 QB7  C27  C26  aromatic  1.377  0.020  1.377
 QB7  C7   C6   aromatic  1.423  0.020  1.423
 QB7  C7   C8   aromatic  1.358  0.020  1.358
 QB7  C6   C13  aromatic  1.400  0.020  1.400
 QB7  C    C17  aromatic  1.378  0.020  1.378
 QB7  O4   C12  deloc     1.252  0.020  1.252
 QB7  C10  C11  single    1.523  0.020  1.523
 QB7  C10  C9   single    1.507  0.020  1.507
 QB7  C15  O5   single    1.340  0.020  1.340
 QB7  C15  C14  aromatic  1.383  0.020  1.383
 QB7  O5   C16  single    1.414  0.020  1.414
 QB7  C11  C12  single    1.541  0.020  1.541
 QB7  C26  C25  aromatic  1.404  0.020  1.404
 QB7  C8   C9   single    1.467  0.020  1.467
 QB7  C8   S    aromatic  1.740  0.020  1.740
 QB7  C12  O3   deloc     1.243  0.020  1.243
 QB7  C13  C14  aromatic  1.393  0.020  1.393
 QB7  C13  S    aromatic  1.729  0.020  1.729
 QB7  C9   O2   double    1.218  0.020  1.218
 QB7  C17  C18  aromatic  1.393  0.020  1.393
 QB7  C25  C18  aromatic  1.399  0.020  1.399
 QB7  C25  C24  aromatic  1.423  0.020  1.423
 QB7  C18  S1   aromatic  1.726  0.020  1.726
 QB7  C24  C19  aromatic  1.360  0.020  1.360
 QB7  S1   C19  aromatic  1.741  0.020  1.741
 QB7  C19  C20  single    1.473  0.020  1.473
 QB7  O7   C23  deloc     1.252  0.020  1.252
 QB7  C20  O6   double    1.217  0.020  1.217
 QB7  C20  C21  single    1.509  0.020  1.509
 QB7  C23  O8   deloc     1.243  0.020  1.243
 QB7  C23  C22  single    1.540  0.020  1.540
 QB7  C21  C22  single    1.522  0.020  1.522
 QB7  C22  H19  single    0.970  0.020  1.090
 QB7  C22  H20  single    0.970  0.020  1.090
 QB7  C21  H18  single    0.970  0.020  1.090
 QB7  C21  H17  single    0.970  0.020  1.090
 QB7  C24  H22  single    0.930  0.020  1.080
 QB7  C17  H16  single    0.930  0.020  1.080
 QB7  C26  H23  single    0.930  0.020  1.080
 QB7  C28  H25  single    0.970  0.020  1.090
 QB7  C28  H26  single    0.970  0.020  1.090
 QB7  C28  H24  single    0.970  0.020  1.090
 QB7  C1   H    single    0.970  0.020  1.090
 QB7  C1   H1   single    0.970  0.020  1.090
 QB7  C2   H2   single    0.970  0.020  1.090
 QB7  C2   H3   single    0.970  0.020  1.090
 QB7  C3   H5   single    0.970  0.020  1.090
 QB7  C3   H4   single    0.970  0.020  1.090
 QB7  C16  H15  single    0.970  0.020  1.090
 QB7  C16  H14  single    0.970  0.020  1.090
 QB7  C16  H13  single    0.970  0.020  1.090
 QB7  C14  H12  single    0.930  0.020  1.080
 QB7  C7   H6   single    0.930  0.020  1.080
 QB7  C10  H7   single    0.970  0.020  1.090
 QB7  C10  H8   single    0.970  0.020  1.090
 QB7  C11  H9   single    0.970  0.020  1.090
 QB7  C11  H10  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
 QB7  C22  C23  O8   117.15  3.000
 QB7  C22  C23  O7   115.78  3.000
 QB7  O8   C23  O7   127.06  3.000
 QB7  H20  C22  H19  105.67  3.000
 QB7  H20  C22  C21  109.77  3.000
 QB7  H19  C22  C21  109.88  3.000
 QB7  H20  C22  C23  110.10  3.000
 QB7  H19  C22  C23  108.66  3.000
 QB7  C21  C22  C23  112.52  3.000
 QB7  H17  C21  H18  106.21  3.000
 QB7  H17  C21  C20  107.00  3.000
 QB7  H18  C21  C20  111.90  3.000
 QB7  H17  C21  C22  110.08  3.000
 QB7  H18  C21  C22  109.79  3.000
 QB7  C20  C21  C22  111.66  3.000
 QB7  C19  C20  O6   119.41  3.000
 QB7  O6   C20  C21  120.78  3.000
 QB7  C19  C20  C21  119.75  3.000
 QB7  C24  C19  S1   112.04  3.000
 QB7  S1   C19  C20  122.58  3.000
 QB7  C24  C19  C20  125.15  3.000
 QB7  C18  S1   C19   91.33  3.000
 QB7  H22  C24  C25  123.21  3.000
 QB7  H22  C24  C19  123.57  3.000
 QB7  C25  C24  C19  113.16  3.000
 QB7  C26  C25  C18  119.57  3.000
 QB7  C18  C25  C24  111.89  3.000
 QB7  C26  C25  C24  128.46  3.000
 QB7  C17  C18  C25  121.41  3.000
 QB7  C25  C18  S1   111.56  3.000
 QB7  C17  C18  S1   126.94  3.000
 QB7  H16  C17  C    120.53  3.000
 QB7  H16  C17  C18  120.77  3.000
 QB7  C    C17  C18  118.67  3.000
 QB7  H23  C26  C27  121.79  3.000
 QB7  H23  C26  C25  118.66  3.000
 QB7  C27  C26  C25  119.49  3.000
 QB7  C    C27  O9   115.09  3.000
 QB7  C    C27  C26  120.19  3.000
 QB7  O9   C27  C26  124.70  3.000
 QB7  C28  O9   C27  117.94  3.000
 QB7  H24  C28  H26  108.70  3.000
 QB7  H24  C28  H25  108.82  3.000
 QB7  H26  C28  H25  108.86  3.000
 QB7  H24  C28  O9   111.93  3.000
 QB7  H26  C28  O9   111.91  3.000
 QB7  H25  C28  O9   106.52  3.000
 QB7  O    C    C27  116.58  3.000
 QB7  C27  C    C17  120.60  3.000
 QB7  O    C    C17  122.82  3.000
 QB7  C1   O    C    118.79  3.000
 QB7  H1   C1   H    107.47  3.000
 QB7  H1   C1   C2   110.05  3.000
 QB7  H    C1   C2   110.29  3.000
 QB7  H1   C1   O    108.39  3.000
 QB7  H    C1   O    110.85  3.000
 QB7  C2   C1   O    109.73  3.000
 QB7  H3   C2   H2   106.28  3.000
 QB7  H3   C2   C3   107.47  3.000
 QB7  H2   C2   C3   110.37  3.000
 QB7  H3   C2   C1   109.74  3.000
 QB7  H2   C2   C1   108.26  3.000
 QB7  C3   C2   C1   114.42  3.000
 QB7  H4   C3   H5   107.44  3.000
 QB7  H4   C3   O1   107.68  3.000
 QB7  H5   C3   O1   111.59  3.000
 QB7  H4   C3   C2   109.58  3.000
 QB7  H5   C3   C2   109.69  3.000
 QB7  O1   C3   C2   110.77  3.000
 QB7  C4   O1   C3   119.99  3.000
 QB7  C5   C4   C15  118.11  3.000
 QB7  C15  C4   O1   117.76  3.000
 QB7  C5   C4   O1   124.06  3.000
 QB7  C14  C15  O5   124.17  3.000
 QB7  C14  C15  C4   121.36  3.000
 QB7  O5   C15  C4   114.47  3.000
 QB7  C16  O5   C15  118.21  3.000
 QB7  H13  C16  H14  108.89  3.000
 QB7  H13  C16  H15  108.94  3.000
 QB7  H14  C16  H15  109.04  3.000
 QB7  H13  C16  O5   111.76  3.000
 QB7  H14  C16  O5   111.71  3.000
 QB7  H15  C16  O5   106.42  3.000
 QB7  H12  C14  C13  119.43  3.000
 QB7  H12  C14  C15  122.21  3.000
 QB7  C13  C14  C15  118.30  3.000
 QB7  S    C13  C6   111.05  3.000
 QB7  S    C13  C14  126.91  3.000
 QB7  C6   C13  C14  122.02  3.000
 QB7  C7   C6   C5   129.28  3.000
 QB7  C7   C6   C13  112.81  3.000
 QB7  C5   C6   C13  117.88  3.000
 QB7  F    C5   C6   117.70  3.000
 QB7  C6   C5   C4   122.24  3.000
 QB7  F    C5   C4   120.06  3.000
 QB7  C8   S    C13   91.12  3.000
 QB7  C9   C8   C7   130.37  3.000
 QB7  C9   C8   S    116.60  3.000
 QB7  C7   C8   S    112.92  3.000
 QB7  H6   C7   C8   124.05  3.000
 QB7  H6   C7   C6   123.86  3.000
 QB7  C8   C7   C6   112.06  3.000
 QB7  C10  C9   O2   121.63  3.000
 QB7  O2   C9   C8   118.95  3.000
 QB7  C10  C9   C8   119.36  3.000
 QB7  H8   C10  H7   106.38  3.000
 QB7  H8   C10  C11  109.98  3.000
 QB7  H7   C10  C11  110.07  3.000
 QB7  H8   C10  C9   111.35  3.000
 QB7  H7   C10  C9   107.19  3.000
 QB7  C11  C10  C9   111.69  3.000
 QB7  H10  C11  H9   105.52  3.000
 QB7  H10  C11  C12  108.63  3.000
 QB7  H9   C11  C12  109.91  3.000
 QB7  H10  C11  C10  110.05  3.000
 QB7  H9   C11  C10  109.58  3.000
 QB7  C12  C11  C10  112.89  3.000
 QB7  O4   C12  O3   127.00  3.000
 QB7  O3   C12  C11  116.97  3.000
 QB7  O4   C12  C11  116.02  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
 QB7  CONST_01  C26  C25  C24  C19   180.00   0.0  0
 QB7  CONST_02  C18  C25  C24  C19     0.00   0.0  0
 QB7  CONST_03  C17  C18  S1   C19   180.00   0.0  0
 QB7  CONST_04  C25  C18  S1   C19     0.00   0.0  0
 QB7  CONST_05  C    C17  C18  S1    180.00   0.0  0
 QB7  CONST_06  C26  C25  C18  S1    180.00   0.0  0
 QB7  CONST_07  C24  C25  C18  S1      0.00   0.0  0
 QB7  CONST_08  C25  C24  C19  S1      0.00   0.0  0
 QB7  CONST_09  C27  C26  C25  C24   180.00   0.0  0
 QB7  CONST_10  C17  C18  C25  C24   180.00   0.0  0
 QB7  CONST_11  C18  S1   C19  C24     0.00   0.0  0
 QB7  CONST_12  C    C27  C26  C25     0.00   0.0  0
 QB7  CONST_13  C    C17  C18  C25     0.00   0.0  0
 QB7  CONST_14  C27  C    C17  C18     0.00   0.0  0
 QB7  CONST_15  C27  C26  C25  C18     0.00   0.0  0
 QB7  CONST_16  C26  C27  C    C17     0.00   0.0  0
 QB7  CONST_17  C26  C25  C18  C17     0.00   0.0  0
 QB7  CONST_18  C7   C6   C5   C4    180.00   0.0  0
 QB7  CONST_19  C13  C6   C5   C4      0.00   0.0  0
 QB7  CONST_20  C13  C14  C15  C4      0.00   0.0  0
 QB7  CONST_21  C6   C5   C4   C15     0.00   0.0  0
 QB7  CONST_22  C6   C13  C14  C15     0.00   0.0  0
 QB7  CONST_23  S    C13  C14  C15   180.00   0.0  0
 QB7  CONST_24  C5   C4   C15  C14     0.00   0.0  0
 QB7  CONST_25  C5   C6   C13  C14     0.00   0.0  0
 QB7  CONST_26  C7   C6   C13  C14   180.00   0.0  0
 QB7  CONST_27  C8   S    C13  C14   180.00   0.0  0
 QB7  CONST_28  C8   C7   C6   C13     0.00   0.0  0
 QB7  CONST_29  C7   C8   S    C13     0.00   0.0  0
 QB7  CONST_30  S    C8   C7   C6      0.00   0.0  0
 QB7  CONST_31  C8   S    C13  C6      0.00   0.0  0
 QB7  CONST_32  C8   C7   C6   C5    180.00   0.0  0
 QB7  CONST_33  S    C13  C6   C5    180.00   0.0  0
 QB7  CONST_34  C7   C6   C13  S       0.00   0.0  0
 QB7  CONST_35  C25  C24  C19  C20   180.00   0.0  0
 QB7  CONST_36  C18  S1   C19  C20   180.00   0.0  0
 QB7  CONST_37  O9   C27  C26  C25   180.00   0.0  0
 QB7  CONST_38  O    C    C17  C18   180.00   0.0  0
 QB7  CONST_39  O9   C27  C    C17   180.00   0.0  0
 QB7  CONST_40  O    C    C27  C26   180.00   0.0  0
 QB7  CONST_41  C6   C5   C4   O1    180.00   0.0  0
 QB7  CONST_42  C14  C15  C4   O1    180.00   0.0  0
 QB7  CONST_43  F    C5   C4   C15   180.00   0.0  0
 QB7  CONST_44  C5   C4   C15  O5    180.00   0.0  0
 QB7  CONST_45  C13  C14  C15  O5    180.00   0.0  0
 QB7  CONST_46  F    C5   C6   C13   180.00   0.0  0
 QB7  CONST_47  C9   C8   S    C13   180.00   0.0  0
 QB7  CONST_48  C9   C8   C7   C6    180.00   0.0  0
 QB7  CONST_49  C7   C6   C5   F       0.00   0.0  0
 QB7  CONST_50  H16  C17  C18  S1      0.00   0.0  0
 QB7  CONST_51  H22  C24  C19  S1    180.00   0.0  0
 QB7  CONST_52  H23  C26  C25  C24     0.00   0.0  0
 QB7  CONST_53  H12  C14  C15  C4    180.00   0.0  0
 QB7  CONST_54  H6   C7   C6   C13   180.00   0.0  0
 QB7  Var_01    C24  C19  C20  C21   178.99  30.0  2
 QB7  Var_02    C    C27  O9   C28   176.11  30.0  2
 QB7  Var_03    C5   C4   O1   C3     51.76  30.0  2
 QB7  Var_04    C14  C15  O5   C16    -1.15  30.0  3
 QB7  Var_05    C10  C9   C8   S     174.94  30.0  2
 QB7  Var_06    C19  C20  C21  C22  -127.47  30.0  1
 QB7  Var_07    C2   C1   O    C     119.15  30.0  2
 QB7  Var_08    C11  C10  C9   C8   -128.66  30.0  2
 QB7  Var_09    H25  C28  O9   C27  -178.37  30.0  3
 QB7  Var_10    H5   C3   O1   C4     -2.69  30.0  1
 QB7  Var_11    H15  C16  O5   C15  -178.89  30.0  3
 QB7  Var_12    C21  C22  C23  O7    -16.05  30.0  3
 QB7  Var_13    C20  C21  C22  C23    59.22  30.0  2
 QB7  Var_14    C3   C2   C1   O     -60.68  30.0  1
 QB7  Var_15    O1   C3   C2   C1    -67.31  30.0  1
 QB7  Var_16    C12  C11  C10  C9     57.78  30.0  3
 QB7  Var_17    O4   C12  C11  C10   -15.90  30.0  3

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
 QB7  plan-1  C20  0.020
 QB7  plan-1  C19  0.020
 QB7  plan-1  S1   0.020
 QB7  plan-1  C24  0.020
 QB7  plan-1  C25  0.020
 QB7  plan-1  C18  0.020
 QB7  plan-1  C17  0.020
 QB7  plan-1  C26  0.020
 QB7  plan-1  C27  0.020
 QB7  plan-1  O9   0.020
 QB7  plan-1  C    0.020
 QB7  plan-1  O    0.020
 QB7  plan-1  H22  0.020
 QB7  plan-1  H16  0.020
 QB7  plan-1  H23  0.020
 QB7  plan-2  O1   0.020
 QB7  plan-2  C4   0.020
 QB7  plan-2  C15  0.020
 QB7  plan-2  O5   0.020
 QB7  plan-2  C14  0.020
 QB7  plan-2  C13  0.020
 QB7  plan-2  C6   0.020
 QB7  plan-2  C5   0.020
 QB7  plan-2  F    0.020
 QB7  plan-2  S    0.020
 QB7  plan-2  C8   0.020
 QB7  plan-2  C7   0.020
 QB7  plan-2  C9   0.020
 QB7  plan-2  H12  0.020
 QB7  plan-2  H6   0.020
 QB7  plan-3  C21  0.020
 QB7  plan-3  C20  0.020
 QB7  plan-3  O6   0.020
 QB7  plan-3  C19  0.020
 QB7  plan-4  C8   0.020
 QB7  plan-4  C9   0.020
 QB7  plan-4  O2   0.020
 QB7  plan-4  C10  0.020
 QB7  plan-5  O7   0.020
 QB7  plan-5  C23  0.020
 QB7  plan-5  O8   0.020
 QB7  plan-5  C22  0.020
 QB7  plan-6  C11  0.020
 QB7  plan-6  C12  0.020
 QB7  plan-6  O3   0.020
 QB7  plan-6  O4   0.020

