# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:32:53 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)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
 QBA  QBA  '4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)'  ligand  69  41  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QBA
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
 QBA  O8   O  O     0  -0.440  14.3629   9.0444  40.5734
 QBA  C28  C  C     0   0.563  13.9851   8.7829  41.6894
 QBA  O9   O  OH1   0  -0.593  14.4658   7.7706  42.4003
 QBA  C27  C  CH2   0  -0.583  12.9540   9.5719  42.4499
 QBA  C26  C  CH2   0  -0.588  12.1880  10.5170  41.5479
 QBA  C25  C  C     0   0.382  11.3849   9.7947  40.4918
 QBA  O7   O  O     0  -0.397  11.1188   8.6140  40.5894
 QBA  C23  C  CR5   0  -0.289  10.9240  10.5670  39.3336
 QBA  C24  C  CR15  0  -0.194  10.2486  10.0604  38.2654
 QBA  C20  C  CR56  0   0.251  10.0239  11.0212  37.2424
 QBA  C19  C  CR16  0  -0.444   9.3999  10.8506  35.9969
 QBA  C17  C  CR6   0   0.314   9.3588  11.9007  35.1087
 QBA  O6   O  O2    0  -0.467   8.8347  11.8379  33.8712
 QBA  C18  C  CH3   0  -0.440   8.3332  10.5933  33.4294
 QBA  S1   S  S2    0   0.221  11.2897  12.2592  39.1367
 QBA  C21  C  CR56  0  -0.223  10.5587  12.2717  37.5747
 QBA  C22  C  CR16  0  -0.367  10.5071  13.3476  36.6921
 QBA  C16  C  CR6   0   0.318   9.9372  13.1576  35.4522
 QBA  O5   O  O2    0  -0.489   9.8789  14.1192  34.5072
 QBA  C15  C  CH2   0  -0.203  11.0232  14.9455  34.2850
 QBA  C14  C  CH2   0  -0.470  11.8652  14.4369  33.1243
 QBA  C13  C  CH2   0  -0.211  12.2987  12.9920  33.2577
 QBA  O4   O  O2    0  -0.467  13.0478  12.8416  34.4559
 QBA  C    C  CR6   0   0.340  13.0363  11.6727  35.1111
 QBA  C5   C  CR16  0  -0.402  12.4758  10.5071  34.6351
 QBA  C4   C  CR56  0  -0.218  12.4785   9.3833  35.4615
 QBA  S    S  S2    0   0.211  11.7247   7.8657  35.1280
 QBA  C6   C  CR5   0  -0.298  12.2097   7.2431  36.6841
 QBA  C8   C  C     0   0.380  11.8575   5.8944  37.1372
 QBA  C9   C  CH2   0  -0.592  11.0029   5.0488  36.2251
 QBA  C10  C  CH2   0  -0.583  10.5774   3.7433  36.8631
 QBA  C11  C  C     0   0.552   9.6952   3.9578  38.0627
 QBA  O2   O  O     0  -0.443   9.0772   4.9684  38.2867
 QBA  O1   O  OH1   0  -0.596   9.6365   2.8816  38.8398
 QBA  O    O  O     0  -0.403  12.2531   5.4787  38.2080
 QBA  C7   C  CR15  0  -0.200  12.9091   8.1622  37.4068
 QBA  C3   C  CR56  0   0.235  13.0696   9.3996  36.7284
 QBA  C2   C  CR16  0  -0.448  13.6793  10.5812  37.1868
 QBA  C1   C  CR6   0   0.325  13.6544  11.7050  36.3991
 QBA  O3   O  O2    0  -0.462  14.1665  12.8991  36.7425
 QBA  C12  C  CH3   0  -0.439  14.8811  12.9896  37.9576
 QBA  H7   H  HOH1  0   0.480  15.1462   7.3033  41.8927
 QBA  H26  H  HCH2  0   0.283  12.2870   8.8926  42.9818
 QBA  H25  H  HCH2  0   0.305  13.4759  10.1460  43.2213
 QBA  H23  H  HCH2  0   0.269  12.8686  11.2339  41.0841
 QBA  H24  H  HCH2  0   0.305  11.4899  11.1123  42.1458
 QBA  H22  H  HCR5  0   0.270   9.9513   9.0229  38.1974
 QBA  H20  H  HCR6  0   0.281   9.0001   9.8787  35.7401
 QBA  H19  H  HCH3  0   0.264   8.0027  10.7382  32.4041
 QBA  H17  H  HCH3  0   0.221   9.1016   9.8148  33.4458
 QBA  H18  H  HCH3  0   0.232   7.4836  10.2585  34.0302
 QBA  H21  H  HCR6  0   0.284  10.9293  14.3033  36.9716
 QBA  H15  H  HCH2  0   0.236  11.6312  15.0295  35.1860
 QBA  H16  H  HCH2  0   0.253  10.6473  15.9426  34.0556
 QBA  H13  H  HCH2  0   0.248  12.7335  15.0944  33.0316
 QBA  H14  H  HCH2  0   0.250  11.3076  14.5217  32.1886
 QBA  H12  H  HCH2  0   0.233  11.4149  12.3512  33.2606
 QBA  H11  H  HCH2  0   0.252  12.9094  12.6953  32.3996
 QBA  H1   H  HCR6  0   0.289  12.0282  10.4559  33.6528
 QBA  H3   H  HCH2  0   0.299  11.5751   4.8403  35.3153
 QBA  H4   H  HCH2  0   0.279  10.1320   5.6239  35.9000
 QBA  H5   H  HCH2  0   0.304  10.0069   3.1560  36.1374
 QBA  H6   H  HCH2  0   0.279  11.4375   3.1319  37.1377
 QBA  H27  H  HOH1  0   0.478   9.0286   3.0404  39.5774
 QBA  H2   H  HCR5  0   0.274  13.2763   7.9688  38.4047
 QBA  H    H  HCR6  0   0.277  14.1232  10.5905  38.1729
 QBA  H9   H  HCH3  0   0.260  15.2391  14.0136  38.0303
 QBA  H8   H  HCH3  0   0.223  14.2465  12.7772  38.8214
 QBA  H10  H  HCH3  0   0.228  15.7397  12.3124  37.9751

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
 QBA  C13  C14  single    1.514  0.020  1.514
 QBA  C13  O4   single    1.421  0.020  1.421
 QBA  C14  C15  single    1.521  0.020  1.521
 QBA  O4   C    single    1.340  0.020  1.340
 QBA  C18  O6   single    1.413  0.020  1.413
 QBA  C5   C    aromatic  1.378  0.020  1.378
 QBA  C5   C4   aromatic  1.395  0.020  1.395
 QBA  O6   C17  single    1.345  0.020  1.345
 QBA  C    C1   aromatic  1.429  0.020  1.429
 QBA  C15  O5   single    1.429  0.020  1.429
 QBA  S    C4   aromatic  1.727  0.020  1.727
 QBA  S    C6   aromatic  1.745  0.020  1.745
 QBA  O5   C16  single    1.350  0.020  1.350
 QBA  C4   C3   aromatic  1.398  0.020  1.398
 QBA  C17  C16  aromatic  1.426  0.020  1.426
 QBA  C17  C19  aromatic  1.376  0.020  1.376
 QBA  C9   C10  single    1.514  0.020  1.514
 QBA  C9   C8   single    1.509  0.020  1.509
 QBA  O2   C11  double    1.206  0.020  1.206
 QBA  C1   O3   single    1.344  0.020  1.344
 QBA  C1   C2   aromatic  1.373  0.020  1.373
 QBA  C16  C22  aromatic  1.378  0.020  1.378
 QBA  C10  C11  single    1.504  0.020  1.504
 QBA  O3   C12  single    1.413  0.020  1.413
 QBA  C3   C2   aromatic  1.406  0.020  1.406
 QBA  C3   C7   aromatic  1.420  0.020  1.420
 QBA  C6   C8   single    1.466  0.020  1.466
 QBA  C6   C7   aromatic  1.362  0.020  1.362
 QBA  C19  C20  aromatic  1.404  0.020  1.404
 QBA  C11  O1   single    1.329  0.020  1.329
 QBA  C8   O    double    1.215  0.020  1.215
 QBA  C22  C21  aromatic  1.393  0.020  1.393
 QBA  C20  C21  aromatic  1.400  0.020  1.400
 QBA  C20  C24  aromatic  1.421  0.020  1.421
 QBA  C21  S1   aromatic  1.725  0.020  1.725
 QBA  C24  C23  aromatic  1.362  0.020  1.362
 QBA  S1   C23  aromatic  1.742  0.020  1.742
 QBA  C23  C25  single    1.466  0.020  1.466
 QBA  O8   C28  double    1.207  0.020  1.207
 QBA  C25  O7   double    1.214  0.020  1.214
 QBA  C25  C26  single    1.511  0.020  1.511
 QBA  C28  O9   single    1.327  0.020  1.327
 QBA  C28  C27  single    1.505  0.020  1.505
 QBA  C26  C27  single    1.515  0.020  1.515
 QBA  O9   H7   single    0.850  0.020  0.980
 QBA  C27  H26  single    0.970  0.020  1.090
 QBA  C27  H25  single    0.970  0.020  1.090
 QBA  C26  H23  single    0.970  0.020  1.090
 QBA  C26  H24  single    0.970  0.020  1.090
 QBA  C24  H22  single    0.930  0.020  1.080
 QBA  C19  H20  single    0.930  0.020  1.080
 QBA  C18  H19  single    0.970  0.020  1.090
 QBA  C18  H17  single    0.970  0.020  1.090
 QBA  C18  H18  single    0.970  0.020  1.090
 QBA  C22  H21  single    0.930  0.020  1.080
 QBA  C15  H15  single    0.970  0.020  1.090
 QBA  C15  H16  single    0.970  0.020  1.090
 QBA  C14  H13  single    0.970  0.020  1.090
 QBA  C14  H14  single    0.970  0.020  1.090
 QBA  C13  H12  single    0.970  0.020  1.090
 QBA  C13  H11  single    0.970  0.020  1.090
 QBA  C5   H1   single    0.930  0.020  1.080
 QBA  C9   H3   single    0.970  0.020  1.090
 QBA  C9   H4   single    0.970  0.020  1.090
 QBA  C10  H5   single    0.970  0.020  1.090
 QBA  C10  H6   single    0.970  0.020  1.090
 QBA  O1   H27  single    0.850  0.020  0.980
 QBA  C7   H2   single    0.930  0.020  1.080
 QBA  C2   H    single    0.930  0.020  1.080
 QBA  C12  H9   single    0.970  0.020  1.090
 QBA  C12  H8   single    0.970  0.020  1.090
 QBA  C12  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
 QBA  C27  C28  O9   112.18  3.000
 QBA  C27  C28  O8   124.63  3.000
 QBA  O9   C28  O8   123.18  3.000
 QBA  H7   O9   C28  109.97  3.000
 QBA  H25  C27  H26  105.95  3.000
 QBA  H25  C27  C26  109.50  3.000
 QBA  H26  C27  C26  111.70  3.000
 QBA  H25  C27  C28  107.73  3.000
 QBA  H26  C27  C28  109.82  3.000
 QBA  C26  C27  C28  111.89  3.000
 QBA  H24  C26  H23  105.80  3.000
 QBA  H24  C26  C25  107.62  3.000
 QBA  H23  C26  C25  110.39  3.000
 QBA  H24  C26  C27  109.66  3.000
 QBA  H23  C26  C27  110.33  3.000
 QBA  C25  C26  C27  112.76  3.000
 QBA  C23  C25  O7   120.44  3.000
 QBA  O7   C25  C26  121.69  3.000
 QBA  C23  C25  C26  117.87  3.000
 QBA  S1   C23  C24  112.13  3.000
 QBA  S1   C23  C25  122.33  3.000
 QBA  C24  C23  C25  125.42  3.000
 QBA  H22  C24  C20  124.05  3.000
 QBA  H22  C24  C23  122.86  3.000
 QBA  C20  C24  C23  113.05  3.000
 QBA  C21  C20  C19  119.28  3.000
 QBA  C21  C20  C24  111.88  3.000
 QBA  C19  C20  C24  128.82  3.000
 QBA  H20  C19  C17  121.43  3.000
 QBA  H20  C19  C20  118.96  3.000
 QBA  C17  C19  C20  119.56  3.000
 QBA  C16  C17  O6   114.89  3.000
 QBA  C16  C17  C19  120.34  3.000
 QBA  O6   C17  C19  124.73  3.000
 QBA  C18  O6   C17  117.84  3.000
 QBA  H18  C18  H17  108.65  3.000
 QBA  H18  C18  H19  108.84  3.000
 QBA  H17  C18  H19  108.82  3.000
 QBA  H18  C18  O6   111.95  3.000
 QBA  H17  C18  O6   111.90  3.000
 QBA  H19  C18  O6   106.59  3.000
 QBA  C21  S1   C23   91.17  3.000
 QBA  C22  C21  S1   126.53  3.000
 QBA  S1   C21  C20  111.74  3.000
 QBA  C22  C21  C20  121.70  3.000
 QBA  H21  C22  C16  121.06  3.000
 QBA  H21  C22  C21  120.30  3.000
 QBA  C16  C22  C21  118.63  3.000
 QBA  O5   C16  C22  123.35  3.000
 QBA  C22  C16  C17  120.42  3.000
 QBA  O5   C16  C17  116.23  3.000
 QBA  C15  O5   C16  119.11  3.000
 QBA  H16  C15  H15  107.20  3.000
 QBA  H16  C15  C14  109.64  3.000
 QBA  H15  C15  C14  110.34  3.000
 QBA  H16  C15  O5   106.59  3.000
 QBA  H15  C15  O5   111.26  3.000
 QBA  C14  C15  O5   111.63  3.000
 QBA  H14  C14  H13  106.62  3.000
 QBA  H14  C14  C13  107.19  3.000
 QBA  H13  C14  C13  110.73  3.000
 QBA  H14  C14  C15  110.18  3.000
 QBA  H13  C14  C15  107.65  3.000
 QBA  C13  C14  C15  114.22  3.000
 QBA  H11  C13  H12  107.14  3.000
 QBA  H11  C13  O4   109.78  3.000
 QBA  H12  C13  O4   111.25  3.000
 QBA  H11  C13  C14  110.45  3.000
 QBA  H12  C13  C14  109.18  3.000
 QBA  O4   C13  C14  109.03  3.000
 QBA  C    O4   C13  120.00  3.000
 QBA  C1   C    C5   120.43  3.000
 QBA  C1   C    O4   114.66  3.000
 QBA  C5   C    O4   124.91  3.000
 QBA  H1   C5   C4   120.07  3.000
 QBA  H1   C5   C    121.50  3.000
 QBA  C4   C5   C    118.42  3.000
 QBA  C3   C4   S    111.70  3.000
 QBA  C3   C4   C5   121.89  3.000
 QBA  S    C4   C5   126.35  3.000
 QBA  C6   S    C4    91.14  3.000
 QBA  C7   C6   C8   125.46  3.000
 QBA  C7   C6   S    112.03  3.000
 QBA  C8   C6   S    122.49  3.000
 QBA  O    C8   C9   121.69  3.000
 QBA  O    C8   C6   120.60  3.000
 QBA  C9   C8   C6   117.70  3.000
 QBA  H4   C9   H3   105.63  3.000
 QBA  H4   C9   C10  110.80  3.000
 QBA  H3   C9   C10  109.45  3.000
 QBA  H4   C9   C8   109.64  3.000
 QBA  H3   C9   C8   108.24  3.000
 QBA  C10  C9   C8   112.81  3.000
 QBA  H6   C10  H5   106.10  3.000
 QBA  H6   C10  C11  109.98  3.000
 QBA  H5   C10  C11  107.44  3.000
 QBA  H6   C10  C9   111.58  3.000
 QBA  H5   C10  C9   109.26  3.000
 QBA  C11  C10  C9   112.21  3.000
 QBA  O1   C11  O2   123.20  3.000
 QBA  O1   C11  C10  112.14  3.000
 QBA  O2   C11  C10  124.63  3.000
 QBA  H27  O1   C11  109.89  3.000
 QBA  H2   C7   C3   123.95  3.000
 QBA  H2   C7   C6   122.92  3.000
 QBA  C3   C7   C6   113.10  3.000
 QBA  C2   C3   C7   128.70  3.000
 QBA  C7   C3   C4   112.02  3.000
 QBA  C2   C3   C4   119.24  3.000
 QBA  H    C2   C1   121.58  3.000
 QBA  H    C2   C3   118.84  3.000
 QBA  C1   C2   C3   119.53  3.000
 QBA  O3   C1   C2   125.02  3.000
 QBA  C2   C1   C    120.44  3.000
 QBA  O3   C1   C    114.54  3.000
 QBA  C12  O3   C1   118.01  3.000
 QBA  H10  C12  H8   108.84  3.000
 QBA  H10  C12  H9   108.88  3.000
 QBA  H8   C12  H9   108.75  3.000
 QBA  H10  C12  O3   111.79  3.000
 QBA  H8   C12  O3   111.94  3.000
 QBA  H9   C12  O3   106.53  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
 QBA  CONST_01  C19  C20  C24  C23   180.00   0.0  0
 QBA  CONST_02  C21  C20  C24  C23     0.00   0.0  0
 QBA  CONST_03  C22  C21  S1   C23   180.00   0.0  0
 QBA  CONST_04  C20  C21  S1   C23     0.00   0.0  0
 QBA  CONST_05  C17  C19  C20  C24   180.00   0.0  0
 QBA  CONST_06  C22  C21  C20  C24   180.00   0.0  0
 QBA  CONST_07  S1   C21  C20  C24     0.00   0.0  0
 QBA  CONST_08  C21  S1   C23  C24     0.00   0.0  0
 QBA  CONST_09  C16  C17  C19  C20     0.00   0.0  0
 QBA  CONST_10  C16  C22  C21  C20     0.00   0.0  0
 QBA  CONST_11  S1   C23  C24  C20     0.00   0.0  0
 QBA  CONST_12  C22  C16  C17  C19     0.00   0.0  0
 QBA  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 QBA  CONST_14  S1   C21  C20  C19   180.00   0.0  0
 QBA  CONST_15  C21  C22  C16  C17     0.00   0.0  0
 QBA  CONST_16  C21  C20  C19  C17     0.00   0.0  0
 QBA  CONST_17  C16  C22  C21  S1    180.00   0.0  0
 QBA  CONST_18  S    C4   C5   C     180.00   0.0  0
 QBA  CONST_19  C3   C4   C5   C       0.00   0.0  0
 QBA  CONST_20  C3   C2   C1   C       0.00   0.0  0
 QBA  CONST_21  C2   C1   C    C5      0.00   0.0  0
 QBA  CONST_22  C6   S    C4   C5    180.00   0.0  0
 QBA  CONST_23  C2   C3   C4   C5      0.00   0.0  0
 QBA  CONST_24  C7   C3   C4   C5    180.00   0.0  0
 QBA  CONST_25  C1   C    C5   C4      0.00   0.0  0
 QBA  CONST_26  C7   C6   S    C4      0.00   0.0  0
 QBA  CONST_27  C1   C2   C3   C4      0.00   0.0  0
 QBA  CONST_28  C6   C7   C3   C4      0.00   0.0  0
 QBA  CONST_29  C2   C3   C4   S     180.00   0.0  0
 QBA  CONST_30  C7   C3   C4   S       0.00   0.0  0
 QBA  CONST_31  C3   C7   C6   S       0.00   0.0  0
 QBA  CONST_32  C3   C4   S    C6      0.00   0.0  0
 QBA  CONST_33  C2   C3   C7   C6    180.00   0.0  0
 QBA  CONST_34  C1   C2   C3   C7    180.00   0.0  0
 QBA  CONST_35  C20  C24  C23  C25   180.00   0.0  0
 QBA  CONST_36  C21  S1   C23  C25   180.00   0.0  0
 QBA  CONST_37  O6   C17  C19  C20   180.00   0.0  0
 QBA  CONST_38  O5   C16  C17  C19   180.00   0.0  0
 QBA  CONST_39  C22  C16  C17  O6    180.00   0.0  0
 QBA  CONST_40  O5   C16  C22  C21   180.00   0.0  0
 QBA  CONST_41  C4   C5   C    O4    180.00   0.0  0
 QBA  CONST_42  C2   C1   C    O4    180.00   0.0  0
 QBA  CONST_43  O3   C1   C    C5    180.00   0.0  0
 QBA  CONST_44  C8   C6   S    C4    180.00   0.0  0
 QBA  CONST_45  C3   C7   C6   C8    180.00   0.0  0
 QBA  CONST_46  O3   C1   C2   C3    180.00   0.0  0
 QBA  CONST_47  H20  C19  C20  C24     0.00   0.0  0
 QBA  CONST_48  H21  C22  C21  C20   180.00   0.0  0
 QBA  CONST_49  H22  C24  C20  C19     0.00   0.0  0
 QBA  CONST_50  H    C2   C1   C     180.00   0.0  0
 QBA  CONST_51  H2   C7   C3   C4    180.00   0.0  0
 QBA  CONST_52  H1   C5   C4   S       0.00   0.0  0
 QBA  CONST_53  H7   O9   C28  O8      0.00   0.0  0
 QBA  CONST_54  H27  O1   C11  C10   180.00   0.0  0
 QBA  Var_01    C24  C23  C25  C26   176.66  30.0  1
 QBA  Var_02    C16  C17  O6   C18   175.45  30.0  2
 QBA  Var_03    C5   C    O4   C13     8.51  30.0  2
 QBA  Var_04    C9   C8   C6   S      -2.12  30.0  2
 QBA  Var_05    C23  C25  C26  C27  -162.44  30.0  2
 QBA  Var_06    C14  C15  O5   C16    96.56  30.0  1
 QBA  Var_07    C10  C9   C8   C6   -173.55  30.0  1
 QBA  Var_08    H19  C18  O6   C17  -177.38  30.0  3
 QBA  Var_09    H12  C13  O4   C      29.65  30.0  1
 QBA  Var_10    H9   C12  O3   C1    177.90  30.0  3
 QBA  Var_11    C26  C27  C28  O8     14.42  30.0  3
 QBA  Var_12    C25  C26  C27  C28    63.33  30.0  1
 QBA  Var_13    C13  C14  C15  O5    -54.91  30.0  2
 QBA  Var_14    O4   C13  C14  C15   -58.54  30.0  1
 QBA  Var_15    C11  C10  C9   C8     63.84  30.0  3
 QBA  Var_16    O2   C11  C10  C9     20.16  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
 QBA  plan-1  C25  0.020
 QBA  plan-1  C23  0.020
 QBA  plan-1  C24  0.020
 QBA  plan-1  C20  0.020
 QBA  plan-1  C19  0.020
 QBA  plan-1  C17  0.020
 QBA  plan-1  O6   0.020
 QBA  plan-1  S1   0.020
 QBA  plan-1  C21  0.020
 QBA  plan-1  C22  0.020
 QBA  plan-1  C16  0.020
 QBA  plan-1  O5   0.020
 QBA  plan-1  H22  0.020
 QBA  plan-1  H20  0.020
 QBA  plan-1  H21  0.020
 QBA  plan-2  O4   0.020
 QBA  plan-2  C    0.020
 QBA  plan-2  C5   0.020
 QBA  plan-2  C4   0.020
 QBA  plan-2  S    0.020
 QBA  plan-2  C6   0.020
 QBA  plan-2  C8   0.020
 QBA  plan-2  C7   0.020
 QBA  plan-2  C3   0.020
 QBA  plan-2  C2   0.020
 QBA  plan-2  C1   0.020
 QBA  plan-2  O3   0.020
 QBA  plan-2  H1   0.020
 QBA  plan-2  H2   0.020
 QBA  plan-2  H    0.020
 QBA  plan-3  C26  0.020
 QBA  plan-3  C25  0.020
 QBA  plan-3  O7   0.020
 QBA  plan-3  C23  0.020
 QBA  plan-4  C6   0.020
 QBA  plan-4  C8   0.020
 QBA  plan-4  C9   0.020
 QBA  plan-4  O    0.020
 QBA  plan-5  O8   0.020
 QBA  plan-5  C28  0.020
 QBA  plan-5  O9   0.020
 QBA  plan-5  C27  0.020
 QBA  plan-5  H7   0.020
 QBA  plan-6  C10  0.020
 QBA  plan-6  C11  0.020
 QBA  plan-6  O2   0.020
 QBA  plan-6  O1   0.020
 QBA  plan-6  H27  0.020

