# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 21:06:58 2021
#   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  69  42  .  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_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  -0.434  13.9722   9.6004  40.8119
 QB7  C23  C  C     0   0.564  13.7417   9.3247  41.9636
 QB7  O8   O  OH1   0  -0.594  14.3811   8.3676  42.6247
 QB7  C22  C  CH2   0  -0.583  12.7263  10.0292  42.8226
 QB7  C21  C  CH2   0  -0.582  11.8605  10.9622  42.0003
 QB7  C20  C  C     0   0.388  11.0465  10.2222  40.9646
 QB7  O6   O  O     0  -0.400  10.6986   9.0720  41.1381
 QB7  C19  C  CR5   0  -0.295  10.6745  10.9292  39.7352
 QB7  S1   S  S2    0   0.220  11.1232  12.5853  39.4347
 QB7  C24  C  CR15  0  -0.192  10.0230  10.3742  38.6768
 QB7  C25  C  CR56  0   0.251   9.8904  11.2628  37.5761
 QB7  C18  C  CR56  0  -0.224  10.4606  12.5137  37.8439
 QB7  C17  C  CR16  0  -0.363  10.5015  13.5158  36.8786
 QB7  C26  C  CR16  0  -0.452   9.3147  11.0202  36.3193
 QB7  C27  C  CR6   0   0.318   9.3444  12.0059  35.3592
 QB7  O9   O  O2    0  -0.470   8.8387  11.8828  34.1190
 QB7  C28  C  CH3   0  -0.444   8.3277  10.6222  33.7339
 QB7  C    C  CR6   0   0.310   9.9745  13.2537  35.6331
 QB7  O    O  O2    0  -0.490  10.0153  14.1536  34.6283
 QB7  C1   C  CH2   0  -0.204  11.2803  14.7381  34.2982
 QB7  C2   C  CH2   0  -0.465  11.8668  14.0906  33.0569
 QB7  C3   C  CH2   0  -0.210  12.1228  12.6028  33.1875
 QB7  O1   O  O2    0  -0.482  13.1024  12.3784  34.2051
 QB7  C4   C  CR6   0   0.159  12.9465  11.4032  35.1180
 QB7  C15  C  CR6   0   0.326  13.4260  11.6891  36.4324
 QB7  O5   O  O2    0  -0.453  13.9094  12.9271  36.5752
 QB7  C16  C  CH3   0  -0.445  14.5426  13.2717  37.7930
 QB7  C14  C  CR16  0  -0.422  13.3939  10.7412  37.4383
 QB7  C13  C  CR56  0  -0.225  12.8500   9.4907  37.1512
 QB7  C6   C  CR56  0   0.021  12.3525   9.1793  35.8785
 QB7  C5   C  CR6   0   0.490  12.4432  10.1494  34.8753
 QB7  F    F  F     0  -0.306  12.0351   9.8032  33.6440
 QB7  S    S  S2    0   0.278  12.6889   8.1528  38.2335
 QB7  C8   C  CR5   0  -0.288  11.9526   7.1947  36.9838
 QB7  C7   C  CR15  0  -0.236  11.8388   7.8579  35.7999
 QB7  C9   C  C     0   0.409  11.5592   5.8271  37.3112
 QB7  O2   O  O     0  -0.407  11.7555   5.3858  38.4271
 QB7  C10  C  CH2   0  -0.591  10.9309   4.9993  36.2185
 QB7  C11  C  CH2   0  -0.585  10.5056   3.6265  36.6952
 QB7  C12  C  C     0   0.552   9.4199   3.6861  37.7342
 QB7  O3   O  OH1   0  -0.595   9.3011   2.5424  38.3988
 QB7  O4   O  O     0  -0.447   8.7064   4.6390  37.9268
 QB7  H11  H  HOH1  0   0.479  15.0411   7.9522  42.0496
 QB7  H19  H  HCH2  0   0.285  12.1277   9.2940  43.3621
 QB7  H20  H  HCH2  0   0.304  13.2633  10.5984  43.5866
 QB7  H18  H  HCH2  0   0.263  12.4770  11.7343  41.5379
 QB7  H17  H  HCH2  0   0.305  11.1583  11.4882  42.6554
 QB7  H22  H  HCR5  0   0.272   9.6768   9.3502  38.6689
 QB7  H16  H  HCR6  0   0.286  10.9546  14.4753  37.0930
 QB7  H23  H  HCR6  0   0.283   8.8758  10.0510  36.1219
 QB7  H25  H  HCH3  0   0.265   8.0275  10.7147  32.6935
 QB7  H26  H  HCH3  0   0.225   9.0849   9.8380  33.8160
 QB7  H24  H  HCH3  0   0.234   7.4565  10.3346  34.3279
 QB7  H    H  HCH2  0   0.235  11.9764  14.6562  35.1355
 QB7  H1   H  HCH2  0   0.249  11.1051  15.7989  34.1170
 QB7  H2   H  HCH2  0   0.245  12.7929  14.6148  32.8049
 QB7  H3   H  HCH2  0   0.246  11.1910  14.2333  32.2095
 QB7  H5   H  HCH2  0   0.239  11.1912  12.0886  33.4155
 QB7  H4   H  HCH2  0   0.245  12.4935  12.2072  32.2393
 QB7  H15  H  HCH3  0   0.266  14.8959  14.2928  37.6760
 QB7  H14  H  HCH3  0   0.228  13.8510  13.2328  38.6369
 QB7  H13  H  HCH3  0   0.234  15.3966  12.6227  38.0025
 QB7  H12  H  HCR6  0   0.287  13.7545  10.9591  38.4334
 QB7  H6   H  HCR5  0   0.279  11.4057   7.4284  34.9078
 QB7  H7   H  HCH2  0   0.298  11.6569   4.8956  35.4075
 QB7  H8   H  HCH2  0   0.283  10.0859   5.5442  35.7922
 QB7  H9   H  HCH2  0   0.305  10.1125   3.0584  35.8463
 QB7  H10  H  HCH2  0   0.281  11.3521   3.0516  37.0727
 QB7  H21  H  HOH1  0   0.478   8.5636   2.5992  39.0246

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    1.515  0.020  1.515
 QB7  C3   O1   single    1.430  0.020  1.430
 QB7  C2   C1   single    1.518  0.020  1.518
 QB7  F    C5   single    1.343  0.020  1.343
 QB7  C28  O9   single    1.414  0.020  1.414
 QB7  O1   C4   single    1.345  0.020  1.345
 QB7  O9   C27  single    1.345  0.020  1.345
 QB7  C1   O    single    1.432  0.020  1.432
 QB7  C5   C4   aromatic  1.373  0.020  1.373
 QB7  C5   C6   aromatic  1.398  0.020  1.398
 QB7  O    C    single    1.349  0.020  1.349
 QB7  C4   C15  aromatic  1.428  0.020  1.428
 QB7  C27  C    aromatic  1.424  0.020  1.424
 QB7  C27  C26  aromatic  1.376  0.020  1.376
 QB7  C7   C6   aromatic  1.420  0.020  1.420
 QB7  C7   C8   aromatic  1.362  0.020  1.362
 QB7  C6   C13  aromatic  1.401  0.020  1.401
 QB7  C    C17  aromatic  1.378  0.020  1.378
 QB7  O4   C12  double    1.206  0.020  1.206
 QB7  C10  C11  single    1.514  0.020  1.514
 QB7  C10  C9   single    1.508  0.020  1.508
 QB7  C15  O5   single    1.337  0.020  1.337
 QB7  C15  C14  aromatic  1.383  0.020  1.383
 QB7  O5   C16  single    1.415  0.020  1.415
 QB7  C11  C12  single    1.504  0.020  1.504
 QB7  C26  C25  aromatic  1.404  0.020  1.404
 QB7  C8   C9   single    1.460  0.020  1.460
 QB7  C8   S    aromatic  1.738  0.020  1.738
 QB7  C12  O3   single    1.328  0.020  1.328
 QB7  C13  C14  aromatic  1.394  0.020  1.394
 QB7  C13  S    aromatic  1.728  0.020  1.728
 QB7  C9   O2   double    1.216  0.020  1.216
 QB7  C17  C18  aromatic  1.392  0.020  1.392
 QB7  C25  C18  aromatic  1.401  0.020  1.401
 QB7  C25  C24  aromatic  1.421  0.020  1.421
 QB7  C18  S1   aromatic  1.725  0.020  1.725
 QB7  C24  C19  aromatic  1.361  0.020  1.361
 QB7  S1   C19  aromatic  1.742  0.020  1.742
 QB7  C19  C20  single    1.466  0.020  1.466
 QB7  O7   C23  double    1.206  0.020  1.206
 QB7  C20  O6   double    1.214  0.020  1.214
 QB7  C20  C21  single    1.511  0.020  1.511
 QB7  C23  O8   single    1.327  0.020  1.327
 QB7  C23  C22  single    1.505  0.020  1.505
 QB7  C21  C22  single    1.515  0.020  1.515
 QB7  O8   H11  single    0.850  0.020  0.980
 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
 QB7  O3   H21  single    0.850  0.020  0.980

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   112.22  3.000
 QB7  C22  C23  O7   124.52  3.000
 QB7  O8   C23  O7   123.25  3.000
 QB7  H11  O8   C23  109.97  3.000
 QB7  H20  C22  H19  105.94  3.000
 QB7  H20  C22  C21  109.83  3.000
 QB7  H19  C22  C21  111.70  3.000
 QB7  H20  C22  C23  108.12  3.000
 QB7  H19  C22  C23  109.70  3.000
 QB7  C21  C22  C23  111.35  3.000
 QB7  H17  C21  H18  106.03  3.000
 QB7  H17  C21  C20  107.45  3.000
 QB7  H18  C21  C20  111.13  3.000
 QB7  H17  C21  C22  109.73  3.000
 QB7  H18  C21  C22  110.05  3.000
 QB7  C20  C21  C22  112.22  3.000
 QB7  C19  C20  O6   120.26  3.000
 QB7  O6   C20  C21  121.36  3.000
 QB7  C19  C20  C21  118.38  3.000
 QB7  C24  C19  S1   112.14  3.000
 QB7  S1   C19  C20  122.53  3.000
 QB7  C24  C19  C20  125.23  3.000
 QB7  C18  S1   C19   91.19  3.000
 QB7  H22  C24  C25  123.84  3.000
 QB7  H22  C24  C19  123.04  3.000
 QB7  C25  C24  C19  113.08  3.000
 QB7  C26  C25  C18  119.51  3.000
 QB7  C18  C25  C24  111.87  3.000
 QB7  C26  C25  C24  128.60  3.000
 QB7  C17  C18  C25  121.49  3.000
 QB7  C25  C18  S1   111.71  3.000
 QB7  C17  C18  S1   126.76  3.000
 QB7  H16  C17  C    120.52  3.000
 QB7  H16  C17  C18  120.87  3.000
 QB7  C    C17  C18  118.60  3.000
 QB7  H23  C26  C27  121.53  3.000
 QB7  H23  C26  C25  118.98  3.000
 QB7  C27  C26  C25  119.47  3.000
 QB7  C    C27  O9   115.07  3.000
 QB7  C    C27  C26  120.19  3.000
 QB7  O9   C27  C26  124.72  3.000
 QB7  C28  O9   C27  117.95  3.000
 QB7  H24  C28  H26  108.81  3.000
 QB7  H24  C28  H25  108.81  3.000
 QB7  H26  C28  H25  108.92  3.000
 QB7  H24  C28  O9   112.01  3.000
 QB7  H26  C28  O9   111.65  3.000
 QB7  H25  C28  O9   106.54  3.000
 QB7  O    C    C27  117.03  3.000
 QB7  C27  C    C17  120.65  3.000
 QB7  O    C    C17  122.32  3.000
 QB7  C1   O    C    118.07  3.000
 QB7  H1   C1   H    107.63  3.000
 QB7  H1   C1   C2   109.95  3.000
 QB7  H    C1   C2   110.41  3.000
 QB7  H1   C1   O    107.06  3.000
 QB7  H    C1   O    110.83  3.000
 QB7  C2   C1   O    110.84  3.000
 QB7  H3   C2   H2   106.40  3.000
 QB7  H3   C2   C3   107.42  3.000
 QB7  H2   C2   C3   110.33  3.000
 QB7  H3   C2   C1   109.84  3.000
 QB7  H2   C2   C1   108.13  3.000
 QB7  C3   C2   C1   114.43  3.000
 QB7  H4   C3   H5   107.54  3.000
 QB7  H4   C3   O1   109.17  3.000
 QB7  H5   C3   O1   111.29  3.000
 QB7  H4   C3   C2   109.77  3.000
 QB7  H5   C3   C2   109.72  3.000
 QB7  O1   C3   C2   109.33  3.000
 QB7  C4   O1   C3   121.15  3.000
 QB7  C5   C4   C15  117.95  3.000
 QB7  C15  C4   O1   116.15  3.000
 QB7  C5   C4   O1   125.79  3.000
 QB7  C14  C15  O5   124.45  3.000
 QB7  C14  C15  C4   121.64  3.000
 QB7  O5   C15  C4   113.90  3.000
 QB7  C16  O5   C15  118.64  3.000
 QB7  H13  C16  H14  109.01  3.000
 QB7  H13  C16  H15  108.94  3.000
 QB7  H14  C16  H15  108.82  3.000
 QB7  H13  C16  O5   111.71  3.000
 QB7  H14  C16  O5   111.91  3.000
 QB7  H15  C16  O5   106.36  3.000
 QB7  H12  C14  C13  120.07  3.000
 QB7  H12  C14  C15  121.60  3.000
 QB7  C13  C14  C15  118.32  3.000
 QB7  S    C13  C6   111.32  3.000
 QB7  S    C13  C14  127.01  3.000
 QB7  C6   C13  C14  121.67  3.000
 QB7  C7   C6   C5   129.00  3.000
 QB7  C7   C6   C13  112.67  3.000
 QB7  C5   C6   C13  118.31  3.000
 QB7  F    C5   C6   117.34  3.000
 QB7  C6   C5   C4   122.04  3.000
 QB7  F    C5   C4   120.60  3.000
 QB7  C8   S    C13   90.91  3.000
 QB7  C9   C8   C7   128.94  3.000
 QB7  C9   C8   S    117.98  3.000
 QB7  C7   C8   S    113.08  3.000
 QB7  H6   C7   C8   123.89  3.000
 QB7  H6   C7   C6   124.09  3.000
 QB7  C8   C7   C6   112.01  3.000
 QB7  C10  C9   O2   122.21  3.000
 QB7  O2   C9   C8   120.14  3.000
 QB7  C10  C9   C8   117.64  3.000
 QB7  H8   C10  H7   105.76  3.000
 QB7  H8   C10  C11  110.97  3.000
 QB7  H7   C10  C11  109.51  3.000
 QB7  H8   C10  C9   109.35  3.000
 QB7  H7   C10  C9   108.23  3.000
 QB7  C11  C10  C9   112.74  3.000
 QB7  H10  C11  H9   105.88  3.000
 QB7  H10  C11  C12  110.01  3.000
 QB7  H9   C11  C12  107.28  3.000
 QB7  H10  C11  C10  111.64  3.000
 QB7  H9   C11  C10  109.10  3.000
 QB7  C12  C11  C10  112.60  3.000
 QB7  O4   C12  O3   123.20  3.000
 QB7  O3   C12  C11  112.10  3.000
 QB7  O4   C12  C11  124.67  3.000
 QB7  H21  O3   C12  109.94  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  CONST_55  H11  O8   C23  O7      0.00   0.0  0
 QB7  CONST_56  H21  O3   C12  C11   180.00   0.0  0
 QB7  Var_01    C24  C19  C20  C21   175.44  30.0  1
 QB7  Var_02    C    C27  O9   C28   173.37  30.0  2
 QB7  Var_03    C5   C4   O1   C3     39.42  30.0  2
 QB7  Var_04    C14  C15  O5   C16     5.93  30.0  1
 QB7  Var_05    C10  C9   C8   S    -179.54  30.0  2
 QB7  Var_06    C19  C20  C21  C22  -151.69  30.0  2
 QB7  Var_07    C2   C1   O    C     101.81  30.0  1
 QB7  Var_08    C11  C10  C9   C8   -177.20  30.0  1
 QB7  Var_09    H25  C28  O9   C27  -176.66  30.0  3
 QB7  Var_10    H5   C3   O1   C4     14.51  30.0  2
 QB7  Var_11    H15  C16  O5   C15   177.40  30.0  3
 QB7  Var_12    C21  C22  C23  O7      9.95  30.0  3
 QB7  Var_13    C20  C21  C22  C23    62.76  30.0  1
 QB7  Var_14    C3   C2   C1   O     -60.54  30.0  2
 QB7  Var_15    O1   C3   C2   C1    -63.21  30.0  2
 QB7  Var_16    C12  C11  C10  C9     64.23  30.0  3
 QB7  Var_17    O4   C12  C11  C10    18.86  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-5  H11  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
 QB7  plan-6  H21  0.020

