# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 19:23:03 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)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
 QBD  QBD  '4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid'  ligand  67  39  .  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_QBD
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
 QBD  O5   O  OH1   0  -0.612  -19.1307  -16.7290  -1.5505
 QBD  C23  C  C     0   0.524  -18.7248  -15.4862  -1.3581
 QBD  O6   O  O     0  -0.454  -17.5936  -15.1079  -1.5459
 QBD  C22  C  CH2   0  -0.564  -19.8513  -14.6009  -0.8783
 QBD  C21  C  CH2   0  -0.571  -20.9042  -15.3638  -0.0732
 QBD  C20  C  C     0   0.396  -20.2352  -16.2745   0.9288
 QBD  O4   O  O     0  -0.414  -19.2437  -15.9152   1.5375
 QBD  C19  C  CR5   0  -0.260  -20.7475  -17.6275   1.1144
 QBD  S1   S  S2    0   0.224  -19.6990  -18.7554   1.9184
 QBD  C24  C  CR15  0  -0.245  -21.9242  -18.1838   0.7198
 QBD  C25  C  CR56  0   0.245  -22.0235  -19.5615   1.0748
 QBD  C18  C  CR56  0  -0.221  -20.8611  -20.0172   1.7119
 QBD  C17  C  CR16  0  -0.316  -20.7309  -21.3501   2.0815
 QBD  C26  C  CR16  0  -0.442  -23.0852  -20.4499   0.8629
 QBD  C27  C  CR6   0   0.376  -22.9558  -21.7700   1.2508
 QBD  O7   O  O2    0  -0.471  -23.9404  -22.6796   1.1126
 QBD  C28  C  CH3   0  -0.439  -25.2031  -22.2439   0.6617
 QBD  C    C  CR6   0   0.018  -21.7480  -22.2468   1.8222
 QBD  C1   C  CH2   0  -0.494  -21.5193  -23.7064   2.1334
 QBD  C2   C  CH2   0  -0.437  -20.2901  -24.2842   1.4211
 QBD  C3   C  CH2   0  -0.526  -20.4974  -24.6002  -0.0654
 QBD  C4   C  CR6   0   0.140  -21.0777  -23.4836  -0.8874
 QBD  C16  C  CR56  0   0.201  -20.3731  -22.2780  -1.1189
 QBD  C9   C  CR56  0  -0.195  -21.0045  -21.2443  -1.8310
 QBD  C8   C  CR16  0  -0.436  -22.2839  -21.3693  -2.3703
 QBD  C6   C  CR6   0   0.405  -22.9318  -22.5754  -2.1827
 QBD  O    O  O2    0  -0.472  -24.1509  -22.8591  -2.6682
 QBD  C7   C  CH3   0  -0.446  -24.8204  -21.8765  -3.4339
 QBD  C5   C  CR16  0  -0.401  -22.3294  -23.6105  -1.4356
 QBD  C15  C  CR15  0  -0.265  -19.0572  -21.9149  -0.7306
 QBD  C10  C  CR5   0  -0.283  -18.7097  -20.6534  -1.1231
 QBD  S    S  S2    0   0.255  -20.0039  -19.8490  -1.9640
 QBD  C11  C  C     0   0.451  -17.4577  -19.9479  -0.9458
 QBD  O1   O  O     0  -0.457  -17.3361  -18.7785  -1.2922
 QBD  C12  C  CH2   0  -0.572  -16.2642  -20.6754  -0.3727
 QBD  C13  C  CH2   0  -0.583  -15.6897  -19.9680   0.8473
 QBD  C14  C  C     0   0.565  -16.5385  -20.1513   2.0765
 QBD  O2   O  O     0  -0.435  -17.3331  -21.0452   2.2298
 QBD  O3   O  OH1   0  -0.592  -16.2893  -19.2306   2.9984
 QBD  H1   H  HOH1  0   0.489  -18.3950  -17.3690  -1.6612
 QBD  H2   H  HCH2  0   0.275  -19.4171  -13.7875  -0.2991
 QBD  H3   H  HCH2  0   0.295  -20.3249  -14.1401  -1.7493
 QBD  H4   H  HCH2  0   0.295  -21.5328  -14.6511   0.4682
 QBD  H5   H  HCH2  0   0.267  -21.5643  -15.9260  -0.7314
 QBD  H6   H  HCR5  0   0.271  -22.6991  -17.6454   0.1912
 QBD  H7   H  HCR6  0   0.265  -19.8152  -21.6937   2.5444
 QBD  H8   H  HCR6  0   0.272  -23.9865  -20.0807   0.3929
 QBD  H9   H  HCH3  0   0.259  -25.8489  -23.1185   0.6516
 QBD  H10  H  HCH3  0   0.228  -25.6350  -21.4924   1.3287
 QBD  H11  H  HCH3  0   0.222  -25.1624  -21.8295  -0.3479
 QBD  H12  H  HCH2  0   0.251  -22.3953  -24.3057   1.8869
 QBD  H13  H  HCH2  0   0.255  -21.3691  -23.8148   3.2112
 QBD  H14  H  HCH2  0   0.246  -20.0062  -25.2165   1.9143
 QBD  H15  H  HCH2  0   0.226  -19.4401  -23.6106   1.5507
 QBD  H16  H  HCH2  0   0.252  -21.1617  -25.4635  -0.1458
 QBD  H17  H  HCH2  0   0.253  -19.5376  -24.9103  -0.4895
 QBD  H18  H  HCR6  0   0.288  -22.7310  -20.5491  -2.9143
 QBD  H19  H  HCH3  0   0.265  -25.7724  -22.3101  -3.7282
 QBD  H20  H  HCH3  0   0.228  -25.0118  -20.9680  -2.8567
 QBD  H21  H  HCH3  0   0.236  -24.2587  -21.6100  -4.3327
 QBD  H22  H  HCR6  0   0.256  -22.8898  -24.5257  -1.2888
 QBD  H23  H  HCR5  0   0.274  -18.3949  -22.5653  -0.1787
 QBD  H24  H  HCH2  0   0.272  -16.4839  -21.7147  -0.1413
 QBD  H25  H  HCH2  0   0.299  -15.5050  -20.6861  -1.1587
 QBD  H26  H  HCH2  0   0.307  -14.7043  -20.3864   1.0734
 QBD  H27  H  HCH2  0   0.283  -15.5264  -18.9080   0.6509
 QBD  H28  H  HOH1  0   0.478  -16.8216  -19.4028   3.7896

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
 QBD  O6   C23  double    1.207  0.020  1.207
 QBD  C7   O    single    1.414  0.020  1.414
 QBD  O    C6   single    1.343  0.020  1.343
 QBD  O5   C23  single    1.321  0.020  1.321
 QBD  C23  C22  single    1.511  0.020  1.511
 QBD  C8   C6   aromatic  1.382  0.020  1.382
 QBD  C8   C9   aromatic  1.394  0.020  1.394
 QBD  C6   C5   aromatic  1.412  0.020  1.412
 QBD  S    C9   aromatic  1.722  0.020  1.722
 QBD  S    C10  aromatic  1.740  0.020  1.740
 QBD  C9   C16  aromatic  1.405  0.020  1.405
 QBD  C22  C21  single    1.529  0.020  1.529
 QBD  C5   C4   aromatic  1.372  0.020  1.372
 QBD  C16  C4   aromatic  1.415  0.020  1.415
 QBD  C16  C15  aromatic  1.419  0.020  1.419
 QBD  C10  C11  single    1.448  0.020  1.448
 QBD  C10  C15  aromatic  1.366  0.020  1.366
 QBD  C4   C3   single    1.503  0.020  1.503
 QBD  O1   C11  double    1.226  0.020  1.226
 QBD  C11  C12  single    1.511  0.020  1.511
 QBD  C21  C20  single    1.510  0.020  1.510
 QBD  C3   C2   single    1.534  0.020  1.534
 QBD  C12  C13  single    1.523  0.020  1.523
 QBD  C28  O7   single    1.410  0.020  1.410
 QBD  C20  O4   double    1.218  0.020  1.218
 QBD  C20  C19  single    1.459  0.020  1.459
 QBD  C24  C19  aromatic  1.360  0.020  1.360
 QBD  C24  C25  aromatic  1.426  0.020  1.426
 QBD  C19  S1   aromatic  1.737  0.020  1.737
 QBD  C26  C25  aromatic  1.401  0.020  1.401
 QBD  C26  C27  aromatic  1.382  0.020  1.382
 QBD  C25  C18  aromatic  1.402  0.020  1.402
 QBD  C13  C14  single    1.505  0.020  1.505
 QBD  O7   C27  single    1.347  0.020  1.347
 QBD  C27  C    aromatic  1.419  0.020  1.419
 QBD  C18  S1   aromatic  1.728  0.020  1.728
 QBD  C18  C17  aromatic  1.389  0.020  1.389
 QBD  C2   C1   single    1.534  0.020  1.534
 QBD  C17  C    aromatic  1.381  0.020  1.381
 QBD  C    C1   single    1.510  0.020  1.510
 QBD  C14  O2   double    1.206  0.020  1.206
 QBD  C14  O3   single    1.327  0.020  1.327
 QBD  O5   H1   single    0.850  0.020  0.980
 QBD  C22  H2   single    0.970  0.020  1.090
 QBD  C22  H3   single    0.970  0.020  1.090
 QBD  C21  H4   single    0.970  0.020  1.090
 QBD  C21  H5   single    0.970  0.020  1.090
 QBD  C24  H6   single    0.930  0.020  1.080
 QBD  C17  H7   single    0.930  0.020  1.080
 QBD  C26  H8   single    0.930  0.020  1.080
 QBD  C28  H9   single    0.970  0.020  1.090
 QBD  C28  H10  single    0.970  0.020  1.090
 QBD  C28  H11  single    0.970  0.020  1.090
 QBD  C1   H12  single    0.970  0.020  1.090
 QBD  C1   H13  single    0.970  0.020  1.090
 QBD  C2   H14  single    0.970  0.020  1.090
 QBD  C2   H15  single    0.970  0.020  1.090
 QBD  C3   H16  single    0.970  0.020  1.090
 QBD  C3   H17  single    0.970  0.020  1.090
 QBD  C8   H18  single    0.930  0.020  1.080
 QBD  C7   H19  single    0.970  0.020  1.090
 QBD  C7   H20  single    0.970  0.020  1.090
 QBD  C7   H21  single    0.970  0.020  1.090
 QBD  C5   H22  single    0.930  0.020  1.080
 QBD  C15  H23  single    0.930  0.020  1.080
 QBD  C12  H24  single    0.970  0.020  1.090
 QBD  C12  H25  single    0.970  0.020  1.090
 QBD  C13  H26  single    0.970  0.020  1.090
 QBD  C13  H27  single    0.970  0.020  1.090
 QBD  O3   H28  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
 QBD  H1   O5   C23  113.55  3.000
 QBD  C22  C23  O6   124.35  3.000
 QBD  C22  C23  O5   111.61  3.000
 QBD  O6   C23  O5   124.04  3.000
 QBD  H3   C22  H2   106.36  3.000
 QBD  H3   C22  C21  109.35  3.000
 QBD  H2   C22  C21  111.54  3.000
 QBD  H3   C22  C23  108.48  3.000
 QBD  H2   C22  C23  108.02  3.000
 QBD  C21  C22  C23  112.84  3.000
 QBD  H5   C21  H4   106.71  3.000
 QBD  H5   C21  C20  111.00  3.000
 QBD  H4   C21  C20  108.61  3.000
 QBD  H5   C21  C22  110.90  3.000
 QBD  H4   C21  C22  109.34  3.000
 QBD  C20  C21  C22  110.19  3.000
 QBD  C19  C20  O4   119.74  3.000
 QBD  C19  C20  C21  119.22  3.000
 QBD  O4   C20  C21  120.96  3.000
 QBD  C24  C19  S1   113.01  3.000
 QBD  S1   C19  C20  116.69  3.000
 QBD  C24  C19  C20  130.27  3.000
 QBD  C18  S1   C19   90.74  3.000
 QBD  H6   C24  C25  123.55  3.000
 QBD  H6   C24  C19  123.92  3.000
 QBD  C25  C24  C19  112.53  3.000
 QBD  C26  C25  C18  119.42  3.000
 QBD  C18  C25  C24  111.68  3.000
 QBD  C26  C25  C24  128.89  3.000
 QBD  C17  C18  C25  120.70  3.000
 QBD  C17  C18  S1   127.29  3.000
 QBD  C25  C18  S1   112.00  3.000
 QBD  H7   C17  C    119.84  3.000
 QBD  H7   C17  C18  119.85  3.000
 QBD  C    C17  C18  120.28  3.000
 QBD  H8   C26  C27  121.74  3.000
 QBD  H8   C26  C25  118.76  3.000
 QBD  C27  C26  C25  119.50  3.000
 QBD  C    C27  O7   115.88  3.000
 QBD  C    C27  C26  120.92  3.000
 QBD  O7   C27  C26  123.20  3.000
 QBD  C28  O7   C27  118.60  3.000
 QBD  H11  C28  H10  108.52  3.000
 QBD  H11  C28  H9   108.59  3.000
 QBD  H10  C28  H9   108.90  3.000
 QBD  H11  C28  O7   112.31  3.000
 QBD  H10  C28  O7   111.77  3.000
 QBD  H9   C28  O7   106.65  3.000
 QBD  C1   C    C27  122.47  3.000
 QBD  C1   C    C17  118.53  3.000
 QBD  C27  C    C17  118.98  3.000
 QBD  H13  C1   H12  106.19  3.000
 QBD  H13  C1   C2   108.07  3.000
 QBD  H12  C1   C2   109.40  3.000
 QBD  H13  C1   C    108.65  3.000
 QBD  H12  C1   C    111.31  3.000
 QBD  C2   C1   C    112.95  3.000
 QBD  H15  C2   H14  105.70  3.000
 QBD  H15  C2   C3   110.31  3.000
 QBD  H14  C2   C3   107.27  3.000
 QBD  H15  C2   C1   109.65  3.000
 QBD  H14  C2   C1   108.68  3.000
 QBD  C3   C2   C1   114.79  3.000
 QBD  H17  C3   H16  106.32  3.000
 QBD  H17  C3   C4   109.71  3.000
 QBD  H16  C3   C4   108.18  3.000
 QBD  H17  C3   C2   108.39  3.000
 QBD  H16  C3   C2   108.44  3.000
 QBD  C4   C3   C2   115.42  3.000
 QBD  C5   C4   C16  117.87  3.000
 QBD  C16  C4   C3   122.00  3.000
 QBD  C5   C4   C3   120.13  3.000
 QBD  C15  C16  C9   111.54  3.000
 QBD  C15  C16  C4   129.40  3.000
 QBD  C9   C16  C4   119.07  3.000
 QBD  S    C9   C8   125.17  3.000
 QBD  S    C9   C16  111.97  3.000
 QBD  C8   C9   C16  122.85  3.000
 QBD  H18  C8   C6   122.45  3.000
 QBD  H18  C8   C9   120.41  3.000
 QBD  C6   C8   C9   117.13  3.000
 QBD  C5   C6   O    115.08  3.000
 QBD  C5   C6   C8   120.78  3.000
 QBD  O    C6   C8   124.13  3.000
 QBD  C7   O    C6   118.60  3.000
 QBD  H21  C7   H20  108.76  3.000
 QBD  H21  C7   H19  108.95  3.000
 QBD  H20  C7   H19  108.73  3.000
 QBD  H21  C7   O    111.80  3.000
 QBD  H20  C7   O    111.99  3.000
 QBD  H19  C7   O    106.50  3.000
 QBD  H22  C5   C6   118.06  3.000
 QBD  H22  C5   C4   119.74  3.000
 QBD  C6   C5   C4   122.20  3.000
 QBD  H23  C15  C10  123.16  3.000
 QBD  H23  C15  C16  123.67  3.000
 QBD  C10  C15  C16  113.17  3.000
 QBD  C11  C10  S    118.48  3.000
 QBD  C11  C10  C15  129.39  3.000
 QBD  S    C10  C15  112.12  3.000
 QBD  C10  S    C9    91.16  3.000
 QBD  C12  C11  O1   119.23  3.000
 QBD  C12  C11  C10  119.66  3.000
 QBD  O1   C11  C10  121.07  3.000
 QBD  H25  C12  H24  106.50  3.000
 QBD  H25  C12  C13  108.58  3.000
 QBD  H24  C12  C13  110.48  3.000
 QBD  H25  C12  C11  106.30  3.000
 QBD  H24  C12  C11  112.43  3.000
 QBD  C13  C12  C11  112.23  3.000
 QBD  H27  C13  H26  105.90  3.000
 QBD  H27  C13  C14  110.48  3.000
 QBD  H26  C13  C14  107.01  3.000
 QBD  H27  C13  C12  111.34  3.000
 QBD  H26  C13  C12  109.13  3.000
 QBD  C14  C13  C12  112.65  3.000
 QBD  O3   C14  O2   123.37  3.000
 QBD  O3   C14  C13  112.16  3.000
 QBD  O2   C14  C13  124.45  3.000
 QBD  H28  O3   C14  109.93  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
 QBD  CONST_01  C26  C25  C24  C19   180.00   0.0  0
 QBD  CONST_02  C18  C25  C24  C19     0.00   0.0  0
 QBD  CONST_03  C25  C18  S1   C19     0.00   0.0  0
 QBD  CONST_04  C17  C18  S1   C19   180.00   0.0  0
 QBD  CONST_05  C25  C24  C19  S1      0.00   0.0  0
 QBD  CONST_06  C24  C25  C18  S1      0.00   0.0  0
 QBD  CONST_07  C26  C25  C18  S1    180.00   0.0  0
 QBD  CONST_08  C    C17  C18  S1    180.00   0.0  0
 QBD  CONST_09  C18  S1   C19  C24     0.00   0.0  0
 QBD  CONST_10  C27  C26  C25  C24   180.00   0.0  0
 QBD  CONST_11  C17  C18  C25  C24   180.00   0.0  0
 QBD  CONST_12  C    C27  C26  C25     0.00   0.0  0
 QBD  CONST_13  C    C17  C18  C25     0.00   0.0  0
 QBD  CONST_14  C27  C26  C25  C18     0.00   0.0  0
 QBD  CONST_15  C27  C    C17  C18     0.00   0.0  0
 QBD  CONST_16  C26  C25  C18  C17     0.00   0.0  0
 QBD  CONST_17  C26  C27  C    C17     0.00   0.0  0
 QBD  CONST_18  C8   C6   C5   C4      0.00   0.0  0
 QBD  CONST_19  C8   C9   C16  C4      0.00   0.0  0
 QBD  CONST_20  S    C9   C16  C4    180.00   0.0  0
 QBD  CONST_21  C10  C15  C16  C4    180.00   0.0  0
 QBD  CONST_22  C6   C8   C9   C16     0.00   0.0  0
 QBD  CONST_23  C10  S    C9   C16     0.00   0.0  0
 QBD  CONST_24  C6   C5   C4   C16     0.00   0.0  0
 QBD  CONST_25  S    C10  C15  C16     0.00   0.0  0
 QBD  CONST_26  C5   C6   C8   C9      0.00   0.0  0
 QBD  CONST_27  C15  C10  S    C9      0.00   0.0  0
 QBD  CONST_28  C5   C4   C16  C9      0.00   0.0  0
 QBD  CONST_29  C10  C15  C16  C9      0.00   0.0  0
 QBD  CONST_30  C10  S    C9   C8    180.00   0.0  0
 QBD  CONST_31  C15  C16  C9   C8    180.00   0.0  0
 QBD  CONST_32  S    C9   C8   C6    180.00   0.0  0
 QBD  CONST_33  C15  C16  C4   C5    180.00   0.0  0
 QBD  CONST_34  S    C9   C16  C15     0.00   0.0  0
 QBD  CONST_35  C25  C24  C19  C20   180.00   0.0  0
 QBD  CONST_36  C18  S1   C19  C20   180.00   0.0  0
 QBD  CONST_37  O7   C27  C26  C25   180.00   0.0  0
 QBD  CONST_38  C1   C    C17  C18   180.00   0.0  0
 QBD  CONST_39  O7   C27  C    C17   180.00   0.0  0
 QBD  CONST_40  C1   C    C27  C26   180.00   0.0  0
 QBD  CONST_41  C6   C5   C4   C3    180.00   0.0  0
 QBD  CONST_42  C9   C16  C4   C3    180.00   0.0  0
 QBD  CONST_43  C15  C16  C4   C3      0.00   0.0  0
 QBD  CONST_44  O    C6   C5   C4    180.00   0.0  0
 QBD  CONST_45  C11  C10  C15  C16   180.00   0.0  0
 QBD  CONST_46  O    C6   C8   C9    180.00   0.0  0
 QBD  CONST_47  C11  C10  S    C9    180.00   0.0  0
 QBD  CONST_48  H6   C24  C19  S1    180.00   0.0  0
 QBD  CONST_49  H7   C17  C18  S1      0.00   0.0  0
 QBD  CONST_50  H8   C26  C25  C24     0.00   0.0  0
 QBD  CONST_51  H23  C15  C16  C4      0.00   0.0  0
 QBD  CONST_52  H18  C8   C9   C16   180.00   0.0  0
 QBD  CONST_53  H22  C5   C4   C16   180.00   0.0  0
 QBD  CONST_54  H1   O5   C23  O6      0.00   0.0  0
 QBD  CONST_55  H28  O3   C14  C13   180.00   0.0  0
 QBD  Var_01    C24  C19  C20  C21   -14.53  30.0  2
 QBD  Var_02    C2   C1   C    C17   -56.65  30.0  2
 QBD  Var_03    C    C27  O7   C28   174.48  30.0  2
 QBD  Var_04    C5   C4   C3   C2   -113.70  30.0  2
 QBD  Var_05    C5   C6   O    C7   -179.70  30.0  2
 QBD  Var_06    O1   C11  C10  C15  -175.58  30.0  2
 QBD  Var_07    C19  C20  C21  C22  -137.41  30.0  3
 QBD  Var_08    C3   C2   C1   C     -77.24  30.0  2
 QBD  Var_09    C4   C3   C2   C1     51.06  30.0  3
 QBD  Var_10    C13  C12  C11  C10  -125.18  30.0  3
 QBD  Var_11    H9   C28  O7   C27  -178.28  30.0  3
 QBD  Var_12    H19  C7   O    C6    179.63  30.0  3
 QBD  Var_13    C21  C22  C23  O5     29.34  30.0  3
 QBD  Var_14    C20  C21  C22  C23    45.44  30.0  3
 QBD  Var_15    C14  C13  C12  C11    74.89  30.0  3
 QBD  Var_16    O2   C14  C13  C12    21.31  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
 QBD  plan-1  C20  0.020
 QBD  plan-1  C19  0.020
 QBD  plan-1  S1   0.020
 QBD  plan-1  C24  0.020
 QBD  plan-1  C25  0.020
 QBD  plan-1  C18  0.020
 QBD  plan-1  C17  0.020
 QBD  plan-1  C26  0.020
 QBD  plan-1  C27  0.020
 QBD  plan-1  O7   0.020
 QBD  plan-1  C    0.020
 QBD  plan-1  C1   0.020
 QBD  plan-1  H6   0.020
 QBD  plan-1  H7   0.020
 QBD  plan-1  H8   0.020
 QBD  plan-2  C3   0.020
 QBD  plan-2  C4   0.020
 QBD  plan-2  C16  0.020
 QBD  plan-2  C9   0.020
 QBD  plan-2  C8   0.020
 QBD  plan-2  C6   0.020
 QBD  plan-2  O    0.020
 QBD  plan-2  C5   0.020
 QBD  plan-2  C15  0.020
 QBD  plan-2  C10  0.020
 QBD  plan-2  S    0.020
 QBD  plan-2  C11  0.020
 QBD  plan-2  H18  0.020
 QBD  plan-2  H22  0.020
 QBD  plan-2  H23  0.020
 QBD  plan-3  C21  0.020
 QBD  plan-3  C20  0.020
 QBD  plan-3  O4   0.020
 QBD  plan-3  C19  0.020
 QBD  plan-4  C10  0.020
 QBD  plan-4  C11  0.020
 QBD  plan-4  O1   0.020
 QBD  plan-4  C12  0.020
 QBD  plan-5  O5   0.020
 QBD  plan-5  C23  0.020
 QBD  plan-5  O6   0.020
 QBD  plan-5  C22  0.020
 QBD  plan-5  H1   0.020
 QBD  plan-6  C13  0.020
 QBD  plan-6  C14  0.020
 QBD  plan-6  O2   0.020
 QBD  plan-6  O3   0.020
 QBD  plan-6  H28  0.020

