# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:00:24 2022
#   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  67  41  .  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_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  -0.582  13.6628   9.0359  40.6475
 QBA  C28  C  C      0   0.436  13.9347   8.7636  41.8381
 QBA  O9   O  OC    -1  -0.607  14.9734   8.2294  42.2659
 QBA  C27  C  CH2    0  -0.586  12.8555   9.1184  42.8777
 QBA  C26  C  CH2    0  -0.556  11.7186   9.9305  42.2800
 QBA  C25  C  C      0   0.393  11.0467   9.2062  41.1399
 QBA  O7   O  O      0  -0.424  10.6745   8.0533  41.2631
 QBA  C23  C  CR5    0  -0.296  10.7543   9.9314  39.8937
 QBA  C24  C  CR15   0  -0.216  10.0583   9.4282  38.8389
 QBA  C20  C  CR5    0   0.239   9.9924  10.3197  37.7331
 QBA  C19  C  C1     0  -0.453   9.4127  10.1038  36.4714
 QBA  C17  C  C      0   0.317   9.5326  11.0640  35.4976
 QBA  O6   O  O2     0  -0.465   9.0593  10.9506  34.2418
 QBA  C18  C  CH3    0  -0.438   8.4054   9.7485  33.8934
 QBA  S1   S  S2     0   0.191  11.3414  11.5424  39.5729
 QBA  C21  C  CR5    0  -0.222  10.6516  11.5248  37.9892
 QBA  C22  C  C1     0  -0.400  10.7557  12.5227  37.0183
 QBA  C16  C  C      0   0.331  10.2201  12.2842  35.7703
 QBA  O5   O  O2     0  -0.471  10.2981  13.1279  34.7285
 QBA  C15  C  CH2    0  -0.208  11.2296  14.1990  34.7400
 QBA  C14  C  CH2    0  -0.469  11.7358  14.4135  33.3272
 QBA  C13  C  CH2    0  -0.201  12.4170  13.2004  32.7145
 QBA  O4   O  O2     0  -0.488  13.5504  12.7938  33.4805
 QBA  C    C  CR6    0   0.313  13.4211  11.7784  34.3620
 QBA  C5   C  CR16   0  -0.372  12.8087  10.5823  34.0538
 QBA  C4   C  CR56   0  -0.222  12.7197   9.6022  35.0416
 QBA  S    S  S2     0   0.210  11.9756   8.0502  34.9037
 QBA  C6   C  CR5    0  -0.310  12.3499   7.6770  36.5656
 QBA  C8   C  C      0   0.397  11.9576   6.4106  37.2083
 QBA  C9   C  CH2    0  -0.563  11.4138   5.2918  36.3575
 QBA  C10  C  CH2    0  -0.584  10.3201   4.5070  37.0584
 QBA  C11  C  C      0   0.435   9.0950   5.3680  37.4211
 QBA  O2   O  O      0  -0.587   9.1707   6.5890  37.1580
 QBA  O1   O  OC    -1  -0.608   8.1373   4.7750  37.9497
 QBA  O    O  O      0  -0.417  12.1529   6.2615  38.3997
 QBA  C7   C  CR15   0  -0.212  13.0214   8.6910  37.1761
 QBA  C3   C  CR56   0   0.251  13.2518   9.8038  36.3205
 QBA  C2   C  CR16   0  -0.447  13.9052  11.0109  36.6145
 QBA  C1   C  CR6    0   0.314  13.9901  11.9891  35.6508
 QBA  O3   O  O2     0  -0.467  14.5629  13.1943  35.8279
 QBA  C12  C  CH3    0  -0.440  15.0388  13.5168  37.1174
 QBA  H26  H  HCH2   0   0.234  12.4712   8.1933  43.3177
 QBA  H25  H  HCH2   0   0.237  13.3069   9.6706  43.7060
 QBA  H23  H  HCH2   0   0.238  12.0840  10.9120  41.9739
 QBA  H24  H  HCH2   0   0.261  10.9467  10.1161  43.0353
 QBA  H22  H  HCR5   0   0.266   9.6324   8.4347  38.8194
 QBA  H20  H  H      0   0.278   8.9204   9.1601  36.2818
 QBA  H19  H  HCH3   0   0.257   8.1183   9.8431  32.8488
 QBA  H17  H  HCH3   0   0.225   9.0629   8.8816  34.0026
 QBA  H18  H  HCH3   0   0.225   7.5053   9.5826  34.4920
 QBA  H21  H  H      0   0.285  11.2658  13.4491  37.2453
 QBA  H15  H  HCH2   0   0.235  12.0667  13.9888  35.4078
 QBA  H16  H  HCH2   0   0.246  10.7438  15.1064  35.1116
 QBA  H13  H  HCH2   0   0.247  12.4248  15.2612  33.3452
 QBA  H14  H  HCH2   0   0.245  10.9108  14.7006  32.6691
 QBA  H12  H  HCH2   0   0.232  11.7043  12.3818  32.5955
 QBA  H11  H  HCH2   0   0.247  12.7860  13.4527  31.7198
 QBA  H1   H  HCR6   0   0.280  12.3990  10.4084  33.0669
 QBA  H3   H  HCH2   0   0.266  12.2641   4.6386  36.1267
 QBA  H4   H  HCH2   0   0.240  11.0532   5.6609  35.3961
 QBA  H5   H  HCH2   0   0.238  10.0008   3.6784  36.4197
 QBA  H6   H  HCH2   0   0.232  10.7068   4.0386  37.9676
 QBA  H2   H  HCR5   0   0.280  13.3391   8.6570  38.2102
 QBA  H    H  HCR6   0   0.278  14.3083  11.1554  37.6080
 QBA  H9   H  HCH3   0   0.259  15.4006  14.5408  37.0668
 QBA  H8   H  HCH3   0   0.227  14.2466  13.4568  37.8694
 QBA  H10  H  HCH3   0   0.229  15.8632  12.8674  37.4249

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    1.520  0.020  1.520
 QBA  C13  O4   single    1.427  0.020  1.427
 QBA  C14  C15  single    1.516  0.020  1.516
 QBA  O4   C    single    1.351  0.020  1.351
 QBA  C18  O6   single    1.412  0.020  1.412
 QBA  C5   C    aromatic  1.379  0.020  1.379
 QBA  C5   C4   aromatic  1.394  0.020  1.394
 QBA  O6   C17  single    1.347  0.020  1.347
 QBA  C    C1   aromatic  1.424  0.020  1.424
 QBA  C15  O5   single    1.420  0.020  1.420
 QBA  S    C4   aromatic  1.727  0.020  1.727
 QBA  S    C6   aromatic  1.744  0.020  1.744
 QBA  O5   C16  single    1.343  0.020  1.343
 QBA  C4   C3   aromatic  1.400  0.020  1.400
 QBA  C17  C16  aromatic  1.427  0.020  1.427
 QBA  C17  C19  aromatic  1.373  0.020  1.373
 QBA  C9   C10  single    1.518  0.020  1.518
 QBA  C9   C8   single    1.507  0.020  1.507
 QBA  O2   C11  deloc     1.251  0.020  1.251
 QBA  C1   O3   single    1.346  0.020  1.346
 QBA  C1   C2   aromatic  1.376  0.020  1.376
 QBA  C16  C22  aromatic  1.379  0.020  1.379
 QBA  C10  C11  single    1.541  0.020  1.541
 QBA  O3   C12  single    1.412  0.020  1.412
 QBA  C3   C2   aromatic  1.404  0.020  1.404
 QBA  C3   C7   aromatic  1.423  0.020  1.423
 QBA  C6   C8   single    1.473  0.020  1.473
 QBA  C6   C7   aromatic  1.361  0.020  1.361
 QBA  C19  C20  aromatic  1.405  0.020  1.405
 QBA  C11  O1   deloc     1.244  0.020  1.244
 QBA  C8   O    double    1.216  0.020  1.216
 QBA  C22  C21  aromatic  1.396  0.020  1.396
 QBA  C20  C21  aromatic  1.397  0.020  1.397
 QBA  C20  C24  aromatic  1.422  0.020  1.422
 QBA  C21  S1   aromatic  1.728  0.020  1.728
 QBA  C24  C23  aromatic  1.360  0.020  1.360
 QBA  S1   C23  aromatic  1.744  0.020  1.744
 QBA  C23  C25  single    1.471  0.020  1.471
 QBA  O8   C28  deloc     1.251  0.020  1.251
 QBA  C25  O7   double    1.218  0.020  1.218
 QBA  C25  C26  single    1.509  0.020  1.509
 QBA  C28  O9   deloc     1.244  0.020  1.244
 QBA  C28  C27  single    1.540  0.020  1.540
 QBA  C26  C27  single    1.520  0.020  1.520
 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  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   116.87  3.000
 QBA  C27  C28  O8   116.10  3.000
 QBA  O9   C28  O8   127.03  3.000
 QBA  H25  C27  H26  105.51  3.000
 QBA  H25  C27  C26  109.70  3.000
 QBA  H26  C27  C26  110.31  3.000
 QBA  H25  C27  C28  109.79  3.000
 QBA  H26  C27  C28  108.84  3.000
 QBA  C26  C27  C28  112.45  3.000
 QBA  H24  C26  H23  106.07  3.000
 QBA  H24  C26  C25  106.77  3.000
 QBA  H23  C26  C25  111.66  3.000
 QBA  H24  C26  C27  110.27  3.000
 QBA  H23  C26  C27  109.91  3.000
 QBA  C25  C26  C27  111.96  3.000
 QBA  C23  C25  O7   119.45  3.000
 QBA  O7   C25  C26  120.95  3.000
 QBA  C23  C25  C26  119.47  3.000
 QBA  S1   C23  C24  111.80  3.000
 QBA  S1   C23  C25  122.96  3.000
 QBA  C24  C23  C25  125.18  3.000
 QBA  H22  C24  C20  122.95  3.000
 QBA  H22  C24  C23  123.75  3.000
 QBA  C20  C24  C23  113.25  3.000
 QBA  C21  C20  C19  119.45  3.000
 QBA  C21  C20  C24  112.11  3.000
 QBA  C19  C20  C24  128.39  3.000
 QBA  H20  C19  C17  121.73  3.000
 QBA  H20  C19  C20  118.65  3.000
 QBA  C17  C19  C20  119.57  3.000
 QBA  C16  C17  O6   114.81  3.000
 QBA  C16  C17  C19  120.31  3.000
 QBA  O6   C17  C19  124.88  3.000
 QBA  C18  O6   C17  117.68  3.000
 QBA  H18  C18  H17  108.66  3.000
 QBA  H18  C18  H19  108.76  3.000
 QBA  H17  C18  H19  108.88  3.000
 QBA  H18  C18  O6   112.03  3.000
 QBA  H17  C18  O6   111.83  3.000
 QBA  H19  C18  O6   106.57  3.000
 QBA  C21  S1   C23   91.42  3.000
 QBA  C22  C21  S1   126.90  3.000
 QBA  S1   C21  C20  111.42  3.000
 QBA  C22  C21  C20  121.61  3.000
 QBA  H21  C22  C16  121.41  3.000
 QBA  H21  C22  C21  120.09  3.000
 QBA  C16  C22  C21  118.48  3.000
 QBA  O5   C16  C22  124.82  3.000
 QBA  C22  C16  C17  120.53  3.000
 QBA  O5   C16  C17  114.64  3.000
 QBA  C15  O5   C16  120.39  3.000
 QBA  H16  C15  H15  107.00  3.000
 QBA  H16  C15  C14  110.33  3.000
 QBA  H15  C15  C14  109.96  3.000
 QBA  H16  C15  O5   109.70  3.000
 QBA  H15  C15  O5   111.28  3.000
 QBA  C14  C15  O5   108.56  3.000
 QBA  H14  C14  H13  106.37  3.000
 QBA  H14  C14  C13  107.76  3.000
 QBA  H13  C14  C13  110.08  3.000
 QBA  H14  C14  C15  110.24  3.000
 QBA  H13  C14  C15  107.76  3.000
 QBA  C13  C14  C15  114.35  3.000
 QBA  H11  C13  H12  107.15  3.000
 QBA  H11  C13  O4   106.67  3.000
 QBA  H12  C13  O4   111.30  3.000
 QBA  H11  C13  C14  109.55  3.000
 QBA  H12  C13  C14  110.47  3.000
 QBA  O4   C13  C14  111.52  3.000
 QBA  C    O4   C13  119.23  3.000
 QBA  C1   C    C5   120.53  3.000
 QBA  C1   C    O4   116.17  3.000
 QBA  C5   C    O4   123.28  3.000
 QBA  H1   C5   C4   120.58  3.000
 QBA  H1   C5   C    120.75  3.000
 QBA  C4   C5   C    118.67  3.000
 QBA  C3   C4   S    111.49  3.000
 QBA  C3   C4   C5   121.45  3.000
 QBA  S    C4   C5   127.06  3.000
 QBA  C6   S    C4    91.36  3.000
 QBA  C7   C6   C8   125.18  3.000
 QBA  C7   C6   S    111.96  3.000
 QBA  C8   C6   S    122.85  3.000
 QBA  O    C8   C9   121.32  3.000
 QBA  O    C8   C6   119.33  3.000
 QBA  C9   C8   C6   119.20  3.000
 QBA  H4   C9   H3   105.79  3.000
 QBA  H4   C9   C10  110.10  3.000
 QBA  H3   C9   C10  110.36  3.000
 QBA  H4   C9   C8   111.44  3.000
 QBA  H3   C9   C8   106.34  3.000
 QBA  C10  C9   C8   112.53  3.000
 QBA  H6   C10  H5   105.32  3.000
 QBA  H6   C10  C11  108.96  3.000
 QBA  H5   C10  C11  109.19  3.000
 QBA  H6   C10  C9   110.52  3.000
 QBA  H5   C10  C9   109.42  3.000
 QBA  C11  C10  C9   113.13  3.000
 QBA  O1   C11  O2   126.94  3.000
 QBA  O1   C11  C10  116.46  3.000
 QBA  O2   C11  C10  116.60  3.000
 QBA  H2   C7   C3   123.48  3.000
 QBA  H2   C7   C6   123.38  3.000
 QBA  C3   C7   C6   113.14  3.000
 QBA  C2   C3   C7   128.47  3.000
 QBA  C7   C3   C4   112.04  3.000
 QBA  C2   C3   C4   119.48  3.000
 QBA  H    C2   C1   121.69  3.000
 QBA  H    C2   C3   118.72  3.000
 QBA  C1   C2   C3   119.57  3.000
 QBA  O3   C1   C2   124.80  3.000
 QBA  C2   C1   C    120.26  3.000
 QBA  O3   C1   C    114.92  3.000
 QBA  C12  O3   C1   117.91  3.000
 QBA  H10  C12  H8   108.67  3.000
 QBA  H10  C12  H9   108.76  3.000
 QBA  H8   C12  H9   108.94  3.000
 QBA  H10  C12  O3   112.04  3.000
 QBA  H8   C12  O3   111.79  3.000
 QBA  H9   C12  O3   106.54  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  Var_01    C24  C23  C25  C26  -174.32  30.0  1
 QBA  Var_02    C16  C17  O6   C18   178.03  30.0  2
 QBA  Var_03    C5   C    O4   C13    47.42  30.0  2
 QBA  Var_04    C9   C8   C6   S      10.40  30.0  2
 QBA  Var_05    C23  C25  C26  C27  -134.04  30.0  2
 QBA  Var_06    C14  C15  O5   C16   145.05  30.0  1
 QBA  Var_07    C10  C9   C8   C6   -143.82  30.0  1
 QBA  Var_08    H19  C18  O6   C17  -178.93  30.0  3
 QBA  Var_09    H12  C13  O4   C     -25.75  30.0  1
 QBA  Var_10    H9   C12  O3   C1   -176.43  30.0  3
 QBA  Var_11    C26  C27  C28  O8     -8.35  30.0  3
 QBA  Var_12    C25  C26  C27  C28    58.22  30.0  1
 QBA  Var_13    C13  C14  C15  O5    -59.17  30.0  2
 QBA  Var_14    O4   C13  C14  C15   -59.78  30.0  1
 QBA  Var_15    C11  C10  C9   C8     61.03  30.0  3
 QBA  Var_16    O2   C11  C10  C9     -3.10  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-6  C10  0.020
 QBA  plan-6  C11  0.020
 QBA  plan-6  O2   0.020
 QBA  plan-6  O1   0.020

