# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 13:02:43 2021
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[6-(3-{[2-(3-carboxypropanoyl)-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: COc1cc2sc(cc2cc1OCCCOc3cc4sc(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
 QB1  QB1  '4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-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_QB1
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
 QB1  O7   O  O     0  -0.434  14.5034   9.4421  40.7670
 QB1  C23  C  C     0   0.560  14.1718   9.1604  41.8921
 QB1  O8   O  OH1   0  -0.594  14.7351   8.1824  42.5917
 QB1  C22  C  CH2   0  -0.582  13.1126   9.8862  42.6772
 QB1  C21  C  CH2   0  -0.584  12.2382  10.7377  41.7795
 QB1  C20  C  C     0   0.384  11.4540   9.9092  40.7882
 QB1  O6   O  O     0  -0.401  11.2367   8.7303  40.9811
 QB1  C19  C  CR5   0  -0.293  10.9489  10.5691  39.5815
 QB1  S1   S  S2    0   0.212  11.1932  12.2673  39.2767
 QB1  C24  C  CR15  0  -0.195  10.3172   9.9460  38.5484
 QB1  C25  C  CR56  0   0.232  10.0255  10.8225  37.4681
 QB1  C18  C  CR56  0  -0.223  10.4632  12.1283  37.7203
 QB1  C17  C  CR16  0  -0.367  10.3279  13.1411  36.7739
 QB1  C26  C  CR16  0  -0.479   9.4152  10.5280  36.2390
 QB1  C27  C  CR6   0   0.307   9.2868  11.5170  35.2913
 QB1  O9   O  O2    0  -0.470   8.7632  11.3394  34.0646
 QB1  C28  C  CH3   0  -0.444   8.3845  10.0301  33.6933
 QB1  C    C  CR6   0   0.314   9.7652  12.8340  35.5546
 QB1  O    O  O2    0  -0.491   9.6203  13.7303  34.5557
 QB1  C1   C  CH2   0  -0.201  10.7054  14.6057  34.2439
 QB1  C2   C  CH2   0  -0.470  11.5848  14.0457  33.1356
 QB1  C3   C  CH2   0  -0.208  12.1297  12.6594  33.4100
 QB1  O1   O  O2    0  -0.475  12.8928  12.6927  34.6047
 QB1  C4   C  CR6   0   0.341  13.0027  11.5790  35.3519
 QB1  C15  C  CR6   0   0.325  13.6288  11.7748  36.6208
 QB1  O5   O  O2    0  -0.457  14.0178  13.0334  36.8662
 QB1  C16  C  CH3   0  -0.440  14.7029  13.2964  38.0746
 QB1  C14  C  CR16  0  -0.413  13.7864  10.7258  37.5016
 QB1  C13  C  CR56  0  -0.230  13.2820   9.4740  37.1440
 QB1  C6   C  CR56  0   0.236  12.6633   9.2674  35.9055
 QB1  C5   C  CR16  0  -0.436  12.5544  10.3332  34.9944
 QB1  S    S  S2    0   0.239  13.2602   8.0500  38.1219
 QB1  C8   C  CR5   0  -0.287  12.3769   7.1927  36.8946
 QB1  C7   C  CR15  0  -0.191  12.1441   7.9511  35.7860
 QB1  C9   C  C     0   0.414  11.9534   5.8335  37.2016
 QB1  O2   O  O     0  -0.426  12.2940   5.3107  38.2473
 QB1  C10  C  CH2   0  -0.577  11.1058   5.0952  36.1932
 QB1  C11  C  CH2   0  -0.587  10.0913   4.1840  36.8581
 QB1  C12  C  C     0   0.551   9.1068   4.9635  37.6881
 QB1  O3   O  O     0  -0.420   9.1297   6.1604  37.8316
 QB1  O4   O  OH1   0  -0.599   8.1957   4.1769  38.2501
 QB1  H12  H  HOH1  0   0.478  15.4347   7.7633  42.0684
 QB1  H20  H  HCH2  0   0.281  12.5244   9.1745  43.2570
 QB1  H21  H  HCH2  0   0.303  13.6196  10.5239  43.4074
 QB1  H19  H  HCH2  0   0.264  12.8421  11.4885  41.2665
 QB1  H18  H  HCH2  0   0.302  11.5181  11.2955  42.3873
 QB1  H23  H  HCR5  0   0.284  10.0985   8.8863  38.5424
 QB1  H17  H  HCR6  0   0.278  10.6805  14.1408  36.9888
 QB1  H24  H  HCR6  0   0.365   9.0932   9.5134  36.0456
 QB1  H25  H  HCH3  0   0.257   8.0536  10.0837  32.6593
 QB1  H26  H  HCH3  0   0.237   9.2237   9.3317  33.7604
 QB1  H27  H  HCH3  0   0.225   7.5632   9.6523  34.3077
 QB1  H    H  HCH2  0   0.234  11.3012  14.8301  35.1297
 QB1  H1   H  HCH2  0   0.250  10.2576  15.5433  33.9140
 QB1  H3   H  HCH2  0   0.245  12.3998  14.7554  32.9687
 QB1  H2   H  HCH2  0   0.247  11.0216  13.9955  32.2006
 QB1  H5   H  HCH2  0   0.230  11.2971  11.9570  33.4887
 QB1  H4   H  HCH2  0   0.245  12.7540  12.3228  32.5759
 QB1  H14  H  HCH3  0   0.262  14.9337  14.3587  38.0743
 QB1  H15  H  HCH3  0   0.224  14.0856  13.0684  38.9468
 QB1  H16  H  HCH3  0   0.228  15.6368  12.7316  38.1420
 QB1  H13  H  HCR6  0   0.282  14.2447  10.8651  38.4708
 QB1  H6   H  HCR6  0   0.271  12.1006  10.1486  34.0302
 QB1  H7   H  HCR5  0   0.243  11.6084   7.6005  34.9141
 QB1  H9   H  HCH2  0   0.290  11.7818   4.4967  35.5750
 QB1  H8   H  HCH2  0   0.274  10.6052   5.7880  35.5186
 QB1  H11  H  HCH2  0   0.296   9.5427   3.6175  36.1017
 QB1  H10  H  HCH2  0   0.284  10.5785   3.4412  37.4937
 QB1  H22  H  HOH1  0   0.478   7.5791   4.7072  38.7768

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
 QB1  C3   C2   single    1.515  0.020  1.515
 QB1  C3   O1   single    1.418  0.020  1.418
 QB1  C2   C1   single    1.522  0.020  1.522
 QB1  O1   C4   single    1.346  0.020  1.346
 QB1  C28  O9   single    1.413  0.020  1.413
 QB1  O9   C27  single    1.346  0.020  1.346
 QB1  C5   C4   aromatic  1.371  0.020  1.371
 QB1  C5   C6   aromatic  1.406  0.020  1.406
 QB1  C1   O    single    1.429  0.020  1.429
 QB1  C4   C15  aromatic  1.428  0.020  1.428
 QB1  O    C    single    1.350  0.020  1.350
 QB1  C6   C7   aromatic  1.420  0.020  1.420
 QB1  C6   C13  aromatic  1.400  0.020  1.400
 QB1  C7   C8   aromatic  1.363  0.020  1.363
 QB1  C27  C    aromatic  1.426  0.020  1.426
 QB1  C27  C26  aromatic  1.376  0.020  1.376
 QB1  O3   C12  double    1.206  0.020  1.206
 QB1  C10  C11  single    1.517  0.020  1.517
 QB1  C10  C9   single    1.510  0.020  1.510
 QB1  C    C17  aromatic  1.377  0.020  1.377
 QB1  C15  O5   single    1.340  0.020  1.340
 QB1  C15  C14  aromatic  1.379  0.020  1.379
 QB1  O5   C16  single    1.414  0.020  1.414
 QB1  C11  C12  single    1.505  0.020  1.505
 QB1  C12  O4   single    1.328  0.020  1.328
 QB1  C8   C9   single    1.456  0.020  1.456
 QB1  C8   S    aromatic  1.738  0.020  1.738
 QB1  C26  C25  aromatic  1.403  0.020  1.403
 QB1  C13  C14  aromatic  1.396  0.020  1.396
 QB1  C13  S    aromatic  1.728  0.020  1.728
 QB1  C9   O2   double    1.218  0.020  1.218
 QB1  C17  C18  aromatic  1.393  0.020  1.393
 QB1  C25  C18  aromatic  1.400  0.020  1.400
 QB1  C25  C24  aromatic  1.421  0.020  1.421
 QB1  C18  S1   aromatic  1.725  0.020  1.725
 QB1  C24  C19  aromatic  1.362  0.020  1.362
 QB1  S1   C19  aromatic  1.742  0.020  1.742
 QB1  C19  C20  single    1.465  0.020  1.465
 QB1  O7   C23  double    1.206  0.020  1.206
 QB1  C20  O6   double    1.214  0.020  1.214
 QB1  C20  C21  single    1.511  0.020  1.511
 QB1  C23  O8   single    1.328  0.020  1.328
 QB1  C23  C22  single    1.505  0.020  1.505
 QB1  C21  C22  single    1.515  0.020  1.515
 QB1  O8   H12  single    0.850  0.020  0.980
 QB1  C22  H20  single    0.970  0.020  1.090
 QB1  C22  H21  single    0.970  0.020  1.090
 QB1  C21  H19  single    0.970  0.020  1.090
 QB1  C21  H18  single    0.970  0.020  1.090
 QB1  C24  H23  single    0.930  0.020  1.080
 QB1  C17  H17  single    0.930  0.020  1.080
 QB1  C26  H24  single    0.930  0.020  1.080
 QB1  C28  H25  single    0.970  0.020  1.090
 QB1  C28  H26  single    0.970  0.020  1.090
 QB1  C28  H27  single    0.970  0.020  1.090
 QB1  C1   H    single    0.970  0.020  1.090
 QB1  C1   H1   single    0.970  0.020  1.090
 QB1  C2   H3   single    0.970  0.020  1.090
 QB1  C2   H2   single    0.970  0.020  1.090
 QB1  C3   H5   single    0.970  0.020  1.090
 QB1  C3   H4   single    0.970  0.020  1.090
 QB1  C16  H14  single    0.970  0.020  1.090
 QB1  C16  H15  single    0.970  0.020  1.090
 QB1  C16  H16  single    0.970  0.020  1.090
 QB1  C14  H13  single    0.930  0.020  1.080
 QB1  C5   H6   single    0.930  0.020  1.080
 QB1  C7   H7   single    0.930  0.020  1.080
 QB1  C10  H9   single    0.970  0.020  1.090
 QB1  C10  H8   single    0.970  0.020  1.090
 QB1  C11  H11  single    0.970  0.020  1.090
 QB1  C11  H10  single    0.970  0.020  1.090
 QB1  O4   H22  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
 QB1  C22  C23  O8   112.26  3.000
 QB1  C22  C23  O7   124.57  3.000
 QB1  O8   C23  O7   123.15  3.000
 QB1  H12  O8   C23  109.89  3.000
 QB1  H21  C22  H20  106.00  3.000
 QB1  H21  C22  C21  109.59  3.000
 QB1  H20  C22  C21  111.76  3.000
 QB1  H21  C22  C23  107.64  3.000
 QB1  H20  C22  C23  110.02  3.000
 QB1  C21  C22  C23  111.59  3.000
 QB1  H18  C21  H19  105.92  3.000
 QB1  H18  C21  C20  107.58  3.000
 QB1  H19  C21  C20  110.85  3.000
 QB1  H18  C21  C22  109.69  3.000
 QB1  H19  C21  C22  110.23  3.000
 QB1  C20  C21  C22  112.33  3.000
 QB1  C19  C20  O6   120.43  3.000
 QB1  O6   C20  C21  121.39  3.000
 QB1  C19  C20  C21  118.17  3.000
 QB1  C24  C19  S1   112.23  3.000
 QB1  S1   C19  C20  122.32  3.000
 QB1  C24  C19  C20  125.35  3.000
 QB1  C18  S1   C19   91.14  3.000
 QB1  H23  C24  C25  123.93  3.000
 QB1  H23  C24  C19  123.10  3.000
 QB1  C25  C24  C19  112.93  3.000
 QB1  C26  C25  C18  119.30  3.000
 QB1  C18  C25  C24  111.97  3.000
 QB1  C26  C25  C24  128.71  3.000
 QB1  C17  C18  C25  121.70  3.000
 QB1  C25  C18  S1   111.72  3.000
 QB1  C17  C18  S1   126.57  3.000
 QB1  H17  C17  C    121.01  3.000
 QB1  H17  C17  C18  120.36  3.000
 QB1  C    C17  C18  118.62  3.000
 QB1  H24  C26  C27  121.55  3.000
 QB1  H24  C26  C25  118.87  3.000
 QB1  C27  C26  C25  119.54  3.000
 QB1  C    C27  O9   114.89  3.000
 QB1  C    C27  C26  120.36  3.000
 QB1  O9   C27  C26  124.71  3.000
 QB1  C28  O9   C27  117.79  3.000
 QB1  H27  C28  H26  108.74  3.000
 QB1  H27  C28  H25  108.84  3.000
 QB1  H26  C28  H25  108.87  3.000
 QB1  H27  C28  O9   111.96  3.000
 QB1  H26  C28  O9   111.72  3.000
 QB1  H25  C28  O9   106.62  3.000
 QB1  O    C    C27  116.15  3.000
 QB1  C27  C    C17  120.43  3.000
 QB1  O    C    C17  123.42  3.000
 QB1  C1   O    C    119.14  3.000
 QB1  H1   C1   H    107.05  3.000
 QB1  H1   C1   C2   109.48  3.000
 QB1  H    C1   C2   110.57  3.000
 QB1  H1   C1   O    106.32  3.000
 QB1  H    C1   O    111.32  3.000
 QB1  C2   C1   O    111.87  3.000
 QB1  H2   C2   H3   106.46  3.000
 QB1  H2   C2   C3   107.36  3.000
 QB1  H3   C2   C3   110.71  3.000
 QB1  H2   C2   C1   110.01  3.000
 QB1  H3   C2   C1   107.64  3.000
 QB1  C3   C2   C1   114.38  3.000
 QB1  H4   C3   H5   106.97  3.000
 QB1  H4   C3   O1   110.01  3.000
 QB1  H5   C3   O1   111.39  3.000
 QB1  H4   C3   C2   110.39  3.000
 QB1  H5   C3   C2   109.11  3.000
 QB1  O1   C3   C2   108.95  3.000
 QB1  C4   O1   C3   119.49  3.000
 QB1  C5   C4   C15  119.96  3.000
 QB1  C15  C4   O1   114.56  3.000
 QB1  C5   C4   O1   125.48  3.000
 QB1  C14  C15  O5   124.36  3.000
 QB1  C14  C15  C4   120.88  3.000
 QB1  O5   C15  C4   114.75  3.000
 QB1  C16  O5   C15  118.16  3.000
 QB1  H16  C16  H15  109.00  3.000
 QB1  H16  C16  H14  108.87  3.000
 QB1  H15  C16  H14  108.91  3.000
 QB1  H16  C16  O5   111.74  3.000
 QB1  H15  C16  O5   111.70  3.000
 QB1  H14  C16  O5   106.53  3.000
 QB1  H13  C14  C13  119.89  3.000
 QB1  H13  C14  C15  121.54  3.000
 QB1  C13  C14  C15  118.50  3.000
 QB1  S    C13  C6   111.94  3.000
 QB1  S    C13  C14  126.77  3.000
 QB1  C6   C13  C14  121.24  3.000
 QB1  C7   C6   C5   128.29  3.000
 QB1  C7   C6   C13  111.90  3.000
 QB1  C5   C6   C13  119.71  3.000
 QB1  H6   C5   C6   118.73  3.000
 QB1  H6   C5   C4   121.64  3.000
 QB1  C6   C5   C4   119.62  3.000
 QB1  C8   S    C13   90.76  3.000
 QB1  C9   C8   C7   129.86  3.000
 QB1  C9   C8   S    117.34  3.000
 QB1  C7   C8   S    112.74  3.000
 QB1  H7   C7   C8   124.04  3.000
 QB1  H7   C7   C6   123.32  3.000
 QB1  C8   C7   C6   112.63  3.000
 QB1  C10  C9   O2   121.36  3.000
 QB1  O2   C9   C8   120.03  3.000
 QB1  C10  C9   C8   118.61  3.000
 QB1  H8   C10  H9   106.38  3.000
 QB1  H8   C10  C11  110.26  3.000
 QB1  H9   C10  C11  109.41  3.000
 QB1  H8   C10  C9   111.14  3.000
 QB1  H9   C10  C9   107.33  3.000
 QB1  C11  C10  C9   112.11  3.000
 QB1  H10  C11  H11  105.91  3.000
 QB1  H10  C11  C12  108.85  3.000
 QB1  H11  C11  C12  108.77  3.000
 QB1  H10  C11  C10  111.42  3.000
 QB1  H11  C11  C10  110.10  3.000
 QB1  C12  C11  C10  111.60  3.000
 QB1  O4   C12  O3   123.40  3.000
 QB1  O4   C12  C11  112.04  3.000
 QB1  O3   C12  C11  124.56  3.000
 QB1  H22  O4   C12  110.02  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
 QB1  CONST_01  C26  C25  C24  C19   180.00   0.0  0
 QB1  CONST_02  C18  C25  C24  C19     0.00   0.0  0
 QB1  CONST_03  C17  C18  S1   C19   180.00   0.0  0
 QB1  CONST_04  C25  C18  S1   C19     0.00   0.0  0
 QB1  CONST_05  C    C17  C18  S1    180.00   0.0  0
 QB1  CONST_06  C26  C25  C18  S1    180.00   0.0  0
 QB1  CONST_07  C24  C25  C18  S1      0.00   0.0  0
 QB1  CONST_08  C25  C24  C19  S1      0.00   0.0  0
 QB1  CONST_09  C27  C26  C25  C24   180.00   0.0  0
 QB1  CONST_10  C17  C18  C25  C24   180.00   0.0  0
 QB1  CONST_11  C18  S1   C19  C24     0.00   0.0  0
 QB1  CONST_12  C    C27  C26  C25     0.00   0.0  0
 QB1  CONST_13  C    C17  C18  C25     0.00   0.0  0
 QB1  CONST_14  C27  C    C17  C18     0.00   0.0  0
 QB1  CONST_15  C27  C26  C25  C18     0.00   0.0  0
 QB1  CONST_16  C26  C27  C    C17     0.00   0.0  0
 QB1  CONST_17  C26  C25  C18  C17     0.00   0.0  0
 QB1  CONST_18  C7   C6   C5   C4    180.00   0.0  0
 QB1  CONST_19  C13  C6   C5   C4      0.00   0.0  0
 QB1  CONST_20  C13  C14  C15  C4      0.00   0.0  0
 QB1  CONST_21  C6   C5   C4   C15     0.00   0.0  0
 QB1  CONST_22  C6   C13  C14  C15     0.00   0.0  0
 QB1  CONST_23  S    C13  C14  C15   180.00   0.0  0
 QB1  CONST_24  C5   C4   C15  C14     0.00   0.0  0
 QB1  CONST_25  C5   C6   C13  C14     0.00   0.0  0
 QB1  CONST_26  C7   C6   C13  C14   180.00   0.0  0
 QB1  CONST_27  C8   S    C13  C14   180.00   0.0  0
 QB1  CONST_28  C8   C7   C6   C13     0.00   0.0  0
 QB1  CONST_29  C7   C8   S    C13     0.00   0.0  0
 QB1  CONST_30  S    C8   C7   C6      0.00   0.0  0
 QB1  CONST_31  C8   S    C13  C6      0.00   0.0  0
 QB1  CONST_32  C8   C7   C6   C5    180.00   0.0  0
 QB1  CONST_33  S    C13  C6   C5    180.00   0.0  0
 QB1  CONST_34  C7   C6   C13  S       0.00   0.0  0
 QB1  CONST_35  C25  C24  C19  C20   180.00   0.0  0
 QB1  CONST_36  C18  S1   C19  C20   180.00   0.0  0
 QB1  CONST_37  O9   C27  C26  C25   180.00   0.0  0
 QB1  CONST_38  O    C    C17  C18   180.00   0.0  0
 QB1  CONST_39  O9   C27  C    C17   180.00   0.0  0
 QB1  CONST_40  O    C    C27  C26   180.00   0.0  0
 QB1  CONST_41  C6   C5   C4   O1    180.00   0.0  0
 QB1  CONST_42  C14  C15  C4   O1    180.00   0.0  0
 QB1  CONST_43  C5   C4   C15  O5    180.00   0.0  0
 QB1  CONST_44  C13  C14  C15  O5    180.00   0.0  0
 QB1  CONST_45  C9   C8   S    C13   180.00   0.0  0
 QB1  CONST_46  C9   C8   C7   C6    180.00   0.0  0
 QB1  CONST_47  H17  C17  C18  S1      0.00   0.0  0
 QB1  CONST_48  H23  C24  C19  S1    180.00   0.0  0
 QB1  CONST_49  H24  C26  C25  C24     0.00   0.0  0
 QB1  CONST_50  H13  C14  C15  C4    180.00   0.0  0
 QB1  CONST_51  H6   C5   C4   C15   180.00   0.0  0
 QB1  CONST_52  H7   C7   C6   C13   180.00   0.0  0
 QB1  CONST_53  H12  O8   C23  O7      0.00   0.0  0
 QB1  CONST_54  H22  O4   C12  C11   180.00   0.0  0
 QB1  Var_01    C24  C19  C20  C21   174.71  30.0  1
 QB1  Var_02    C    C27  O9   C28   174.24  30.0  2
 QB1  Var_03    C5   C4   O1   C3      7.58  30.0  2
 QB1  Var_04    C14  C15  O5   C16     3.71  30.0  1
 QB1  Var_05    C10  C9   C8   S     175.99  30.0  2
 QB1  Var_06    C19  C20  C21  C22  -158.89  30.0  2
 QB1  Var_07    C2   C1   O    C      93.62  30.0  1
 QB1  Var_08    C11  C10  C9   C8   -145.11  30.0  1
 QB1  Var_09    H25  C28  O9   C27  -176.23  30.0  3
 QB1  Var_10    H5   C3   O1   C4     31.69  30.0  2
 QB1  Var_11    H14  C16  O5   C15   179.49  30.0  3
 QB1  Var_12    C21  C22  C23  O7     16.50  30.0  3
 QB1  Var_13    C20  C21  C22  C23    63.69  30.0  1
 QB1  Var_14    C3   C2   C1   O     -55.32  30.0  3
 QB1  Var_15    O1   C3   C2   C1    -58.88  30.0  2
 QB1  Var_16    C12  C11  C10  C9     62.87  30.0  3
 QB1  Var_17    O3   C12  C11  C10    -1.28  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
 QB1  plan-1  C20  0.020
 QB1  plan-1  C19  0.020
 QB1  plan-1  S1   0.020
 QB1  plan-1  C24  0.020
 QB1  plan-1  C25  0.020
 QB1  plan-1  C18  0.020
 QB1  plan-1  C17  0.020
 QB1  plan-1  C26  0.020
 QB1  plan-1  C27  0.020
 QB1  plan-1  O9   0.020
 QB1  plan-1  C    0.020
 QB1  plan-1  O    0.020
 QB1  plan-1  H23  0.020
 QB1  plan-1  H17  0.020
 QB1  plan-1  H24  0.020
 QB1  plan-2  O1   0.020
 QB1  plan-2  C4   0.020
 QB1  plan-2  C15  0.020
 QB1  plan-2  O5   0.020
 QB1  plan-2  C14  0.020
 QB1  plan-2  C13  0.020
 QB1  plan-2  C6   0.020
 QB1  plan-2  C5   0.020
 QB1  plan-2  S    0.020
 QB1  plan-2  C8   0.020
 QB1  plan-2  C7   0.020
 QB1  plan-2  C9   0.020
 QB1  plan-2  H13  0.020
 QB1  plan-2  H6   0.020
 QB1  plan-2  H7   0.020
 QB1  plan-3  C21  0.020
 QB1  plan-3  C20  0.020
 QB1  plan-3  O6   0.020
 QB1  plan-3  C19  0.020
 QB1  plan-4  C8   0.020
 QB1  plan-4  C9   0.020
 QB1  plan-4  O2   0.020
 QB1  plan-4  C10  0.020
 QB1  plan-5  O7   0.020
 QB1  plan-5  C23  0.020
 QB1  plan-5  O8   0.020
 QB1  plan-5  C22  0.020
 QB1  plan-5  H12  0.020
 QB1  plan-6  C11  0.020
 QB1  plan-6  C12  0.020
 QB1  plan-6  O3   0.020
 QB1  plan-6  O4   0.020
 QB1  plan-6  H22  0.020

