# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:28:03 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(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
 QBJ  QBJ  '4-{5-[(1Z)-3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}prop-1-en-1-yl]-6-methoxy-1-benzothiophen-2-yl}-4-oxobutanoic acid'  ligand  66  40  .  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_QBJ
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
 QBJ  O8   O  OH1   0  -0.584  43.3688   2.0332  14.9433
 QBJ  C25  C  C     0   0.540  42.4106   2.8789  15.2996
 QBJ  O7   O  O     0  -0.455  42.5554   4.0768  15.3121
 QBJ  C24  C  CH2   0  -0.563  41.1244   2.1684  15.6328
 QBJ  C23  C  CH2   0  -0.589  41.3217   0.8149  16.2977
 QBJ  C22  C  C     0   0.415  42.2038   0.9059  17.5175
 QBJ  O6   O  O     0  -0.412  42.5351   1.9781  17.9881
 QBJ  C21  C  CR5   0  -0.270  42.6728  -0.3347  18.1168
 QBJ  S1   S  S2    0   0.233  43.8425  -0.2171  19.3956
 QBJ  C26  C  CR15  0  -0.242  42.3947  -1.6214  17.7721
 QBJ  C27  C  CR56  0   0.234  43.1262  -2.5647  18.5455
 QBJ  C20  C  CR56  0  -0.208  43.9718  -1.9376  19.4694
 QBJ  C19  C  CR16  0  -0.421  44.8011  -2.6761  20.3129
 QBJ  C17  C  CR6   0   0.308  44.7786  -4.0532  20.2186
 QBJ  O5   O  O2    0  -0.457  45.5436  -4.8740  20.9532
 QBJ  C18  C  CH3   0  -0.441  46.4569  -4.2989  21.8657
 QBJ  C28  C  CR16  0  -0.420  43.0969  -3.9671  18.4772
 QBJ  C16  C  CR6   0   0.348  43.9110  -4.7082  19.2966
 QBJ  O4   O  O2    0  -0.487  43.9450  -6.0577  19.3375
 QBJ  C15  C  CH2   0  -0.259  43.7417  -6.8166  18.1449
 QBJ  C14  C  C1    0  -0.206  45.0425  -7.3640  17.6264
 QBJ  C13  C  C1    0  -0.231  45.9018  -6.6758  16.8817
 QBJ  C12  C  CR6   0  -0.083  45.7231  -5.2524  16.5117
 QBJ  C    C  CR6   0   0.369  44.8418  -4.8724  15.4680
 QBJ  O    O  O2    0  -0.459  44.2387  -5.8871  14.8295
 QBJ  C1   C  CH3   0  -0.443  43.3285  -5.5907  13.7885
 QBJ  C11  C  CR16  0  -0.309  46.3989  -4.2815  17.2132
 QBJ  C10  C  CR56  0   0.225  46.2121  -2.9258  16.9180
 QBJ  C3   C  CR56  0  -0.190  45.3158  -2.5763  15.8958
 QBJ  C2   C  CR16  0  -0.423  44.6280  -3.5380  15.1612
 QBJ  C9   C  CR15  0  -0.225  46.8092  -1.7832  17.5189
 QBJ  C4   C  CR5   0  -0.292  46.3763  -0.6163  16.9687
 QBJ  S    S  S2    0   0.255  45.2017  -0.8647  15.7044
 QBJ  C5   C  C     0   0.409  46.7232   0.7588  17.3005
 QBJ  O1   O  O     0  -0.404  46.1130   1.6819  16.7938
 QBJ  C6   C  CH2   0  -0.576  47.8854   1.0195  18.2336
 QBJ  C7   C  CH2   0  -0.580  47.5104   1.9128  19.4080
 QBJ  C8   C  C     0   0.563  46.7572   1.1793  20.4851
 QBJ  O2   O  OH1   0  -0.592  46.0188   1.9964  21.2256
 QBJ  O3   O  O     0  -0.435  46.8339  -0.0073  20.6866
 QBJ  H1   H  HOH1  0   0.476  44.2015   2.5036  14.7934
 QBJ  H2   H  HCH2  0   0.274  40.5225   2.8321  16.2516
 QBJ  H3   H  HCH2  0   0.295  40.5716   2.0269  14.6993
 QBJ  H4   H  HCH2  0   0.297  40.3503   0.4139  16.6024
 QBJ  H5   H  HCH2  0   0.276  41.7381   0.0878  15.5988
 QBJ  H6   H  HCR5  0   0.270  41.7090  -1.8977  16.9825
 QBJ  H7   H  HCR6  0   0.287  45.4588  -2.1675  21.0027
 QBJ  H8   H  HCH3  0   0.264  46.9810  -5.1242  22.3406
 QBJ  H9   H  HCH3  0   0.227  47.1866  -3.6603  21.3604
 QBJ  H10  H  HCH3  0   0.232  45.9496  -3.7121  22.6356
 QBJ  H11  H  HCR6  0   0.273  42.4235  -4.4441  17.7773
 QBJ  H12  H  HCH2  0   0.243  43.2381  -6.2276  17.3789
 QBJ  H13  H  HCH2  0   0.251  43.0706  -7.6342  18.4079
 QBJ  H14  H  H     0   0.258  45.2893  -8.3849  17.8949
 QBJ  H15  H  H     0   0.268  46.8214  -7.1572  16.5625
 QBJ  H16  H  HCH3  0   0.264  42.9677  -6.5453  13.4148
 QBJ  H17  H  HCH3  0   0.231  42.4769  -5.0071  14.1472
 QBJ  H18  H  HCH3  0   0.233  43.8080  -5.0491  12.9695
 QBJ  H19  H  HCR6  0   0.255  47.0713  -4.5702  18.0117
 QBJ  H20  H  HCR6  0   0.289  43.9496  -3.2381  14.3740
 QBJ  H21  H  HCR5  0   0.272  47.5117  -1.8398  18.3378
 QBJ  H22  H  HCH2  0   0.267  48.3485   0.1003  18.5855
 QBJ  H23  H  HCH2  0   0.295  48.6424   1.5330  17.6346
 QBJ  H24  H  HCH2  0   0.305  48.4243   2.2973  19.8713
 QBJ  H25  H  HCH2  0   0.279  46.9505   2.7886  19.0788
 QBJ  H26  H  HOH1  0   0.477  45.5898   1.5000  21.9388

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
 QBJ  O7   C25  double    1.207  0.020  1.207
 QBJ  C1   O    single    1.414  0.020  1.414
 QBJ  C25  O8   single    1.327  0.020  1.327
 QBJ  C25  C24  single    1.507  0.020  1.507
 QBJ  O    C    single    1.342  0.020  1.342
 QBJ  C24  C23  single    1.521  0.020  1.521
 QBJ  C2   C    aromatic  1.386  0.020  1.386
 QBJ  C2   C3   aromatic  1.392  0.020  1.392
 QBJ  C    C12  aromatic  1.418  0.020  1.418
 QBJ  S    C3   aromatic  1.726  0.020  1.726
 QBJ  S    C4   aromatic  1.744  0.020  1.744
 QBJ  C3   C10  aromatic  1.404  0.020  1.404
 QBJ  C23  C22  single    1.508  0.020  1.508
 QBJ  C12  C13  single    1.482  0.020  1.482
 QBJ  C12  C11  aromatic  1.375  0.020  1.375
 QBJ  C13  C14  double    1.329  0.020  1.329
 QBJ  C10  C11  aromatic  1.400  0.020  1.400
 QBJ  C10  C9   aromatic  1.422  0.020  1.422
 QBJ  O1   C5   double    1.217  0.020  1.217
 QBJ  C4   C5   single    1.456  0.020  1.456
 QBJ  C4   C9   aromatic  1.361  0.020  1.361
 QBJ  C22  O6   double    1.217  0.020  1.217
 QBJ  C22  C21  single    1.455  0.020  1.455
 QBJ  C14  C15  single    1.503  0.020  1.503
 QBJ  C15  O4   single    1.428  0.020  1.428
 QBJ  C26  C21  aromatic  1.361  0.020  1.361
 QBJ  C26  C27  aromatic  1.422  0.020  1.422
 QBJ  C5   C6   single    1.513  0.020  1.513
 QBJ  C21  S1   aromatic  1.737  0.020  1.737
 QBJ  C28  C27  aromatic  1.404  0.020  1.404
 QBJ  C28  C16  aromatic  1.372  0.020  1.372
 QBJ  C27  C20  aromatic  1.401  0.020  1.401
 QBJ  C6   C7   single    1.522  0.020  1.522
 QBJ  O4   C16  single    1.350  0.020  1.350
 QBJ  C16  C17  aromatic  1.425  0.020  1.425
 QBJ  S1   C20  aromatic  1.727  0.020  1.727
 QBJ  C20  C19  aromatic  1.395  0.020  1.395
 QBJ  C7   C8   single    1.505  0.020  1.505
 QBJ  C17  C19  aromatic  1.380  0.020  1.380
 QBJ  C17  O5   single    1.341  0.020  1.341
 QBJ  O5   C18  single    1.413  0.020  1.413
 QBJ  C8   O3   double    1.206  0.020  1.206
 QBJ  C8   O2   single    1.327  0.020  1.327
 QBJ  O8   H1   single    0.850  0.020  0.980
 QBJ  C24  H2   single    0.970  0.020  1.090
 QBJ  C24  H3   single    0.970  0.020  1.090
 QBJ  C23  H4   single    0.970  0.020  1.090
 QBJ  C23  H5   single    0.970  0.020  1.090
 QBJ  C26  H6   single    0.930  0.020  1.080
 QBJ  C19  H7   single    0.930  0.020  1.080
 QBJ  C18  H8   single    0.970  0.020  1.090
 QBJ  C18  H9   single    0.970  0.020  1.090
 QBJ  C18  H10  single    0.970  0.020  1.090
 QBJ  C28  H11  single    0.930  0.020  1.080
 QBJ  C15  H12  single    0.970  0.020  1.090
 QBJ  C15  H13  single    0.970  0.020  1.090
 QBJ  C14  H14  single    0.930  0.020  1.080
 QBJ  C13  H15  single    0.930  0.020  1.080
 QBJ  C1   H16  single    0.970  0.020  1.090
 QBJ  C1   H17  single    0.970  0.020  1.090
 QBJ  C1   H18  single    0.970  0.020  1.090
 QBJ  C11  H19  single    0.930  0.020  1.080
 QBJ  C2   H20  single    0.930  0.020  1.080
 QBJ  C9   H21  single    0.930  0.020  1.080
 QBJ  C6   H22  single    0.970  0.020  1.090
 QBJ  C6   H23  single    0.970  0.020  1.090
 QBJ  C7   H24  single    0.970  0.020  1.090
 QBJ  C7   H25  single    0.970  0.020  1.090
 QBJ  O2   H26  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
 QBJ  H1   O8   C25  110.68  3.000
 QBJ  C24  C25  O7   124.63  3.000
 QBJ  C24  C25  O8   112.05  3.000
 QBJ  O7   C25  O8   123.29  3.000
 QBJ  H3   C24  H2   106.53  3.000
 QBJ  H3   C24  C23  108.87  3.000
 QBJ  H2   C24  C23  111.45  3.000
 QBJ  H3   C24  C25  107.68  3.000
 QBJ  H2   C24  C25  108.07  3.000
 QBJ  C23  C24  C25  113.93  3.000
 QBJ  H5   C23  H4   105.84  3.000
 QBJ  H5   C23  C22  109.58  3.000
 QBJ  H4   C23  C22  108.43  3.000
 QBJ  H5   C23  C24  111.25  3.000
 QBJ  H4   C23  C24  109.43  3.000
 QBJ  C22  C23  C24  112.07  3.000
 QBJ  C21  C22  O6   120.27  3.000
 QBJ  C21  C22  C23  118.04  3.000
 QBJ  O6   C22  C23  121.69  3.000
 QBJ  C26  C21  S1   112.83  3.000
 QBJ  S1   C21  C22  117.55  3.000
 QBJ  C26  C21  C22  129.48  3.000
 QBJ  C20  S1   C21   90.83  3.000
 QBJ  H6   C26  C27  123.61  3.000
 QBJ  H6   C26  C21  123.78  3.000
 QBJ  C27  C26  C21  112.60  3.000
 QBJ  C28  C27  C20  119.46  3.000
 QBJ  C20  C27  C26  111.85  3.000
 QBJ  C28  C27  C26  128.69  3.000
 QBJ  C19  C20  C27  121.39  3.000
 QBJ  C19  C20  S1   126.72  3.000
 QBJ  C27  C20  S1   111.88  3.000
 QBJ  H7   C19  C17  121.55  3.000
 QBJ  H7   C19  C20  119.93  3.000
 QBJ  C17  C19  C20  118.50  3.000
 QBJ  C16  C17  O5   114.85  3.000
 QBJ  O5   C17  C19  124.32  3.000
 QBJ  C16  C17  C19  120.83  3.000
 QBJ  C18  O5   C17  118.24  3.000
 QBJ  H10  C18  H9   108.77  3.000
 QBJ  H10  C18  H8   108.88  3.000
 QBJ  H9   C18  H8   108.88  3.000
 QBJ  H10  C18  O5   111.92  3.000
 QBJ  H9   C18  O5   111.75  3.000
 QBJ  H8   C18  O5   106.54  3.000
 QBJ  H11  C28  C16  121.15  3.000
 QBJ  H11  C28  C27  119.00  3.000
 QBJ  C16  C28  C27  119.86  3.000
 QBJ  O4   C16  C28  124.94  3.000
 QBJ  O4   C16  C17  115.10  3.000
 QBJ  C28  C16  C17  119.94  3.000
 QBJ  C15  O4   C16  120.14  3.000
 QBJ  H13  C15  H12  106.89  3.000
 QBJ  H13  C15  C14  110.05  3.000
 QBJ  H12  C15  C14  110.75  3.000
 QBJ  H13  C15  O4   106.54  3.000
 QBJ  H12  C15  O4   111.45  3.000
 QBJ  C14  C15  O4   110.99  3.000
 QBJ  H14  C14  C13  118.63  3.000
 QBJ  H14  C14  C15  117.03  3.000
 QBJ  C13  C14  C15  124.33  3.000
 QBJ  H15  C13  C12  117.05  3.000
 QBJ  H15  C13  C14  118.85  3.000
 QBJ  C12  C13  C14  124.01  3.000
 QBJ  C11  C12  C    119.45  3.000
 QBJ  C11  C12  C13  119.44  3.000
 QBJ  C    C12  C13  121.09  3.000
 QBJ  C2   C    O    123.60  3.000
 QBJ  C2   C    C12  121.12  3.000
 QBJ  O    C    C12  115.28  3.000
 QBJ  C1   O    C    118.75  3.000
 QBJ  H18  C1   H17  108.86  3.000
 QBJ  H18  C1   H16  108.86  3.000
 QBJ  H17  C1   H16  108.86  3.000
 QBJ  H18  C1   O    111.92  3.000
 QBJ  H17  C1   O    111.83  3.000
 QBJ  H16  C1   O    106.43  3.000
 QBJ  H19  C11  C10  119.76  3.000
 QBJ  H19  C11  C12  119.54  3.000
 QBJ  C10  C11  C12  120.70  3.000
 QBJ  C9   C10  C3   112.06  3.000
 QBJ  C9   C10  C11  129.26  3.000
 QBJ  C3   C10  C11  118.68  3.000
 QBJ  S    C3   C2   126.44  3.000
 QBJ  S    C3   C10  111.71  3.000
 QBJ  C2   C3   C10  121.85  3.000
 QBJ  H20  C2   C3   120.16  3.000
 QBJ  H20  C2   C    121.66  3.000
 QBJ  C3   C2   C    118.18  3.000
 QBJ  H21  C9   C4   123.93  3.000
 QBJ  H21  C9   C10  123.44  3.000
 QBJ  C4   C9   C10  112.61  3.000
 QBJ  C5   C4   S    117.40  3.000
 QBJ  C5   C4   C9   129.92  3.000
 QBJ  S    C4   C9   112.67  3.000
 QBJ  C4   S    C3    90.93  3.000
 QBJ  C6   C5   O1   120.74  3.000
 QBJ  C6   C5   C4   119.09  3.000
 QBJ  O1   C5   C4   120.12  3.000
 QBJ  H23  C6   H22  106.22  3.000
 QBJ  H23  C6   C7   108.52  3.000
 QBJ  H22  C6   C7   110.56  3.000
 QBJ  H23  C6   C5   105.95  3.000
 QBJ  H22  C6   C5   112.39  3.000
 QBJ  C7   C6   C5   112.80  3.000
 QBJ  H25  C7   H24  105.93  3.000
 QBJ  H25  C7   C8   110.52  3.000
 QBJ  H24  C7   C8   106.62  3.000
 QBJ  H25  C7   C6   111.40  3.000
 QBJ  H24  C7   C6   109.09  3.000
 QBJ  C8   C7   C6   112.91  3.000
 QBJ  O3   C8   O2   123.23  3.000
 QBJ  O2   C8   C7   112.19  3.000
 QBJ  O3   C8   C7   124.55  3.000
 QBJ  H26  O2   C8   109.98  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
 QBJ  CONST_01  C28  C27  C26  C21   180.00   0.0  0
 QBJ  CONST_02  C20  C27  C26  C21     0.00   0.0  0
 QBJ  CONST_03  C27  C20  S1   C21     0.00   0.0  0
 QBJ  CONST_04  C19  C20  S1   C21   180.00   0.0  0
 QBJ  CONST_05  C27  C26  C21  S1      0.00   0.0  0
 QBJ  CONST_06  C26  C27  C20  S1      0.00   0.0  0
 QBJ  CONST_07  C28  C27  C20  S1    180.00   0.0  0
 QBJ  CONST_08  C17  C19  C20  S1    180.00   0.0  0
 QBJ  CONST_09  C20  S1   C21  C26     0.00   0.0  0
 QBJ  CONST_10  C16  C28  C27  C26   180.00   0.0  0
 QBJ  CONST_11  C19  C20  C27  C26   180.00   0.0  0
 QBJ  CONST_12  C17  C16  C28  C27     0.00   0.0  0
 QBJ  CONST_13  C17  C19  C20  C27     0.00   0.0  0
 QBJ  CONST_14  C16  C28  C27  C20     0.00   0.0  0
 QBJ  CONST_15  C16  C17  C19  C20     0.00   0.0  0
 QBJ  CONST_16  C28  C27  C20  C19     0.00   0.0  0
 QBJ  CONST_17  C28  C16  C17  C19     0.00   0.0  0
 QBJ  CONST_18  C3   C2   C    C12     0.00   0.0  0
 QBJ  CONST_19  C3   C10  C11  C12     0.00   0.0  0
 QBJ  CONST_20  C9   C10  C11  C12   180.00   0.0  0
 QBJ  CONST_21  S    C3   C2   C     180.00   0.0  0
 QBJ  CONST_22  C10  C3   C2   C       0.00   0.0  0
 QBJ  CONST_23  C10  C11  C12  C       0.00   0.0  0
 QBJ  CONST_24  C2   C    C12  C11     0.00   0.0  0
 QBJ  CONST_25  C2   C3   C10  C11     0.00   0.0  0
 QBJ  CONST_26  S    C3   C10  C11   180.00   0.0  0
 QBJ  CONST_27  C4   C9   C10  C11   180.00   0.0  0
 QBJ  CONST_28  C4   S    C3   C10     0.00   0.0  0
 QBJ  CONST_29  S    C4   C9   C10     0.00   0.0  0
 QBJ  CONST_30  C9   C4   S    C3      0.00   0.0  0
 QBJ  CONST_31  C4   C9   C10  C3      0.00   0.0  0
 QBJ  CONST_32  C4   S    C3   C2    180.00   0.0  0
 QBJ  CONST_33  C9   C10  C3   C2    180.00   0.0  0
 QBJ  CONST_34  S    C3   C10  C9      0.00   0.0  0
 QBJ  CONST_35  C27  C26  C21  C22   180.00   0.0  0
 QBJ  CONST_36  C20  S1   C21  C22   180.00   0.0  0
 QBJ  CONST_37  O4   C16  C28  C27   180.00   0.0  0
 QBJ  CONST_38  O5   C17  C19  C20   180.00   0.0  0
 QBJ  CONST_39  O4   C16  C17  C19   180.00   0.0  0
 QBJ  CONST_40  C28  C16  C17  O5    180.00   0.0  0
 QBJ  CONST_41  C2   C    C12  C13   180.00   0.0  0
 QBJ  CONST_42  C10  C11  C12  C13   180.00   0.0  0
 QBJ  CONST_43  C3   C2   C    O     180.00   0.0  0
 QBJ  CONST_44  C11  C12  C    O     180.00   0.0  0
 QBJ  CONST_45  C5   C4   C9   C10   180.00   0.0  0
 QBJ  CONST_46  C5   C4   S    C3    180.00   0.0  0
 QBJ  CONST_47  H6   C26  C21  S1    180.00   0.0  0
 QBJ  CONST_48  H7   C19  C20  S1      0.00   0.0  0
 QBJ  CONST_49  H11  C28  C27  C26     0.00   0.0  0
 QBJ  CONST_50  H20  C2   C    C12   180.00   0.0  0
 QBJ  CONST_51  H19  C11  C12  C     180.00   0.0  0
 QBJ  CONST_52  H21  C9   C10  C11     0.00   0.0  0
 QBJ  CONST_53  H1   O8   C25  O7      0.00   0.0  0
 QBJ  CONST_54  H26  O2   C8   C7    180.00   0.0  0
 QBJ  Var_01    C26  C21  C22  C23    -2.82  30.0  2
 QBJ  Var_02    C16  C17  O5   C18   178.33  30.0  1
 QBJ  Var_03    C    C12  C13  C14   -78.67  30.0  3
 QBJ  Var_04    C2   C    O    C1     -0.29  30.0  2
 QBJ  Var_05    O1   C5   C4   C9   -171.57  30.0  2
 QBJ  Var_06    C12  C13  C14  C15     2.90   0.0  2
 QBJ  Var_07    C21  C22  C23  C24  -169.33  30.0  3
 QBJ  Var_08    C14  C15  O4   C16   104.00  30.0  1
 QBJ  Var_09    C7   C6   C5   C4   -126.81  30.0  3
 QBJ  Var_10    H8   C18  O5   C17  -179.13  30.0  3
 QBJ  Var_11    H16  C1   O    C     179.77  30.0  3
 QBJ  Var_12    C23  C24  C25  O8     34.79  30.0  3
 QBJ  Var_13    C22  C23  C24  C25    53.71  30.0  3
 QBJ  Var_14    C13  C14  C15  O4    -82.44  30.0  1
 QBJ  Var_15    C8   C7   C6   C5     77.90  30.0  3
 QBJ  Var_16    O3   C8   C7   C6     25.46  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
 QBJ  plan-1  C22  0.020
 QBJ  plan-1  C21  0.020
 QBJ  plan-1  S1   0.020
 QBJ  plan-1  C26  0.020
 QBJ  plan-1  C27  0.020
 QBJ  plan-1  C20  0.020
 QBJ  plan-1  C19  0.020
 QBJ  plan-1  C17  0.020
 QBJ  plan-1  O5   0.020
 QBJ  plan-1  C28  0.020
 QBJ  plan-1  C16  0.020
 QBJ  plan-1  O4   0.020
 QBJ  plan-1  H6   0.020
 QBJ  plan-1  H7   0.020
 QBJ  plan-1  H11  0.020
 QBJ  plan-2  C13  0.020
 QBJ  plan-2  C12  0.020
 QBJ  plan-2  C    0.020
 QBJ  plan-2  O    0.020
 QBJ  plan-2  C11  0.020
 QBJ  plan-2  C10  0.020
 QBJ  plan-2  C3   0.020
 QBJ  plan-2  C2   0.020
 QBJ  plan-2  C9   0.020
 QBJ  plan-2  C4   0.020
 QBJ  plan-2  S    0.020
 QBJ  plan-2  C5   0.020
 QBJ  plan-2  H19  0.020
 QBJ  plan-2  H20  0.020
 QBJ  plan-2  H21  0.020
 QBJ  plan-3  C23  0.020
 QBJ  plan-3  C22  0.020
 QBJ  plan-3  O6   0.020
 QBJ  plan-3  C21  0.020
 QBJ  plan-4  C4   0.020
 QBJ  plan-4  C5   0.020
 QBJ  plan-4  O1   0.020
 QBJ  plan-4  C6   0.020
 QBJ  plan-5  O8   0.020
 QBJ  plan-5  C25  0.020
 QBJ  plan-5  O7   0.020
 QBJ  plan-5  C24  0.020
 QBJ  plan-5  H1   0.020
 QBJ  plan-6  C7   0.020
 QBJ  plan-6  C8   0.020
 QBJ  plan-6  O2   0.020
 QBJ  plan-6  O3   0.020
 QBJ  plan-6  H26  0.020
 QBJ  plan-7  C15  0.020
 QBJ  plan-7  C14  0.020
 QBJ  plan-7  C13  0.020
 QBJ  plan-7  C12  0.020
 QBJ  plan-7  H14  0.020
 QBJ  plan-7  H15  0.020

