# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 20:37:56 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12
#
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
 QZS  QZS  ~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide  ligand  76  45  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QZS
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
 QZS  C39  C  CR16  0  -0.275    9.5329   0.3550  -0.6016
 QZS  C40  C  CR16  0  -0.218   10.5703   1.1028  -1.1400
 QZS  C41  C  CR6   0  -0.205   11.8330   1.0002  -0.5805
 QZS  S44  S  S     0   1.365   13.1689   1.9587  -1.2451
 QZS  O47  O  OS    0  -0.662   14.4146   1.2243  -1.0847
 QZS  O45  O  OS    0  -0.647   12.7820   2.3897  -2.5809
 QZS  N46  N  NC2   0  -0.888   13.2277   3.1977  -0.1576
 QZS  C42  C  CR16  0  -0.210   12.0844   0.1510   0.4899
 QZS  C43  C  CR16  0  -0.258   11.0487  -0.6085   1.0013
 QZS  C38  C  CR6   0  -0.023    9.7647  -0.4987   0.4711
 QZS  C36  C  C     0   0.528    8.6856  -1.3637   1.0474
 QZS  O37  O  O     0  -0.475    8.9428  -2.4842   1.4608
 QZS  N35  N  NH1   0  -0.636    7.4608  -0.8142   1.0710
 QZS  C34  C  CH2   0  -0.351    6.2763  -1.4938   1.5380
 QZS  C32  C  CR6   0   0.124    5.2330  -1.6524   0.4590
 QZS  C33  C  CR16  0  -0.413    3.8964  -1.4730   0.7738
 QZS  C31  C  CR16  0  -0.319    5.5897  -2.0089  -0.8415
 QZS  C30  C  CR16  0  -0.225    4.6041  -2.1798  -1.7974
 QZS  C29  C  CR16  0  -0.395    3.2587  -2.0053  -1.4892
 QZS  C28  C  CR6   0   0.406    2.9026  -1.6522  -0.1912
 QZS  O27  O  O2    0  -0.476    1.6358  -1.4560   0.2252
 QZS  C27  C  CH2   0  -0.176    0.5805  -1.5952  -0.7083
 QZS  C26  C  CH2   0  -0.475   -0.7199  -1.3456   0.0287
 QZS  C25  C  CH2   0  -0.288   -1.8991  -1.5018  -0.9208
 QZS  N24  N  NR5   0  -0.255   -3.1628  -1.2472  -0.2577
 QZS  C20  C  CR15  0  -0.085   -3.9465  -0.1596  -0.3449
 QZS  N23  N  N     0  -0.105   -3.6631  -2.1206   0.5953
 QZS  N22  N  N     0  -0.314   -4.7599  -1.6332   1.0660
 QZS  C21  C  CR5   0   0.146   -4.9817  -0.4183   0.5168
 QZS  C50  C  CH2   0  -0.540   -6.1877   0.4014   0.8198
 QZS  C51  C  CH2   0  -0.173   -7.4288  -0.2296   0.2129
 QZS  OB   O  O2    0  -0.454   -8.5297   0.6259   0.4945
 QZS  C8   C  CR6   0   0.470   -9.7461   0.2702   0.0923
 QZS  C9   C  CR16  0  -0.446  -10.0501  -0.9051  -0.5487
 QZS  C10  C  CR6   0   0.128  -11.3902  -1.1364  -0.9088
 QZS  C    C  C1    0   0.108  -11.7812  -2.3801  -1.6091
 QZS  O    O  O     0  -0.368  -11.0119  -3.2585  -1.9144
 QZS  N11  N  N     0  -0.465  -12.3741  -0.3073  -0.6709
 QZS  C7   C  CR66  0   0.153  -12.0950   0.8500  -0.0435
 QZS  C6   C  CR66  0  -0.001  -10.7863   1.2102   0.3642
 QZS  C5   C  CR16  0  -0.347  -10.5562   2.4441   0.9974
 QZS  C4   C  CR16  0  -0.239  -11.6208   3.2886   1.2072
 QZS  C3   C  CR16  0  -0.351  -12.9221   2.9535   0.8187
 QZS  C2   C  CR6   0   0.286  -13.1897   1.7425   0.2013
 QZS  N    N  NH2   0  -0.844  -14.4453   1.3537  -0.1427
 QZS  H1   H  HCR6  0   0.276    8.5528   0.4285  -1.0550
 QZS  H2   H  HCR6  0   0.291   10.3843   1.7474  -1.9876
 QZS  H3   H  HNC2  0   0.422   14.1239   3.6756  -0.1797
 QZS  H4   H  HNC2  0   0.418   12.4695   3.8618  -0.2753
 QZS  H5   H  HCR6  0   0.290   13.0735   0.0714   0.9199
 QZS  H6   H  HCR6  0   0.277   11.2381  -1.2836   1.8246
 QZS  H7   H  HNH1  0   0.413    7.3547   0.1537   0.8117
 QZS  H8   H  HCH2  0   0.275    6.5757  -2.4724   1.9133
 QZS  H9   H  HCH2  0   0.270    5.8553  -0.9474   2.3844
 QZS  H10  H  HCR6  0   0.258    3.6065  -1.1854   1.7783
 QZS  H11  H  HCR6  0   0.247    6.6292  -2.1513  -1.1079
 QZS  H12  H  HCR6  0   0.260    4.8784  -2.4549  -2.8077
 QZS  H13  H  HCR6  0   0.279    2.5187  -2.1432  -2.2653
 QZS  H14  H  HCH2  0   0.230    0.6993  -0.8801  -1.5307
 QZS  H15  H  HCH2  0   0.229    0.5820  -2.6014  -1.1431
 QZS  H16  H  HCH2  0   0.256   -0.8167  -2.0564   0.8519
 QZS  H17  H  HCH2  0   0.255   -0.7210  -0.3389   0.4532
 QZS  H18  H  HCH2  0   0.275   -1.8290  -0.8012  -1.7517
 QZS  H19  H  HCH2  0   0.281   -1.9358  -2.5071  -1.3407
 QZS  H20  H  HCR5  0   0.309   -3.7236   0.6768  -0.9855
 QZS  H21  H  HCH2  0   0.267   -6.3172   0.4920   1.9007
 QZS  H22  H  HCH2  0   0.267   -6.0504   1.4077   0.4213
 QZS  H23  H  HCH2  0   0.243   -7.3128  -0.3451  -0.8695
 QZS  H24  H  HCH2  0   0.242   -7.5986  -1.2207   0.6443
 QZS  H25  H  HCR6  0   0.295   -9.3038  -1.6518  -0.7810
 QZS  H26  H  H     0   0.211  -12.8596  -2.4379  -1.8344
 QZS  H27  H  HCR6  0   0.254   -9.5623   2.7309   1.3080
 QZS  H28  H  HCR6  0   0.261  -11.4539   4.2437   1.6889
 QZS  H29  H  HCR6  0   0.262  -13.7322   3.6472   1.0069
 QZS  H30  H  HNH2  0   0.389  -14.5268   0.5826  -0.7844
 QZS  H31  H  HNH2  0   0.389  -15.1510   2.0643  -0.2352

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
 QZS  O47  S44  double    1.455  0.020  1.455
 QZS  N46  S44  single    1.650  0.020  1.650
 QZS  C42  C43  aromatic  1.382  0.020  1.382
 QZS  C42  C41  aromatic  1.389  0.020  1.389
 QZS  C43  C38  aromatic  1.393  0.020  1.393
 QZS  S44  C41  single    1.773  0.020  1.773
 QZS  S44  O45  double    1.456  0.020  1.456
 QZS  C41  C40  aromatic  1.385  0.020  1.385
 QZS  O37  C36  double    1.222  0.020  1.222
 QZS  C38  C36  single    1.498  0.020  1.498
 QZS  C38  C39  aromatic  1.390  0.020  1.390
 QZS  C36  N35  single    1.343  0.020  1.343
 QZS  C40  C39  aromatic  1.388  0.020  1.388
 QZS  C34  N35  single    1.443  0.020  1.443
 QZS  C34  C32  single    1.509  0.020  1.509
 QZS  C33  C32  aromatic  1.385  0.020  1.385
 QZS  C33  C28  aromatic  1.397  0.020  1.397
 QZS  O27  C27  single    1.416  0.020  1.416
 QZS  O27  C28  single    1.348  0.020  1.348
 QZS  C32  C31  aromatic  1.395  0.020  1.395
 QZS  C26  C27  single    1.515  0.020  1.515
 QZS  C26  C25  single    1.522  0.020  1.522
 QZS  C28  C29  aromatic  1.391  0.020  1.391
 QZS  N23  N22  aromatic  1.289  0.020  1.289
 QZS  N23  N24  aromatic  1.319  0.020  1.319
 QZS  N22  C21  aromatic  1.352  0.020  1.352
 QZS  C31  C30  aromatic  1.384  0.020  1.384
 QZS  C25  N24  single    1.450  0.020  1.450
 QZS  N24  C20  aromatic  1.343  0.020  1.343
 QZS  C29  C30  aromatic  1.391  0.020  1.391
 QZS  C21  C20  aromatic  1.372  0.020  1.372
 QZS  C21  C50  single    1.489  0.020  1.489
 QZS  C50  C51  single    1.519  0.020  1.519
 QZS  C51  OB   single    1.422  0.020  1.422
 QZS  OB   C8   single    1.330  0.020  1.330
 QZS  C5   C4   aromatic  1.375  0.020  1.375
 QZS  C5   C6   aromatic  1.406  0.020  1.406
 QZS  C8   C6   aromatic  1.428  0.020  1.428
 QZS  C8   C9   aromatic  1.373  0.020  1.373
 QZS  C4   C3   aromatic  1.399  0.020  1.399
 QZS  C6   C7   aromatic  1.417  0.020  1.417
 QZS  C9   C10  aromatic  1.407  0.020  1.407
 QZS  C3   C2   aromatic  1.385  0.020  1.385
 QZS  C7   C2   aromatic  1.433  0.020  1.433
 QZS  C7   N11  aromatic  1.346  0.020  1.346
 QZS  C10  N11  aromatic  1.309  0.020  1.309
 QZS  C10  C    single    1.480  0.020  1.480
 QZS  O    C    double    1.207  0.020  1.207
 QZS  C2   N    single    1.359  0.020  1.359
 QZS  C39  H1   single    0.930  0.020  1.080
 QZS  C40  H2   single    0.930  0.020  1.080
 QZS  N46  H3   single    0.890  0.020  1.040
 QZS  N46  H4   single    0.890  0.020  1.040
 QZS  C42  H5   single    0.930  0.020  1.080
 QZS  C43  H6   single    0.930  0.020  1.080
 QZS  N35  H7   single    0.860  0.020  1.020
 QZS  C34  H8   single    0.970  0.020  1.090
 QZS  C34  H9   single    0.970  0.020  1.090
 QZS  C33  H10  single    0.930  0.020  1.080
 QZS  C31  H11  single    0.930  0.020  1.080
 QZS  C30  H12  single    0.930  0.020  1.080
 QZS  C29  H13  single    0.930  0.020  1.080
 QZS  C27  H14  single    0.970  0.020  1.090
 QZS  C27  H15  single    0.970  0.020  1.090
 QZS  C26  H16  single    0.970  0.020  1.090
 QZS  C26  H17  single    0.970  0.020  1.090
 QZS  C25  H18  single    0.970  0.020  1.090
 QZS  C25  H19  single    0.970  0.020  1.090
 QZS  C20  H20  single    0.930  0.020  1.080
 QZS  C50  H21  single    0.970  0.020  1.090
 QZS  C50  H22  single    0.970  0.020  1.090
 QZS  C51  H23  single    0.970  0.020  1.090
 QZS  C51  H24  single    0.970  0.020  1.090
 QZS  C9   H25  single    0.930  0.020  1.080
 QZS  C    H26  single    0.930  0.020  1.080
 QZS  C5   H27  single    0.930  0.020  1.080
 QZS  C4   H28  single    0.930  0.020  1.080
 QZS  C3   H29  single    0.930  0.020  1.080
 QZS  N    H30  single    0.890  0.020  1.040
 QZS  N    H31  single    0.890  0.020  1.040

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
 QZS  H1   C39  C38  121.05  3.000
 QZS  H1   C39  C40  118.55  3.000
 QZS  C38  C39  C40  120.37  3.000
 QZS  H2   C40  C41  121.18  3.000
 QZS  H2   C40  C39  119.80  3.000
 QZS  C41  C40  C39  119.01  3.000
 QZS  C42  C41  S44  118.87  3.000
 QZS  S44  C41  C40  119.70  3.000
 QZS  C42  C41  C40  121.44  3.000
 QZS  N46  S44  O45  113.08  3.000
 QZS  O45  S44  O47  118.56  3.000
 QZS  N46  S44  O47  106.01  3.000
 QZS  O45  S44  C41  107.68  3.000
 QZS  N46  S44  C41  100.71  3.000
 QZS  O47  S44  C41  109.32  3.000
 QZS  H4   N46  H3   110.41  3.000
 QZS  H4   N46  S44  112.86  3.000
 QZS  H3   N46  S44  111.75  3.000
 QZS  H5   C42  C43  119.85  3.000
 QZS  H5   C42  C41  121.12  3.000
 QZS  C43  C42  C41  119.03  3.000
 QZS  H6   C43  C38  120.02  3.000
 QZS  H6   C43  C42  119.56  3.000
 QZS  C38  C43  C42  120.42  3.000
 QZS  C36  C38  C43  118.15  3.000
 QZS  C36  C38  C39  122.08  3.000
 QZS  C43  C38  C39  119.70  3.000
 QZS  N35  C36  O37  124.16  3.000
 QZS  N35  C36  C38  115.31  3.000
 QZS  O37  C36  C38  120.53  3.000
 QZS  H7   N35  C34  116.69  3.000
 QZS  H7   N35  C36  118.99  3.000
 QZS  C34  N35  C36  124.17  3.000
 QZS  H9   C34  H8   106.75  3.000
 QZS  H9   C34  C32  109.89  3.000
 QZS  H8   C34  C32  109.98  3.000
 QZS  H9   C34  N35  109.37  3.000
 QZS  H8   C34  N35  107.98  3.000
 QZS  C32  C34  N35  112.67  3.000
 QZS  C31  C32  C33  119.46  3.000
 QZS  C31  C32  C34  121.11  3.000
 QZS  C33  C32  C34  119.41  3.000
 QZS  H10  C33  C28  118.94  3.000
 QZS  H10  C33  C32  120.20  3.000
 QZS  C28  C33  C32  120.86  3.000
 QZS  H11  C31  C30  119.85  3.000
 QZS  H11  C31  C32  120.58  3.000
 QZS  C30  C31  C32  119.57  3.000
 QZS  H12  C30  C29  118.93  3.000
 QZS  H12  C30  C31  119.72  3.000
 QZS  C29  C30  C31  121.35  3.000
 QZS  H13  C29  C28  121.79  3.000
 QZS  H13  C29  C30  119.13  3.000
 QZS  C28  C29  C30  119.08  3.000
 QZS  O27  C28  C29  124.44  3.000
 QZS  C29  C28  C33  119.67  3.000
 QZS  O27  C28  C33  115.89  3.000
 QZS  C27  O27  C28  118.86  3.000
 QZS  H15  C27  H14  107.52  3.000
 QZS  H15  C27  C26  110.20  3.000
 QZS  H14  C27  C26  110.51  3.000
 QZS  H15  C27  O27  110.54  3.000
 QZS  H14  C27  O27  110.47  3.000
 QZS  C26  C27  O27  107.63  3.000
 QZS  H17  C26  H16  107.87  3.000
 QZS  H17  C26  C25  109.64  3.000
 QZS  H16  C26  C25  109.56  3.000
 QZS  H17  C26  C27  109.98  3.000
 QZS  H16  C26  C27  109.60  3.000
 QZS  C25  C26  C27  110.16  3.000
 QZS  H19  C25  H18  107.55  3.000
 QZS  H19  C25  N24  107.99  3.000
 QZS  H18  C25  N24  106.98  3.000
 QZS  H19  C25  C26  111.17  3.000
 QZS  H18  C25  C26  111.10  3.000
 QZS  N24  C25  C26  111.84  3.000
 QZS  N23  N24  C20  110.89  3.000
 QZS  C20  N24  C25  128.39  3.000
 QZS  N23  N24  C25  120.67  3.000
 QZS  H20  C20  C21  132.56  3.000
 QZS  H20  C20  N24  123.14  3.000
 QZS  C21  C20  N24  104.29  3.000
 QZS  N22  N23  N24  107.96  3.000
 QZS  C21  N22  N23  109.33  3.000
 QZS  C50  C21  N22  123.02  3.000
 QZS  C50  C21  C20  129.44  3.000
 QZS  N22  C21  C20  107.51  3.000
 QZS  H22  C50  H21  107.44  3.000
 QZS  H22  C50  C51  109.89  3.000
 QZS  H21  C50  C51  109.45  3.000
 QZS  H22  C50  C21  109.35  3.000
 QZS  H21  C50  C21  110.06  3.000
 QZS  C51  C50  C21  110.59  3.000
 QZS  H24  C51  H23  108.10  3.000
 QZS  H24  C51  OB   110.28  3.000
 QZS  H23  C51  OB   109.95  3.000
 QZS  H24  C51  C50  110.22  3.000
 QZS  H23  C51  C50  110.63  3.000
 QZS  OB   C51  C50  107.66  3.000
 QZS  C8   OB   C51  119.16  3.000
 QZS  C6   C8   C9   119.41  3.000
 QZS  C9   C8   OB   124.95  3.000
 QZS  C6   C8   OB   115.64  3.000
 QZS  H25  C9   C10  119.28  3.000
 QZS  H25  C9   C8   122.60  3.000
 QZS  C10  C9   C8   118.12  3.000
 QZS  N11  C10  C    114.83  3.000
 QZS  C    C10  C9   120.73  3.000
 QZS  N11  C10  C9   124.44  3.000
 QZS  H26  C    O    122.22  3.000
 QZS  H26  C    C10  113.51  3.000
 QZS  O    C    C10  124.26  3.000
 QZS  C7   N11  C10  118.28  3.000
 QZS  C2   C7   C6   119.86  3.000
 QZS  C2   C7   N11  117.17  3.000
 QZS  C6   C7   N11  122.97  3.000
 QZS  C5   C6   C7   120.25  3.000
 QZS  C7   C6   C8   116.78  3.000
 QZS  C5   C6   C8   122.97  3.000
 QZS  H27  C5   C4   120.37  3.000
 QZS  H27  C5   C6   120.87  3.000
 QZS  C4   C5   C6   118.75  3.000
 QZS  H28  C4   C3   118.58  3.000
 QZS  H28  C4   C5   119.36  3.000
 QZS  C3   C4   C5   122.06  3.000
 QZS  H29  C3   C2   119.53  3.000
 QZS  H29  C3   C4   119.61  3.000
 QZS  C2   C3   C4   120.86  3.000
 QZS  N    C2   C3   122.79  3.000
 QZS  N    C2   C7   118.97  3.000
 QZS  C3   C2   C7   118.21  3.000
 QZS  H31  N    H30  115.21  3.000
 QZS  H31  N    C2   118.01  3.000
 QZS  H30  N    C2   117.10  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
 QZS  CONST_01  C42  C43  C38  C39     0.00   0.0  0
 QZS  CONST_02  C42  C41  C40  C39     0.00   0.0  0
 QZS  CONST_03  C43  C42  C41  C40     0.00   0.0  0
 QZS  CONST_04  C43  C38  C39  C40     0.00   0.0  0
 QZS  CONST_05  C38  C43  C42  C41     0.00   0.0  0
 QZS  CONST_06  C38  C39  C40  C41     0.00   0.0  0
 QZS  CONST_07  C29  C28  C33  C32     0.00   0.0  0
 QZS  CONST_08  C29  C30  C31  C32     0.00   0.0  0
 QZS  CONST_09  C30  C31  C32  C33     0.00   0.0  0
 QZS  CONST_10  C30  C29  C28  C33     0.00   0.0  0
 QZS  CONST_11  C28  C33  C32  C31     0.00   0.0  0
 QZS  CONST_12  C28  C29  C30  C31     0.00   0.0  0
 QZS  CONST_13  C21  N22  N23  N24     0.00   0.0  0
 QZS  CONST_14  N22  C21  C20  N24     0.00   0.0  0
 QZS  CONST_15  N22  N23  N24  C20     0.00   0.0  0
 QZS  CONST_16  N23  N22  C21  C20     0.00   0.0  0
 QZS  CONST_17  C21  C20  N24  N23     0.00   0.0  0
 QZS  CONST_18  C4   C5   C6   C8    180.00   0.0  0
 QZS  CONST_19  C2   C7   C6   C8    180.00   0.0  0
 QZS  CONST_20  N11  C7   C6   C8      0.00   0.0  0
 QZS  CONST_21  N11  C10  C9   C8      0.00   0.0  0
 QZS  CONST_22  C5   C6   C8   C9    180.00   0.0  0
 QZS  CONST_23  C7   C6   C8   C9      0.00   0.0  0
 QZS  CONST_24  C7   N11  C10  C9      0.00   0.0  0
 QZS  CONST_25  C6   C8   C9   C10     0.00   0.0  0
 QZS  CONST_26  C6   C7   N11  C10     0.00   0.0  0
 QZS  CONST_27  C2   C7   N11  C10   180.00   0.0  0
 QZS  CONST_28  C5   C6   C7   N11   180.00   0.0  0
 QZS  CONST_29  C3   C2   C7   N11   180.00   0.0  0
 QZS  CONST_30  C4   C5   C6   C7      0.00   0.0  0
 QZS  CONST_31  C4   C3   C2   C7      0.00   0.0  0
 QZS  CONST_32  C3   C4   C5   C6      0.00   0.0  0
 QZS  CONST_33  C3   C2   C7   C6      0.00   0.0  0
 QZS  CONST_34  C2   C3   C4   C5      0.00   0.0  0
 QZS  CONST_35  C2   C7   C6   C5      0.00   0.0  0
 QZS  CONST_36  S44  C41  C40  C39   180.00   0.0  0
 QZS  CONST_37  C36  C38  C39  C40   180.00   0.0  0
 QZS  CONST_38  C43  C42  C41  S44   180.00   0.0  0
 QZS  CONST_39  C36  C38  C43  C42   180.00   0.0  0
 QZS  CONST_40  C28  C33  C32  C34   180.00   0.0  0
 QZS  CONST_41  C30  C31  C32  C34   180.00   0.0  0
 QZS  CONST_42  O27  C28  C33  C32   180.00   0.0  0
 QZS  CONST_43  O27  C28  C29  C30   180.00   0.0  0
 QZS  CONST_44  N22  N23  N24  C25   180.00   0.0  0
 QZS  CONST_45  C21  C20  N24  C25   180.00   0.0  0
 QZS  CONST_46  C50  C21  C20  N24   180.00   0.0  0
 QZS  CONST_47  C50  C21  N22  N23   180.00   0.0  0
 QZS  CONST_48  C5   C6   C8   OB      0.00   0.0  0
 QZS  CONST_49  C7   C6   C8   OB    180.00   0.0  0
 QZS  CONST_50  C10  C9   C8   OB    180.00   0.0  0
 QZS  CONST_51  C    C10  C9   C8    180.00   0.0  0
 QZS  CONST_52  C7   N11  C10  C     180.00   0.0  0
 QZS  CONST_53  N    C2   C7   N11     0.00   0.0  0
 QZS  CONST_54  N    C2   C7   C6    180.00   0.0  0
 QZS  CONST_55  N    C2   C3   C4    180.00   0.0  0
 QZS  CONST_56  H6   C43  C38  C39   180.00   0.0  0
 QZS  CONST_57  H5   C42  C41  C40   180.00   0.0  0
 QZS  CONST_58  H1   C39  C40  C41   180.00   0.0  0
 QZS  CONST_59  H2   C40  C41  C42   180.00   0.0  0
 QZS  CONST_60  H12  C30  C31  C32   180.00   0.0  0
 QZS  CONST_61  H11  C31  C32  C33   180.00   0.0  0
 QZS  CONST_62  H13  C29  C28  C33   180.00   0.0  0
 QZS  CONST_63  H10  C33  C32  C31   180.00   0.0  0
 QZS  CONST_64  H20  C20  N24  N23   180.00   0.0  0
 QZS  CONST_65  H27  C5   C6   C8      0.00   0.0  0
 QZS  CONST_66  H25  C9   C10  N11   180.00   0.0  0
 QZS  CONST_67  H29  C3   C2   C7    180.00   0.0  0
 QZS  CONST_68  H28  C4   C5   C6    180.00   0.0  0
 QZS  CONST_71  C34  N35  C36  C38   180.00   0.0  0
 QZS  CONST_72  H7   N35  C36  C38     0.00   0.0  0
 QZS  CONST_73  C34  N35  C36  O37     0.00   0.0  0
 QZS  Var_01    O37  C36  C38  C39   143.87  30.0  2
 QZS  Var_02    O47  S44  C41  C40  -148.46  30.0  3
 QZS  Var_03    C33  C32  C34  N35  -139.96  30.0  2
 QZS  Var_04    N23  N24  C25  C26   -73.17  30.0  2
 QZS  Var_05    C51  C50  C21  C20   107.77  30.0  2
 QZS  Var_06    C6   C8   OB   C51  -177.44  30.0  2
 QZS  Var_07    O    C    C10  C9     -0.02  30.0  2
 QZS  Var_08    C32  C34  N35  C36  -118.02  30.0  1
 QZS  Var_09    C26  C27  O27  C28   179.04  30.0  3
 QZS  Var_10    N24  C25  C26  C27  -178.98  30.0  3
 QZS  Var_11    OB   C51  C50  C21  -177.80  30.0  3
 QZS  Var_12    H3   N46  S44  C41   160.09  30.0  3
 QZS  Var_13    C25  C26  C27  O27  -179.16  30.0  1

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
 QZS  plan-1  C25  0.020
 QZS  plan-1  N24  0.020
 QZS  plan-1  C20  0.020
 QZS  plan-1  N23  0.020
 QZS  plan-1  N22  0.020
 QZS  plan-1  C21  0.020
 QZS  plan-1  C50  0.020
 QZS  plan-1  H20  0.020
 QZS  plan-2  C39  0.020
 QZS  plan-2  C40  0.020
 QZS  plan-2  C41  0.020
 QZS  plan-2  S44  0.020
 QZS  plan-2  C42  0.020
 QZS  plan-2  C43  0.020
 QZS  plan-2  C38  0.020
 QZS  plan-2  C36  0.020
 QZS  plan-2  H1   0.020
 QZS  plan-2  H2   0.020
 QZS  plan-2  H5   0.020
 QZS  plan-2  H6   0.020
 QZS  plan-3  C34  0.020
 QZS  plan-3  C32  0.020
 QZS  plan-3  C33  0.020
 QZS  plan-3  C31  0.020
 QZS  plan-3  C30  0.020
 QZS  plan-3  C29  0.020
 QZS  plan-3  C28  0.020
 QZS  plan-3  O27  0.020
 QZS  plan-3  H10  0.020
 QZS  plan-3  H11  0.020
 QZS  plan-3  H12  0.020
 QZS  plan-3  H13  0.020
 QZS  plan-4  OB   0.020
 QZS  plan-4  C8   0.020
 QZS  plan-4  C9   0.020
 QZS  plan-4  C10  0.020
 QZS  plan-4  C    0.020
 QZS  plan-4  N11  0.020
 QZS  plan-4  C7   0.020
 QZS  plan-4  C6   0.020
 QZS  plan-4  C5   0.020
 QZS  plan-4  C4   0.020
 QZS  plan-4  C3   0.020
 QZS  plan-4  C2   0.020
 QZS  plan-4  N    0.020
 QZS  plan-4  H25  0.020
 QZS  plan-4  H27  0.020
 QZS  plan-4  H28  0.020
 QZS  plan-4  H29  0.020
 QZS  plan-5  C38  0.020
 QZS  plan-5  C36  0.020
 QZS  plan-5  O37  0.020
 QZS  plan-5  N35  0.020
 QZS  plan-5  C34  0.020
 QZS  plan-5  H7   0.020
 QZS  plan-6  C2   0.020
 QZS  plan-6  N    0.020
 QZS  plan-6  H30  0.020
 QZS  plan-6  H31  0.020
 QZS  plan-7  C10  0.020
 QZS  plan-7  C    0.020
 QZS  plan-7  O    0.020
 QZS  plan-7  H26  0.020

