# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 23:38:22 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
#
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
 GQT  GQT  (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide  ligand  87  44  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQT
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
 GQT  C6   C  CH1    0  -0.243   5.1898   0.1421  -0.1140
 GQT  C7   C  C      0   0.587   3.8468   0.6588  -0.6072
 GQT  C10  C  C      0   0.573   0.9294   0.0828  -0.1858
 GQT  C13  C  C      0   0.581  -2.5760   0.8929   0.1835
 GQT  C15  C  CH1    0  -0.085  -4.9630   0.5634   0.7158
 GQT  C17  C  CR6    0   0.132  -4.5721  -1.8077  -0.0055
 GQT  C20  C  CR6    0   0.093  -2.8480  -3.3744  -1.5926
 GQT  C21  C  CH2    0  -0.355  -1.9022  -4.1782  -2.4460
 GQT  C24  C  CR16   0  -0.283  -4.8028  -1.9708  -1.3700
 GQT  C28  C  CH3    0  -0.784  -5.7096   5.6161   2.2192
 GQT  C18  C  CR16   0  -0.299  -3.4758  -2.4547   0.5534
 GQT  C19  C  CR16   0  -0.292  -2.6251  -3.2243  -0.2293
 GQT  N22  N  NH2    0  -0.790  -2.6143  -5.0632  -3.3529
 GQT  C23  C  CR16   0  -0.272  -3.9602  -2.7462  -2.1502
 GQT  C16  C  CH2    0  -0.520  -5.4327  -0.8961   0.8204
 GQT  C25  C  CH2    0  -0.436  -5.8002   1.4797   1.6051
 GQT  S27  S  S      0   1.195  -6.3045   3.9771   2.5653
 GQT  O29  O  OS     0  -0.690  -7.7267   3.9133   2.2246
 GQT  O30  O  OS     0  -0.689  -5.9143   3.6150   3.9291
 GQT  N14  N  NH1    0  -0.637  -3.5632   0.6672   1.0645
 GQT  O31  O  O      0  -0.470  -2.7503   1.1585  -0.9924
 GQT  C12  C  CH1    0  -0.254  -1.1767   0.8275   0.7961
 GQT  C32  C  CH2    0  -0.142  -0.9602   2.0088   1.7375
 GQT  O33  O  OH1    0  -0.663  -1.2865   3.1882   1.0473
 GQT  N11  N  NH1    0  -0.632  -0.2133   0.7776  -0.2710
 GQT  O39  O  O      0  -0.482   1.3167  -0.4649   0.8329
 GQT  C9   C  CH1    0  -0.214   1.7023  -0.0255  -1.5032
 GQT  C40  C  CH2    0  -0.443   1.1219  -1.1672  -2.3422
 GQT  C41  C  CH1    0  -0.237   1.8437  -1.4210  -3.6683
 GQT  C42  C  CH3    0  -0.657   1.1720  -2.5779  -4.3998
 GQT  C43  C  CH3    0  -0.664   1.8904  -0.1809  -4.5534
 GQT  N8   N  NH1    0  -0.644   3.0960  -0.2600  -1.2351
 GQT  O44  O  O      0  -0.474   3.4748   1.7986  -0.3986
 GQT  N51  N  N      0  -0.353   6.1366   1.2515  -0.1876
 GQT  N52  N  N      1   0.362   7.3049   0.9488  -0.3521
 GQT  N53  N  N     -1  -0.215   8.4044   0.7855  -0.5141
 GQT  C54  C  CH2    0  -0.511   5.0201  -0.3517   1.3344
 GQT  C55  C  CR6    0   0.108   6.3220  -0.8486   1.8920
 GQT  C60  C  CR16   0  -0.306   7.1070  -0.0340   2.7029
 GQT  C59  C  CR16   0  -0.235   8.3443  -0.4695   3.1591
 GQT  C58  C  CR16   0  -0.267   8.8116  -1.7288   2.8099
 GQT  C57  C  CR16   0  -0.239   8.0327  -2.5524   2.0067
 GQT  C56  C  CR16   0  -0.296   6.7981  -2.1131   1.5517
 GQT  H1   H  HCH1   0   0.296   5.5238  -0.6923  -0.7408
 GQT  H2   H  HCH1   0   0.270  -5.0614   0.8854  -0.3220
 GQT  H3   H  HCH2   0   0.235  -1.3102  -3.4876  -3.0533
 GQT  H4   H  HCH2   0   0.211  -1.1851  -4.6901  -1.7898
 GQT  H5   H  HCR6   0   0.239  -5.6545  -1.4816  -1.8299
 GQT  H6   H  HCH2   0   0.294  -4.3366   3.0947   1.6192
 GQT  H7   H  HCH2   0   0.303  -5.6239   3.2922   0.4167
 GQT  H8   H  HCH3   0   0.295  -5.9216   5.8688   1.1830
 GQT  H9   H  HCH3   0   0.312  -6.2375   6.2980   2.8845
 GQT  H10  H  HCH3   0   0.292  -4.6407   5.6649   2.4129
 GQT  H11  H  HCR6   0   0.241  -3.2820  -2.3646   1.6163
 GQT  H12  H  HCR6   0   0.241  -1.7774  -3.7164   0.2333
 GQT  H13  H  HNH2   0   0.351  -1.9492  -5.5408  -3.9477
 GQT  H14  H  HNH2   0   0.342  -3.0808  -5.7869  -2.8205
 GQT  H16  H  HCR6   0   0.240  -4.1657  -2.8681  -3.2064
 GQT  H17  H  HCH2   0   0.250  -5.4142  -1.2048   1.8701
 GQT  H18  H  HCH2   0   0.259  -6.4745  -0.9454   0.4954
 GQT  H19  H  HCH2   0   0.267  -6.8526   1.3481   1.3497
 GQT  H20  H  HCH2   0   0.255  -5.6816   1.1779   2.6495
 GQT  H21  H  HNH1   0   0.397  -3.3099   0.3719   1.9957
 GQT  H22  H  HCH1   0   0.290  -1.0894  -0.0856   1.3915
 GQT  H23  H  HCH2   0   0.208  -1.5805   1.8714   2.6320
 GQT  H24  H  HCH2   0   0.228   0.0835   1.9969   2.0722
 GQT  H25  H  HOH1   0   0.463  -1.1553   3.9326   1.6413
 GQT  H26  H  HNH1   0   0.400  -0.4877   1.1838  -1.1532
 GQT  H27  H  HCH1   0   0.279   1.6008   0.9136  -2.0544
 GQT  H28  H  HCH2   0   0.248   1.1294  -2.0842  -1.7430
 GQT  H29  H  HCH2   0   0.246   0.0705  -0.9399  -2.5436
 GQT  H30  H  HCH1   0   0.224   2.8747  -1.7227  -3.4543
 GQT  H31  H  HCH3   0   0.234   1.6992  -2.8158  -5.3246
 GQT  H32  H  HCH3   0   0.228   1.1516  -3.4820  -3.7887
 GQT  H33  H  HCH3   0   0.217   0.1413  -2.3283  -4.6628
 GQT  H34  H  HCH3   0   0.231   2.4508   0.6349  -4.0952
 GQT  H35  H  HCH3   0   0.234   2.3738  -0.4087  -5.5047
 GQT  H36  H  HCH3   0   0.219   0.8842   0.1835  -4.7738
 GQT  H37  H  HNH1   0   0.406   3.4359  -1.2070  -1.2994
 GQT  H39  H  HCH2   0   0.271   4.6297   0.4675   1.9408
 GQT  H40  H  HCH2   0   0.272   4.2678  -1.1439   1.3410
 GQT  H41  H  HCR6   0   0.252   6.7501   0.9512   2.9782
 GQT  H42  H  HCR6   0   0.256   8.9425   0.1758   3.7893
 GQT  H43  H  HCR6   0   0.256   9.7757  -2.0685   3.1653
 GQT  H44  H  HCR6   0   0.256   8.3859  -3.5388   1.7350
 GQT  H45  H  HCR6   0   0.250   6.1981  -2.7612   0.9230
 GQT  C26  C  CH2    0  -0.615  -5.3994   2.9367   1.4242

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
 GQT  N53  N52  double    1.123  0.020  1.123
 GQT  N52  N51  double    1.218  0.020  1.218
 GQT  N51  C6   single    1.460  0.020  1.460
 GQT  C57  C56  aromatic  1.387  0.020  1.387
 GQT  C57  C58  aromatic  1.389  0.020  1.389
 GQT  C42  C41  single    1.525  0.020  1.525
 GQT  C56  C55  aromatic  1.393  0.020  1.393
 GQT  C58  C59  aromatic  1.388  0.020  1.388
 GQT  C6   C7   single    1.521  0.020  1.521
 GQT  C6   C54  single    1.540  0.020  1.540
 GQT  C55  C54  single    1.501  0.020  1.501
 GQT  C55  C60  aromatic  1.392  0.020  1.392
 GQT  C59  C60  aromatic  1.389  0.020  1.389
 GQT  C7   O44  double    1.217  0.020  1.217
 GQT  C7   N8   single    1.342  0.020  1.342
 GQT  C41  C43  single    1.524  0.020  1.524
 GQT  C41  C40  single    1.531  0.020  1.531
 GQT  N8   C9   single    1.438  0.020  1.438
 GQT  C40  C9   single    1.531  0.020  1.531
 GQT  C9   C10  single    1.531  0.020  1.531
 GQT  C10  O39  double    1.220  0.020  1.220
 GQT  C10  N11  single    1.340  0.020  1.340
 GQT  N11  C12  single    1.439  0.020  1.439
 GQT  C32  C12  single    1.526  0.020  1.526
 GQT  C32  O33  single    1.405  0.020  1.405
 GQT  C12  C13  single    1.529  0.020  1.529
 GQT  O31  C13  double    1.218  0.020  1.218
 GQT  C13  N14  single    1.342  0.020  1.342
 GQT  C21  C20  single    1.506  0.020  1.506
 GQT  C21  N22  single    1.453  0.020  1.453
 GQT  C23  C20  aromatic  1.394  0.020  1.394
 GQT  C23  C24  aromatic  1.386  0.020  1.386
 GQT  N14  C15  single    1.446  0.020  1.446
 GQT  C20  C19  aromatic  1.390  0.020  1.390
 GQT  C24  C17  aromatic  1.393  0.020  1.393
 GQT  C28  S27  single    1.778  0.020  1.778
 GQT  C15  C25  single    1.527  0.020  1.527
 GQT  C15  C16  single    1.537  0.020  1.537
 GQT  C19  C18  aromatic  1.389  0.020  1.389
 GQT  C17  C18  aromatic  1.390  0.020  1.390
 GQT  C17  C16  single    1.501  0.020  1.501
 GQT  C25  C26  single    1.522  0.020  1.522
 GQT  O29  S27  double    1.464  0.020  1.464
 GQT  S27  C26  single    1.790  0.020  1.790
 GQT  S27  O30  double    1.464  0.020  1.464
 GQT  C6   H1   single    0.970  0.020  1.090
 GQT  C15  H2   single    0.970  0.020  1.090
 GQT  C21  H3   single    0.970  0.020  1.090
 GQT  C21  H4   single    0.970  0.020  1.090
 GQT  C24  H5   single    0.930  0.020  1.080
 GQT  C26  H6   single    0.970  0.020  1.090
 GQT  C26  H7   single    0.970  0.020  1.090
 GQT  C28  H8   single    0.970  0.020  1.090
 GQT  C28  H9   single    0.970  0.020  1.090
 GQT  C28  H10  single    0.970  0.020  1.090
 GQT  C18  H11  single    0.930  0.020  1.080
 GQT  C19  H12  single    0.930  0.020  1.080
 GQT  N22  H13  single    0.890  0.020  1.040
 GQT  N22  H14  single    0.890  0.020  1.040
 GQT  C23  H16  single    0.930  0.020  1.080
 GQT  C16  H17  single    0.970  0.020  1.090
 GQT  C16  H18  single    0.970  0.020  1.090
 GQT  C25  H19  single    0.970  0.020  1.090
 GQT  C25  H20  single    0.970  0.020  1.090
 GQT  N14  H21  single    0.860  0.020  1.020
 GQT  C12  H22  single    0.970  0.020  1.090
 GQT  C32  H23  single    0.970  0.020  1.090
 GQT  C32  H24  single    0.970  0.020  1.090
 GQT  O33  H25  single    0.850  0.020  0.980
 GQT  N11  H26  single    0.860  0.020  1.020
 GQT  C9   H27  single    0.970  0.020  1.090
 GQT  C40  H28  single    0.970  0.020  1.090
 GQT  C40  H29  single    0.970  0.020  1.090
 GQT  C41  H30  single    0.970  0.020  1.090
 GQT  C42  H31  single    0.970  0.020  1.090
 GQT  C42  H32  single    0.970  0.020  1.090
 GQT  C42  H33  single    0.970  0.020  1.090
 GQT  C43  H34  single    0.970  0.020  1.090
 GQT  C43  H35  single    0.970  0.020  1.090
 GQT  C43  H36  single    0.970  0.020  1.090
 GQT  N8   H37  single    0.860  0.020  1.020
 GQT  C54  H39  single    0.970  0.020  1.090
 GQT  C54  H40  single    0.970  0.020  1.090
 GQT  C60  H41  single    0.930  0.020  1.080
 GQT  C59  H42  single    0.930  0.020  1.080
 GQT  C58  H43  single    0.930  0.020  1.080
 GQT  C57  H44  single    0.930  0.020  1.080
 GQT  C56  H45  single    0.930  0.020  1.080

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
 GQT  H1   C6   C54  109.11  3.000
 GQT  H1   C6   N51  110.62  3.000
 GQT  C54  C6   N51  111.25  3.000
 GQT  H1   C6   C7   110.01  3.000
 GQT  C54  C6   C7   108.46  3.000
 GQT  N51  C6   C7   107.34  3.000
 GQT  O44  C7   N8   123.38  3.000
 GQT  N8   C7   C6   114.39  3.000
 GQT  O44  C7   C6   122.17  3.000
 GQT  C9   C10  O39  121.78  3.000
 GQT  O39  C10  N11  123.83  3.000
 GQT  C9   C10  N11  114.35  3.000
 GQT  C12  C13  O31  121.81  3.000
 GQT  O31  C13  N14  124.40  3.000
 GQT  C12  C13  N14  113.76  3.000
 GQT  H2   C15  N14  107.18  3.000
 GQT  H2   C15  C25  109.12  3.000
 GQT  N14  C15  C25  110.31  3.000
 GQT  H2   C15  C16  108.51  3.000
 GQT  C25  C15  C16  111.26  3.000
 GQT  N14  C15  C16  110.34  3.000
 GQT  C16  C17  C18  120.89  3.000
 GQT  C16  C17  C24  120.98  3.000
 GQT  C18  C17  C24  118.02  3.000
 GQT  C23  C20  C19  118.15  3.000
 GQT  C19  C20  C21  120.85  3.000
 GQT  C23  C20  C21  120.99  3.000
 GQT  H4   C21  H3   105.82  3.000
 GQT  H4   C21  N22  114.13  3.000
 GQT  H3   C21  N22  107.65  3.000
 GQT  H4   C21  C20  108.67  3.000
 GQT  H3   C21  C20  108.51  3.000
 GQT  N22  C21  C20  111.76  3.000
 GQT  H5   C24  C23  119.42  3.000
 GQT  H5   C24  C17  119.51  3.000
 GQT  C23  C24  C17  121.07  3.000
 GQT  H10  C28  H9   109.85  3.000
 GQT  H10  C28  H8   110.54  3.000
 GQT  H9   C28  H8   110.00  3.000
 GQT  H10  C28  S27  109.61  3.000
 GQT  H9   C28  S27  107.22  3.000
 GQT  H8   C28  S27  109.55  3.000
 GQT  H11  C18  C19  119.29  3.000
 GQT  H11  C18  C17  119.76  3.000
 GQT  C19  C18  C17  120.95  3.000
 GQT  H12  C19  C18  119.35  3.000
 GQT  H12  C19  C20  119.68  3.000
 GQT  C18  C19  C20  120.97  3.000
 GQT  H14  N22  H13  105.94  3.000
 GQT  H14  N22  C21  109.45  3.000
 GQT  H13  N22  C21  109.40  3.000
 GQT  H16  C23  C24  119.79  3.000
 GQT  H16  C23  C20  119.40  3.000
 GQT  C24  C23  C20  120.81  3.000
 GQT  H18  C16  H17  106.79  3.000
 GQT  H18  C16  C17  110.83  3.000
 GQT  H17  C16  C17  110.28  3.000
 GQT  H18  C16  C15  108.31  3.000
 GQT  H17  C16  C15  109.15  3.000
 GQT  C17  C16  C15  111.35  3.000
 GQT  H20  C25  H19  107.15  3.000
 GQT  H20  C25  C26  110.44  3.000
 GQT  H19  C25  C26  109.98  3.000
 GQT  H20  C25  C15  109.34  3.000
 GQT  H19  C25  C15  108.67  3.000
 GQT  C26  C25  C15  111.15  3.000
 GQT  O30  S27  O29  117.71  3.000
 GQT  O30  S27  C28  108.68  3.000
 GQT  O29  S27  C28  108.66  3.000
 GQT  O30  S27  C26  108.38  3.000
 GQT  O29  S27  C26  108.52  3.000
 GQT  C28  S27  C26  104.04  3.000
 GQT  H21  N14  C15  116.39  3.000
 GQT  H21  N14  C13  118.04  3.000
 GQT  C15  N14  C13  124.45  3.000
 GQT  H22  C12  N11  108.75  3.000
 GQT  H22  C12  C32  107.41  3.000
 GQT  N11  C12  C32  112.92  3.000
 GQT  H22  C12  C13  109.08  3.000
 GQT  C32  C12  C13  110.12  3.000
 GQT  N11  C12  C13  108.49  3.000
 GQT  H24  C32  H23  106.74  3.000
 GQT  H24  C32  O33  112.35  3.000
 GQT  H23  C32  O33  111.98  3.000
 GQT  H24  C32  C12  108.36  3.000
 GQT  H23  C32  C12  109.01  3.000
 GQT  O33  C32  C12  108.29  3.000
 GQT  H25  O33  C32  108.35  3.000
 GQT  H26  N11  C12  116.90  3.000
 GQT  H26  N11  C10  119.75  3.000
 GQT  C12  N11  C10  122.81  3.000
 GQT  H27  C9   N8   108.90  3.000
 GQT  H27  C9   C40  109.21  3.000
 GQT  N8   C9   C40  110.36  3.000
 GQT  H27  C9   C10  109.03  3.000
 GQT  C40  C9   C10  109.44  3.000
 GQT  N8   C9   C10  109.89  3.000
 GQT  H29  C40  H28  106.33  3.000
 GQT  H29  C40  C41  109.14  3.000
 GQT  H28  C40  C41  109.37  3.000
 GQT  H29  C40  C9   108.08  3.000
 GQT  H28  C40  C9   108.78  3.000
 GQT  C41  C40  C9   114.80  3.000
 GQT  H30  C41  C43  107.98  3.000
 GQT  H30  C41  C42  107.43  3.000
 GQT  C43  C41  C42  110.62  3.000
 GQT  H30  C41  C40  108.67  3.000
 GQT  C43  C41  C40  112.49  3.000
 GQT  C42  C41  C40  109.49  3.000
 GQT  H33  C42  H32  107.84  3.000
 GQT  H33  C42  H31  107.56  3.000
 GQT  H32  C42  H31  107.64  3.000
 GQT  H33  C42  C41  110.96  3.000
 GQT  H32  C42  C41  111.60  3.000
 GQT  H31  C42  C41  111.06  3.000
 GQT  H36  C43  H35  107.56  3.000
 GQT  H36  C43  H34  107.97  3.000
 GQT  H35  C43  H34  107.15  3.000
 GQT  H36  C43  C41  111.11  3.000
 GQT  H35  C43  C41  110.49  3.000
 GQT  H34  C43  C41  112.35  3.000
 GQT  H37  N8   C9   117.90  3.000
 GQT  H37  N8   C7   118.95  3.000
 GQT  C9   N8   C7   121.16  3.000
 GQT  N52  N51  C6   116.10  3.000
 GQT  N53  N52  N51  173.96  3.000
 GQT  H40  C54  H39  107.14  3.000
 GQT  H40  C54  C55  110.79  3.000
 GQT  H39  C54  C55  110.63  3.000
 GQT  H40  C54  C6   108.31  3.000
 GQT  H39  C54  C6   108.74  3.000
 GQT  C55  C54  C6   111.10  3.000
 GQT  C56  C55  C60  118.73  3.000
 GQT  C60  C55  C54  120.79  3.000
 GQT  C56  C55  C54  120.40  3.000
 GQT  H41  C60  C59  119.68  3.000
 GQT  H41  C60  C55  119.63  3.000
 GQT  C59  C60  C55  120.69  3.000
 GQT  H42  C59  C58  120.09  3.000
 GQT  H42  C59  C60  119.78  3.000
 GQT  C58  C59  C60  120.12  3.000
 GQT  H43  C58  C57  120.21  3.000
 GQT  H43  C58  C59  120.14  3.000
 GQT  C57  C58  C59  119.64  3.000
 GQT  H44  C57  C56  119.79  3.000
 GQT  H44  C57  C58  120.16  3.000
 GQT  C56  C57  C58  120.06  3.000
 GQT  H45  C56  C57  119.57  3.000
 GQT  H45  C56  C55  119.67  3.000
 GQT  C57  C56  C55  120.76  3.000
 GQT  H7   C26  H6   108.53  3.000
 GQT  H7   C26  S27  107.16  3.000
 GQT  H6   C26  S27  107.11  3.000
 GQT  H7   C26  C25  111.55  3.000
 GQT  H6   C26  C25  111.94  3.000
 GQT  S27  C26  C25  110.33  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
 GQT  CONST_01  C20  C23  C24  C17     0.00   0.0  0
 GQT  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 GQT  CONST_03  C19  C20  C23  C24     0.00   0.0  0
 GQT  CONST_04  C19  C18  C17  C24     0.00   0.0  0
 GQT  CONST_05  C23  C20  C19  C18     0.00   0.0  0
 GQT  CONST_06  C23  C24  C17  C18     0.00   0.0  0
 GQT  CONST_07  C58  C57  C56  C55     0.00   0.0  0
 GQT  CONST_08  C58  C59  C60  C55     0.00   0.0  0
 GQT  CONST_09  C57  C56  C55  C60     0.00   0.0  0
 GQT  CONST_10  C57  C58  C59  C60     0.00   0.0  0
 GQT  CONST_11  C56  C57  C58  C59     0.00   0.0  0
 GQT  CONST_12  C56  C55  C60  C59     0.00   0.0  0
 GQT  CONST_13  C24  C23  C20  C21   180.00   0.0  0
 GQT  CONST_14  C18  C19  C20  C21   180.00   0.0  0
 GQT  CONST_15  C16  C17  C18  C19   180.00   0.0  0
 GQT  CONST_16  C16  C17  C24  C23   180.00   0.0  0
 GQT  CONST_17  C57  C56  C55  C54   180.00   0.0  0
 GQT  CONST_18  C59  C60  C55  C54   180.00   0.0  0
 GQT  CONST_19  H16  C23  C24  C17   180.00   0.0  0
 GQT  CONST_20  H12  C19  C18  C17   180.00   0.0  0
 GQT  CONST_21  H5   C24  C23  C20   180.00   0.0  0
 GQT  CONST_22  H11  C18  C19  C20   180.00   0.0  0
 GQT  CONST_23  H44  C57  C56  C55   180.00   0.0  0
 GQT  CONST_24  H42  C59  C60  C55   180.00   0.0  0
 GQT  CONST_25  H45  C56  C55  C60   180.00   0.0  0
 GQT  CONST_26  H43  C58  C59  C60   180.00   0.0  0
 GQT  CONST_27  H41  C60  C59  C58   180.00   0.0  0
 GQT  CONST_28  C9   N8   C7   C6    180.00   0.0  0
 GQT  CONST_29  C12  C13  N14  C15   180.00   0.0  0
 GQT  CONST_30  O31  C13  N14  C15     0.00   0.0  0
 GQT  CONST_31  C9   C10  N11  C12   180.00   0.0  0
 GQT  CONST_32  O39  C10  N11  C12     0.00   0.0  0
 GQT  CONST_33  O44  C7   N8   C9      0.00   0.0  0
 GQT  CONST_34  H37  N8   C7   C6      0.00   0.0  0
 GQT  CONST_35  H21  N14  C13  O31   180.00   0.0  0
 GQT  CONST_36  H26  N11  C10  O39   180.00   0.0  0
 GQT  Var_01    C56  C55  C54  C6    -78.63  30.0  2
 GQT  Var_02    C24  C17  C16  C15   -83.36  30.0  2
 GQT  Var_03    N22  C21  C20  C19   135.26  30.0  2
 GQT  Var_04    H13  N22  C21  C20   176.42  30.0  3
 GQT  Var_05    S27  C26  C25  C15  -175.67  30.0  3
 GQT  Var_06    C25  C26  S27  C28   179.75  30.0  3
 GQT  Var_07    C42  C41  C40  C9    179.88  30.0  2
 GQT  Var_08    H8   C28  S27  C26    60.16  30.0  3
 GQT  Var_09    H31  C42  C41  C40  -176.97  30.0  3
 GQT  Var_10    H34  C43  C41  C40    62.76  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GQT  chir_01  C6   N51  C7   C54  positiv
 GQT  chir_02  C15  N14  C25  C16  positiv
 GQT  chir_03  C12  N11  C13  C32  positiv
 GQT  chir_04  C9   N8   C10  C40  positiv

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
 GQT  plan-1  C17  0.020
 GQT  plan-1  C20  0.020
 GQT  plan-1  C21  0.020
 GQT  plan-1  C24  0.020
 GQT  plan-1  C18  0.020
 GQT  plan-1  C19  0.020
 GQT  plan-1  C23  0.020
 GQT  plan-1  C16  0.020
 GQT  plan-1  H5   0.020
 GQT  plan-1  H11  0.020
 GQT  plan-1  H12  0.020
 GQT  plan-1  H16  0.020
 GQT  plan-2  C54  0.020
 GQT  plan-2  C55  0.020
 GQT  plan-2  C60  0.020
 GQT  plan-2  C59  0.020
 GQT  plan-2  C58  0.020
 GQT  plan-2  C57  0.020
 GQT  plan-2  C56  0.020
 GQT  plan-2  H41  0.020
 GQT  plan-2  H42  0.020
 GQT  plan-2  H43  0.020
 GQT  plan-2  H44  0.020
 GQT  plan-2  H45  0.020
 GQT  plan-3  C6   0.020
 GQT  plan-3  C7   0.020
 GQT  plan-3  C9   0.020
 GQT  plan-3  N8   0.020
 GQT  plan-3  O44  0.020
 GQT  plan-3  H37  0.020
 GQT  plan-4  C10  0.020
 GQT  plan-4  C12  0.020
 GQT  plan-4  N11  0.020
 GQT  plan-4  O39  0.020
 GQT  plan-4  C9   0.020
 GQT  plan-4  H26  0.020
 GQT  plan-5  C13  0.020
 GQT  plan-5  C15  0.020
 GQT  plan-5  N14  0.020
 GQT  plan-5  O31  0.020
 GQT  plan-5  C12  0.020
 GQT  plan-5  H21  0.020
 GQT  plan-6  C6   0.020
 GQT  plan-6  N51  0.020
 GQT  plan-6  N52  0.020
 GQT  plan-6  N53  0.020

