# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 21:08:39 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-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](C)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
 GQH  GQH  (2~{S})-~{N}-[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide  ligand  86  43  .  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_GQH
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
 GQH  C6   C  CH1    0  -0.244   5.0855   0.0665  -0.1263
 GQH  C7   C  C      0   0.587   3.7825   0.6584  -0.6427
 GQH  C10  C  C      0   0.577   0.8507   0.1833  -0.2673
 GQH  C13  C  C      0   0.573  -2.6144   1.1229   0.2028
 GQH  C15  C  CH1    0  -0.086  -4.9743   0.6931   0.7893
 GQH  C17  C  CR6    0   0.130  -4.4804  -1.6354  -0.0189
 GQH  C20  C  CR6    0   0.112  -2.6906  -3.0925  -1.6337
 GQH  C21  C  CH2    0  -0.369  -1.7403  -3.8863  -2.4869
 GQH  C24  C  CR16   0  -0.278  -4.6380  -1.6772  -1.3994
 GQH  C28  C  CH3    0  -0.785  -6.0338   5.6216   2.5266
 GQH  C18  C  CR16   0  -0.304  -3.4190  -2.3423   0.5434
 GQH  C19  C  CR16   0  -0.266  -2.5409  -3.0631  -0.2496
 GQH  N22  N  NH2    0  -0.787  -1.8906  -5.3138  -2.2399
 GQH  C23  C  CR16   0  -0.295  -3.7555  -2.3967  -2.1945
 GQH  C16  C  CH2    0  -0.519  -5.3788  -0.7890   0.8359
 GQH  C25  C  CH2    0  -0.434  -5.8352   1.5180   1.7427
 GQH  S27  S  S      0   1.194  -6.5218   3.9333   2.7929
 GQH  O29  O  OS     0  -0.690  -7.9303   3.7882   2.4205
 GQH  O30  O  OS     0  -0.690  -6.1344   3.5429   4.1501
 GQH  N14  N  NH1    0  -0.635  -3.5692   0.8385   1.1045
 GQH  O31  O  O      0  -0.476  -2.8335   1.4676  -0.9463
 GQH  C12  C  CH1    0  -0.213  -1.1956   1.0403   0.7594
 GQH  C32  C  CH3    0  -0.646  -0.8848   2.2713   1.6139
 GQH  N11  N  NH1    0  -0.633  -0.2770   0.9017  -0.3418
 GQH  O39  O  O      0  -0.483   1.2302  -0.3815   0.7453
 GQH  C9   C  CH1    0  -0.212   1.6263   0.0834  -1.5862
 GQH  C40  C  CH2    0  -0.448   1.0153  -1.0058  -2.4703
 GQH  C41  C  CH1    0  -0.234   1.7322  -1.2275  -3.8046
 GQH  C42  C  CH3    0  -0.655   1.0219  -2.3270  -4.5871
 GQH  C43  C  CH3    0  -0.664   1.8222   0.0477  -4.6350
 GQH  N8   N  NH1    0  -0.643   3.0086  -0.2096  -1.3143
 GQH  O44  O  O      0  -0.473   3.4563   1.8081  -0.4126
 GQH  N51  N  N      0  -0.352   6.0739   1.1406  -0.1029
 GQH  N52  N  N      1   0.362   7.2374   0.8017  -0.2235
 GQH  N53  N  N     -1  -0.215   8.3374   0.6053  -0.3395
 GQH  C54  C  CH2    0  -0.510   4.8359  -0.4955   1.2864
 GQH  C55  C  CR6    0   0.109   6.0955  -1.0592   1.8766
 GQH  C60  C  CR16   0  -0.306   6.8514  -0.3186   2.7808
 GQH  C59  C  CR16   0  -0.235   8.0510  -0.8135   3.2753
 GQH  C58  C  CR16   0  -0.267   8.5096  -2.0594   2.8708
 GQH  C57  C  CR16   0  -0.238   7.7597  -2.8095   1.9730
 GQH  C56  C  CR16   0  -0.296   6.5625  -2.3111   1.4806
 GQH  H1   H  HCH1   0   0.296   5.4137  -0.7480  -0.7820
 GQH  H2   H  HCH1   0   0.269  -5.1156   1.0607  -0.2280
 GQH  H3   H  HCH2   0   0.209  -1.8774  -3.5985  -3.5379
 GQH  H4   H  HCH2   0   0.230  -0.7151  -3.6102  -2.2276
 GQH  H5   H  HCR6   0   0.240  -5.4571  -1.1390  -1.8631
 GQH  H6   H  HCH2   0   0.298  -4.4821   3.2197   1.8685
 GQH  H7   H  HCH2   0   0.302  -5.7466   3.3884   0.6353
 GQH  H8   H  HCH3   0   0.294  -6.2501   5.9055   1.4993
 GQH  H9   H  HCH3   0   0.311  -6.6140   6.2361   3.2137
 GQH  H10  H  HCH3   0   0.294  -4.9726   5.7298   2.7374
 GQH  H11  H  HCR6   0   0.242  -3.2774  -2.3272   1.6182
 GQH  H12  H  HCR6   0   0.240  -1.7221  -3.6027   0.2117
 GQH  H13  H  HNH2   0   0.340  -2.8043  -5.6134  -2.5574
 GQH  H14  H  HNH2   0   0.348  -1.2218  -5.8214  -2.8063
 GQH  H16  H  HCR6   0   0.242  -3.8992  -2.4138  -3.2690
 GQH  H17  H  HCH2   0   0.249  -5.3475  -1.1351   1.8733
 GQH  H18  H  HCH2   0   0.260  -6.4178  -0.8709   0.5078
 GQH  H19  H  HCH2   0   0.266  -6.8841   1.3378   1.5020
 GQH  H20  H  HCH2   0   0.256  -5.6747   1.1727   2.7674
 GQH  H21  H  HNH1   0   0.399  -3.2739   0.4902   2.0049
 GQH  H22  H  HCH1   0   0.274  -1.1136   0.1482   1.3842
 GQH  H23  H  HCH3   0   0.237  -0.9467   3.1827   1.0187
 GQH  H24  H  HCH3   0   0.238  -1.5790   2.3583   2.4498
 GQH  H25  H  HCH3   0   0.251   0.1226   2.1954   2.0207
 GQH  H26  H  HNH1   0   0.397  -0.5355   1.3429  -1.2121
 GQH  H27  H  HCH1   0   0.278   1.5641   1.0440  -2.1051
 GQH  H28  H  HCH2   0   0.249   0.9971  -1.9451  -1.9071
 GQH  H29  H  HCH2   0   0.245  -0.0292  -0.7435  -2.6639
 GQH  H30  H  HCH1   0   0.224   2.7519  -1.5722  -3.6013
 GQH  H31  H  HCH3   0   0.216   0.0008  -2.0300  -4.8381
 GQH  H32  H  HCH3   0   0.232   1.5429  -2.5430  -5.5209
 GQH  H33  H  HCH3   0   0.228   0.9659  -3.2556  -4.0164
 GQH  H34  H  HCH3   0   0.231   2.4079   0.8242  -4.1417
 GQH  H35  H  HCH3   0   0.234   2.2989  -0.1541  -5.5956
 GQH  H36  H  HCH3   0   0.218   0.8284   0.4539  -4.8392
 GQH  H37  H  HNH1   0   0.405   3.3109  -1.1685  -1.3934
 GQH  H39  H  HCH2   0   0.270   4.4418   0.3037   1.9168
 GQH  H40  H  HCH2   0   0.272   4.0622  -1.2630   1.2165
 GQH  H41  H  HCR6   0   0.252   6.5009   0.6561   3.0988
 GQH  H42  H  HCR6   0   0.255   8.6269  -0.2242   3.9772
 GQH  H43  H  HCR6   0   0.256   9.4445  -2.4462   3.2553
 GQH  H44  H  HCR6   0   0.256   8.1064  -3.7852   1.6576
 GQH  H45  H  HCR6   0   0.250   5.9844  -2.9025   0.7795
 GQH  C26  C  CH2    0  -0.613  -5.5251   3.0029   1.6324

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
 GQH  N53  N52  double    1.123  0.020  1.123
 GQH  N52  N51  double    1.218  0.020  1.218
 GQH  N51  C6   single    1.460  0.020  1.460
 GQH  C57  C56  aromatic  1.387  0.020  1.387
 GQH  C57  C58  aromatic  1.390  0.020  1.390
 GQH  C56  C55  aromatic  1.394  0.020  1.394
 GQH  C43  C41  single    1.524  0.020  1.524
 GQH  C6   C7   single    1.521  0.020  1.521
 GQH  C6   C54  single    1.541  0.020  1.541
 GQH  C42  C41  single    1.525  0.020  1.525
 GQH  C41  C40  single    1.531  0.020  1.531
 GQH  C58  C59  aromatic  1.388  0.020  1.388
 GQH  C7   N8   single    1.343  0.020  1.343
 GQH  C7   O44  double    1.217  0.020  1.217
 GQH  C55  C54  single    1.501  0.020  1.501
 GQH  C55  C60  aromatic  1.392  0.020  1.392
 GQH  N8   C9   single    1.439  0.020  1.439
 GQH  C59  C60  aromatic  1.389  0.020  1.389
 GQH  C40  C9   single    1.530  0.020  1.530
 GQH  C9   C10  single    1.533  0.020  1.533
 GQH  C10  O39  double    1.220  0.020  1.220
 GQH  C10  N11  single    1.339  0.020  1.339
 GQH  N11  C12  single    1.441  0.020  1.441
 GQH  C12  C32  single    1.530  0.020  1.530
 GQH  C12  C13  single    1.526  0.020  1.526
 GQH  O31  C13  double    1.220  0.020  1.220
 GQH  C13  N14  single    1.344  0.020  1.344
 GQH  C21  N22  single    1.457  0.020  1.457
 GQH  C21  C20  single    1.504  0.020  1.504
 GQH  C23  C20  aromatic  1.390  0.020  1.390
 GQH  C23  C24  aromatic  1.389  0.020  1.389
 GQH  C20  C19  aromatic  1.393  0.020  1.393
 GQH  C24  C17  aromatic  1.390  0.020  1.390
 GQH  N14  C15  single    1.447  0.020  1.447
 GQH  C15  C25  single    1.527  0.020  1.527
 GQH  C15  C16  single    1.537  0.020  1.537
 GQH  C19  C18  aromatic  1.385  0.020  1.385
 GQH  C17  C18  aromatic  1.394  0.020  1.394
 GQH  C17  C16  single    1.501  0.020  1.501
 GQH  C28  S27  single    1.777  0.020  1.777
 GQH  C25  C26  single    1.521  0.020  1.521
 GQH  C26  S27  single    1.790  0.020  1.790
 GQH  O29  S27  double    1.464  0.020  1.464
 GQH  S27  O30  double    1.464  0.020  1.464
 GQH  C6   H1   single    0.970  0.020  1.090
 GQH  C15  H2   single    0.970  0.020  1.090
 GQH  C21  H3   single    0.970  0.020  1.090
 GQH  C21  H4   single    0.970  0.020  1.090
 GQH  C24  H5   single    0.930  0.020  1.080
 GQH  C26  H6   single    0.970  0.020  1.090
 GQH  C26  H7   single    0.970  0.020  1.090
 GQH  C28  H8   single    0.970  0.020  1.090
 GQH  C28  H9   single    0.970  0.020  1.090
 GQH  C28  H10  single    0.970  0.020  1.090
 GQH  C18  H11  single    0.930  0.020  1.080
 GQH  C19  H12  single    0.930  0.020  1.080
 GQH  N22  H13  single    0.890  0.020  1.040
 GQH  N22  H14  single    0.890  0.020  1.040
 GQH  C23  H16  single    0.930  0.020  1.080
 GQH  C16  H17  single    0.970  0.020  1.090
 GQH  C16  H18  single    0.970  0.020  1.090
 GQH  C25  H19  single    0.970  0.020  1.090
 GQH  C25  H20  single    0.970  0.020  1.090
 GQH  N14  H21  single    0.860  0.020  1.020
 GQH  C12  H22  single    0.970  0.020  1.090
 GQH  C32  H23  single    0.970  0.020  1.090
 GQH  C32  H24  single    0.970  0.020  1.090
 GQH  C32  H25  single    0.970  0.020  1.090
 GQH  N11  H26  single    0.860  0.020  1.020
 GQH  C9   H27  single    0.970  0.020  1.090
 GQH  C40  H28  single    0.970  0.020  1.090
 GQH  C40  H29  single    0.970  0.020  1.090
 GQH  C41  H30  single    0.970  0.020  1.090
 GQH  C42  H31  single    0.970  0.020  1.090
 GQH  C42  H32  single    0.970  0.020  1.090
 GQH  C42  H33  single    0.970  0.020  1.090
 GQH  C43  H34  single    0.970  0.020  1.090
 GQH  C43  H35  single    0.970  0.020  1.090
 GQH  C43  H36  single    0.970  0.020  1.090
 GQH  N8   H37  single    0.860  0.020  1.020
 GQH  C54  H39  single    0.970  0.020  1.090
 GQH  C54  H40  single    0.970  0.020  1.090
 GQH  C60  H41  single    0.930  0.020  1.080
 GQH  C59  H42  single    0.930  0.020  1.080
 GQH  C58  H43  single    0.930  0.020  1.080
 GQH  C57  H44  single    0.930  0.020  1.080
 GQH  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
 GQH  H1   C6   C54  109.03  3.000
 GQH  H1   C6   N51  110.72  3.000
 GQH  C54  C6   N51  111.30  3.000
 GQH  H1   C6   C7   110.03  3.000
 GQH  C54  C6   C7   108.32  3.000
 GQH  N51  C6   C7   107.40  3.000
 GQH  O44  C7   N8   123.41  3.000
 GQH  O44  C7   C6   122.20  3.000
 GQH  N8   C7   C6   114.32  3.000
 GQH  C9   C10  O39  121.77  3.000
 GQH  O39  C10  N11  123.81  3.000
 GQH  C9   C10  N11  114.40  3.000
 GQH  C12  C13  O31  121.74  3.000
 GQH  O31  C13  N14  124.36  3.000
 GQH  C12  C13  N14  113.85  3.000
 GQH  H2   C15  N14  107.16  3.000
 GQH  H2   C15  C25  109.10  3.000
 GQH  N14  C15  C25  110.93  3.000
 GQH  H2   C15  C16  108.61  3.000
 GQH  C25  C15  C16  110.71  3.000
 GQH  N14  C15  C16  110.23  3.000
 GQH  C16  C17  C18  120.79  3.000
 GQH  C16  C17  C24  120.97  3.000
 GQH  C18  C17  C24  118.14  3.000
 GQH  C23  C20  C19  118.21  3.000
 GQH  C19  C20  C21  120.47  3.000
 GQH  C23  C20  C21  121.29  3.000
 GQH  H4   C21  H3   106.14  3.000
 GQH  H4   C21  N22  107.71  3.000
 GQH  H3   C21  N22  113.97  3.000
 GQH  H4   C21  C20  108.95  3.000
 GQH  H3   C21  C20  109.01  3.000
 GQH  N22  C21  C20  110.85  3.000
 GQH  H5   C24  C23  119.50  3.000
 GQH  H5   C24  C17  119.70  3.000
 GQH  C23  C24  C17  120.81  3.000
 GQH  H10  C28  H9   109.96  3.000
 GQH  H10  C28  H8   110.56  3.000
 GQH  H9   C28  H8   110.04  3.000
 GQH  H10  C28  S27  109.48  3.000
 GQH  H9   C28  S27  107.17  3.000
 GQH  H8   C28  S27  109.57  3.000
 GQH  H11  C18  C19  119.46  3.000
 GQH  H11  C18  C17  119.49  3.000
 GQH  C19  C18  C17  121.04  3.000
 GQH  H12  C19  C18  119.63  3.000
 GQH  H12  C19  C20  119.59  3.000
 GQH  C18  C19  C20  120.78  3.000
 GQH  H14  N22  H13  105.80  3.000
 GQH  H14  N22  C21  109.16  3.000
 GQH  H13  N22  C21  109.26  3.000
 GQH  H16  C23  C24  119.43  3.000
 GQH  H16  C23  C20  119.57  3.000
 GQH  C24  C23  C20  121.00  3.000
 GQH  H18  C16  H17  106.75  3.000
 GQH  H18  C16  C17  110.85  3.000
 GQH  H17  C16  C17  110.14  3.000
 GQH  H18  C16  C15  108.27  3.000
 GQH  H17  C16  C15  109.04  3.000
 GQH  C17  C16  C15  111.65  3.000
 GQH  H20  C25  H19  107.20  3.000
 GQH  H20  C25  C26  110.27  3.000
 GQH  H19  C25  C26  109.95  3.000
 GQH  H20  C25  C15  109.39  3.000
 GQH  H19  C25  C15  108.37  3.000
 GQH  C26  C25  C15  111.55  3.000
 GQH  O30  S27  O29  117.63  3.000
 GQH  O30  S27  C28  108.63  3.000
 GQH  O29  S27  C28  108.67  3.000
 GQH  O30  S27  C26  108.36  3.000
 GQH  O29  S27  C26  108.61  3.000
 GQH  C28  S27  C26  104.10  3.000
 GQH  H21  N14  C15  116.33  3.000
 GQH  H21  N14  C13  117.62  3.000
 GQH  C15  N14  C13  124.40  3.000
 GQH  H22  C12  N11  108.11  3.000
 GQH  H22  C12  C32  108.81  3.000
 GQH  N11  C12  C32  112.00  3.000
 GQH  H22  C12  C13  108.82  3.000
 GQH  C32  C12  C13  110.42  3.000
 GQH  N11  C12  C13  108.61  3.000
 GQH  H25  C32  H24  107.95  3.000
 GQH  H25  C32  H23  108.34  3.000
 GQH  H24  C32  H23  108.41  3.000
 GQH  H25  C32  C12  109.90  3.000
 GQH  H24  C32  C12  111.29  3.000
 GQH  H23  C32  C12  110.86  3.000
 GQH  H26  N11  C12  116.98  3.000
 GQH  H26  N11  C10  119.87  3.000
 GQH  C12  N11  C10  123.09  3.000
 GQH  H27  C9   N8   108.86  3.000
 GQH  H27  C9   C40  109.17  3.000
 GQH  N8   C9   C40  110.36  3.000
 GQH  H27  C9   C10  108.79  3.000
 GQH  C40  C9   C10  109.96  3.000
 GQH  N8   C9   C10  109.67  3.000
 GQH  H29  C40  H28  106.31  3.000
 GQH  H29  C40  C41  109.12  3.000
 GQH  H28  C40  C41  109.38  3.000
 GQH  H29  C40  C9   108.22  3.000
 GQH  H28  C40  C9   108.66  3.000
 GQH  C41  C40  C9   114.81  3.000
 GQH  H30  C41  C43  108.02  3.000
 GQH  H30  C41  C42  107.57  3.000
 GQH  C43  C41  C42  110.55  3.000
 GQH  H30  C41  C40  108.65  3.000
 GQH  C42  C41  C40  109.48  3.000
 GQH  C43  C41  C40  112.41  3.000
 GQH  H33  C42  H32  107.68  3.000
 GQH  H33  C42  H31  107.67  3.000
 GQH  H32  C42  H31  107.67  3.000
 GQH  H33  C42  C41  111.65  3.000
 GQH  H32  C42  C41  111.07  3.000
 GQH  H31  C42  C41  110.92  3.000
 GQH  H36  C43  H35  107.56  3.000
 GQH  H36  C43  H34  107.95  3.000
 GQH  H35  C43  H34  107.17  3.000
 GQH  H36  C43  C41  111.04  3.000
 GQH  H35  C43  C41  110.53  3.000
 GQH  H34  C43  C41  112.39  3.000
 GQH  H37  N8   C9   117.83  3.000
 GQH  H37  N8   C7   118.75  3.000
 GQH  C9   N8   C7   121.10  3.000
 GQH  N52  N51  C6   116.13  3.000
 GQH  N53  N52  N51  173.91  3.000
 GQH  H40  C54  H39  107.20  3.000
 GQH  H40  C54  C55  110.84  3.000
 GQH  H39  C54  C55  110.54  3.000
 GQH  H40  C54  C6   108.20  3.000
 GQH  H39  C54  C6   108.73  3.000
 GQH  C55  C54  C6   111.20  3.000
 GQH  C56  C55  C60  118.72  3.000
 GQH  C60  C55  C54  120.75  3.000
 GQH  C56  C55  C54  120.46  3.000
 GQH  H41  C60  C59  119.70  3.000
 GQH  H41  C60  C55  119.58  3.000
 GQH  C59  C60  C55  120.72  3.000
 GQH  H42  C59  C58  120.13  3.000
 GQH  H42  C59  C60  119.77  3.000
 GQH  C58  C59  C60  120.10  3.000
 GQH  H43  C58  C57  120.18  3.000
 GQH  H43  C58  C59  120.18  3.000
 GQH  C57  C58  C59  119.64  3.000
 GQH  H44  C57  C56  119.79  3.000
 GQH  H44  C57  C58  120.13  3.000
 GQH  C56  C57  C58  120.08  3.000
 GQH  H45  C56  C57  119.59  3.000
 GQH  H45  C56  C55  119.67  3.000
 GQH  C57  C56  C55  120.74  3.000
 GQH  H7   C26  H6   108.75  3.000
 GQH  H7   C26  S27  107.19  3.000
 GQH  H6   C26  S27  106.77  3.000
 GQH  H7   C26  C25  111.69  3.000
 GQH  H6   C26  C25  111.91  3.000
 GQH  S27  C26  C25  110.29  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
 GQH  CONST_01  C20  C23  C24  C17     0.00   0.0  0
 GQH  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 GQH  CONST_03  C19  C20  C23  C24     0.00   0.0  0
 GQH  CONST_04  C19  C18  C17  C24     0.00   0.0  0
 GQH  CONST_05  C23  C20  C19  C18     0.00   0.0  0
 GQH  CONST_06  C23  C24  C17  C18     0.00   0.0  0
 GQH  CONST_07  C58  C57  C56  C55     0.00   0.0  0
 GQH  CONST_08  C58  C59  C60  C55     0.00   0.0  0
 GQH  CONST_09  C57  C56  C55  C60     0.00   0.0  0
 GQH  CONST_10  C57  C58  C59  C60     0.00   0.0  0
 GQH  CONST_11  C56  C57  C58  C59     0.00   0.0  0
 GQH  CONST_12  C56  C55  C60  C59     0.00   0.0  0
 GQH  CONST_13  C24  C23  C20  C21   180.00   0.0  0
 GQH  CONST_14  C18  C19  C20  C21   180.00   0.0  0
 GQH  CONST_15  C16  C17  C18  C19   180.00   0.0  0
 GQH  CONST_16  C16  C17  C24  C23   180.00   0.0  0
 GQH  CONST_17  C57  C56  C55  C54   180.00   0.0  0
 GQH  CONST_18  C59  C60  C55  C54   180.00   0.0  0
 GQH  CONST_19  H16  C23  C24  C17   180.00   0.0  0
 GQH  CONST_20  H12  C19  C18  C17   180.00   0.0  0
 GQH  CONST_21  H5   C24  C23  C20   180.00   0.0  0
 GQH  CONST_22  H11  C18  C19  C20   180.00   0.0  0
 GQH  CONST_23  H44  C57  C56  C55   180.00   0.0  0
 GQH  CONST_24  H42  C59  C60  C55   180.00   0.0  0
 GQH  CONST_25  H45  C56  C55  C60   180.00   0.0  0
 GQH  CONST_26  H43  C58  C59  C60   180.00   0.0  0
 GQH  CONST_27  H41  C60  C59  C58   180.00   0.0  0
 GQH  CONST_29  C12  C13  N14  C15   180.00   0.0  0
 GQH  CONST_30  O31  C13  N14  C15     0.00   0.0  0
 GQH  CONST_31  C9   C10  N11  C12   180.00   0.0  0
 GQH  CONST_32  O39  C10  N11  C12     0.00   0.0  0
 GQH  CONST_33  O44  C7   N8   C9      0.00   0.0  0
 GQH  CONST_34  H37  N8   C7   C6      0.00   0.0  0
 GQH  CONST_35  H21  N14  C13  O31   180.00   0.0  0
 GQH  CONST_36  H26  N11  C10  O39   180.00   0.0  0
 GQH  Var_01    C56  C55  C54  C6    -77.75  30.0  3
 GQH  Var_02    C24  C17  C16  C15   -78.34  30.0  1
 GQH  Var_03    N22  C21  C20  C19    66.79  30.0  1
 GQH  Var_04    H13  N22  C21  C20    66.37  30.0  3
 GQH  Var_05    S27  C26  C25  C15  -178.55  30.0  3
 GQH  Var_06    C25  C26  S27  C28  -179.97  30.0  2
 GQH  Var_07    C43  C41  C40  C9    -56.40  30.0  2
 GQH  Var_08    H8   C28  S27  C26    60.68  30.0  3
 GQH  Var_09    H34  C43  C41  C40    62.77  30.0  3
 GQH  Var_10    H31  C42  C41  C40    63.28  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
 GQH  chir_01  C6   N51  C7   C54  positiv
 GQH  chir_02  C15  N14  C25  C16  positiv
 GQH  chir_03  C12  N11  C13  C32  positiv
 GQH  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
 GQH  plan-1  C17  0.020
 GQH  plan-1  C20  0.020
 GQH  plan-1  C21  0.020
 GQH  plan-1  C24  0.020
 GQH  plan-1  C18  0.020
 GQH  plan-1  C19  0.020
 GQH  plan-1  C23  0.020
 GQH  plan-1  C16  0.020
 GQH  plan-1  H5   0.020
 GQH  plan-1  H11  0.020
 GQH  plan-1  H12  0.020
 GQH  plan-1  H16  0.020
 GQH  plan-2  C54  0.020
 GQH  plan-2  C55  0.020
 GQH  plan-2  C60  0.020
 GQH  plan-2  C59  0.020
 GQH  plan-2  C58  0.020
 GQH  plan-2  C57  0.020
 GQH  plan-2  C56  0.020
 GQH  plan-2  H41  0.020
 GQH  plan-2  H42  0.020
 GQH  plan-2  H43  0.020
 GQH  plan-2  H44  0.020
 GQH  plan-2  H45  0.020
 GQH  plan-3  C6   0.020
 GQH  plan-3  C7   0.020
 GQH  plan-3  C9   0.020
 GQH  plan-3  N8   0.020
 GQH  plan-3  O44  0.020
 GQH  plan-3  H37  0.020
 GQH  plan-4  C10  0.020
 GQH  plan-4  C12  0.020
 GQH  plan-4  N11  0.020
 GQH  plan-4  O39  0.020
 GQH  plan-4  C9   0.020
 GQH  plan-4  H26  0.020
 GQH  plan-5  C13  0.020
 GQH  plan-5  C15  0.020
 GQH  plan-5  N14  0.020
 GQH  plan-5  O31  0.020
 GQH  plan-5  C12  0.020
 GQH  plan-5  H21  0.020
 GQH  plan-6  C6   0.020
 GQH  plan-6  N51  0.020
 GQH  plan-6  N52  0.020
 GQH  plan-6  N53  0.020

