# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:37:54 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)C(C)(C)O)cc1
#
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
 GQK  GQK  (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-3,4-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide  ligand  86  42  .  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_GQK
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
 GQK  C4   C  CR16  0  -0.227  -2.3793   0.0297  -3.2523
 GQK  C5   C  CR16  0  -0.317  -3.3433  -0.4076  -2.3545
 GQK  C6   C  CR6   0   0.153  -4.4074   0.4138  -1.9896
 GQK  C7   C  CH2   0  -0.532  -5.4180  -0.0244  -0.9673
 GQK  C8   C  CH1   0  -0.115  -5.0239   0.4363   0.4455
 GQK  C24  C  CH1   0  -0.218  -1.2610   0.0481   0.8597
 GQK  C36  C  CH2   0  -0.305   7.4634  -0.4966  -2.4393
 GQK  C35  C  CH2   0  -0.189   8.8056   0.0001  -1.9381
 GQK  O34  O  O2    0  -0.484   8.9351  -0.1761  -0.5439
 GQK  C33  C  CH2   0  -0.185   7.8970   0.4848   0.1441
 GQK  C32  C  CH2   0  -0.317   6.5313   0.0077  -0.3112
 GQK  N31  N  NT    0  -0.415   6.3923   0.1932  -1.7432
 GQK  C30  C  CH2   0  -0.402   5.0952  -0.1979  -2.2226
 GQK  O37  O  O     0  -0.492   4.2383   1.9748  -1.6296
 GQK  N28  N  NH1   0  -0.636   2.7936   0.2417  -1.6873
 GQK  C27  C  CH1   0  -0.202   1.6054   1.0120  -1.4163
 GQK  C38  C  CH3   0  -0.646   1.0065   1.6180  -2.6863
 GQK  O39  O  O     0  -0.482   0.5488  -1.1022  -1.0031
 GQK  N25  N  NH1   0  -0.626  -0.2559   0.7177   0.0808
 GQK  C40  C  CH2   0  -0.519  -0.8649   0.0035   2.3501
 GQK  C41  C  CR6   0   0.122   0.4438  -0.7019   2.5504
 GQK  C48  C  CR16  0  -0.284   0.4928  -2.0853   2.7181
 GQK  C47  C  CR16  0  -0.329   1.6950  -2.7522   2.8561
 GQK  C44  C  CR6   0   0.366   2.8984  -2.0448   2.8226
 GQK  O45  O  O2    0  -0.471   4.0236  -2.7732   2.9735
 GQK  C46  C  CH3   0  -0.438   5.2653  -2.1026   2.9726
 GQK  C43  C  CR16  0  -0.362   2.8700  -0.6646   2.6483
 GQK  C42  C  CR16  0  -0.289   1.6484  -0.0125   2.5190
 GQK  N22  N  NH1   0  -0.664  -3.6735  -0.0170   0.7348
 GQK  C3   C  CR16  0  -0.267  -2.4727   1.2959  -3.8127
 GQK  C2   C  CR16  0  -0.243  -3.5348   2.1209  -3.4659
 GQK  C1   C  CR16  0  -0.298  -4.4891   1.6823  -2.5586
 GQK  C9   C  CH1   0   0.080  -5.9405  -0.0606   1.5841
 GQK  O21  O  OH1   0  -0.668  -5.3956   0.3364   2.8191
 GQK  H1   H  HCR6  0   0.245  -1.5532  -0.6206  -3.5109
 GQK  H2   H  HCR6  0   0.243  -3.2649  -1.4046  -1.9365
 GQK  H3   H  HCH2  0   0.266  -6.3972   0.3801  -1.2161
 GQK  H4   H  HCH2  0   0.244  -5.5171  -1.1142  -0.9766
 GQK  H5   H  HCH1  0   0.266  -4.9924   1.5267   0.4708
 GQK  H6   H  HCH1  0   0.287  -1.3479  -0.9725   0.4861
 GQK  H8   H  HCH2  0   0.201   7.4034  -1.5906  -2.3089
 GQK  H9   H  HCH2  0   0.238   9.6137  -0.5562  -2.4150
 GQK  H10  H  HCH2  0   0.202   8.9221   1.0606  -2.2025
 GQK  H11  H  HCH2  0   0.237   8.0284   0.2832   1.2084
 GQK  H12  H  HCH2  0   0.203   7.9674   1.5716  -0.0044
 GQK  H13  H  HCH2  0   0.200   6.3964  -1.0519  -0.0295
 GQK  H14  H  HCH2  0   0.244   5.7693   0.5837   0.2191
 GQK  H16  H  HCH2  0   0.283   5.1090  -0.1984  -3.3180
 GQK  H17  H  HCH2  0   0.225   4.8174  -1.2213  -1.9204
 GQK  H18  H  HNH1  0   0.398   2.6730  -0.7477  -1.8457
 GQK  H19  H  HCH1  0   0.270   1.8687   1.8185  -0.7282
 GQK  H20  H  HCH3  0   0.241   0.1184   2.2069  -2.4596
 GQK  H21  H  HCH3  0   0.250   1.7334   2.2713  -3.1669
 GQK  H22  H  HCH3  0   0.233   0.7257   0.8355  -3.3912
 GQK  H23  H  HNH1  0   0.402  -0.1286   1.7041   0.2499
 GQK  H24  H  HCH2  0   0.263  -0.8090   1.0271   2.7292
 GQK  H25  H  HCH2  0   0.263  -1.6580  -0.5008   2.9076
 GQK  H26  H  HCR6  0   0.246  -0.4281  -2.6566   2.7491
 GQK  H27  H  HCR6  0   0.259   1.7112  -3.8264   2.9938
 GQK  H28  H  HCH3  0   0.219   5.4615  -1.6075   2.0171
 GQK  H29  H  HCH3  0   0.229   5.3342  -1.3603   3.7723
 GQK  H30  H  HCH3  0   0.261   6.0286  -2.8603   3.1324
 GQK  H31  H  HCR6  0   0.270   3.7784  -0.0783   2.6138
 GQK  H32  H  HCR6  0   0.248   1.6493   1.0643   2.3976
 GQK  H33  H  HNH1  0   0.401  -3.5162  -1.0138   0.6885
 GQK  H34  H  HCR6  0   0.250  -1.7228   1.6377  -4.5146
 GQK  H35  H  HCR6  0   0.250  -3.6201   3.1086  -3.9008
 GQK  H36  H  HCR6  0   0.241  -5.3103   2.3371  -2.2887
 GQK  H37  H  HCH1  0   0.206  -5.9927  -1.1608   1.5186
 GQK  H38  H  HOH1  0   0.448  -4.4759   0.0504   2.8381
 GQK  C10  C  CT    0   0.191  -7.3928   0.4566   1.5550
 GQK  C23  C  C     0   0.578  -2.5888   0.7824   0.7080
 GQK  C11  C  CH3   0  -0.661  -8.1134   0.0571   2.8446
 GQK  C12  C  CH3   0  -0.695  -7.4571   1.9718   1.3738
 GQK  O13  O  OH1   0  -0.671  -8.0091  -0.2063   0.4617
 GQK  C26  C  C     0   0.578   0.5885   0.0911  -0.7502
 GQK  O49  O  O     0  -0.469  -2.6310   1.9973   0.6366
 GQK  C29  C  C     0   0.534   4.0128   0.7873  -1.8050
 GQK  H7   H  HCH2  0   0.246   7.3865  -0.2961  -3.5107
 GQK  H39  H  HCH3  0   0.231  -7.7322   0.5849   3.7168
 GQK  H40  H  HCH3  0   0.226  -9.1759   0.2970   2.7567
 GQK  H41  H  HCH3  0   0.229  -8.0283  -1.0156   3.0295
 GQK  H42  H  HCH3  0   0.236  -7.0803   2.2833   0.3985
 GQK  H43  H  HCH3  0   0.237  -8.4894   2.3200   1.4518
 GQK  H44  H  HCH3  0   0.234  -6.8798   2.4869   2.1414
 GQK  H45  H  HOH1  0   0.448  -8.9199   0.1015   0.4016

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
 GQK  C36  C35  single    1.516  0.020  1.516
 GQK  C36  N31  single    1.452  0.020  1.452
 GQK  C30  N31  single    1.437  0.020  1.437
 GQK  C30  C29  single    1.522  0.020  1.522
 GQK  C35  O34  single    1.411  0.020  1.411
 GQK  N31  C32  single    1.451  0.020  1.451
 GQK  C29  O37  double    1.221  0.020  1.221
 GQK  C29  N28  single    1.341  0.020  1.341
 GQK  N28  C27  single    1.442  0.020  1.442
 GQK  O34  C33  single    1.410  0.020  1.410
 GQK  C32  C33  single    1.517  0.020  1.517
 GQK  C38  C27  single    1.529  0.020  1.529
 GQK  C27  C26  single    1.525  0.020  1.525
 GQK  C26  O39  double    1.220  0.020  1.220
 GQK  C26  N25  single    1.340  0.020  1.340
 GQK  C47  C48  aromatic  1.382  0.020  1.382
 GQK  C47  C44  aromatic  1.396  0.020  1.396
 GQK  C48  C41  aromatic  1.394  0.020  1.394
 GQK  N25  C24  single    1.437  0.020  1.437
 GQK  O45  C44  single    1.349  0.020  1.349
 GQK  O45  C46  single    1.411  0.020  1.411
 GQK  C44  C43  aromatic  1.391  0.020  1.391
 GQK  C41  C40  single    1.500  0.020  1.500
 GQK  C41  C42  aromatic  1.388  0.020  1.388
 GQK  C24  C40  single    1.543  0.020  1.543
 GQK  C24  C23  single    1.525  0.020  1.525
 GQK  O49  C23  double    1.218  0.020  1.218
 GQK  C43  C42  aromatic  1.391  0.020  1.391
 GQK  C23  N22  single    1.348  0.020  1.348
 GQK  C4   C3   aromatic  1.388  0.020  1.388
 GQK  C4   C5   aromatic  1.388  0.020  1.388
 GQK  C3   C2   aromatic  1.389  0.020  1.389
 GQK  C5   C6   aromatic  1.393  0.020  1.393
 GQK  N22  C8   single    1.454  0.020  1.454
 GQK  C12  C10  single    1.527  0.020  1.527
 GQK  C2   C1   aromatic  1.388  0.020  1.388
 GQK  O13  C10  single    1.419  0.020  1.419
 GQK  C6   C1   aromatic  1.393  0.020  1.393
 GQK  C6   C7   single    1.503  0.020  1.503
 GQK  C8   C7   single    1.537  0.020  1.537
 GQK  C8   C9   single    1.544  0.020  1.544
 GQK  C10  C9   single    1.542  0.020  1.542
 GQK  C10  C11  single    1.530  0.020  1.530
 GQK  C9   O21  single    1.407  0.020  1.407
 GQK  C4   H1   single    0.930  0.020  1.080
 GQK  C5   H2   single    0.930  0.020  1.080
 GQK  C7   H3   single    0.970  0.020  1.090
 GQK  C7   H4   single    0.970  0.020  1.090
 GQK  C8   H5   single    0.970  0.020  1.090
 GQK  C24  H6   single    0.970  0.020  1.090
 GQK  C36  H7   single    0.970  0.020  1.090
 GQK  C36  H8   single    0.970  0.020  1.090
 GQK  C35  H9   single    0.970  0.020  1.090
 GQK  C35  H10  single    0.970  0.020  1.090
 GQK  C33  H11  single    0.970  0.020  1.090
 GQK  C33  H12  single    0.970  0.020  1.090
 GQK  C32  H13  single    0.970  0.020  1.090
 GQK  C32  H14  single    0.970  0.020  1.090
 GQK  C30  H16  single    0.970  0.020  1.090
 GQK  C30  H17  single    0.970  0.020  1.090
 GQK  N28  H18  single    0.860  0.020  1.020
 GQK  C27  H19  single    0.970  0.020  1.090
 GQK  C38  H20  single    0.970  0.020  1.090
 GQK  C38  H21  single    0.970  0.020  1.090
 GQK  C38  H22  single    0.970  0.020  1.090
 GQK  N25  H23  single    0.860  0.020  1.020
 GQK  C40  H24  single    0.970  0.020  1.090
 GQK  C40  H25  single    0.970  0.020  1.090
 GQK  C48  H26  single    0.930  0.020  1.080
 GQK  C47  H27  single    0.930  0.020  1.080
 GQK  C46  H28  single    0.970  0.020  1.090
 GQK  C46  H29  single    0.970  0.020  1.090
 GQK  C46  H30  single    0.970  0.020  1.090
 GQK  C43  H31  single    0.930  0.020  1.080
 GQK  C42  H32  single    0.930  0.020  1.080
 GQK  N22  H33  single    0.860  0.020  1.020
 GQK  C3   H34  single    0.930  0.020  1.080
 GQK  C2   H35  single    0.930  0.020  1.080
 GQK  C1   H36  single    0.930  0.020  1.080
 GQK  C9   H37  single    0.970  0.020  1.090
 GQK  O21  H38  single    0.850  0.020  0.980
 GQK  C11  H39  single    0.970  0.020  1.090
 GQK  C11  H40  single    0.970  0.020  1.090
 GQK  C11  H41  single    0.970  0.020  1.090
 GQK  C12  H42  single    0.970  0.020  1.090
 GQK  C12  H43  single    0.970  0.020  1.090
 GQK  C12  H44  single    0.970  0.020  1.090
 GQK  O13  H45  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
 GQK  H1   C4   C3   120.19  3.000
 GQK  H1   C4   C5   119.68  3.000
 GQK  C3   C4   C5   120.12  3.000
 GQK  H2   C5   C6   119.78  3.000
 GQK  H2   C5   C4   119.27  3.000
 GQK  C6   C5   C4   120.95  3.000
 GQK  C1   C6   C7   120.27  3.000
 GQK  C7   C6   C5   121.33  3.000
 GQK  C1   C6   C5   118.36  3.000
 GQK  H4   C7   H3   106.67  3.000
 GQK  H4   C7   C8   109.24  3.000
 GQK  H3   C7   C8   109.23  3.000
 GQK  H4   C7   C6   110.22  3.000
 GQK  H3   C7   C6   109.94  3.000
 GQK  C8   C7   C6   111.43  3.000
 GQK  H5   C8   C9   108.76  3.000
 GQK  H5   C8   N22  106.27  3.000
 GQK  C9   C8   N22  107.72  3.000
 GQK  H5   C8   C7   109.16  3.000
 GQK  C9   C8   C7   115.41  3.000
 GQK  N22  C8   C7   109.12  3.000
 GQK  H6   C24  C23  110.32  3.000
 GQK  H6   C24  C40  108.93  3.000
 GQK  C23  C24  C40  109.49  3.000
 GQK  H6   C24  N25  107.83  3.000
 GQK  C23  C24  N25  109.31  3.000
 GQK  C40  C24  N25  110.94  3.000
 GQK  H8   C36  H7   107.10  3.000
 GQK  H8   C36  N31  111.99  3.000
 GQK  H7   C36  N31  109.33  3.000
 GQK  H8   C36  C35  109.50  3.000
 GQK  H7   C36  C35  109.04  3.000
 GQK  N31  C36  C35  109.81  3.000
 GQK  H10  C35  H9   107.96  3.000
 GQK  H10  C35  O34  110.39  3.000
 GQK  H9   C35  O34  107.47  3.000
 GQK  H10  C35  C36  109.29  3.000
 GQK  H9   C35  C36  110.13  3.000
 GQK  O34  C35  C36  111.52  3.000
 GQK  C33  O34  C35  110.86  3.000
 GQK  H12  C33  H11  107.87  3.000
 GQK  H12  C33  C32  109.16  3.000
 GQK  H11  C33  C32  110.07  3.000
 GQK  H12  C33  O34  110.51  3.000
 GQK  H11  C33  O34  107.50  3.000
 GQK  C32  C33  O34  111.65  3.000
 GQK  H14  C32  H13  107.27  3.000
 GQK  H14  C32  N31  110.17  3.000
 GQK  H13  C32  N31  111.27  3.000
 GQK  H14  C32  C33  108.45  3.000
 GQK  H13  C32  C33  109.58  3.000
 GQK  N31  C32  C33  110.02  3.000
 GQK  C30  N31  C32  112.39  3.000
 GQK  C32  N31  C36  109.99  3.000
 GQK  C30  N31  C36  112.13  3.000
 GQK  H17  C30  H16  106.06  3.000
 GQK  H17  C30  C29  110.27  3.000
 GQK  H16  C30  C29  106.48  3.000
 GQK  H17  C30  N31  112.86  3.000
 GQK  H16  C30  N31  108.80  3.000
 GQK  C29  C30  N31  111.98  3.000
 GQK  H18  N28  C27  117.05  3.000
 GQK  H18  N28  C29  119.59  3.000
 GQK  C27  N28  C29  123.26  3.000
 GQK  H19  C27  C38  108.96  3.000
 GQK  H19  C27  N28  108.32  3.000
 GQK  C38  C27  N28  112.24  3.000
 GQK  H19  C27  C26  109.35  3.000
 GQK  C38  C27  C26  109.93  3.000
 GQK  N28  C27  C26  108.00  3.000
 GQK  H22  C38  H21  108.49  3.000
 GQK  H22  C38  H20  108.22  3.000
 GQK  H21  C38  H20  108.15  3.000
 GQK  H22  C38  C27  110.70  3.000
 GQK  H21  C38  C27  110.04  3.000
 GQK  H20  C38  C27  111.14  3.000
 GQK  H23  N25  C26  118.79  3.000
 GQK  H23  N25  C24  116.94  3.000
 GQK  C26  N25  C24  123.98  3.000
 GQK  H25  C40  H24  106.99  3.000
 GQK  H25  C40  C41  110.37  3.000
 GQK  H24  C40  C41  110.45  3.000
 GQK  H25  C40  C24  108.65  3.000
 GQK  H24  C40  C24  108.73  3.000
 GQK  C41  C40  C24  111.51  3.000
 GQK  C42  C41  C48  117.70  3.000
 GQK  C42  C41  C40  121.36  3.000
 GQK  C48  C41  C40  120.88  3.000
 GQK  H26  C48  C47  118.81  3.000
 GQK  H26  C48  C41  119.76  3.000
 GQK  C47  C48  C41  121.43  3.000
 GQK  H27  C47  C44  119.52  3.000
 GQK  H27  C47  C48  120.29  3.000
 GQK  C44  C47  C48  120.19  3.000
 GQK  C43  C44  O45  124.52  3.000
 GQK  C43  C44  C47  119.21  3.000
 GQK  O45  C44  C47  116.27  3.000
 GQK  C46  O45  C44  118.51  3.000
 GQK  H30  C46  H29  108.75  3.000
 GQK  H30  C46  H28  108.53  3.000
 GQK  H29  C46  H28  108.69  3.000
 GQK  H30  C46  O45  106.64  3.000
 GQK  H29  C46  O45  112.18  3.000
 GQK  H28  C46  O45  111.93  3.000
 GQK  H31  C43  C42  118.72  3.000
 GQK  H31  C43  C44  121.63  3.000
 GQK  C42  C43  C44  119.65  3.000
 GQK  H32  C42  C43  118.40  3.000
 GQK  H32  C42  C41  119.78  3.000
 GQK  C43  C42  C41  121.82  3.000
 GQK  H33  N22  C23  117.33  3.000
 GQK  H33  N22  C8   116.31  3.000
 GQK  C23  N22  C8   123.97  3.000
 GQK  H34  C3   C2   120.28  3.000
 GQK  H34  C3   C4   120.21  3.000
 GQK  C2   C3   C4   119.51  3.000
 GQK  H35  C2   C1   119.79  3.000
 GQK  H35  C2   C3   120.12  3.000
 GQK  C1   C2   C3   120.09  3.000
 GQK  H36  C1   C2   119.51  3.000
 GQK  H36  C1   C6   119.52  3.000
 GQK  C2   C1   C6   120.97  3.000
 GQK  H37  C9   O21  110.59  3.000
 GQK  H37  C9   C10  106.78  3.000
 GQK  O21  C9   C10  106.66  3.000
 GQK  H37  C9   C8   107.77  3.000
 GQK  O21  C9   C8   109.07  3.000
 GQK  C10  C9   C8   115.93  3.000
 GQK  H38  O21  C9   107.66  3.000
 GQK  O13  C10  C12  110.71  3.000
 GQK  O13  C10  C11  108.83  3.000
 GQK  C12  C10  C11  109.82  3.000
 GQK  C11  C10  C9   109.88  3.000
 GQK  O13  C10  C9   105.48  3.000
 GQK  C12  C10  C9   112.00  3.000
 GQK  N22  C23  O49  124.41  3.000
 GQK  N22  C23  C24  114.40  3.000
 GQK  O49  C23  C24  121.10  3.000
 GQK  H41  C11  H40  107.77  3.000
 GQK  H41  C11  H39  108.27  3.000
 GQK  H40  C11  H39  107.37  3.000
 GQK  H41  C11  C10  111.25  3.000
 GQK  H40  C11  C10  109.43  3.000
 GQK  H39  C11  C10  112.57  3.000
 GQK  H44  C12  H43  107.44  3.000
 GQK  H44  C12  H42  108.16  3.000
 GQK  H43  C12  H42  107.41  3.000
 GQK  H44  C12  C10  111.29  3.000
 GQK  H43  C12  C10  110.34  3.000
 GQK  H42  C12  C10  112.02  3.000
 GQK  H45  O13  C10  108.02  3.000
 GQK  N25  C26  O39  124.41  3.000
 GQK  N25  C26  C27  114.11  3.000
 GQK  O39  C26  C27  121.44  3.000
 GQK  N28  C29  O37  123.43  3.000
 GQK  N28  C29  C30  114.04  3.000
 GQK  O37  C29  C30  122.51  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
 GQK  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 GQK  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 GQK  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 GQK  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 GQK  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 GQK  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 GQK  CONST_07  C44  C47  C48  C41     0.00   0.0  0
 GQK  CONST_08  C44  C43  C42  C41     0.00   0.0  0
 GQK  CONST_09  C43  C44  C47  C48     0.00   0.0  0
 GQK  CONST_10  C43  C42  C41  C48     0.00   0.0  0
 GQK  CONST_11  C42  C41  C48  C47     0.00   0.0  0
 GQK  CONST_12  C42  C43  C44  C47     0.00   0.0  0
 GQK  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 GQK  CONST_14  C2   C1   C6   C7    180.00   0.0  0
 GQK  CONST_15  C47  C48  C41  C40   180.00   0.0  0
 GQK  CONST_16  C43  C42  C41  C40   180.00   0.0  0
 GQK  CONST_17  O45  C44  C47  C48   180.00   0.0  0
 GQK  CONST_18  C42  C43  C44  O45   180.00   0.0  0
 GQK  CONST_19  H35  C2   C3   C4    180.00   0.0  0
 GQK  CONST_20  H34  C3   C4   C5    180.00   0.0  0
 GQK  CONST_21  H36  C1   C6   C5    180.00   0.0  0
 GQK  CONST_22  H1   C4   C5   C6    180.00   0.0  0
 GQK  CONST_23  H27  C47  C48  C41   180.00   0.0  0
 GQK  CONST_24  H31  C43  C42  C41   180.00   0.0  0
 GQK  CONST_25  H32  C42  C41  C48   180.00   0.0  0
 GQK  CONST_26  H26  C48  C47  C44   180.00   0.0  0
 GQK  CONST_27  H2   C5   C4   C3    180.00   0.0  0
 GQK  CONST_28  C24  C23  N22  C8    180.00   0.0  0
 GQK  CONST_29  O49  C23  N22  C8      0.00   0.0  0
 GQK  CONST_30  C27  C26  N25  C24   180.00   0.0  0
 GQK  CONST_31  O39  C26  N25  C24     0.00   0.0  0
 GQK  CONST_32  C27  N28  C29  C30   180.00   0.0  0
 GQK  CONST_33  C27  N28  C29  O37     0.00   0.0  0
 GQK  CONST_34  H33  N22  C23  C24     0.00   0.0  0
 GQK  CONST_35  H18  N28  C29  C30     0.00   0.0  0
 GQK  CONST_36  H23  N25  C26  C27     0.00   0.0  0
 GQK  Var_01    C33  C32  N31  C36    56.45  30.0  1
 GQK  Var_02    C32  N31  C36  C35   -56.73  30.0  1
 GQK  Var_03    C32  C33  O34  C35    57.14  30.0  1
 GQK  Var_04    N31  C36  C35  O34    57.45  30.0  1
 GQK  Var_05    N31  C32  C33  O34   -56.85  30.0  1
 GQK  Var_06    H9   C35  O34  C33  -178.27  30.0  1
 GQK  Var_07    C8   C7   C6   C5     92.29  30.0  2
 GQK  Var_08    C48  C41  C40  C24   -87.54  30.0  3
 GQK  Var_09    C29  C30  N31  C36  -163.31  30.0  3
 GQK  Var_10    C43  C44  O45  C46     0.78  30.0  2
 GQK  Var_11    O37  C29  C30  N31    29.56  30.0  3
 GQK  Var_12    H28  C46  O45  C44   -62.95  30.0  3
 GQK  Var_13    H42  C12  C10  C9     65.75  30.0  3
 GQK  Var_14    H39  C11  C10  C9     68.88  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
 GQK  chir_01  C8   N22  C7   C9   negativ
 GQK  chir_02  C24  N25  C23  C40  positiv
 GQK  chir_03  C27  N28  C26  C38  positiv
 GQK  chir_04  C9   O21  C8   C10  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
 GQK  plan-1  C4   0.020
 GQK  plan-1  C5   0.020
 GQK  plan-1  C6   0.020
 GQK  plan-1  C7   0.020
 GQK  plan-1  C3   0.020
 GQK  plan-1  C2   0.020
 GQK  plan-1  C1   0.020
 GQK  plan-1  H1   0.020
 GQK  plan-1  H2   0.020
 GQK  plan-1  H34  0.020
 GQK  plan-1  H35  0.020
 GQK  plan-1  H36  0.020
 GQK  plan-2  C40  0.020
 GQK  plan-2  C41  0.020
 GQK  plan-2  C48  0.020
 GQK  plan-2  C47  0.020
 GQK  plan-2  C44  0.020
 GQK  plan-2  O45  0.020
 GQK  plan-2  C43  0.020
 GQK  plan-2  C42  0.020
 GQK  plan-2  H26  0.020
 GQK  plan-2  H27  0.020
 GQK  plan-2  H31  0.020
 GQK  plan-2  H32  0.020
 GQK  plan-3  C24  0.020
 GQK  plan-3  C27  0.020
 GQK  plan-3  O39  0.020
 GQK  plan-3  N25  0.020
 GQK  plan-3  H23  0.020
 GQK  plan-3  C26  0.020
 GQK  plan-4  C30  0.020
 GQK  plan-4  O37  0.020
 GQK  plan-4  N28  0.020
 GQK  plan-4  C27  0.020
 GQK  plan-4  H18  0.020
 GQK  plan-4  C29  0.020
 GQK  plan-5  C8   0.020
 GQK  plan-5  C24  0.020
 GQK  plan-5  N22  0.020
 GQK  plan-5  H33  0.020
 GQK  plan-5  C23  0.020
 GQK  plan-5  O49  0.020

