# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:36:58 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)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
 GQQ  GQQ  ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrazine-2-carboxamide  ligand  85  41  .  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_GQQ
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
 GQQ  C4   C  CR16  0  -0.105   5.5220  -4.5419   1.6594
 GQQ  C6   C  CR6   0   0.071   5.5063  -2.8457   0.1612
 GQQ  C7   C  C     0   0.546   4.7600  -1.7587  -0.5563
 GQQ  C10  C  C     0   0.583   1.4865  -0.4215   0.2422
 GQQ  C13  C  C     0   0.594  -1.4189   1.0950   0.3107
 GQQ  C15  C  CH1   0  -0.086  -3.7698   0.3593   0.5829
 GQQ  C17  C  CR6   0   0.144  -3.2854  -2.0016  -0.2114
 GQQ  C20  C  CR6   0   0.098  -1.7482  -3.6385  -1.9174
 GQQ  C21  C  CH2   0  -0.357  -0.9498  -4.5513  -2.8098
 GQQ  C24  C  CR16  0  -0.307  -3.7641  -2.3869  -1.4641
 GQQ  C28  C  CH3   0  -0.784  -5.2884   5.3306   1.7574
 GQQ  C18  C  CR16  0  -0.280  -2.0206  -2.4380   0.1661
 GQQ  C19  C  CR16  0  -0.289  -1.2630  -3.2402  -0.6784
 GQQ  N22  N  NH2   0  -0.788  -1.6754  -5.7859  -3.0708
 GQQ  C23  C  CR16  0  -0.268  -3.0138  -3.1976  -2.3001
 GQQ  C16  C  CH2   0  -0.522  -4.1183  -1.1317   0.6869
 GQQ  C25  C  CH2   0  -0.429  -4.7715   1.1996   1.3770
 GQQ  S27  S  S     0   1.196  -5.6810   3.6443   2.1607
 GQQ  O29  O  OS    0  -0.689  -7.0302   3.3469   1.6759
 GQQ  O30  O  OS    0  -0.690  -5.4083   3.4245   3.5824
 GQQ  N14  N  NH1   0  -0.631  -2.4221   0.5967   1.0499
 GQQ  O31  O  O     0  -0.478  -1.5262   1.4492  -0.8514
 GQQ  C12  C  CH1   0  -0.250  -0.0983   1.2531   1.0671
 GQQ  C32  C  CH2   0  -0.430   0.0676   2.7138   1.4877
 GQQ  C33  C  CH1   0  -0.228   1.3594   3.0151   2.2510
 GQQ  C38  C  CH3   0  -0.653   1.3820   4.4881   2.6472
 GQQ  C34  C  CH3   0  -0.669   1.5340   2.1214   3.4739
 GQQ  N11  N  NH1   0  -0.626   1.0038   0.8295   0.2387
 GQQ  O39  O  O     0  -0.481   1.1070  -1.2905   1.0123
 GQQ  C9   C  CH1   0  -0.201   2.5578  -0.7164  -0.8023
 GQQ  C40  C  CH2   0  -0.402   1.9328  -1.2871  -2.0882
 GQQ  C41  C  CH1   0  -0.271   1.0219  -0.3484  -2.8778
 GQQ  C43  C  CH3   0  -0.664   1.7373   0.9240  -3.3223
 GQQ  C42  C  CH3   0  -0.660   0.4632  -1.0848  -4.0914
 GQQ  N8   N  NH1   0  -0.652   3.4736  -1.6638  -0.2154
 GQQ  O44  O  O     0  -0.479   5.3240  -1.0424  -1.3713
 GQQ  N6   N  N     0  -0.382   4.8461  -3.5937   1.0355
 GQQ  C3   C  CR16  0  -0.087   6.8741  -4.7461   1.4062
 GQQ  N2   N  N     0  -0.351   7.5381  -4.0040   0.5334
 GQQ  C1   C  CR16  0  -0.059   6.8569  -3.0527  -0.0912
 GQQ  H1   H  HCR6  0   0.286   4.9890  -5.1552   2.3747
 GQQ  H2   H  HCH1  0   0.269  -3.8072   0.6587  -0.4660
 GQQ  H3   H  HCH2  0   0.227  -0.7756  -4.0610  -3.7718
 GQQ  H4   H  HCH2  0   0.210   0.0420  -4.7026  -2.3620
 GQQ  H5   H  HCR6  0   0.240  -4.7465  -2.0561  -1.7823
 GQQ  H6   H  HCH2  0   0.296  -3.5143   2.9720   1.5487
 GQQ  H7   H  HCH2  0   0.301  -4.6185   2.9943   0.1608
 GQQ  H8   H  HCH3  0   0.295  -5.4294   5.4888   0.6908
 GQQ  H9   H  HCH3  0   0.311  -5.9704   5.9652   2.3216
 GQQ  H10  H  HCH3  0   0.294  -4.2605   5.5416   2.0426
 GQQ  H11  H  HCR6  0   0.231  -1.6158  -2.1631   1.1317
 GQQ  H12  H  HCR6  0   0.235  -0.2804  -3.5667  -0.3584
 GQQ  H13  H  HNH2  0   0.350  -1.1449  -6.3559  -3.7176
 GQQ  H14  H  HNH2  0   0.341  -1.7413  -6.3237  -2.2153
 GQQ  H16  H  HCR6  0   0.241  -3.4182  -3.4985  -3.2593
 GQQ  H17  H  HCH2  0   0.252  -4.0119  -1.4468   1.7298
 GQQ  H18  H  HCH2  0   0.258  -5.1742  -1.2503   0.4346
 GQQ  H19  H  HCH2  0   0.266  -5.7764   0.9575   1.0279
 GQQ  H20  H  HCH2  0   0.255  -4.7204   0.9246   2.4342
 GQQ  H21  H  HNH1  0   0.400  -2.2161   0.3093   1.9947
 GQQ  H22  H  HCH1  0   0.279  -0.1022   0.6193   1.9548
 GQQ  H23  H  HCH2  0   0.245   0.0159   3.3518   0.5995
 GQQ  H24  H  HCH2  0   0.242  -0.7907   2.9822   2.1125
 GQQ  H25  H  HCH1  0   0.224   2.2032   2.8395   1.5753
 GQQ  H26  H  HCH3  0   0.229   2.3330   4.7543   3.1106
 GQQ  H27  H  HCH3  0   0.226   1.2432   5.1366   1.7805
 GQQ  H28  H  HCH3  0   0.216   0.5893   4.7160   3.3638
 GQQ  H29  H  HCH3  0   0.230   1.6696   1.0730   3.2045
 GQQ  H30  H  HCH3  0   0.234   2.4125   2.4198   4.0476
 GQQ  H31  H  HCH3  0   0.219   0.6660   2.1875   4.1340
 GQQ  H32  H  HNH1  0   0.404   1.3594   1.4866  -0.4382
 GQQ  H33  H  HCH1  0   0.274   3.1121   0.1946  -1.0384
 GQQ  H34  H  HCH2  0   0.240   2.7611  -1.6019  -2.7305
 GQQ  H35  H  HCH2  0   0.237   1.3813  -2.1944  -1.8247
 GQQ  H36  H  HCH1  0   0.248   0.1707  -0.0640  -2.2532
 GQQ  H37  H  HCH3  0   0.235   1.0619   1.5670  -3.8882
 GQQ  H38  H  HCH3  0   0.217   2.1159   1.5199  -2.4894
 GQQ  H39  H  HCH3  0   0.222   2.5897   0.6901  -3.9643
 GQQ  H40  H  HCH3  0   0.238  -0.1136  -1.9599  -3.7896
 GQQ  H41  H  HCH3  0   0.228  -0.1957  -0.4375  -4.6721
 GQQ  H42  H  HCH3  0   0.213   1.2653  -1.4218  -4.7526
 GQQ  H43  H  HNH1  0   0.405   3.1053  -2.3283   0.4520
 GQQ  H44  H  HCR6  0   0.288   7.4197  -5.5258   1.9228
 GQQ  H45  H  HCR6  0   0.284   7.3926  -2.4423  -0.8063
 GQQ  C26  C  CH2   0  -0.617  -4.5094   2.6873   1.2028

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
 GQQ  N2   C3   aromatic  1.324  0.020  1.324
 GQQ  N2   C1   aromatic  1.326  0.020  1.326
 GQQ  C3   C4   aromatic  1.391  0.020  1.391
 GQQ  C1   C6   aromatic  1.389  0.020  1.389
 GQQ  C4   N6   aromatic  1.321  0.020  1.321
 GQQ  C6   N6   aromatic  1.327  0.020  1.327
 GQQ  C6   C7   single    1.501  0.020  1.501
 GQQ  C7   O44  double    1.223  0.020  1.223
 GQQ  C7   N8   single    1.334  0.020  1.334
 GQQ  C43  C41  single    1.526  0.020  1.526
 GQQ  N8   C9   single    1.442  0.020  1.442
 GQQ  C42  C41  single    1.526  0.020  1.526
 GQQ  C40  C41  single    1.528  0.020  1.528
 GQQ  C40  C9   single    1.539  0.020  1.539
 GQQ  C9   C10  single    1.525  0.020  1.525
 GQQ  C10  O39  double    1.222  0.020  1.222
 GQQ  C10  N11  single    1.341  0.020  1.341
 GQQ  N11  C12  single    1.442  0.020  1.442
 GQQ  C33  C34  single    1.525  0.020  1.525
 GQQ  C33  C38  single    1.525  0.020  1.525
 GQQ  C33  C32  single    1.530  0.020  1.530
 GQQ  C12  C32  single    1.529  0.020  1.529
 GQQ  C12  C13  single    1.530  0.020  1.530
 GQQ  O31  C13  double    1.220  0.020  1.220
 GQQ  C13  N14  single    1.342  0.020  1.342
 GQQ  C21  N22  single    1.456  0.020  1.456
 GQQ  C21  C20  single    1.506  0.020  1.506
 GQQ  C23  C24  aromatic  1.385  0.020  1.385
 GQQ  C23  C20  aromatic  1.394  0.020  1.394
 GQQ  C24  C17  aromatic  1.395  0.020  1.395
 GQQ  N14  C15  single    1.446  0.020  1.446
 GQQ  C20  C19  aromatic  1.389  0.020  1.389
 GQQ  C15  C25  single    1.530  0.020  1.530
 GQQ  C15  C16  single    1.535  0.020  1.535
 GQQ  C28  S27  single    1.778  0.020  1.778
 GQQ  C17  C18  aromatic  1.390  0.020  1.390
 GQQ  C17  C16  single    1.502  0.020  1.502
 GQQ  C19  C18  aromatic  1.389  0.020  1.389
 GQQ  C25  C26  single    1.521  0.020  1.521
 GQQ  C26  S27  single    1.791  0.020  1.791
 GQQ  S27  O29  double    1.464  0.020  1.464
 GQQ  S27  O30  double    1.464  0.020  1.464
 GQQ  C4   H1   single    0.930  0.020  1.080
 GQQ  C15  H2   single    0.970  0.020  1.090
 GQQ  C21  H3   single    0.970  0.020  1.090
 GQQ  C21  H4   single    0.970  0.020  1.090
 GQQ  C24  H5   single    0.930  0.020  1.080
 GQQ  C26  H6   single    0.970  0.020  1.090
 GQQ  C26  H7   single    0.970  0.020  1.090
 GQQ  C28  H8   single    0.970  0.020  1.090
 GQQ  C28  H9   single    0.970  0.020  1.090
 GQQ  C28  H10  single    0.970  0.020  1.090
 GQQ  C18  H11  single    0.930  0.020  1.080
 GQQ  C19  H12  single    0.930  0.020  1.080
 GQQ  N22  H13  single    0.890  0.020  1.040
 GQQ  N22  H14  single    0.890  0.020  1.040
 GQQ  C23  H16  single    0.930  0.020  1.080
 GQQ  C16  H17  single    0.970  0.020  1.090
 GQQ  C16  H18  single    0.970  0.020  1.090
 GQQ  C25  H19  single    0.970  0.020  1.090
 GQQ  C25  H20  single    0.970  0.020  1.090
 GQQ  N14  H21  single    0.860  0.020  1.020
 GQQ  C12  H22  single    0.970  0.020  1.090
 GQQ  C32  H23  single    0.970  0.020  1.090
 GQQ  C32  H24  single    0.970  0.020  1.090
 GQQ  C33  H25  single    0.970  0.020  1.090
 GQQ  C38  H26  single    0.970  0.020  1.090
 GQQ  C38  H27  single    0.970  0.020  1.090
 GQQ  C38  H28  single    0.970  0.020  1.090
 GQQ  C34  H29  single    0.970  0.020  1.090
 GQQ  C34  H30  single    0.970  0.020  1.090
 GQQ  C34  H31  single    0.970  0.020  1.090
 GQQ  N11  H32  single    0.860  0.020  1.020
 GQQ  C9   H33  single    0.970  0.020  1.090
 GQQ  C40  H34  single    0.970  0.020  1.090
 GQQ  C40  H35  single    0.970  0.020  1.090
 GQQ  C41  H36  single    0.970  0.020  1.090
 GQQ  C43  H37  single    0.970  0.020  1.090
 GQQ  C43  H38  single    0.970  0.020  1.090
 GQQ  C43  H39  single    0.970  0.020  1.090
 GQQ  C42  H40  single    0.970  0.020  1.090
 GQQ  C42  H41  single    0.970  0.020  1.090
 GQQ  C42  H42  single    0.970  0.020  1.090
 GQQ  N8   H43  single    0.860  0.020  1.020
 GQQ  C3   H44  single    0.930  0.020  1.080
 GQQ  C1   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
 GQQ  H1   C4   C3   121.05  3.000
 GQQ  H1   C4   N6   117.82  3.000
 GQQ  C3   C4   N6   121.13  3.000
 GQQ  C1   C6   N6   121.30  3.000
 GQQ  N6   C6   C7   118.42  3.000
 GQQ  C1   C6   C7   120.29  3.000
 GQQ  O44  C7   N8   124.98  3.000
 GQQ  N8   C7   C6   114.13  3.000
 GQQ  O44  C7   C6   120.89  3.000
 GQQ  C9   C10  O39  120.83  3.000
 GQQ  O39  C10  N11  123.61  3.000
 GQQ  C9   C10  N11  115.56  3.000
 GQQ  C12  C13  O31  121.13  3.000
 GQQ  O31  C13  N14  124.53  3.000
 GQQ  C12  C13  N14  114.28  3.000
 GQQ  H2   C15  N14  107.29  3.000
 GQQ  H2   C15  C25  109.01  3.000
 GQQ  N14  C15  C25  110.64  3.000
 GQQ  H2   C15  C16  108.90  3.000
 GQQ  C25  C15  C16  110.48  3.000
 GQQ  N14  C15  C16  110.44  3.000
 GQQ  C16  C17  C18  121.59  3.000
 GQQ  C16  C17  C24  120.43  3.000
 GQQ  C18  C17  C24  117.98  3.000
 GQQ  C23  C20  C19  118.12  3.000
 GQQ  C19  C20  C21  121.16  3.000
 GQQ  C23  C20  C21  120.70  3.000
 GQQ  H4   C21  H3   106.04  3.000
 GQQ  H4   C21  N22  113.98  3.000
 GQQ  H3   C21  N22  107.57  3.000
 GQQ  H4   C21  C20  108.69  3.000
 GQQ  H3   C21  C20  109.51  3.000
 GQQ  N22  C21  C20  110.86  3.000
 GQQ  H5   C24  C23  119.48  3.000
 GQQ  H5   C24  C17  119.34  3.000
 GQQ  C23  C24  C17  121.17  3.000
 GQQ  H10  C28  H9   110.06  3.000
 GQQ  H10  C28  H8   110.59  3.000
 GQQ  H9   C28  H8   110.01  3.000
 GQQ  H10  C28  S27  109.47  3.000
 GQQ  H9   C28  S27  107.27  3.000
 GQQ  H8   C28  S27  109.38  3.000
 GQQ  H11  C18  C19  119.00  3.000
 GQQ  H11  C18  C17  120.18  3.000
 GQQ  C19  C18  C17  120.82  3.000
 GQQ  H12  C19  C18  119.27  3.000
 GQQ  H12  C19  C20  119.58  3.000
 GQQ  C18  C19  C20  121.15  3.000
 GQQ  H14  N22  H13  105.95  3.000
 GQQ  H14  N22  C21  109.35  3.000
 GQQ  H13  N22  C21  109.32  3.000
 GQQ  H16  C23  C24  119.64  3.000
 GQQ  H16  C23  C20  119.61  3.000
 GQQ  C24  C23  C20  120.75  3.000
 GQQ  H18  C16  H17  106.43  3.000
 GQQ  H18  C16  C17  109.57  3.000
 GQQ  H17  C16  C17  110.43  3.000
 GQQ  H18  C16  C15  108.02  3.000
 GQQ  H17  C16  C15  108.80  3.000
 GQQ  C17  C16  C15  113.34  3.000
 GQQ  H20  C25  H19  107.25  3.000
 GQQ  H20  C25  C26  110.41  3.000
 GQQ  H19  C25  C26  109.83  3.000
 GQQ  H20  C25  C15  109.45  3.000
 GQQ  H19  C25  C15  108.37  3.000
 GQQ  C26  C25  C15  111.41  3.000
 GQQ  O30  S27  O29  117.56  3.000
 GQQ  O30  S27  C28  108.76  3.000
 GQQ  O29  S27  C28  108.72  3.000
 GQQ  O30  S27  C26  108.50  3.000
 GQQ  O29  S27  C26  108.50  3.000
 GQQ  C28  S27  C26  103.95  3.000
 GQQ  H21  N14  C15  116.48  3.000
 GQQ  H21  N14  C13  117.97  3.000
 GQQ  C15  N14  C13  125.44  3.000
 GQQ  H22  C12  N11  107.43  3.000
 GQQ  H22  C12  C32  109.37  3.000
 GQQ  N11  C12  C32  110.83  3.000
 GQQ  H22  C12  C13  109.83  3.000
 GQQ  C32  C12  C13  109.17  3.000
 GQQ  N11  C12  C13  110.19  3.000
 GQQ  H24  C32  H23  106.44  3.000
 GQQ  H24  C32  C33  109.20  3.000
 GQQ  H23  C32  C33  109.25  3.000
 GQQ  H24  C32  C12  107.82  3.000
 GQQ  H23  C32  C12  109.17  3.000
 GQQ  C33  C32  C12  114.64  3.000
 GQQ  H25  C33  C34  108.21  3.000
 GQQ  H25  C33  C38  107.68  3.000
 GQQ  C34  C33  C38  110.85  3.000
 GQQ  H25  C33  C32  108.13  3.000
 GQQ  C38  C33  C32  109.40  3.000
 GQQ  C34  C33  C32  112.41  3.000
 GQQ  H28  C38  H27  107.74  3.000
 GQQ  H28  C38  H26  107.64  3.000
 GQQ  H27  C38  H26  107.65  3.000
 GQQ  H28  C38  C33  111.16  3.000
 GQQ  H27  C38  C33  111.45  3.000
 GQQ  H26  C38  C33  111.03  3.000
 GQQ  H31  C34  H30  107.79  3.000
 GQQ  H31  C34  H29  107.82  3.000
 GQQ  H30  C34  H29  107.02  3.000
 GQQ  H31  C34  C33  110.99  3.000
 GQQ  H30  C34  C33  110.71  3.000
 GQQ  H29  C34  C33  112.30  3.000
 GQQ  H32  N11  C12  117.63  3.000
 GQQ  H32  N11  C10  118.88  3.000
 GQQ  C12  N11  C10  123.20  3.000
 GQQ  H33  C9   N8   108.28  3.000
 GQQ  H33  C9   C40  109.55  3.000
 GQQ  N8   C9   C40  110.74  3.000
 GQQ  H33  C9   C10  110.08  3.000
 GQQ  C40  C9   C10  111.01  3.000
 GQQ  N8   C9   C10  107.12  3.000
 GQQ  H35  C40  H34  106.52  3.000
 GQQ  H35  C40  C41  109.48  3.000
 GQQ  H34  C40  C41  108.95  3.000
 GQQ  H35  C40  C9   108.12  3.000
 GQQ  H34  C40  C9   106.83  3.000
 GQQ  C41  C40  C9   116.48  3.000
 GQQ  H36  C41  C42  107.15  3.000
 GQQ  H36  C41  C43  108.33  3.000
 GQQ  C42  C41  C43  110.03  3.000
 GQQ  H36  C41  C40  109.19  3.000
 GQQ  C42  C41  C40  109.44  3.000
 GQQ  C43  C41  C40  112.54  3.000
 GQQ  H39  C43  H38  107.14  3.000
 GQQ  H39  C43  H37  107.72  3.000
 GQQ  H38  C43  H37  106.78  3.000
 GQQ  H39  C43  C41  111.00  3.000
 GQQ  H38  C43  C41  113.29  3.000
 GQQ  H37  C43  C41  110.63  3.000
 GQQ  H42  C42  H41  107.70  3.000
 GQQ  H42  C42  H40  107.95  3.000
 GQQ  H41  C42  H40  107.69  3.000
 GQQ  H42  C42  C41  111.19  3.000
 GQQ  H41  C42  C41  110.99  3.000
 GQQ  H40  C42  C41  111.16  3.000
 GQQ  H43  N8   C9   117.96  3.000
 GQQ  H43  N8   C7   118.23  3.000
 GQQ  C9   N8   C7   123.70  3.000
 GQQ  C6   N6   C4   117.47  3.000
 GQQ  H44  C3   N2   117.73  3.000
 GQQ  H44  C3   C4   120.58  3.000
 GQQ  N2   C3   C4   121.68  3.000
 GQQ  C1   N2   C3   117.06  3.000
 GQQ  H45  C1   N2   117.49  3.000
 GQQ  H45  C1   C6   121.14  3.000
 GQQ  N2   C1   C6   121.37  3.000
 GQQ  H7   C26  H6   108.68  3.000
 GQQ  H7   C26  S27  107.15  3.000
 GQQ  H6   C26  S27  106.71  3.000
 GQQ  H7   C26  C25  111.54  3.000
 GQQ  H6   C26  C25  112.09  3.000
 GQQ  S27  C26  C25  110.42  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
 GQQ  CONST_01  C1   N2   C3   C4      0.00   0.0  0
 GQQ  CONST_02  C1   C6   N6   C4      0.00   0.0  0
 GQQ  CONST_03  C3   N2   C1   C6      0.00   0.0  0
 GQQ  CONST_04  C3   C4   N6   C6      0.00   0.0  0
 GQQ  CONST_05  C20  C23  C24  C17     0.00   0.0  0
 GQQ  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 GQQ  CONST_07  C19  C20  C23  C24     0.00   0.0  0
 GQQ  CONST_08  C19  C18  C17  C24     0.00   0.0  0
 GQQ  CONST_09  C23  C24  C17  C18     0.00   0.0  0
 GQQ  CONST_10  C23  C20  C19  C18     0.00   0.0  0
 GQQ  CONST_11  N2   C3   C4   N6      0.00   0.0  0
 GQQ  CONST_12  N2   C1   C6   N6      0.00   0.0  0
 GQQ  CONST_13  C7   C6   N6   C4    180.00   0.0  0
 GQQ  CONST_14  N2   C1   C6   C7    180.00   0.0  0
 GQQ  CONST_15  C24  C23  C20  C21   180.00   0.0  0
 GQQ  CONST_16  C18  C19  C20  C21   180.00   0.0  0
 GQQ  CONST_17  C16  C17  C18  C19   180.00   0.0  0
 GQQ  CONST_18  C16  C17  C24  C23   180.00   0.0  0
 GQQ  CONST_19  H1   C4   N6   C6    180.00   0.0  0
 GQQ  CONST_20  H16  C23  C24  C17   180.00   0.0  0
 GQQ  CONST_21  H12  C19  C18  C17   180.00   0.0  0
 GQQ  CONST_22  H5   C24  C23  C20   180.00   0.0  0
 GQQ  CONST_23  H11  C18  C19  C20   180.00   0.0  0
 GQQ  CONST_24  H44  C3   C4   N6    180.00   0.0  0
 GQQ  CONST_25  H45  C1   C6   N6    180.00   0.0  0
 GQQ  CONST_26  C9   N8   C7   C6    180.00   0.0  0
 GQQ  CONST_27  H43  N8   C7   C6      0.00   0.0  0
 GQQ  CONST_28  C12  C13  N14  C15   180.00   0.0  0
 GQQ  CONST_29  O31  C13  N14  C15     0.00   0.0  0
 GQQ  CONST_30  C9   C10  N11  C12   180.00   0.0  0
 GQQ  CONST_31  O39  C10  N11  C12     0.00   0.0  0
 GQQ  CONST_32  O44  C7   N8   C9      0.00   0.0  0
 GQQ  CONST_33  H21  N14  C13  O31   180.00   0.0  0
 GQQ  CONST_34  H32  N11  C10  O39   180.00   0.0  0
 GQQ  Var_01    C24  C17  C16  C15   -96.14  30.0  3
 GQQ  Var_02    N22  C21  C20  C19   119.44  30.0  2
 GQQ  Var_03    C1   C6   C7   N8   -179.65  30.0  2
 GQQ  Var_04    H13  N22  C21  C20   176.48  30.0  3
 GQQ  Var_05    S27  C26  C25  C15  -179.20  30.0  3
 GQQ  Var_06    C25  C26  S27  C28  -176.63  30.0  1
 GQQ  Var_07    C34  C33  C32  C12   -54.68  30.0  2
 GQQ  Var_08    C43  C41  C40  C9     58.89  30.0  3
 GQQ  Var_09    H8   C28  S27  C26    61.12  30.0  3
 GQQ  Var_10    H29  C34  C33  C32    65.68  30.0  3
 GQQ  Var_11    H26  C38  C33  C32  -174.66  30.0  3
 GQQ  Var_12    H37  C43  C41  C40   179.59  30.0  3
 GQQ  Var_13    H40  C42  C41  C40    59.92  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
 GQQ  chir_01  C15  N14  C25  C16  positiv
 GQQ  chir_02  C12  N11  C13  C32  positiv
 GQQ  chir_03  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
 GQQ  plan-1  C17  0.020
 GQQ  plan-1  C20  0.020
 GQQ  plan-1  C21  0.020
 GQQ  plan-1  C24  0.020
 GQQ  plan-1  C18  0.020
 GQQ  plan-1  C19  0.020
 GQQ  plan-1  C23  0.020
 GQQ  plan-1  C16  0.020
 GQQ  plan-1  H5   0.020
 GQQ  plan-1  H11  0.020
 GQQ  plan-1  H12  0.020
 GQQ  plan-1  H16  0.020
 GQQ  plan-2  C4   0.020
 GQQ  plan-2  C6   0.020
 GQQ  plan-2  C7   0.020
 GQQ  plan-2  N6   0.020
 GQQ  plan-2  C3   0.020
 GQQ  plan-2  N2   0.020
 GQQ  plan-2  C1   0.020
 GQQ  plan-2  H1   0.020
 GQQ  plan-2  H44  0.020
 GQQ  plan-2  H45  0.020
 GQQ  plan-3  C6   0.020
 GQQ  plan-3  C7   0.020
 GQQ  plan-3  C9   0.020
 GQQ  plan-3  N8   0.020
 GQQ  plan-3  O44  0.020
 GQQ  plan-3  H43  0.020
 GQQ  plan-4  C10  0.020
 GQQ  plan-4  C12  0.020
 GQQ  plan-4  N11  0.020
 GQQ  plan-4  O39  0.020
 GQQ  plan-4  C9   0.020
 GQQ  plan-4  H32  0.020
 GQQ  plan-5  C13  0.020
 GQQ  plan-5  C15  0.020
 GQQ  plan-5  N14  0.020
 GQQ  plan-5  O31  0.020
 GQQ  plan-5  C12  0.020
 GQQ  plan-5  H21  0.020

