# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:42 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CNCc1cccc(c1)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O
#
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
 1QU  1QU  1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide  ligand  81  44  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QU
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
 1QU  O1   O  O     0  -0.468  -4.1076   1.8876  -3.2049
 1QU  C1   C  C     0   0.527  -4.3996   2.8517  -2.5239
 1QU  C2   C  CH2   0  -0.583  -4.7046   4.2510  -3.0093
 1QU  C3   C  CH2   0  -0.480  -4.5890   5.1099  -1.7559
 1QU  C4   C  CH2   0  -0.264  -4.9466   4.1432  -0.6271
 1QU  N1   N  NT    0  -0.566  -4.5344   2.8535  -1.1699
 1QU  C33  C  C     0   0.133  -4.3959   1.6972  -0.3897
 1QU  C13  C  C1    0  -0.182  -3.2069   1.0496  -0.3084
 1QU  C5   C  C     0   0.556  -5.5789   1.1970   0.2770
 1QU  O4   O  O     0  -0.480  -6.6765   1.7343   0.2147
 1QU  N2   N  NT    0  -0.534  -5.3803   0.0307   1.0157
 1QU  C6   C  CR15  0  -0.113  -6.5130  -0.5423   1.7600
 1QU  C7   C  CH2   0  -0.454  -6.3275  -0.4173   3.2837
 1QU  C8   C  CH2   0  -0.447  -6.9517  -1.6917   3.8451
 1QU  C9   C  CH2   0  -0.447  -6.5426  -2.7519   2.8257
 1QU  C10  C  CH2   0  -0.483  -6.7442  -2.0480   1.4819
 1QU  C11  C  C1    0   0.074  -4.1957  -0.6048   1.0675
 1QU  C12  C  C     0  -0.194  -3.0815  -0.1513   0.4283
 1QU  C26  C  C     0   0.559  -1.8608  -0.9977   0.4769
 1QU  O2   O  O     0  -0.482  -1.9094  -2.1377   0.9191
 1QU  N3   N  NH1   0  -0.669  -0.7277  -0.4398   0.0089
 1QU  C27  C  CH1   0  -0.085   0.4371  -1.2068  -0.3733
 1QU  C31  C  CH2   0  -0.553   0.4502  -1.4188  -1.9015
 1QU  C20  C  CR6   0   0.148  -0.8588  -1.9752  -2.3844
 1QU  C21  C  CR16  0  -0.315  -1.8926  -1.1296  -2.7798
 1QU  C22  C  CR16  0  -0.229  -3.1384  -1.6360  -3.1226
 1QU  C23  C  CR16  0  -0.269  -3.3629  -3.0053  -3.0947
 1QU  C24  C  CR16  0  -0.244  -2.3338  -3.8613  -2.7224
 1QU  C25  C  CR16  0  -0.293  -1.0950  -3.3473  -2.3653
 1QU  C28  C  CH1   0  -0.004   1.6937  -0.5185   0.1716
 1QU  O3   O  OH1   0  -0.663   1.7857   0.8239  -0.2660
 1QU  C29  C  CH2   0  -0.288   2.9670  -1.2992  -0.1168
 1QU  N4   N  NH1   0  -0.598   4.0759  -0.7563   0.6413
 1QU  C30  C  CH2   0  -0.319   5.3213  -1.4552   0.3978
 1QU  C14  C  CR6   0   0.111   6.4189  -0.9214   1.2788
 1QU  C15  C  CR16  0  -0.343   7.6356  -0.5298   0.7419
 1QU  C19  C  CR16  0  -0.278   6.2285  -0.8166   2.6568
 1QU  C18  C  CR16  0  -0.226   7.2389  -0.3422   3.4747
 1QU  C17  C  CR16  0  -0.302   8.4597   0.0444   2.9338
 1QU  C16  C  CR6   0  -0.173   8.6542  -0.0522   1.5648
 1QU  C32  C  CT    0   1.051   9.9361   0.3869   0.9318
 1QU  F2   F  F     0  -0.316   9.7706   1.5030   0.2040
 1QU  F3   F  F     0  -0.303  10.8934   0.6468   1.8270
 1QU  F1   F  F     0  -0.314  10.4240  -0.5395   0.0938
 1QU  H1   H  HCH2  0   0.276  -4.0356   4.5427  -3.8178
 1QU  H2   H  HCH2  0   0.276  -5.7231   4.2541  -3.4097
 1QU  H3   H  HCH2  0   0.250  -3.5639   5.4625  -1.6351
 1QU  H4   H  HCH2  0   0.258  -5.2441   5.9787  -1.7673
 1QU  H5   H  HCH2  0   0.253  -4.4101   4.3576   0.2971
 1QU  H6   H  HCH2  0   0.247  -6.0158   4.1511  -0.4119
 1QU  H7   H  H     0   0.269  -2.3635   1.4780  -0.8341
 1QU  H8   H  HCR5  0   0.291  -7.3851   0.0208   1.4452
 1QU  H9   H  HCH2  0   0.241  -5.2627  -0.3938   3.5336
 1QU  H10  H  HCH2  0   0.256  -6.7697   0.4989   3.6746
 1QU  H11  H  HCH2  0   0.242  -6.6140  -1.9119   4.8581
 1QU  H12  H  HCH2  0   0.228  -8.0410  -1.6022   3.8752
 1QU  H13  H  HCH2  0   0.226  -5.4909  -3.0161   2.9709
 1QU  H14  H  HCH2  0   0.244  -7.1206  -3.6728   2.9049
 1QU  H15  H  HCH2  0   0.261  -7.7721  -2.1839   1.1432
 1QU  H16  H  HCH2  0   0.255  -6.1049  -2.4374   0.6881
 1QU  H17  H  H     0   0.314  -4.1647  -1.5165   1.6488
 1QU  H18  H  HNH1  0   0.398  -0.7338   0.5216  -0.2905
 1QU  H19  H  HCH1  0   0.268   0.3590  -2.1805   0.1108
 1QU  H20  H  HCH2  0   0.244   0.6553  -0.4702  -2.4069
 1QU  H21  H  HCH2  0   0.266   1.2638  -2.1002  -2.1580
 1QU  H22  H  HCR6  0   0.241  -1.7313  -0.0584  -2.8161
 1QU  H23  H  HCR6  0   0.249  -3.9301  -0.9526  -3.4001
 1QU  H24  H  HCR6  0   0.248  -4.3324  -3.4045  -3.3642
 1QU  H25  H  HCR6  0   0.249  -2.4977  -4.9314  -2.7047
 1QU  H26  H  HCR6  0   0.241  -0.3013  -4.0213  -2.0627
 1QU  H27  H  HCH1  0   0.247   1.5779  -0.4628   1.2582
 1QU  H28  H  HOH1  0   0.450   2.0427   0.8331  -1.1945
 1QU  H29  H  HCH2  0   0.238   2.8171  -2.3410   0.1826
 1QU  H30  H  HCH2  0   0.206   3.1641  -1.3165  -1.2021
 1QU  H31  H  HNH1  0   0.345   4.1956   0.2213   0.4029
 1QU  H33  H  HCH2  0   0.245   5.1633  -2.5139   0.6282
 1QU  H34  H  HCH2  0   0.220   5.6445  -1.4167  -0.6533
 1QU  H35  H  HCR6  0   0.268   7.7833  -0.6000  -0.3298
 1QU  H36  H  HCR6  0   0.258   5.2796  -1.1114   3.0865
 1QU  H37  H  HCR6  0   0.266   7.0824  -0.2705   4.5428
 1QU  H38  H  HCR6  0   0.270   9.2381   0.4144   3.5868

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
 1QU  C8   C9   single    1.527  0.020  1.527
 1QU  C8   C7   single    1.526  0.020  1.526
 1QU  C9   C10  single    1.530  0.020  1.530
 1QU  C24  C25  aromatic  1.388  0.020  1.388
 1QU  C24  C23  aromatic  1.389  0.020  1.389
 1QU  C25  C20  aromatic  1.392  0.020  1.392
 1QU  C10  C6   single    1.549  0.020  1.549
 1QU  C23  C22  aromatic  1.388  0.020  1.388
 1QU  C7   C6   single    1.540  0.020  1.540
 1QU  C6   N2   single    1.471  0.020  1.471
 1QU  C20  C31  single    1.502  0.020  1.502
 1QU  C20  C21  aromatic  1.393  0.020  1.393
 1QU  C22  C21  aromatic  1.388  0.020  1.388
 1QU  C31  C27  single    1.543  0.020  1.543
 1QU  N2   C11  single    1.345  0.020  1.345
 1QU  N2   C5   single    1.395  0.020  1.395
 1QU  C11  C12  double    1.362  0.020  1.362
 1QU  O4   C5   double    1.224  0.020  1.224
 1QU  N3   C27  single    1.446  0.020  1.446
 1QU  N3   C26  single    1.347  0.020  1.347
 1QU  C27  C28  single    1.533  0.020  1.533
 1QU  C5   C33  single    1.447  0.020  1.447
 1QU  O3   C28  single    1.415  0.020  1.415
 1QU  C28  C29  single    1.521  0.020  1.521
 1QU  C12  C26  single    1.486  0.020  1.486
 1QU  C12  C13  single    1.415  0.020  1.415
 1QU  C26  O2   double    1.224  0.020  1.224
 1QU  C33  C13  double    1.356  0.020  1.356
 1QU  C33  N1   single    1.402  0.020  1.402
 1QU  O1   C1   double    1.216  0.020  1.216
 1QU  C29  N4   single    1.449  0.020  1.449
 1QU  N1   C1   single    1.361  0.020  1.361
 1QU  N1   C4   single    1.459  0.020  1.459
 1QU  C1   C2   single    1.512  0.020  1.512
 1QU  N4   C30  single    1.449  0.020  1.449
 1QU  F1   C32  single    1.341  0.020  1.341
 1QU  C4   C3   single    1.529  0.020  1.529
 1QU  F3   C32  single    1.336  0.020  1.336
 1QU  C2   C3   single    1.524  0.020  1.524
 1QU  C32  F2   single    1.343  0.020  1.343
 1QU  C32  C16  single    1.496  0.020  1.496
 1QU  C15  C16  aromatic  1.394  0.020  1.394
 1QU  C15  C14  aromatic  1.386  0.020  1.386
 1QU  C30  C14  single    1.505  0.020  1.505
 1QU  C16  C17  aromatic  1.386  0.020  1.386
 1QU  C14  C19  aromatic  1.395  0.020  1.395
 1QU  C17  C18  aromatic  1.390  0.020  1.390
 1QU  C19  C18  aromatic  1.384  0.020  1.384
 1QU  C2   H1   single    0.970  0.020  1.090
 1QU  C2   H2   single    0.970  0.020  1.090
 1QU  C3   H3   single    0.970  0.020  1.090
 1QU  C3   H4   single    0.970  0.020  1.090
 1QU  C4   H5   single    0.970  0.020  1.090
 1QU  C4   H6   single    0.970  0.020  1.090
 1QU  C13  H7   single    0.930  0.020  1.080
 1QU  C6   H8   single    0.970  0.020  1.090
 1QU  C7   H9   single    0.970  0.020  1.090
 1QU  C7   H10  single    0.970  0.020  1.090
 1QU  C8   H11  single    0.970  0.020  1.090
 1QU  C8   H12  single    0.970  0.020  1.090
 1QU  C9   H13  single    0.970  0.020  1.090
 1QU  C9   H14  single    0.970  0.020  1.090
 1QU  C10  H15  single    0.970  0.020  1.090
 1QU  C10  H16  single    0.970  0.020  1.090
 1QU  C11  H17  single    0.930  0.020  1.080
 1QU  N3   H18  single    0.860  0.020  1.020
 1QU  C27  H19  single    0.970  0.020  1.090
 1QU  C31  H20  single    0.970  0.020  1.090
 1QU  C31  H21  single    0.970  0.020  1.090
 1QU  C21  H22  single    0.930  0.020  1.080
 1QU  C22  H23  single    0.930  0.020  1.080
 1QU  C23  H24  single    0.930  0.020  1.080
 1QU  C24  H25  single    0.930  0.020  1.080
 1QU  C25  H26  single    0.930  0.020  1.080
 1QU  C28  H27  single    0.970  0.020  1.090
 1QU  O3   H28  single    0.850  0.020  0.980
 1QU  C29  H29  single    0.970  0.020  1.090
 1QU  C29  H30  single    0.970  0.020  1.090
 1QU  N4   H31  single    0.890  0.020  1.040
 1QU  C30  H33  single    0.970  0.020  1.090
 1QU  C30  H34  single    0.970  0.020  1.090
 1QU  C15  H35  single    0.930  0.020  1.080
 1QU  C19  H36  single    0.930  0.020  1.080
 1QU  C18  H37  single    0.930  0.020  1.080
 1QU  C17  H38  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
 1QU  N1   C1   C2   107.35  3.000
 1QU  C2   C1   O1   127.04  3.000
 1QU  N1   C1   O1   125.60  3.000
 1QU  H2   C2   H1   107.41  3.000
 1QU  H2   C2   C3   111.71  3.000
 1QU  H1   C2   C3   114.40  3.000
 1QU  H2   C2   C1   107.93  3.000
 1QU  H1   C2   C1   111.24  3.000
 1QU  C3   C2   C1   104.02  3.000
 1QU  H4   C3   H3   107.99  3.000
 1QU  H4   C3   C4   111.83  3.000
 1QU  H3   C3   C4   110.03  3.000
 1QU  H4   C3   C2   113.31  3.000
 1QU  H3   C3   C2   110.15  3.000
 1QU  C4   C3   C2   103.48  3.000
 1QU  H6   C4   H5   108.28  3.000
 1QU  H6   C4   N1   110.90  3.000
 1QU  H5   C4   N1   110.51  3.000
 1QU  H6   C4   C3   111.75  3.000
 1QU  H5   C4   C3   112.75  3.000
 1QU  N1   C4   C3   102.61  3.000
 1QU  C33  N1   C4   123.38  3.000
 1QU  C4   N1   C1   113.54  3.000
 1QU  C33  N1   C1   122.89  3.000
 1QU  C5   C33  C13  121.60  3.000
 1QU  C13  C33  N1   120.92  3.000
 1QU  C5   C33  N1   117.44  3.000
 1QU  H7   C13  C12  121.33  3.000
 1QU  H7   C13  C33  117.71  3.000
 1QU  C12  C13  C33  120.95  3.000
 1QU  N2   C5   O4   121.45  3.000
 1QU  O4   C5   C33  123.92  3.000
 1QU  N2   C5   C33  114.63  3.000
 1QU  C11  N2   C6   118.32  3.000
 1QU  C11  N2   C5   122.73  3.000
 1QU  C6   N2   C5   118.95  3.000
 1QU  H8   C6   C10  109.43  3.000
 1QU  H8   C6   C7   109.99  3.000
 1QU  C10  C6   C7   105.94  3.000
 1QU  H8   C6   N2   105.66  3.000
 1QU  C7   C6   N2   112.09  3.000
 1QU  C10  C6   N2   113.75  3.000
 1QU  H10  C7   H9   107.15  3.000
 1QU  H10  C7   C8   113.84  3.000
 1QU  H9   C7   C8   109.39  3.000
 1QU  H10  C7   C6   111.98  3.000
 1QU  H9   C7   C6   110.18  3.000
 1QU  C8   C7   C6   104.30  3.000
 1QU  H12  C8   H11  107.43  3.000
 1QU  H12  C8   C9   110.01  3.000
 1QU  H11  C8   C9   113.40  3.000
 1QU  H12  C8   C7   110.44  3.000
 1QU  H11  C8   C7   112.56  3.000
 1QU  C9   C8   C7   102.99  3.000
 1QU  H14  C9   H13  107.22  3.000
 1QU  H14  C9   C10  112.49  3.000
 1QU  H13  C9   C10  110.75  3.000
 1QU  H14  C9   C8   113.33  3.000
 1QU  H13  C9   C8   109.68  3.000
 1QU  C10  C9   C8   103.39  3.000
 1QU  H16  C10  H15  106.36  3.000
 1QU  H16  C10  C9   113.43  3.000
 1QU  H15  C10  C9   109.85  3.000
 1QU  H16  C10  C6   112.96  3.000
 1QU  H15  C10  C6   108.52  3.000
 1QU  C9   C10  C6   105.66  3.000
 1QU  H17  C11  C12  120.62  3.000
 1QU  H17  C11  N2   116.36  3.000
 1QU  C12  C11  N2   123.02  3.000
 1QU  C26  C12  C11  117.83  3.000
 1QU  C26  C12  C13  124.98  3.000
 1QU  C11  C12  C13  117.04  3.000
 1QU  N3   C26  O2   123.01  3.000
 1QU  O2   C26  C12  120.64  3.000
 1QU  N3   C26  C12  116.34  3.000
 1QU  H18  N3   C27  115.63  3.000
 1QU  H18  N3   C26  119.59  3.000
 1QU  C27  N3   C26  123.35  3.000
 1QU  H19  C27  C28  107.57  3.000
 1QU  H19  C27  C31  108.53  3.000
 1QU  C28  C27  C31  114.01  3.000
 1QU  H19  C27  N3   107.38  3.000
 1QU  C28  C27  N3   109.16  3.000
 1QU  C31  C27  N3   109.96  3.000
 1QU  H21  C31  H20  107.03  3.000
 1QU  H21  C31  C20  110.04  3.000
 1QU  H20  C31  C20  109.63  3.000
 1QU  H21  C31  C27  108.95  3.000
 1QU  H20  C31  C27  109.88  3.000
 1QU  C20  C31  C27  111.22  3.000
 1QU  C25  C20  C21  118.44  3.000
 1QU  C21  C20  C31  120.88  3.000
 1QU  C25  C20  C31  120.56  3.000
 1QU  H22  C21  C22  119.08  3.000
 1QU  H22  C21  C20  119.93  3.000
 1QU  C22  C21  C20  120.99  3.000
 1QU  H23  C22  C23  120.66  3.000
 1QU  H23  C22  C21  119.32  3.000
 1QU  C23  C22  C21  120.02  3.000
 1QU  H24  C23  C24  120.19  3.000
 1QU  H24  C23  C22  120.24  3.000
 1QU  C24  C23  C22  119.56  3.000
 1QU  H25  C24  C25  119.80  3.000
 1QU  H25  C24  C23  120.07  3.000
 1QU  C25  C24  C23  120.13  3.000
 1QU  H26  C25  C24  119.67  3.000
 1QU  H26  C25  C20  119.48  3.000
 1QU  C24  C25  C20  120.85  3.000
 1QU  H27  C28  C29  107.64  3.000
 1QU  H27  C28  O3   105.41  3.000
 1QU  C29  C28  O3   111.95  3.000
 1QU  H27  C28  C27  106.81  3.000
 1QU  C29  C28  C27  112.85  3.000
 1QU  O3   C28  C27  111.68  3.000
 1QU  H28  O3   C28  108.93  3.000
 1QU  H30  C29  H29  106.19  3.000
 1QU  H30  C29  N4   112.58  3.000
 1QU  H29  C29  N4   108.57  3.000
 1QU  H30  C29  C28  110.13  3.000
 1QU  H29  C29  C28  108.79  3.000
 1QU  N4   C29  C28  110.43  3.000
 1QU  H31  N4   C30  108.92  3.000
 1QU  H31  N4   C29  109.20  3.000
 1QU  C30  N4   C29  112.91  3.000
 1QU  H34  C30  H33  106.09  3.000
 1QU  H34  C30  C14  109.42  3.000
 1QU  H33  C30  C14  108.96  3.000
 1QU  H34  C30  N4   113.34  3.000
 1QU  H33  C30  N4   107.88  3.000
 1QU  C14  C30  N4   110.94  3.000
 1QU  C19  C14  C15  118.76  3.000
 1QU  C19  C14  C30  120.35  3.000
 1QU  C15  C14  C30  120.89  3.000
 1QU  H35  C15  C16  120.42  3.000
 1QU  H35  C15  C14  118.95  3.000
 1QU  C16  C15  C14  120.63  3.000
 1QU  H36  C19  C18  119.92  3.000
 1QU  H36  C19  C14  119.42  3.000
 1QU  C18  C19  C14  120.66  3.000
 1QU  H37  C18  C17  119.52  3.000
 1QU  H37  C18  C19  120.04  3.000
 1QU  C17  C18  C19  120.44  3.000
 1QU  H38  C17  C16  121.29  3.000
 1QU  H38  C17  C18  119.49  3.000
 1QU  C16  C17  C18  119.22  3.000
 1QU  C32  C16  C17  121.19  3.000
 1QU  C17  C16  C15  120.29  3.000
 1QU  C32  C16  C15  118.50  3.000
 1QU  F1   C32  F3   107.00  3.000
 1QU  F3   C32  F2   106.84  3.000
 1QU  F1   C32  F2   106.28  3.000
 1QU  F2   C32  C16  111.58  3.000
 1QU  F3   C32  C16  112.81  3.000
 1QU  F1   C32  C16  111.93  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
 1QU  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 1QU  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 1QU  CONST_03  C24  C25  C20  C21     0.00   0.0  0
 1QU  CONST_04  C24  C23  C22  C21     0.00   0.0  0
 1QU  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 1QU  CONST_06  C25  C20  C21  C22     0.00   0.0  0
 1QU  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 1QU  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 1QU  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 1QU  CONST_10  C18  C19  C14  C15     0.00   0.0  0
 1QU  CONST_11  C16  C15  C14  C19     0.00   0.0  0
 1QU  CONST_12  C16  C17  C18  C19     0.00   0.0  0
 1QU  CONST_13  C33  N1   C1   C2    180.00   0.0  0
 1QU  CONST_14  C4   N1   C1   C2      0.00   0.0  0
 1QU  CONST_15  C6   N2   C5   C33   180.00   0.0  0
 1QU  CONST_16  C11  N2   C5   C33     0.00   0.0  0
 1QU  CONST_17  C24  C25  C20  C31   180.00   0.0  0
 1QU  CONST_18  C22  C21  C20  C31   180.00   0.0  0
 1QU  CONST_19  C16  C15  C14  C30   180.00   0.0  0
 1QU  CONST_20  C18  C19  C14  C30   180.00   0.0  0
 1QU  CONST_21  C32  C16  C15  C14   180.00   0.0  0
 1QU  CONST_22  C32  C16  C17  C18   180.00   0.0  0
 1QU  CONST_23  C33  N1   C1   O1      0.00   0.0  0
 1QU  CONST_24  C4   N1   C1   O1    180.00   0.0  0
 1QU  CONST_25  C6   N2   C5   O4      0.00   0.0  0
 1QU  CONST_26  C11  N2   C5   O4    180.00   0.0  0
 1QU  CONST_27  H25  C24  C25  C20   180.00   0.0  0
 1QU  CONST_28  H23  C22  C21  C20   180.00   0.0  0
 1QU  CONST_29  H26  C25  C20  C21   180.00   0.0  0
 1QU  CONST_30  H24  C23  C22  C21   180.00   0.0  0
 1QU  CONST_31  H22  C21  C22  C23   180.00   0.0  0
 1QU  CONST_32  H37  C18  C19  C14   180.00   0.0  0
 1QU  CONST_33  H38  C17  C16  C15   180.00   0.0  0
 1QU  CONST_34  H36  C19  C14  C15   180.00   0.0  0
 1QU  CONST_35  H35  C15  C14  C19   180.00   0.0  0
 1QU  CONST_37  H18  N3   C26  C12     0.00   0.0  0
 1QU  Var_01    C5   C33  N1   C1   -112.80  30.0  3
 1QU  Var_02    C3   C4   N1   C1    -19.31  30.0  1
 1QU  Var_03    C4   C3   C2   C1    -28.19  30.0  1
 1QU  Var_04    N1   C4   C3   C2     28.52  30.0  1
 1QU  Var_05    N1   C1   C2   C3     17.35  30.0  1
 1QU  Var_06    C8   C9   C10  C6     29.20  30.0  1
 1QU  Var_07    C9   C8   C7   C6     38.38  30.0  1
 1QU  Var_08    C10  C9   C8   C7    -41.93  30.0  1
 1QU  Var_09    N3   C26  C12  C13    13.98  30.0  2
 1QU  Var_10    C25  C20  C31  C27   -85.45  30.0  3
 1QU  Var_11    C15  C14  C30  N4   -128.57  30.0  2
 1QU  Var_12    F1   C32  C16  C15   -50.56  30.0  2
 1QU  Var_13    C14  C30  N4   C29  -175.91  30.0  3
 1QU  Var_14    C30  N4   C29  C28  -179.52  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
 1QU  chir_01  C6   C10  C7   N2   negativ
 1QU  chir_02  C27  N3   C28  C31  positiv
 1QU  chir_03  C28  O3   C27  C29  negativ

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
 1QU  plan-1  C12  0.020
 1QU  plan-1  C26  0.020
 1QU  plan-1  O2   0.020
 1QU  plan-1  N3   0.020
 1QU  plan-1  C27  0.020
 1QU  plan-1  H18  0.020
 1QU  plan-2  N1   0.020
 1QU  plan-2  C33  0.020
 1QU  plan-2  C13  0.020
 1QU  plan-2  C5   0.020
 1QU  plan-2  O4   0.020
 1QU  plan-2  N2   0.020
 1QU  plan-2  C6   0.020
 1QU  plan-2  C11  0.020
 1QU  plan-2  C12  0.020
 1QU  plan-2  C26  0.020
 1QU  plan-2  H7   0.020
 1QU  plan-2  H17  0.020
 1QU  plan-3  C31  0.020
 1QU  plan-3  C20  0.020
 1QU  plan-3  C21  0.020
 1QU  plan-3  C22  0.020
 1QU  plan-3  C23  0.020
 1QU  plan-3  C24  0.020
 1QU  plan-3  C25  0.020
 1QU  plan-3  H22  0.020
 1QU  plan-3  H23  0.020
 1QU  plan-3  H24  0.020
 1QU  plan-3  H25  0.020
 1QU  plan-3  H26  0.020
 1QU  plan-4  C30  0.020
 1QU  plan-4  C14  0.020
 1QU  plan-4  C15  0.020
 1QU  plan-4  C19  0.020
 1QU  plan-4  C18  0.020
 1QU  plan-4  C17  0.020
 1QU  plan-4  C16  0.020
 1QU  plan-4  C32  0.020
 1QU  plan-4  H35  0.020
 1QU  plan-4  H36  0.020
 1QU  plan-4  H37  0.020
 1QU  plan-4  H38  0.020
 1QU  plan-5  O1   0.020
 1QU  plan-5  C1   0.020
 1QU  plan-5  C2   0.020
 1QU  plan-5  C4   0.020
 1QU  plan-5  N1   0.020
 1QU  plan-5  C33  0.020

