# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:51:13 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(ccc1Nc2ccc3N(C)C(=O)[C@@H](C)N(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
#
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
 NQV  NQV  4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide  ligand  81  39  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NQV
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
 NQV  C4   C  CR16  0  -0.230  -54.7740  28.6387  -38.8922
 NQV  C14  C  CH2   0  -0.280  -55.6894  38.4839  -33.1047
 NQV  C5   C  CR16  0  -0.412  -54.3672  29.9668  -38.9297
 NQV  C6   C  CR6   0   0.457  -53.9329  30.4800  -40.1472
 NQV  C11  C  C     0   0.536  -54.1924  36.5578  -37.3778
 NQV  C7   C  CR6   0   0.270  -53.6819  32.8912  -39.5656
 NQV  C8   C  CR16  0  -0.313  -54.7754  33.0549  -38.7220
 NQV  C9   C  CR16  0  -0.324  -54.9497  34.2211  -37.9914
 NQV  C10  C  CR6   0  -0.041  -54.0467  35.2671  -38.1110
 NQV  C12  C  CH1   0  -0.056  -55.1683  37.6730  -35.4125
 NQV  C13  C  CH2   0  -0.458  -55.3181  37.2758  -33.9504
 NQV  N1   N  NT    0  -0.552  -55.0294  26.4885  -40.0371
 NQV  N2   N  NH1   0  -0.756  -53.4532  31.7609  -40.3232
 NQV  C3   C  CR6   0   0.233  -54.7366  27.8602  -40.0316
 NQV  N3   N  NH1   0  -0.665  -54.8677  36.5062  -36.2177
 NQV  C1   C  C     0   0.540  -55.2712  25.8346  -41.2010
 NQV  C16  C  CH2   0  -0.282  -56.7601  39.5528  -34.9587
 NQV  C17  C  CH2   0  -0.431  -56.4353  38.3863  -35.8785
 NQV  C18  C  CR16  0  -0.411  -52.9709  35.1357  -38.9937
 NQV  C19  C  CR6   0   0.367  -52.7732  33.9673  -39.7048
 NQV  C2   C  CH3   0  -0.558  -55.0883  25.7832  -38.7715
 NQV  C20  C  CH1   0  -0.003  -50.7487  34.7214  -40.7947
 NQV  C21  C  CH3   0  -0.679  -49.7344  34.6973  -39.6636
 NQV  C22  C  CH3   0  -0.662  -50.1178  34.3830  -42.1303
 NQV  C23  C  CR6   0   0.482  -54.2897  28.4776  -41.2185
 NQV  C24  C  CR15  0  -0.079  -53.5837  28.2159  -43.5433
 NQV  C25  C  CH2   0  -0.467  -52.9282  27.0909  -44.3787
 NQV  C26  C  CH2   0  -0.445  -53.2714  27.4061  -45.8361
 NQV  C27  C  CH2   0  -0.449  -54.6360  28.0852  -45.7467
 NQV  C28  C  CH2   0  -0.469  -54.4766  29.0006  -44.5358
 NQV  C29  C  CH1   0  -0.259  -55.3060  26.7192  -42.4352
 NQV  C30  C  CH3   0  -0.662  -56.7198  27.2913  -42.6019
 NQV  N4   N  NT    0  -0.408  -56.9043  39.1129  -33.5843
 NQV  N5   N  N     0  -0.498  -53.9060  29.7402  -41.2555
 NQV  N6   N  NT    0  -0.502  -54.2519  27.7133  -42.3512
 NQV  O1   O  O     0  -0.475  -55.4956  24.6380  -41.2661
 NQV  O2   O  O     0  -0.499  -53.7048  37.5945  -37.8155
 NQV  O3   O  O2    0  -0.491  -51.7730  33.7448  -40.5781
 NQV  H1   H  HCR6  0   0.286  -55.0881  28.2213  -37.9452
 NQV  H3   H  HCH2  0   0.188  -54.8433  39.1956  -33.0928
 NQV  H4   H  HCR6  0   0.280  -54.3520  30.5486  -38.0209
 NQV  H5   H  HCR6  0   0.282  -55.5222  32.2779  -38.6456
 NQV  H6   H  HCR6  0   0.254  -55.8290  34.3018  -37.3654
 NQV  H7   H  HCH1  0   0.237  -54.3256  38.3659  -35.4984
 NQV  H8   H  HCH2  0   0.227  -56.0996  36.5148  -33.8520
 NQV  H9   H  HCH2  0   0.246  -54.3880  36.8413  -33.5773
 NQV  H10  H  HNH1  0   0.394  -52.9286  31.8881  -41.1752
 NQV  H11  H  HNH1  0   0.403  -55.1801  35.6131  -35.8726
 NQV  H12  H  HCH3  0   0.231  -57.4687  39.8279  -31.7053
 NQV  H13  H  HCH3  0   0.190  -56.5749  41.0142  -32.6677
 NQV  H14  H  HCH3  0   0.232  -58.2542  40.6216  -33.0692
 NQV  H15  H  HCH2  0   0.187  -55.9744  40.3250  -35.0567
 NQV  H16  H  HCH2  0   0.237  -57.6954  40.0194  -35.2772
 NQV  H17  H  HCH2  0   0.240  -56.3119  38.7506  -36.9004
 NQV  H18  H  HCH2  0   0.220  -57.2681  37.6766  -35.8820
 NQV  H19  H  HCR6  0   0.278  -52.2854  35.9654  -39.0961
 NQV  H20  H  HCH3  0   0.255  -54.1965  25.9918  -38.1814
 NQV  H21  H  HCH3  0   0.253  -55.9657  26.0818  -38.1969
 NQV  H22  H  HCH3  0   0.275  -55.1442  24.7164  -38.9562
 NQV  H23  H  HCH1  0   0.234  -51.2051  35.7145  -40.8662
 NQV  H24  H  HCH3  0   0.243  -50.1862  34.8973  -38.6918
 NQV  H25  H  HCH3  0   0.233  -49.2342  33.7291  -39.6151
 NQV  H26  H  HCH3  0   0.240  -48.9756  35.4608  -39.8348
 NQV  H27  H  HCH3  0   0.235  -49.3343  35.1046  -42.3599
 NQV  H28  H  HCH3  0   0.231  -49.6649  33.3903  -42.1115
 NQV  H29  H  HCH3  0   0.242  -50.8507  34.4161  -42.9364
 NQV  H30  H  HCR5  0   0.261  -52.8077  28.8798  -43.1691
 NQV  H31  H  HCH2  0   0.237  -53.3288  26.1117  -44.1106
 NQV  H32  H  HCH2  0   0.248  -51.8545  27.0401  -44.1972
 NQV  H33  H  HCH2  0   0.235  -53.2716  26.5174  -46.4685
 NQV  H34  H  HCH2  0   0.222  -52.5423  28.1031  -46.2585
 NQV  H35  H  HCH2  0   0.235  -54.9087  28.6229  -46.6558
 NQV  H36  H  HCH2  0   0.218  -55.4139  27.3352  -45.5710
 NQV  H37  H  HCH2  0   0.238  -53.9505  29.9094  -44.8377
 NQV  H38  H  HCH2  0   0.242  -55.4181  29.3188  -44.0897
 NQV  H39  H  HCH1  0   0.284  -55.1006  26.0635  -43.2799
 NQV  H40  H  HCH3  0   0.251  -57.4563  26.4885  -42.5647
 NQV  H41  H  HCH3  0   0.237  -56.9602  28.0112  -41.8182
 NQV  H42  H  HCH3  0   0.253  -56.8244  27.7906  -43.5634
 NQV  H2   H  HCH2  0   0.239  -55.8424  38.1669  -32.0703
 NQV  C15  C  CH3   0  -0.518  -57.3115  40.1965  -32.7203

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
 NQV  C26  C27  single    1.527  0.020  1.527
 NQV  C26  C25  single    1.530  0.020  1.530
 NQV  C27  C28  single    1.526  0.020  1.526
 NQV  C25  C24  single    1.547  0.020  1.547
 NQV  C28  C24  single    1.549  0.020  1.549
 NQV  C24  N6   single    1.456  0.020  1.456
 NQV  C30  C29  single    1.534  0.020  1.534
 NQV  C29  N6   single    1.451  0.020  1.451
 NQV  C29  C1   single    1.519  0.020  1.519
 NQV  N6   C23  single    1.367  0.020  1.367
 NQV  C22  C20  single    1.515  0.020  1.515
 NQV  O1   C1   double    1.219  0.020  1.219
 NQV  C1   N1   single    1.357  0.020  1.357
 NQV  N5   C23  aromatic  1.320  0.020  1.320
 NQV  N5   C6   aromatic  1.333  0.020  1.333
 NQV  C23  C3   aromatic  1.411  0.020  1.411
 NQV  C20  O3   single    1.432  0.020  1.432
 NQV  C20  C21  single    1.519  0.020  1.519
 NQV  O3   C19  single    1.346  0.020  1.346
 NQV  N2   C6   single    1.379  0.020  1.379
 NQV  N2   C7   single    1.380  0.020  1.380
 NQV  N1   C3   single    1.403  0.020  1.403
 NQV  N1   C2   single    1.450  0.020  1.450
 NQV  C6   C5   aromatic  1.391  0.020  1.391
 NQV  C3   C4   aromatic  1.380  0.020  1.380
 NQV  C19  C7   aromatic  1.415  0.020  1.415
 NQV  C19  C18  aromatic  1.382  0.020  1.382
 NQV  C7   C8   aromatic  1.391  0.020  1.391
 NQV  C5   C4   aromatic  1.390  0.020  1.390
 NQV  C18  C10  aromatic  1.398  0.020  1.398
 NQV  C8   C9   aromatic  1.387  0.020  1.387
 NQV  C10  C9   aromatic  1.387  0.020  1.387
 NQV  C10  C11  single    1.492  0.020  1.492
 NQV  O2   C11  double    1.226  0.020  1.226
 NQV  C11  N3   single    1.343  0.020  1.343
 NQV  N3   C12  single    1.449  0.020  1.449
 NQV  C17  C12  single    1.527  0.020  1.527
 NQV  C17  C16  single    1.521  0.020  1.521
 NQV  C12  C13  single    1.522  0.020  1.522
 NQV  C16  N4   single    1.450  0.020  1.450
 NQV  C13  C14  single    1.521  0.020  1.521
 NQV  N4   C14  single    1.450  0.020  1.450
 NQV  N4   C15  single    1.444  0.020  1.444
 NQV  C4   H1   single    0.930  0.020  1.080
 NQV  C14  H2   single    0.970  0.020  1.090
 NQV  C14  H3   single    0.970  0.020  1.090
 NQV  C5   H4   single    0.930  0.020  1.080
 NQV  C8   H5   single    0.930  0.020  1.080
 NQV  C9   H6   single    0.930  0.020  1.080
 NQV  C12  H7   single    0.970  0.020  1.090
 NQV  C13  H8   single    0.970  0.020  1.090
 NQV  C13  H9   single    0.970  0.020  1.090
 NQV  N2   H10  single    0.860  0.020  1.020
 NQV  N3   H11  single    0.860  0.020  1.020
 NQV  C15  H12  single    0.970  0.020  1.090
 NQV  C15  H13  single    0.970  0.020  1.090
 NQV  C15  H14  single    0.970  0.020  1.090
 NQV  C16  H15  single    0.970  0.020  1.090
 NQV  C16  H16  single    0.970  0.020  1.090
 NQV  C17  H17  single    0.970  0.020  1.090
 NQV  C17  H18  single    0.970  0.020  1.090
 NQV  C18  H19  single    0.930  0.020  1.080
 NQV  C2   H20  single    0.970  0.020  1.090
 NQV  C2   H21  single    0.970  0.020  1.090
 NQV  C2   H22  single    0.970  0.020  1.090
 NQV  C20  H23  single    0.970  0.020  1.090
 NQV  C21  H24  single    0.970  0.020  1.090
 NQV  C21  H25  single    0.970  0.020  1.090
 NQV  C21  H26  single    0.970  0.020  1.090
 NQV  C22  H27  single    0.970  0.020  1.090
 NQV  C22  H28  single    0.970  0.020  1.090
 NQV  C22  H29  single    0.970  0.020  1.090
 NQV  C24  H30  single    0.970  0.020  1.090
 NQV  C25  H31  single    0.970  0.020  1.090
 NQV  C25  H32  single    0.970  0.020  1.090
 NQV  C26  H33  single    0.970  0.020  1.090
 NQV  C26  H34  single    0.970  0.020  1.090
 NQV  C27  H35  single    0.970  0.020  1.090
 NQV  C27  H36  single    0.970  0.020  1.090
 NQV  C28  H37  single    0.970  0.020  1.090
 NQV  C28  H38  single    0.970  0.020  1.090
 NQV  C29  H39  single    0.970  0.020  1.090
 NQV  C30  H40  single    0.970  0.020  1.090
 NQV  C30  H41  single    0.970  0.020  1.090
 NQV  C30  H42  single    0.970  0.020  1.090

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
 NQV  H1   C4   C3   120.86  3.000
 NQV  H1   C4   C5   118.52  3.000
 NQV  C3   C4   C5   120.59  3.000
 NQV  H3   C14  H2   106.48  3.000
 NQV  H3   C14  N4   111.44  3.000
 NQV  H2   C14  N4   108.77  3.000
 NQV  H3   C14  C13  109.30  3.000
 NQV  H2   C14  C13  109.28  3.000
 NQV  N4   C14  C13  111.43  3.000
 NQV  H4   C5   C6   122.27  3.000
 NQV  H4   C5   C4   119.78  3.000
 NQV  C6   C5   C4   117.88  3.000
 NQV  N5   C6   N2   113.73  3.000
 NQV  N2   C6   C5   124.27  3.000
 NQV  N5   C6   C5   121.97  3.000
 NQV  O2   C11  N3   122.72  3.000
 NQV  N3   C11  C10  116.13  3.000
 NQV  O2   C11  C10  121.14  3.000
 NQV  C19  C7   N2   117.54  3.000
 NQV  C19  C7   C8   118.36  3.000
 NQV  N2   C7   C8   124.05  3.000
 NQV  H5   C8   C9   118.73  3.000
 NQV  H5   C8   C7   120.11  3.000
 NQV  C9   C8   C7   121.15  3.000
 NQV  H6   C9   C10  121.51  3.000
 NQV  H6   C9   C8   117.99  3.000
 NQV  C10  C9   C8   120.45  3.000
 NQV  C18  C10  C9   118.99  3.000
 NQV  C9   C10  C11  123.13  3.000
 NQV  C18  C10  C11  117.84  3.000
 NQV  H7   C12  C17  108.62  3.000
 NQV  H7   C12  N3   107.85  3.000
 NQV  C17  C12  N3   112.25  3.000
 NQV  H7   C12  C13  108.44  3.000
 NQV  C17  C12  C13  109.47  3.000
 NQV  N3   C12  C13  110.11  3.000
 NQV  H9   C13  H8   107.49  3.000
 NQV  H9   C13  C12  110.37  3.000
 NQV  H8   C13  C12  109.75  3.000
 NQV  H9   C13  C14  109.50  3.000
 NQV  H8   C13  C14  109.13  3.000
 NQV  C12  C13  C14  110.54  3.000
 NQV  C2   N1   C1   120.47  3.000
 NQV  C2   N1   C3   118.73  3.000
 NQV  C1   N1   C3   120.79  3.000
 NQV  H10  N2   C7   116.54  3.000
 NQV  H10  N2   C6   113.94  3.000
 NQV  C7   N2   C6   129.28  3.000
 NQV  C23  C3   N1   119.40  3.000
 NQV  N1   C3   C4   123.30  3.000
 NQV  C23  C3   C4   117.14  3.000
 NQV  H11  N3   C12  117.34  3.000
 NQV  H11  N3   C11  119.07  3.000
 NQV  C12  N3   C11  123.59  3.000
 NQV  O1   C1   C29  121.60  3.000
 NQV  O1   C1   N1   123.48  3.000
 NQV  C29  C1   N1   114.86  3.000
 NQV  H16  C16  H15  106.51  3.000
 NQV  H16  C16  N4   108.70  3.000
 NQV  H15  C16  N4   111.50  3.000
 NQV  H16  C16  C17  109.52  3.000
 NQV  H15  C16  C17  109.29  3.000
 NQV  N4   C16  C17  111.21  3.000
 NQV  H18  C17  H17  107.42  3.000
 NQV  H18  C17  C16  109.69  3.000
 NQV  H17  C17  C16  109.53  3.000
 NQV  H18  C17  C12  109.24  3.000
 NQV  H17  C17  C12  110.35  3.000
 NQV  C16  C17  C12  110.55  3.000
 NQV  H19  C18  C19  120.62  3.000
 NQV  H19  C18  C10  118.40  3.000
 NQV  C19  C18  C10  120.97  3.000
 NQV  O3   C19  C18  125.44  3.000
 NQV  C18  C19  C7   120.02  3.000
 NQV  O3   C19  C7   114.53  3.000
 NQV  H22  C2   H21  108.52  3.000
 NQV  H22  C2   H20  108.84  3.000
 NQV  H21  C2   H20  108.70  3.000
 NQV  H22  C2   N1   109.39  3.000
 NQV  H21  C2   N1   111.06  3.000
 NQV  H20  C2   N1   110.27  3.000
 NQV  H23  C20  O3   109.28  3.000
 NQV  H23  C20  C22  108.56  3.000
 NQV  O3   C20  C22  106.19  3.000
 NQV  H23  C20  C21  109.94  3.000
 NQV  O3   C20  C21  110.75  3.000
 NQV  C22  C20  C21  112.00  3.000
 NQV  H26  C21  H25  108.03  3.000
 NQV  H26  C21  H24  107.47  3.000
 NQV  H25  C21  H24  108.25  3.000
 NQV  H26  C21  C20  109.67  3.000
 NQV  H25  C21  C20  110.68  3.000
 NQV  H24  C21  C20  112.58  3.000
 NQV  H29  C22  H28  108.63  3.000
 NQV  H29  C22  H27  107.91  3.000
 NQV  H28  C22  H27  107.92  3.000
 NQV  H29  C22  C20  111.42  3.000
 NQV  H28  C22  C20  111.14  3.000
 NQV  H27  C22  C20  109.71  3.000
 NQV  N6   C23  N5   120.23  3.000
 NQV  N5   C23  C3   122.30  3.000
 NQV  N6   C23  C3   117.46  3.000
 NQV  H30  C24  N6   104.86  3.000
 NQV  H30  C24  C28  108.82  3.000
 NQV  N6   C24  C28  115.78  3.000
 NQV  H30  C24  C25  109.11  3.000
 NQV  N6   C24  C25  112.68  3.000
 NQV  C28  C24  C25  105.47  3.000
 NQV  H32  C25  H31  106.19  3.000
 NQV  H32  C25  C26  112.90  3.000
 NQV  H31  C25  C26  109.66  3.000
 NQV  H32  C25  C24  111.18  3.000
 NQV  H31  C25  C24  111.36  3.000
 NQV  C26  C25  C24  105.63  3.000
 NQV  H34  C26  H33  107.18  3.000
 NQV  H34  C26  C27  109.58  3.000
 NQV  H33  C26  C27  113.34  3.000
 NQV  H34  C26  C25  110.47  3.000
 NQV  H33  C26  C25  112.61  3.000
 NQV  C27  C26  C25  103.67  3.000
 NQV  H36  C27  H35  107.09  3.000
 NQV  H36  C27  C28  110.96  3.000
 NQV  H35  C27  C28  113.06  3.000
 NQV  H36  C27  C26  109.86  3.000
 NQV  H35  C27  C26  113.19  3.000
 NQV  C28  C27  C26  102.70  3.000
 NQV  H38  C28  H37  106.64  3.000
 NQV  H38  C28  C27  114.19  3.000
 NQV  H37  C28  C27  109.26  3.000
 NQV  H38  C28  C24  112.58  3.000
 NQV  H37  C28  C24  108.72  3.000
 NQV  C27  C28  C24  105.35  3.000
 NQV  H39  C29  N6   108.69  3.000
 NQV  H39  C29  C30  108.30  3.000
 NQV  N6   C29  C30  114.84  3.000
 NQV  H39  C29  C1   105.98  3.000
 NQV  N6   C29  C1   109.59  3.000
 NQV  C30  C29  C1   109.06  3.000
 NQV  H42  C30  H41  108.10  3.000
 NQV  H42  C30  H40  107.64  3.000
 NQV  H41  C30  H40  108.22  3.000
 NQV  H42  C30  C29  110.83  3.000
 NQV  H41  C30  C29  111.78  3.000
 NQV  H40  C30  C29  110.14  3.000
 NQV  C16  N4   C15  111.55  3.000
 NQV  C15  N4   C14  111.34  3.000
 NQV  C16  N4   C14  111.21  3.000
 NQV  C23  N5   C6   120.11  3.000
 NQV  C29  N6   C24  121.49  3.000
 NQV  C29  N6   C23  114.26  3.000
 NQV  C24  N6   C23  119.87  3.000
 NQV  C20  O3   C19  121.12  3.000
 NQV  H14  C15  H13  107.68  3.000
 NQV  H14  C15  H12  107.73  3.000
 NQV  H13  C15  H12  107.61  3.000
 NQV  H14  C15  N4   110.15  3.000
 NQV  H13  C15  N4   113.38  3.000
 NQV  H12  C15  N4   110.09  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
 NQV  CONST_01  N5   C23  C3   C4      0.00   0.0  0
 NQV  CONST_02  N5   C6   C5   C4      0.00   0.0  0
 NQV  CONST_03  C23  N5   C6   C5      0.00   0.0  0
 NQV  CONST_04  C23  C3   C4   C5      0.00   0.0  0
 NQV  CONST_05  C3   C23  N5   C6      0.00   0.0  0
 NQV  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 NQV  CONST_07  C10  C18  C19  C7      0.00   0.0  0
 NQV  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 NQV  CONST_09  C18  C19  C7   C8      0.00   0.0  0
 NQV  CONST_10  C18  C10  C9   C8      0.00   0.0  0
 NQV  CONST_11  C19  C7   C8   C9      0.00   0.0  0
 NQV  CONST_12  C19  C18  C10  C9      0.00   0.0  0
 NQV  CONST_13  C29  C1   N1   C3      0.00   0.0  0
 NQV  CONST_14  N2   C6   C5   C4    180.00   0.0  0
 NQV  CONST_15  C19  C18  C10  C11   180.00   0.0  0
 NQV  CONST_16  C8   C9   C10  C11   180.00   0.0  0
 NQV  CONST_17  O3   C19  C7   C8    180.00   0.0  0
 NQV  CONST_18  N2   C7   C8   C9    180.00   0.0  0
 NQV  CONST_19  O3   C19  C18  C10   180.00   0.0  0
 NQV  CONST_20  C23  N5   C6   N2    180.00   0.0  0
 NQV  CONST_21  C18  C19  C7   N2    180.00   0.0  0
 NQV  CONST_22  O1   C1   N1   C3    180.00   0.0  0
 NQV  CONST_23  C29  C1   N1   C2    180.00   0.0  0
 NQV  CONST_24  H1   C4   C5   C6    180.00   0.0  0
 NQV  CONST_25  H19  C18  C19  C7    180.00   0.0  0
 NQV  CONST_26  H6   C9   C8   C7    180.00   0.0  0
 NQV  CONST_27  H5   C8   C9   C10   180.00   0.0  0
 NQV  CONST_28  H4   C5   C4   C3    180.00   0.0  0
 NQV  CONST_29  C12  N3   C11  C10   180.00   0.0  0
 NQV  CONST_30  O1   C1   N1   C2      0.00   0.0  0
 NQV  CONST_31  O2   C11  N3   C12     0.00   0.0  0
 NQV  CONST_32  H11  N3   C11  C10     0.00   0.0  0
 NQV  Var_01    C1   N1   C3   C4    165.15  30.0  1
 NQV  Var_02    C17  C16  N4   C14    59.38  30.0  1
 NQV  Var_03    N4   C16  C17  C12   -57.00  30.0  1
 NQV  Var_04    N4   C14  C13  C12    56.85  30.0  1
 NQV  Var_05    C16  N4   C14  C13   -59.34  30.0  1
 NQV  Var_06    C24  N6   C23  C3   -169.15  30.0  1
 NQV  Var_07    C27  C26  C25  C24   -31.55  30.0  1
 NQV  Var_08    C26  C27  C28  C24   -35.97  30.0  1
 NQV  Var_09    C28  C27  C26  C25    41.72  30.0  1
 NQV  Var_10    C7   N2   C6   C5    -23.49  30.0  2
 NQV  Var_11    C19  C7   N2   C6    161.10  30.0  2
 NQV  Var_12    O2   C11  C10  C9   -154.04  30.0  2
 NQV  Var_13    H12  C15  N4   C14   -58.38  30.0  3
 NQV  Var_14    H20  C2   N1   C3    -50.18  30.0  3
 NQV  Var_15    C22  C20  O3   C19  -160.26  30.0  3
 NQV  Var_16    H27  C22  C20  C21   -59.80  30.0  3
 NQV  Var_17    H24  C21  C20  C22  -177.53  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
 NQV  chir_01  C12  N3   C17  C13  negativ
 NQV  chir_02  C24  C25  C28  N6   negativ
 NQV  chir_03  C29  N6   C30  C1   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
 NQV  plan-1  C4   0.020
 NQV  plan-1  C5   0.020
 NQV  plan-1  C6   0.020
 NQV  plan-1  N1   0.020
 NQV  plan-1  N2   0.020
 NQV  plan-1  C3   0.020
 NQV  plan-1  C23  0.020
 NQV  plan-1  N5   0.020
 NQV  plan-1  N6   0.020
 NQV  plan-1  H1   0.020
 NQV  plan-1  H4   0.020
 NQV  plan-2  C11  0.020
 NQV  plan-2  C7   0.020
 NQV  plan-2  C8   0.020
 NQV  plan-2  C9   0.020
 NQV  plan-2  C10  0.020
 NQV  plan-2  N2   0.020
 NQV  plan-2  C18  0.020
 NQV  plan-2  C19  0.020
 NQV  plan-2  O3   0.020
 NQV  plan-2  H5   0.020
 NQV  plan-2  H6   0.020
 NQV  plan-2  H19  0.020
 NQV  plan-3  C11  0.020
 NQV  plan-3  C10  0.020
 NQV  plan-3  C12  0.020
 NQV  plan-3  N3   0.020
 NQV  plan-3  O2   0.020
 NQV  plan-3  H11  0.020
 NQV  plan-4  N1   0.020
 NQV  plan-4  C3   0.020
 NQV  plan-4  C1   0.020
 NQV  plan-4  C2   0.020
 NQV  plan-4  C29  0.020
 NQV  plan-4  O1   0.020

