# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:35:02 2021
#   Inital geometry file: a 194 line input string
#   Ligand name: 4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ccc3N(CCC=C)C(=O)[C@@H](C)N(C4CCOCC4)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
 NQP  NQP  4-{[(3R)-1-(but-3-en-1-yl)-3-methyl-4-(oxan-4-yl)-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  83  41  .  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_NQP
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
 NQP  C4   C  C1    0  -0.161  -51.5162  -14.4486   2.0312
 NQP  C14  C  C     0   0.537  -55.2319   -3.3230  -4.6901
 NQP  C5   C  C2    0  -0.530  -51.2069  -15.7170   2.2721
 NQP  C6   C  CR6   0   0.208  -52.5954  -11.1994  -1.0291
 NQP  C11  C  CR16  0  -0.318  -53.9796   -6.5311  -3.1831
 NQP  C7   C  CR16  0  -0.207  -52.8411  -10.6084   0.1991
 NQP  C8   C  CR16  0  -0.451  -53.3025   -9.3076   0.2694
 NQP  C9   C  CR6   0   0.540  -53.5040   -8.6163  -0.9272
 NQP  C10  C  CR6   0   0.284  -54.2162   -6.3769  -1.8209
 NQP  C12  C  CR16  0  -0.301  -54.3044   -5.5310  -4.0865
 NQP  C13  C  CR6   0  -0.041  -54.8840   -4.3462  -3.6637
 NQP  N1   N  NT    0  -0.556  -52.0013  -12.4658  -1.1664
 NQP  C3   C  CH2   0  -0.509  -52.2283  -13.9621   0.8091
 NQP  N3   N  NH1   0  -0.662  -56.1242   -2.3822  -4.3263
 NQP  C1   C  C     0   0.545  -52.0871  -13.1513  -2.3321
 NQP  C15  C  CH1   0  -0.078  -56.6220   -1.3628  -5.2267
 NQP  C16  C  CH2   0  -0.437  -56.7792   -0.0286  -4.5085
 NQP  C17  C  CH2   0  -0.281  -57.3412    1.0174  -5.4600
 NQP  C19  C  CH2   0  -0.281  -58.4771   -0.6493  -6.7509
 NQP  C2   C  CH2   0  -0.340  -51.3137  -13.0753  -0.0376
 NQP  C20  C  CH2   0  -0.430  -57.9520   -1.7639  -5.8591
 NQP  C21  C  CR16  0  -0.441  -55.1048   -4.1634  -2.2923
 NQP  C22  C  CR6   0   0.340  -54.7818   -5.1523  -1.3846
 NQP  C24  C  CR6   0   0.518  -52.8901  -10.4420  -2.1796
 NQP  C25  C  CH1   0  -0.081  -52.6946  -10.3329  -4.6639
 NQP  C26  C  CH2   0  -0.474  -54.0539   -9.7887  -5.1144
 NQP  C27  C  CH2   0  -0.180  -53.9068   -9.0088  -6.4125
 NQP  C28  C  CH2   0  -0.184  -51.6559   -8.5239  -6.0435
 NQP  C29  C  CH2   0  -0.472  -51.6152   -9.2515  -4.7081
 NQP  C30  C  CH1   0  -0.252  -52.9122  -12.4841  -3.4146
 NQP  C31  C  CH3   0  -0.657  -54.3765  -12.9099  -3.2814
 NQP  N4   N  NT    0  -0.409  -58.6115    0.5943  -6.0171
 NQP  N5   N  N     0  -0.522  -53.3144   -9.1862  -2.1089
 NQP  N6   N  NT    0  -0.514  -52.7106  -11.0466  -3.3926
 NQP  O1   O  O     0  -0.477  -51.5770  -14.2460  -2.4990
 NQP  O2   O  O     0  -0.499  -54.7254   -3.3555  -5.8064
 NQP  O3   O  O2    0  -0.487  -54.9579   -5.0506  -0.0505
 NQP  O4   O  O2    0  -0.477  -52.9336   -7.9928  -6.3185
 NQP  H1   H  H     0   0.246  -51.2271  -13.6871   2.7510
 NQP  H2   H  H     0   0.238  -50.6795  -16.0109   3.1701
 NQP  H3   H  H     0   0.235  -51.4739  -16.5095   1.5825
 NQP  H4   H  HCR6  0   0.300  -53.5435   -7.4432  -3.5446
 NQP  H5   H  HCR6  0   0.278  -52.6549  -11.1393   1.1227
 NQP  H6   H  HCR6  0   0.272  -53.4880   -8.8416   1.2277
 NQP  H7   H  HCR6  0   0.250  -54.1029   -5.7004  -5.1351
 NQP  H9   H  HCH2  0   0.249  -53.1181  -13.3972   1.1047
 NQP  H10  H  HCH2  0   0.253  -52.5735  -14.8072   0.2101
 NQP  H11  H  HNH1  0   0.397  -56.6260   -2.4962  -3.4600
 NQP  H12  H  HCH1  0   0.242  -55.8804   -1.2429  -6.0191
 NQP  H13  H  HCH2  0   0.242  -55.8155    0.3085  -4.1211
 NQP  H14  H  HCH2  0   0.222  -57.4552   -0.1416  -3.6546
 NQP  H15  H  HCH2  0   0.187  -56.5987    1.2200  -6.2538
 NQP  H16  H  HCH2  0   0.238  -57.4884    1.9583  -4.9245
 NQP  H17  H  HCH3  0   0.231  -59.3353    2.5393  -6.2487
 NQP  H18  H  HCH3  0   0.190  -58.6037    1.8848  -7.7209
 NQP  H19  H  HCH3  0   0.232  -60.1884    1.3105  -7.1831
 NQP  H20  H  HCH2  0   0.237  -59.4551   -0.9290  -7.1501
 NQP  H21  H  HCH2  0   0.187  -57.8035   -0.5359  -7.6202
 NQP  H22  H  HCH2  0   0.279  -50.4827  -13.6667  -0.4183
 NQP  H23  H  HCH2  0   0.264  -50.8764  -12.2777   0.5641
 NQP  H24  H  HCH2  0   0.220  -58.6803   -1.9760  -5.0700
 NQP  H25  H  HCH2  0   0.240  -57.8305   -2.6756  -6.4481
 NQP  H26  H  HCR6  0   0.275  -55.5084   -3.2288  -1.9267
 NQP  H27  H  HCH3  0   0.265  -55.5931   -4.0144   1.5538
 NQP  H28  H  HCH3  0   0.233  -54.9216   -2.9929   0.2697
 NQP  H29  H  HCH3  0   0.232  -56.5419   -3.7053   0.0872
 NQP  H30  H  HCH1  0   0.247  -52.3993  -11.0866  -5.4015
 NQP  H31  H  HCH2  0   0.247  -54.4904   -9.1553  -4.3430
 NQP  H32  H  HCH2  0   0.243  -54.7530  -10.6113  -5.2856
 NQP  H33  H  HCH2  0   0.238  -54.8501   -8.5274  -6.6745
 NQP  H34  H  HCH2  0   0.199  -53.6538   -9.6998  -7.2314
 NQP  H35  H  HCH2  0   0.198  -51.3491   -9.2083  -6.8492
 NQP  H36  H  HCH2  0   0.239  -50.9539   -7.6888  -6.0419
 NQP  H37  H  HCH2  0   0.246  -50.6320   -9.7114  -4.5822
 NQP  H38  H  HCH2  0   0.245  -51.7413   -8.5363  -3.8969
 NQP  H39  H  HCH1  0   0.287  -52.5237  -12.8560  -4.3627
 NQP  H40  H  HCH3  0   0.248  -54.4642  -13.9955  -3.3277
 NQP  H41  H  HCH3  0   0.236  -54.8131  -12.5733  -2.3399
 NQP  H42  H  HCH3  0   0.253  -54.9660  -12.4942  -4.0973
 NQP  N2   N  NH1   0  -0.784  -53.9306   -7.3083  -0.8467
 NQP  C18  C  CH3   0  -0.518  -59.2044    1.6276  -6.8337
 NQP  C23  C  CH3   0  -0.436  -55.5349   -3.8732   0.4779
 NQP  H8   H  HNH1  0   0.413  -54.1014   -6.9930   0.0951

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
 NQP  C18  N4   single    1.444  0.020  1.444
 NQP  O4   C28  single    1.411  0.020  1.411
 NQP  O4   C27  single    1.410  0.020  1.410
 NQP  C28  C29  single    1.521  0.020  1.521
 NQP  C19  N4   single    1.450  0.020  1.450
 NQP  C19  C20  single    1.521  0.020  1.521
 NQP  C27  C26  single    1.521  0.020  1.521
 NQP  N4   C17  single    1.450  0.020  1.450
 NQP  C17  C16  single    1.522  0.020  1.522
 NQP  C20  C15  single    1.526  0.020  1.526
 NQP  C29  C25  single    1.529  0.020  1.529
 NQP  C15  C16  single    1.523  0.020  1.523
 NQP  C15  N3   single    1.448  0.020  1.448
 NQP  C26  C25  single    1.532  0.020  1.532
 NQP  O2   C14  double    1.226  0.020  1.226
 NQP  C25  N6   single    1.458  0.020  1.458
 NQP  C14  N3   single    1.347  0.020  1.347
 NQP  C14  C13  single    1.490  0.020  1.490
 NQP  C12  C13  aromatic  1.385  0.020  1.385
 NQP  C12  C11  aromatic  1.386  0.020  1.386
 NQP  C30  N6   single    1.452  0.020  1.452
 NQP  C30  C31  single    1.531  0.020  1.531
 NQP  C30  C1   single    1.516  0.020  1.516
 NQP  N6   C24  single    1.367  0.020  1.367
 NQP  C13  C21  aromatic  1.401  0.020  1.401
 NQP  C11  C10  aromatic  1.391  0.020  1.391
 NQP  O1   C1   double    1.219  0.020  1.219
 NQP  C1   N1   single    1.355  0.020  1.355
 NQP  C24  N5   aromatic  1.328  0.020  1.328
 NQP  C24  C6   aromatic  1.409  0.020  1.409
 NQP  C21  C22  aromatic  1.381  0.020  1.381
 NQP  N5   C9   aromatic  1.326  0.020  1.326
 NQP  C10  C22  aromatic  1.418  0.020  1.418
 NQP  C10  N2   single    1.378  0.020  1.378
 NQP  C22  O3   single    1.349  0.020  1.349
 NQP  N1   C6   single    1.406  0.020  1.406
 NQP  N1   C2   single    1.455  0.020  1.455
 NQP  C6   C7   aromatic  1.385  0.020  1.385
 NQP  C9   N2   single    1.378  0.020  1.378
 NQP  C9   C8   aromatic  1.397  0.020  1.397
 NQP  O3   C23  single    1.414  0.020  1.414
 NQP  C2   C3   single    1.530  0.020  1.530
 NQP  C7   C8   aromatic  1.382  0.020  1.382
 NQP  C3   C4   single    1.496  0.020  1.496
 NQP  C4   C5   double    1.328  0.020  1.328
 NQP  C4   H1   single    0.930  0.020  1.080
 NQP  C5   H2   single    0.930  0.020  1.080
 NQP  C5   H3   single    0.930  0.020  1.080
 NQP  C11  H4   single    0.930  0.020  1.080
 NQP  C7   H5   single    0.930  0.020  1.080
 NQP  C8   H6   single    0.930  0.020  1.080
 NQP  C12  H7   single    0.930  0.020  1.080
 NQP  N2   H8   single    0.860  0.020  1.020
 NQP  C3   H9   single    0.970  0.020  1.090
 NQP  C3   H10  single    0.970  0.020  1.090
 NQP  N3   H11  single    0.860  0.020  1.020
 NQP  C15  H12  single    0.970  0.020  1.090
 NQP  C16  H13  single    0.970  0.020  1.090
 NQP  C16  H14  single    0.970  0.020  1.090
 NQP  C17  H15  single    0.970  0.020  1.090
 NQP  C17  H16  single    0.970  0.020  1.090
 NQP  C18  H17  single    0.970  0.020  1.090
 NQP  C18  H18  single    0.970  0.020  1.090
 NQP  C18  H19  single    0.970  0.020  1.090
 NQP  C19  H20  single    0.970  0.020  1.090
 NQP  C19  H21  single    0.970  0.020  1.090
 NQP  C2   H22  single    0.970  0.020  1.090
 NQP  C2   H23  single    0.970  0.020  1.090
 NQP  C20  H24  single    0.970  0.020  1.090
 NQP  C20  H25  single    0.970  0.020  1.090
 NQP  C21  H26  single    0.930  0.020  1.080
 NQP  C23  H27  single    0.970  0.020  1.090
 NQP  C23  H28  single    0.970  0.020  1.090
 NQP  C23  H29  single    0.970  0.020  1.090
 NQP  C25  H30  single    0.970  0.020  1.090
 NQP  C26  H31  single    0.970  0.020  1.090
 NQP  C26  H32  single    0.970  0.020  1.090
 NQP  C27  H33  single    0.970  0.020  1.090
 NQP  C27  H34  single    0.970  0.020  1.090
 NQP  C28  H35  single    0.970  0.020  1.090
 NQP  C28  H36  single    0.970  0.020  1.090
 NQP  C29  H37  single    0.970  0.020  1.090
 NQP  C29  H38  single    0.970  0.020  1.090
 NQP  C30  H39  single    0.970  0.020  1.090
 NQP  C31  H40  single    0.970  0.020  1.090
 NQP  C31  H41  single    0.970  0.020  1.090
 NQP  C31  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
 NQP  H1   C4   C3   116.09  3.000
 NQP  H1   C4   C5   119.15  3.000
 NQP  C3   C4   C5   124.75  3.000
 NQP  O2   C14  N3   122.55  3.000
 NQP  N3   C14  C13  116.63  3.000
 NQP  O2   C14  C13  120.82  3.000
 NQP  H3   C5   H2   116.71  3.000
 NQP  H3   C5   C4   121.72  3.000
 NQP  H2   C5   C4   121.57  3.000
 NQP  C24  C6   N1   119.55  3.000
 NQP  N1   C6   C7   123.10  3.000
 NQP  C24  C6   C7   117.24  3.000
 NQP  H4   C11  C12  119.25  3.000
 NQP  H4   C11  C10  119.53  3.000
 NQP  C12  C11  C10  121.22  3.000
 NQP  H5   C7   C8   118.43  3.000
 NQP  H5   C7   C6   121.15  3.000
 NQP  C8   C7   C6   120.40  3.000
 NQP  H6   C8   C9   121.41  3.000
 NQP  H6   C8   C7   120.52  3.000
 NQP  C9   C8   C7   118.06  3.000
 NQP  N5   C9   N2   120.29  3.000
 NQP  N2   C9   C8   117.67  3.000
 NQP  N5   C9   C8   122.03  3.000
 NQP  C22  C10  N2   116.68  3.000
 NQP  N2   C10  C11  125.61  3.000
 NQP  C22  C10  C11  117.71  3.000
 NQP  H7   C12  C13  120.54  3.000
 NQP  H7   C12  C11  118.38  3.000
 NQP  C13  C12  C11  121.08  3.000
 NQP  C21  C13  C12  118.45  3.000
 NQP  C21  C13  C14  123.21  3.000
 NQP  C12  C13  C14  118.34  3.000
 NQP  C2   N1   C1   119.03  3.000
 NQP  C2   N1   C6   120.08  3.000
 NQP  C1   N1   C6   120.87  3.000
 NQP  H10  C3   H9   106.89  3.000
 NQP  H10  C3   C2   109.51  3.000
 NQP  H9   C3   C2   109.65  3.000
 NQP  H10  C3   C4   110.31  3.000
 NQP  H9   C3   C4   109.53  3.000
 NQP  C2   C3   C4   110.87  3.000
 NQP  H11  N3   C15  116.29  3.000
 NQP  H11  N3   C14  118.89  3.000
 NQP  C15  N3   C14  123.47  3.000
 NQP  O1   C1   C30  121.68  3.000
 NQP  O1   C1   N1   123.06  3.000
 NQP  C30  C1   N1   115.22  3.000
 NQP  H12  C15  C20  108.66  3.000
 NQP  H12  C15  C16  108.42  3.000
 NQP  C20  C15  C16  109.61  3.000
 NQP  H12  C15  N3   107.16  3.000
 NQP  C16  C15  N3   111.03  3.000
 NQP  C20  C15  N3   111.84  3.000
 NQP  H14  C16  H13  107.46  3.000
 NQP  H14  C16  C17  109.31  3.000
 NQP  H13  C16  C17  109.61  3.000
 NQP  H14  C16  C15  109.94  3.000
 NQP  H13  C16  C15  110.27  3.000
 NQP  C17  C16  C15  110.20  3.000
 NQP  H16  C17  H15  106.53  3.000
 NQP  H16  C17  N4   108.76  3.000
 NQP  H15  C17  N4   111.46  3.000
 NQP  H16  C17  C16  109.59  3.000
 NQP  H15  C17  C16  109.08  3.000
 NQP  N4   C17  C16  111.30  3.000
 NQP  H21  C19  H20  106.52  3.000
 NQP  H21  C19  N4   111.49  3.000
 NQP  H20  C19  N4   108.75  3.000
 NQP  H21  C19  C20  109.01  3.000
 NQP  H20  C19  C20  109.61  3.000
 NQP  N4   C19  C20  111.33  3.000
 NQP  H23  C2   H22  106.50  3.000
 NQP  H23  C2   C3   110.99  3.000
 NQP  H22  C2   C3   109.57  3.000
 NQP  H23  C2   N1   108.12  3.000
 NQP  H22  C2   N1   108.48  3.000
 NQP  C3   C2   N1   112.93  3.000
 NQP  H25  C20  H24  107.52  3.000
 NQP  H25  C20  C19  109.51  3.000
 NQP  H24  C20  C19  109.57  3.000
 NQP  H25  C20  C15  110.24  3.000
 NQP  H24  C20  C15  109.39  3.000
 NQP  C19  C20  C15  110.56  3.000
 NQP  H26  C21  C22  118.95  3.000
 NQP  H26  C21  C13  120.16  3.000
 NQP  C22  C21  C13  120.88  3.000
 NQP  O3   C22  C21  124.43  3.000
 NQP  O3   C22  C10  114.92  3.000
 NQP  C21  C22  C10  120.64  3.000
 NQP  N6   C24  N5   120.50  3.000
 NQP  N5   C24  C6   122.15  3.000
 NQP  N6   C24  C6   117.35  3.000
 NQP  H30  C25  N6   104.67  3.000
 NQP  H30  C25  C29  106.08  3.000
 NQP  N6   C25  C29  112.29  3.000
 NQP  H30  C25  C26  106.60  3.000
 NQP  N6   C25  C26  114.87  3.000
 NQP  C29  C25  C26  111.52  3.000
 NQP  H32  C26  H31  106.98  3.000
 NQP  H32  C26  C27  108.30  3.000
 NQP  H31  C26  C27  110.17  3.000
 NQP  H32  C26  C25  110.26  3.000
 NQP  H31  C26  C25  110.73  3.000
 NQP  C27  C26  C25  110.32  3.000
 NQP  H34  C27  H33  107.28  3.000
 NQP  H34  C27  O4   110.08  3.000
 NQP  H33  C27  O4   107.14  3.000
 NQP  H34  C27  C26  109.58  3.000
 NQP  H33  C27  C26  110.33  3.000
 NQP  O4   C27  C26  112.28  3.000
 NQP  H36  C28  H35  107.31  3.000
 NQP  H36  C28  O4   107.15  3.000
 NQP  H35  C28  O4   110.11  3.000
 NQP  H36  C28  C29  110.34  3.000
 NQP  H35  C28  C29  109.74  3.000
 NQP  O4   C28  C29  112.05  3.000
 NQP  H38  C29  H37  107.15  3.000
 NQP  H38  C29  C28  109.68  3.000
 NQP  H37  C29  C28  109.06  3.000
 NQP  H38  C29  C25  111.18  3.000
 NQP  H37  C29  C25  109.53  3.000
 NQP  C28  C29  C25  110.17  3.000
 NQP  H39  C30  N6   107.55  3.000
 NQP  H39  C30  C31  108.76  3.000
 NQP  N6   C30  C31  114.01  3.000
 NQP  H39  C30  C1   106.08  3.000
 NQP  C31  C30  C1   109.64  3.000
 NQP  N6   C30  C1   110.45  3.000
 NQP  H42  C31  H41  108.19  3.000
 NQP  H42  C31  H40  107.74  3.000
 NQP  H41  C31  H40  108.16  3.000
 NQP  H42  C31  C30  110.27  3.000
 NQP  H41  C31  C30  111.84  3.000
 NQP  H40  C31  C30  110.50  3.000
 NQP  C19  N4   C18  111.44  3.000
 NQP  C19  N4   C17  111.31  3.000
 NQP  C18  N4   C17  111.60  3.000
 NQP  C24  N5   C9   119.99  3.000
 NQP  C30  N6   C25  118.23  3.000
 NQP  C30  N6   C24  115.67  3.000
 NQP  C25  N6   C24  123.96  3.000
 NQP  C23  O3   C22  119.05  3.000
 NQP  C28  O4   C27  111.52  3.000
 NQP  H8   N2   C10  114.47  3.000
 NQP  H8   N2   C9   113.83  3.000
 NQP  C10  N2   C9   131.64  3.000
 NQP  H19  C18  H18  107.55  3.000
 NQP  H19  C18  H17  107.84  3.000
 NQP  H18  C18  H17  107.58  3.000
 NQP  H19  C18  N4   110.08  3.000
 NQP  H18  C18  N4   113.48  3.000
 NQP  H17  C18  N4   110.12  3.000
 NQP  H29  C23  H28  108.98  3.000
 NQP  H29  C23  H27  108.93  3.000
 NQP  H28  C23  H27  108.87  3.000
 NQP  H29  C23  O3   111.74  3.000
 NQP  H28  C23  O3   111.75  3.000
 NQP  H27  C23  O3   106.48  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
 NQP  CONST_01  C9   N5   C24  C6      0.00   0.0  0
 NQP  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 NQP  CONST_03  C21  C13  C12  C11     0.00   0.0  0
 NQP  CONST_04  C21  C22  C10  C11     0.00   0.0  0
 NQP  CONST_05  N5   C24  C6   C7      0.00   0.0  0
 NQP  CONST_06  N5   C9   C8   C7      0.00   0.0  0
 NQP  CONST_07  C24  N5   C9   C8      0.00   0.0  0
 NQP  CONST_08  C24  C6   C7   C8      0.00   0.0  0
 NQP  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 NQP  CONST_10  C13  C21  C22  C10     0.00   0.0  0
 NQP  CONST_11  C22  C21  C13  C12     0.00   0.0  0
 NQP  CONST_12  C22  C10  C11  C12     0.00   0.0  0
 NQP  CONST_13  C30  C1   N1   C6      0.00   0.0  0
 NQP  CONST_14  C11  C12  C13  C14   180.00   0.0  0
 NQP  CONST_15  C22  C21  C13  C14   180.00   0.0  0
 NQP  CONST_16  O3   C22  C10  C11   180.00   0.0  0
 NQP  CONST_17  N2   C9   C8   C7    180.00   0.0  0
 NQP  CONST_18  N2   C10  C11  C12   180.00   0.0  0
 NQP  CONST_19  O3   C22  C21  C13   180.00   0.0  0
 NQP  CONST_20  C21  C22  C10  N2    180.00   0.0  0
 NQP  CONST_21  C24  N5   C9   N2    180.00   0.0  0
 NQP  CONST_22  O1   C1   N1   C6    180.00   0.0  0
 NQP  CONST_23  C30  C1   N1   C2    180.00   0.0  0
 NQP  CONST_24  H6   C8   C7   C6    180.00   0.0  0
 NQP  CONST_25  H5   C7   C8   C9    180.00   0.0  0
 NQP  CONST_26  H7   C12  C11  C10   180.00   0.0  0
 NQP  CONST_27  H26  C21  C22  C10   180.00   0.0  0
 NQP  CONST_28  H4   C11  C12  C13   180.00   0.0  0
 NQP  CONST_29  C15  N3   C14  C13   180.00   0.0  0
 NQP  CONST_30  O1   C1   N1   C2      0.00   0.0  0
 NQP  CONST_31  O2   C14  N3   C15     0.00   0.0  0
 NQP  CONST_32  H11  N3   C14  C13     0.00   0.0  0
 NQP  Var_01    C25  N6   C24  C6   -166.53  30.0  1
 NQP  Var_02    C1   N1   C6   C7    162.93  30.0  1
 NQP  Var_03    N4   C19  C20  C15   -56.45  30.0  1
 NQP  Var_04    N4   C17  C16  C15    57.35  30.0  1
 NQP  Var_05    C19  N4   C17  C16   -59.60  30.0  1
 NQP  Var_06    C20  C19  N4   C17    59.07  30.0  1
 NQP  Var_07    O4   C28  C29  C25    55.16  30.0  1
 NQP  Var_08    O4   C27  C26  C25   -54.19  30.0  1
 NQP  Var_09    C29  C28  O4   C27   -61.96  30.0  1
 NQP  Var_10    C9   N2   C10  C11    -7.86  30.0  2
 NQP  Var_11    C10  N2   C9   C8   -179.90  30.0  2
 NQP  Var_12    C3   C2   N1   C6     91.46  30.0  3
 NQP  Var_13    O2   C14  C13  C12   -18.56  30.0  2
 NQP  Var_14    H17  C18  N4   C17   -57.33  30.0  3
 NQP  Var_15    N1   C2   C3   C4   -174.08  30.0  1
 NQP  Var_16    H27  C23  O3   C22   179.21  30.0  3
 NQP  Var_17    C2   C3   C4   C5   -113.98  30.0  2
 NQP  Var_18    H2   C5   C4   C3    179.27   0.0  2

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
 NQP  chir_01  C15  C20  C16  N3  negativ
 NQP  chir_02  C25  C29  C26  N6  positiv
 NQP  chir_03  C30  N6   C31  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
 NQP  plan-1  C14  0.020
 NQP  plan-1  C11  0.020
 NQP  plan-1  C10  0.020
 NQP  plan-1  C12  0.020
 NQP  plan-1  C13  0.020
 NQP  plan-1  C21  0.020
 NQP  plan-1  C22  0.020
 NQP  plan-1  O3   0.020
 NQP  plan-1  H4   0.020
 NQP  plan-1  H7   0.020
 NQP  plan-1  H26  0.020
 NQP  plan-1  N2   0.020
 NQP  plan-2  C6   0.020
 NQP  plan-2  C7   0.020
 NQP  plan-2  C8   0.020
 NQP  plan-2  C9   0.020
 NQP  plan-2  N1   0.020
 NQP  plan-2  C24  0.020
 NQP  plan-2  N5   0.020
 NQP  plan-2  N6   0.020
 NQP  plan-2  H5   0.020
 NQP  plan-2  H6   0.020
 NQP  plan-2  N2   0.020
 NQP  plan-3  C14  0.020
 NQP  plan-3  C13  0.020
 NQP  plan-3  N3   0.020
 NQP  plan-3  C15  0.020
 NQP  plan-3  O2   0.020
 NQP  plan-3  H11  0.020
 NQP  plan-4  C6   0.020
 NQP  plan-4  N1   0.020
 NQP  plan-4  C1   0.020
 NQP  plan-4  C2   0.020
 NQP  plan-4  C30  0.020
 NQP  plan-4  O1   0.020
 NQP  plan-5  C4   0.020
 NQP  plan-5  C5   0.020
 NQP  plan-5  C3   0.020
 NQP  plan-5  H1   0.020
 NQP  plan-5  H2   0.020
 NQP  plan-5  H3   0.020

