# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 18:25:44 2021
#   Inital geometry file: a 162 line input string
#   Ligand name: 3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ccc3N(C)C(=O)[C@H]4CCCCN4c3n2)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
 NQY  NQY  3-methoxy-4-{[(6aR)-5-methyl-6-oxo-6,6a,7,8,9,10-hexahydro-5H-dipyrido[1,2-a:3',2'-e]pyrazin-2-yl]amino}-N-(1-methylpiperidin-4-yl)benzamide  ligand  69  35  .  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_NQY
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
 NQY  C4   C  CR16  0  -0.228  53.3752  -33.4205   -8.7681
 NQY  C14  C  CH2   0  -0.281  62.6184  -27.6009  -13.6648
 NQY  C5   C  CR16  0  -0.421  54.4851  -32.5860   -8.6801
 NQY  C6   C  CR6   0   0.468  54.6640  -31.8766   -7.4994
 NQY  C11  C  C     0   0.533  60.3850  -29.8014  -10.2323
 NQY  C7   C  CR6   0   0.287  56.8161  -30.7217   -8.0114
 NQY  C8   C  CR16  0  -0.315  57.4878  -31.6887   -8.7525
 NQY  C9   C  CR16  0  -0.299  58.6367  -31.3774   -9.4635
 NQY  C10  C  CR6   0  -0.036  59.1497  -30.0896   -9.4468
 NQY  C12  C  CH1   0  -0.070  61.6978  -28.0620  -11.3808
 NQY  C13  C  CH2   0  -0.431  61.4470  -28.1728  -12.8817
 NQY  N1   N  NT    0  -0.561  51.3040  -34.2899   -7.8017
 NQY  N2   N  NH1   0  -0.757  55.6747  -30.9676   -7.2744
 NQY  C3   C  CR6   0   0.221  52.4856  -33.5333   -7.7208
 NQY  N3   N  NH1   0  -0.657  60.5670  -28.5195  -10.5988
 NQY  C1   C  C     0   0.537  50.5723  -34.5794   -6.7007
 NQY  C16  C  CH2   0  -0.281  63.1868  -26.1140  -11.8758
 NQY  C17  C  CH2   0  -0.444  62.0379  -26.6225  -11.0188
 NQY  C18  C  CR16  0  -0.436  58.5109  -29.1165   -8.6716
 NQY  C19  C  CR6   0   0.353  57.3626  -29.4192   -7.9626
 NQY  C2   C  CH3   0  -0.558  50.8919  -34.7932   -9.0979
 NQY  C20  C  CH3   0  -0.439  57.1966  -27.2320   -7.0472
 NQY  C21  C  CR6   0   0.496  52.7677  -32.7846   -6.5563
 NQY  C22  C  CH1   0  -0.247  51.0965  -34.0602   -5.3832
 NQY  C23  C  CH2   0  -0.434  51.8734  -35.1631   -4.6345
 NQY  C24  C  CH2   0  -0.443  52.7828  -34.5268   -3.5730
 NQY  C25  C  CH2   0  -0.487  52.1986  -33.2059   -3.0879
 NQY  C26  C  CH2   0  -0.293  52.1555  -32.1945   -4.2402
 NQY  N4   N  NT    0  -0.409  62.8833  -26.2260  -13.2890
 NQY  N5   N  N     0  -0.518  53.8185  -31.9901   -6.4745
 NQY  N6   N  NT    0  -0.493  51.8988  -32.8632   -5.5110
 NQY  O1   O  O     0  -0.478  49.5617  -35.2623   -6.7273
 NQY  O2   O  O     0  -0.496  61.1767  -30.6922  -10.5170
 NQY  O3   O  O2    0  -0.476  56.6939  -28.5462   -7.1854
 NQY  H1   H  HCR6  0   0.286  53.2141  -33.9617   -9.6906
 NQY  H2   H  HCH2  0   0.187  63.5072  -28.2405  -13.5120
 NQY  H3   H  HCH2  0   0.237  62.3933  -27.6354  -14.7337
 NQY  H4   H  HCR6  0   0.276  55.1382  -32.4775   -9.5311
 NQY  H5   H  HCR6  0   0.281  57.1268  -32.7072   -8.7631
 NQY  H6   H  HCR6  0   0.256  59.1307  -32.1526  -10.0326
 NQY  H7   H  HCH1  0   0.239  62.5516  -28.6942  -11.1229
 NQY  H8   H  HCH2  0   0.220  60.5335  -27.6286  -13.1400
 NQY  H9   H  HCH2  0   0.240  61.2947  -29.2172  -13.1624
 NQY  H10  H  HNH1  0   0.395  55.5093  -30.3634   -6.4840
 NQY  H11  H  HNH1  0   0.397  59.7982  -27.8749  -10.5013
 NQY  H12  H  HCH3  0   0.231  64.0754  -24.6005  -13.8345
 NQY  H13  H  HCH3  0   0.189  64.8974  -26.1601  -13.9993
 NQY  H14  H  HCH3  0   0.231  63.6456  -25.6852  -15.1564
 NQY  H15  H  HCH2  0   0.188  64.1062  -26.6685  -11.6120
 NQY  H16  H  HCH2  0   0.238  63.3798  -25.0644  -11.6407
 NQY  H17  H  HCH2  0   0.224  61.1618  -25.9833  -11.1705
 NQY  H18  H  HCH2  0   0.244  62.3112  -26.5523   -9.9637
 NQY  H19  H  HCR6  0   0.278  58.9241  -28.1189   -8.6044
 NQY  H20  H  HCH3  0   0.277  49.8822  -35.1814   -9.0306
 NQY  H21  H  HCH3  0   0.256  50.9108  -33.9896   -9.8326
 NQY  H22  H  HCH3  0   0.253  51.5495  -35.5943   -9.4380
 NQY  H23  H  HCH3  0   0.265  56.5262  -26.7167   -6.3646
 NQY  H24  H  HCH3  0   0.233  58.2049  -27.2245   -6.6257
 NQY  H25  H  HCH3  0   0.232  57.2070  -26.6988   -8.0014
 NQY  H26  H  HCH1  0   0.292  50.2111  -33.7927   -4.8019
 NQY  H27  H  HCH2  0   0.248  51.1558  -35.8440   -4.1738
 NQY  H28  H  HCH2  0   0.246  52.4694  -35.7522   -5.3363
 NQY  H29  H  HCH2  0   0.249  52.9197  -35.2173   -2.7400
 NQY  H30  H  HCH2  0   0.231  53.7775  -34.3480   -3.9899
 NQY  H31  H  HCH2  0   0.254  52.7941  -32.7896   -2.2740
 NQY  H32  H  HCH2  0   0.232  51.1977  -33.3737   -2.6810
 NQY  H33  H  HCH2  0   0.260  53.1090  -31.6784   -4.3194
 NQY  H34  H  HCH2  0   0.244  51.3856  -31.4378   -4.0638
 NQY  C15  C  CH3   0  -0.515  63.9275  -25.6478  -14.1029

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
 NQY  C14  C13  single    1.521  0.020  1.521
 NQY  C14  N4   single    1.450  0.020  1.450
 NQY  C15  N4   single    1.445  0.020  1.445
 NQY  C13  C12  single    1.526  0.020  1.526
 NQY  N4   C16  single    1.450  0.020  1.450
 NQY  O2   C11  double    1.225  0.020  1.225
 NQY  C12  N3   single    1.449  0.020  1.449
 NQY  C12  C17  single    1.523  0.020  1.523
 NQY  C16  C17  single    1.521  0.020  1.521
 NQY  C11  N3   single    1.346  0.020  1.346
 NQY  C11  C10  single    1.492  0.020  1.492
 NQY  C9   C10  aromatic  1.386  0.020  1.386
 NQY  C9   C8   aromatic  1.387  0.020  1.387
 NQY  C10  C18  aromatic  1.399  0.020  1.399
 NQY  C8   C7   aromatic  1.391  0.020  1.391
 NQY  C18  C19  aromatic  1.383  0.020  1.383
 NQY  C5   C4   aromatic  1.391  0.020  1.391
 NQY  C5   C6   aromatic  1.389  0.020  1.389
 NQY  C4   C3   aromatic  1.379  0.020  1.379
 NQY  C2   N1   single    1.450  0.020  1.450
 NQY  C7   C19  aromatic  1.413  0.020  1.413
 NQY  C7   N2   single    1.381  0.020  1.381
 NQY  C19  O3   single    1.347  0.020  1.347
 NQY  C6   N2   single    1.378  0.020  1.378
 NQY  C6   N5   aromatic  1.333  0.020  1.333
 NQY  C3   N1   single    1.405  0.020  1.405
 NQY  C3   C21  aromatic  1.413  0.020  1.413
 NQY  N1   C1   single    1.353  0.020  1.353
 NQY  O3   C20  single    1.414  0.020  1.414
 NQY  N5   C21  aromatic  1.320  0.020  1.320
 NQY  C21  N6   single    1.361  0.020  1.361
 NQY  C1   O1   double    1.220  0.020  1.220
 NQY  C1   C22  single    1.510  0.020  1.510
 NQY  N6   C22  single    1.447  0.020  1.447
 NQY  N6   C26  single    1.459  0.020  1.459
 NQY  C22  C23  single    1.543  0.020  1.543
 NQY  C26  C25  single    1.534  0.020  1.534
 NQY  C23  C24  single    1.536  0.020  1.536
 NQY  C24  C25  single    1.524  0.020  1.524
 NQY  C4   H1   single    0.930  0.020  1.080
 NQY  C14  H2   single    0.970  0.020  1.090
 NQY  C14  H3   single    0.970  0.020  1.090
 NQY  C5   H4   single    0.930  0.020  1.080
 NQY  C8   H5   single    0.930  0.020  1.080
 NQY  C9   H6   single    0.930  0.020  1.080
 NQY  C12  H7   single    0.970  0.020  1.090
 NQY  C13  H8   single    0.970  0.020  1.090
 NQY  C13  H9   single    0.970  0.020  1.090
 NQY  N2   H10  single    0.860  0.020  1.020
 NQY  N3   H11  single    0.860  0.020  1.020
 NQY  C15  H12  single    0.970  0.020  1.090
 NQY  C15  H13  single    0.970  0.020  1.090
 NQY  C15  H14  single    0.970  0.020  1.090
 NQY  C16  H15  single    0.970  0.020  1.090
 NQY  C16  H16  single    0.970  0.020  1.090
 NQY  C17  H17  single    0.970  0.020  1.090
 NQY  C17  H18  single    0.970  0.020  1.090
 NQY  C18  H19  single    0.930  0.020  1.080
 NQY  C2   H20  single    0.970  0.020  1.090
 NQY  C2   H21  single    0.970  0.020  1.090
 NQY  C2   H22  single    0.970  0.020  1.090
 NQY  C20  H23  single    0.970  0.020  1.090
 NQY  C20  H24  single    0.970  0.020  1.090
 NQY  C20  H25  single    0.970  0.020  1.090
 NQY  C22  H26  single    0.970  0.020  1.090
 NQY  C23  H27  single    0.970  0.020  1.090
 NQY  C23  H28  single    0.970  0.020  1.090
 NQY  C24  H29  single    0.970  0.020  1.090
 NQY  C24  H30  single    0.970  0.020  1.090
 NQY  C25  H31  single    0.970  0.020  1.090
 NQY  C25  H32  single    0.970  0.020  1.090
 NQY  C26  H33  single    0.970  0.020  1.090
 NQY  C26  H34  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
 NQY  H1   C4   C3   120.72  3.000
 NQY  H1   C4   C5   118.22  3.000
 NQY  C3   C4   C5   121.04  3.000
 NQY  H3   C14  H2   106.41  3.000
 NQY  H3   C14  N4   108.73  3.000
 NQY  H2   C14  N4   111.47  3.000
 NQY  H3   C14  C13  109.46  3.000
 NQY  H2   C14  C13  109.30  3.000
 NQY  N4   C14  C13  111.34  3.000
 NQY  H4   C5   C6   122.78  3.000
 NQY  H4   C5   C4   119.58  3.000
 NQY  C6   C5   C4   117.57  3.000
 NQY  N5   C6   N2   113.32  3.000
 NQY  N5   C6   C5   121.88  3.000
 NQY  N2   C6   C5   124.77  3.000
 NQY  O2   C11  N3   122.82  3.000
 NQY  N3   C11  C10  116.06  3.000
 NQY  O2   C11  C10  121.12  3.000
 NQY  C19  C7   N2   117.73  3.000
 NQY  N2   C7   C8   124.04  3.000
 NQY  C19  C7   C8   118.18  3.000
 NQY  H5   C8   C9   118.91  3.000
 NQY  H5   C8   C7   119.94  3.000
 NQY  C9   C8   C7   121.14  3.000
 NQY  H6   C9   C10  120.22  3.000
 NQY  H6   C9   C8   119.18  3.000
 NQY  C10  C9   C8   120.60  3.000
 NQY  C18  C10  C9   118.95  3.000
 NQY  C18  C10  C11  122.38  3.000
 NQY  C9   C10  C11  118.65  3.000
 NQY  H7   C12  C17  108.43  3.000
 NQY  H7   C12  N3   107.43  3.000
 NQY  C17  C12  N3   110.15  3.000
 NQY  H7   C12  C13  108.57  3.000
 NQY  C17  C12  C13  109.83  3.000
 NQY  N3   C12  C13  112.32  3.000
 NQY  H9   C13  H8   107.36  3.000
 NQY  H9   C13  C12  110.19  3.000
 NQY  H8   C13  C12  109.47  3.000
 NQY  H9   C13  C14  109.56  3.000
 NQY  H8   C13  C14  109.54  3.000
 NQY  C12  C13  C14  110.65  3.000
 NQY  C2   N1   C1   119.95  3.000
 NQY  C1   N1   C3   121.53  3.000
 NQY  C2   N1   C3   118.50  3.000
 NQY  H10  N2   C7   116.57  3.000
 NQY  H10  N2   C6   113.76  3.000
 NQY  C7   N2   C6   129.54  3.000
 NQY  C21  C3   N1   120.04  3.000
 NQY  C21  C3   C4   117.00  3.000
 NQY  N1   C3   C4   122.87  3.000
 NQY  H11  N3   C12  116.45  3.000
 NQY  H11  N3   C11  118.67  3.000
 NQY  C12  N3   C11  123.60  3.000
 NQY  O1   C1   C22  119.94  3.000
 NQY  C22  C1   N1   116.65  3.000
 NQY  O1   C1   N1   123.36  3.000
 NQY  H16  C16  H15  106.47  3.000
 NQY  H16  C16  N4   108.72  3.000
 NQY  H15  C16  N4   111.59  3.000
 NQY  H16  C16  C17  109.47  3.000
 NQY  H15  C16  C17  109.03  3.000
 NQY  N4   C16  C17  111.43  3.000
 NQY  H18  C17  H17  107.25  3.000
 NQY  H18  C17  C16  109.50  3.000
 NQY  H17  C17  C16  109.34  3.000
 NQY  H18  C17  C12  110.26  3.000
 NQY  H17  C17  C12  109.89  3.000
 NQY  C16  C17  C12  110.54  3.000
 NQY  H19  C18  C19  119.15  3.000
 NQY  H19  C18  C10  120.11  3.000
 NQY  C19  C18  C10  120.74  3.000
 NQY  O3   C19  C18  124.49  3.000
 NQY  O3   C19  C7   115.17  3.000
 NQY  C18  C19  C7   120.33  3.000
 NQY  H22  C2   H21  108.73  3.000
 NQY  H22  C2   H20  108.54  3.000
 NQY  H21  C2   H20  108.80  3.000
 NQY  H22  C2   N1   111.24  3.000
 NQY  H21  C2   N1   110.00  3.000
 NQY  H20  C2   N1   109.48  3.000
 NQY  H25  C20  H24  108.94  3.000
 NQY  H25  C20  H23  108.84  3.000
 NQY  H24  C20  H23  108.89  3.000
 NQY  H25  C20  O3   111.80  3.000
 NQY  H24  C20  O3   111.84  3.000
 NQY  H23  C20  O3   106.43  3.000
 NQY  N6   C21  N5   119.69  3.000
 NQY  N6   C21  C3   118.35  3.000
 NQY  N5   C21  C3   121.93  3.000
 NQY  H26  C22  N6   107.09  3.000
 NQY  H26  C22  C23  108.96  3.000
 NQY  N6   C22  C23  110.80  3.000
 NQY  H26  C22  C1   105.49  3.000
 NQY  C23  C22  C1   110.63  3.000
 NQY  N6   C22  C1   113.58  3.000
 NQY  H28  C23  H27  107.06  3.000
 NQY  H28  C23  C24  110.14  3.000
 NQY  H27  C23  C24  110.86  3.000
 NQY  H28  C23  C22  110.38  3.000
 NQY  H27  C23  C22  108.65  3.000
 NQY  C24  C23  C22  109.72  3.000
 NQY  H30  C24  H29  106.29  3.000
 NQY  H30  C24  C25  109.17  3.000
 NQY  H29  C24  C25  110.72  3.000
 NQY  H30  C24  C23  110.06  3.000
 NQY  H29  C24  C23  109.88  3.000
 NQY  C25  C24  C23  110.63  3.000
 NQY  H32  C25  H31  106.30  3.000
 NQY  H32  C25  C26  110.79  3.000
 NQY  H31  C25  C26  108.92  3.000
 NQY  H32  C25  C24  109.66  3.000
 NQY  H31  C25  C24  111.04  3.000
 NQY  C26  C25  C24  110.08  3.000
 NQY  H34  C26  H33  107.50  3.000
 NQY  H34  C26  N6   109.50  3.000
 NQY  H33  C26  N6   107.97  3.000
 NQY  H34  C26  C25  110.78  3.000
 NQY  H33  C26  C25  110.07  3.000
 NQY  N6   C26  C25  110.92  3.000
 NQY  C16  N4   C15  111.53  3.000
 NQY  C16  N4   C14  111.36  3.000
 NQY  C15  N4   C14  111.44  3.000
 NQY  C21  N5   C6   120.56  3.000
 NQY  C26  N6   C22  113.57  3.000
 NQY  C26  N6   C21  122.01  3.000
 NQY  C22  N6   C21  118.00  3.000
 NQY  C20  O3   C19  118.85  3.000
 NQY  H14  C15  H13  107.59  3.000
 NQY  H14  C15  H12  107.78  3.000
 NQY  H13  C15  H12  107.69  3.000
 NQY  H14  C15  N4   110.08  3.000
 NQY  H13  C15  N4   113.41  3.000
 NQY  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
 NQY  CONST_01  N5   C6   C5   C4      0.00   0.0  0
 NQY  CONST_02  N5   C21  C3   C4      0.00   0.0  0
 NQY  CONST_03  C21  C3   C4   C5      0.00   0.0  0
 NQY  CONST_04  C21  N5   C6   C5      0.00   0.0  0
 NQY  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 NQY  CONST_06  C3   C21  N5   C6      0.00   0.0  0
 NQY  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 NQY  CONST_08  C10  C18  C19  C7      0.00   0.0  0
 NQY  CONST_09  C18  C10  C9   C8      0.00   0.0  0
 NQY  CONST_10  C18  C19  C7   C8      0.00   0.0  0
 NQY  CONST_11  C19  C18  C10  C9      0.00   0.0  0
 NQY  CONST_12  C19  C7   C8   C9      0.00   0.0  0
 NQY  CONST_13  C22  C1   N1   C3      0.00   0.0  0
 NQY  CONST_14  N2   C6   C5   C4    180.00   0.0  0
 NQY  CONST_15  C8   C9   C10  C11   180.00   0.0  0
 NQY  CONST_16  C19  C18  C10  C11   180.00   0.0  0
 NQY  CONST_17  O3   C19  C7   C8    180.00   0.0  0
 NQY  CONST_18  N2   C7   C8   C9    180.00   0.0  0
 NQY  CONST_19  O3   C19  C18  C10   180.00   0.0  0
 NQY  CONST_20  C18  C19  C7   N2    180.00   0.0  0
 NQY  CONST_21  C21  N5   C6   N2    180.00   0.0  0
 NQY  CONST_22  O1   C1   N1   C3    180.00   0.0  0
 NQY  CONST_23  C22  C1   N1   C2    180.00   0.0  0
 NQY  CONST_24  H1   C4   C5   C6    180.00   0.0  0
 NQY  CONST_25  H6   C9   C8   C7    180.00   0.0  0
 NQY  CONST_26  H19  C18  C19  C7    180.00   0.0  0
 NQY  CONST_27  H5   C8   C9   C10   180.00   0.0  0
 NQY  CONST_28  H4   C5   C4   C3    180.00   0.0  0
 NQY  CONST_29  C12  N3   C11  C10   180.00   0.0  0
 NQY  CONST_30  O1   C1   N1   C2      0.00   0.0  0
 NQY  CONST_31  O2   C11  N3   C12     0.00   0.0  0
 NQY  CONST_32  H11  N3   C11  C10     0.00   0.0  0
 NQY  Var_01    C1   N1   C3   C4    168.10  30.0  1
 NQY  Var_02    C17  C16  N4   C14   -59.34  30.0  1
 NQY  Var_03    N4   C14  C13  C12   -56.41  30.0  1
 NQY  Var_04    N4   C16  C17  C12    56.61  30.0  1
 NQY  Var_05    C16  N4   C14  C13    59.20  30.0  1
 NQY  Var_06    C22  N6   C21  C3     25.85  30.0  1
 NQY  Var_07    C25  C26  N6   C21  -120.97  30.0  1
 NQY  Var_08    C25  C24  C23  C22    28.11  30.0  1
 NQY  Var_09    C26  C25  C24  C23   -64.12  30.0  1
 NQY  Var_10    N6   C26  C25  C24    33.69  30.0  1
 NQY  Var_11    C7   N2   C6   C5    -12.09  30.0  2
 NQY  Var_12    C8   C7   N2   C6    -31.00  30.0  2
 NQY  Var_13    O2   C11  C10  C9    -23.89  30.0  2
 NQY  Var_14    H12  C15  N4   C14   177.28  30.0  3
 NQY  Var_15    H20  C2   N1   C3   -169.02  30.0  3
 NQY  Var_16    H23  C20  O3   C19  -178.46  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
 NQY  chir_01  C12  C13  N3  C17  positiv
 NQY  chir_02  C22  C1   N6  C23  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
 NQY  plan-1  C11  0.020
 NQY  plan-1  C7   0.020
 NQY  plan-1  C8   0.020
 NQY  plan-1  C9   0.020
 NQY  plan-1  C10  0.020
 NQY  plan-1  N2   0.020
 NQY  plan-1  C18  0.020
 NQY  plan-1  C19  0.020
 NQY  plan-1  O3   0.020
 NQY  plan-1  H5   0.020
 NQY  plan-1  H6   0.020
 NQY  plan-1  H19  0.020
 NQY  plan-2  C4   0.020
 NQY  plan-2  C5   0.020
 NQY  plan-2  C6   0.020
 NQY  plan-2  N1   0.020
 NQY  plan-2  N2   0.020
 NQY  plan-2  C3   0.020
 NQY  plan-2  C21  0.020
 NQY  plan-2  N5   0.020
 NQY  plan-2  N6   0.020
 NQY  plan-2  H1   0.020
 NQY  plan-2  H4   0.020
 NQY  plan-3  C11  0.020
 NQY  plan-3  C10  0.020
 NQY  plan-3  C12  0.020
 NQY  plan-3  N3   0.020
 NQY  plan-3  O2   0.020
 NQY  plan-3  H11  0.020
 NQY  plan-4  N1   0.020
 NQY  plan-4  C3   0.020
 NQY  plan-4  C1   0.020
 NQY  plan-4  C2   0.020
 NQY  plan-4  C22  0.020
 NQY  plan-4  O1   0.020

