# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:17:31 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=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
 PQN  PQN  2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione  ligand  79  33  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PQN
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
 PQN  C1    C  CR6   0   0.362   0.7897  -1.1747  -7.1354
 PQN  O1    O  O     0  -0.376   1.1548  -2.1195  -7.8054
 PQN  C2    C  CR6   0  -0.078  -0.6428  -1.0112  -6.7695
 PQN  C2M   C  CH3   0  -0.750  -1.5864  -2.0829  -7.2238
 PQN  C3    C  CR6   0  -0.022  -1.0560   0.0590  -6.0608
 PQN  C4    C  CR6   0   0.374  -0.1025   1.1128  -5.6297
 PQN  O4    O  O     0  -0.370  -0.4939   2.1030  -5.0467
 PQN  C5    C  CR66  0  -0.019   1.3367   0.9380  -5.9317
 PQN  C6    C  CR16  0  -0.271   2.2578   1.8829  -5.4934
 PQN  C7    C  CR16  0  -0.235   3.6043   1.7203  -5.7792
 PQN  C8    C  CR16  0  -0.235   4.0346   0.6169  -6.5061
 PQN  C9    C  CR16  0  -0.270   3.1194  -0.3255  -6.9483
 PQN  C10   C  CR66  0  -0.026   1.7678  -0.1682  -6.6611
 PQN  C11   C  CH2   0  -0.571  -2.4810   0.2305  -5.6130
 PQN  C12   C  C1    0  -0.267  -2.6414  -0.3300  -4.2260
 PQN  C13   C  C     0   0.130  -3.0273   0.3392  -3.1383
 PQN  C14   C  CH3   0  -0.754  -3.3978   1.7996  -3.1528
 PQN  C15   C  CH2   0  -0.498  -3.0730  -0.3457  -1.7999
 PQN  C16   C  CH2   0  -0.418  -1.9156   0.0887  -0.8975
 PQN  C17   C  CH2   0  -0.401  -1.9832  -0.5363   0.4918
 PQN  C18   C  CH1   0  -0.224  -0.8423  -0.1265   1.4277
 PQN  C19   C  CH3   0  -0.667   0.5072  -0.6291   0.9194
 PQN  C20   C  CH2   0  -0.395  -1.1263  -0.6062   2.8541
 PQN  C21   C  CH2   0  -0.432  -0.1376  -0.1054   3.9016
 PQN  C22   C  CH2   0  -0.396  -0.4970  -0.5536   5.3143
 PQN  C23   C  CH1   0  -0.223   0.3889   0.0244   6.4216
 PQN  C24   C  CH3   0  -0.670   1.8562  -0.3445   6.2168
 PQN  C25   C  CH2   0  -0.397  -0.1216  -0.4373   7.7889
 PQN  C26   C  CH2   0  -0.429   0.5345   0.2384   8.9879
 PQN  C27   C  CH2   0  -0.394  -0.0718  -0.2156  10.3109
 PQN  C28   C  CH1   0  -0.229   0.4858   0.4846  11.5514
 PQN  C29   C  CH3   0  -0.652  -0.3235   0.1011  12.7867
 PQN  C30   C  CH3   0  -0.657   1.9649   0.1831  11.7740
 PQN  H2M1  H  HCH3  0   0.269  -1.0771  -2.8485  -7.8010
 PQN  H2M2  H  HCH3  0   0.262  -2.0666  -2.5706  -6.3750
 PQN  H2M3  H  HCH3  0   0.263  -2.3792  -1.6672  -7.8466
 PQN  H6    H  HCR6  0   0.271   1.9248   2.7439  -4.9301
 PQN  H7    H  HCR6  0   0.275   4.3200   2.4551  -5.4356
 PQN  H8    H  HCR6  0   0.275   5.0856   0.4917  -6.7293
 PQN  H9    H  HCR6  0   0.272   3.4571  -1.1833  -7.5136
 PQN  H111  H  HCH2  0   0.269  -3.1485  -0.2891  -6.3034
 PQN  H112  H  HCH2  0   0.273  -2.7588   1.2832  -5.6446
 PQN  H12   H  H     0   0.233  -2.3972  -1.3844  -4.1215
 PQN  H141  H  HCH3  0   0.241  -3.6971   2.1412  -2.1626
 PQN  H142  H  HCH3  0   0.251  -2.5667   2.4234  -3.4802
 PQN  H143  H  HCH3  0   0.244  -4.2322   1.9966  -3.8283
 PQN  H151  H  HCH2  0   0.228  -3.0363  -1.4308  -1.9294
 PQN  H152  H  HCH2  0   0.224  -4.0231  -0.1183  -1.3040
 PQN  H161  H  HCH2  0   0.217  -1.9086   1.1793  -0.7969
 PQN  H162  H  HCH2  0   0.220  -0.9796  -0.1792  -1.3937
 PQN  H171  H  HCH2  0   0.204  -2.0018  -1.6291   0.4023
 PQN  H172  H  HCH2  0   0.214  -2.9365  -0.2537   0.9517
 PQN  H18   H  HCH1  0   0.202  -0.8105   0.9713   1.4496
 PQN  H191  H  HCH3  0   0.210   0.5261  -1.7217   0.8844
 PQN  H192  H  HCH3  0   0.228   0.7259  -0.2620  -0.0833
 PQN  H193  H  HCH3  0   0.229   1.3291  -0.3066   1.5593
 PQN  H201  H  HCH2  0   0.202  -1.1489  -1.7029   2.8690
 PQN  H202  H  HCH2  0   0.211  -2.1330  -0.2804   3.1386
 PQN  H211  H  HCH2  0   0.204  -0.0990   0.9898   3.8649
 PQN  H212  H  HCH2  0   0.218   0.8677  -0.4528   3.6544
 PQN  H221  H  HCH2  0   0.201  -0.4597  -1.6489   5.3665
 PQN  H222  H  HCH2  0   0.211  -1.5370  -0.2770   5.5196
 PQN  H23   H  HCH1  0   0.203   0.3017   1.1188   6.3826
 PQN  H241  H  HCH3  0   0.210   1.9811  -1.4308   6.2073
 PQN  H242  H  HCH3  0   0.230   2.2463   0.0411   5.2746
 PQN  H243  H  HCH3  0   0.229   2.4904   0.0531   7.0096
 PQN  H251  H  HCH2  0   0.202   0.0073  -1.5239   7.8689
 PQN  H252  H  HCH2  0   0.211  -1.2022  -0.2605   7.8392
 PQN  H261  H  HCH2  0   0.205   0.4261   1.3253   8.8947
 PQN  H262  H  HCH2  0   0.216   1.6095   0.0402   8.9858
 PQN  H271  H  HCH2  0   0.202   0.0617  -1.2991  10.4193
 PQN  H272  H  HCH2  0   0.211  -1.1546  -0.0502  10.2731
 PQN  H28   H  HCH1  0   0.207   0.3773   1.5659  11.3995
 PQN  H291  H  HCH3  0   0.222   0.0441   0.6113  13.6791
 PQN  H292  H  HCH3  0   0.222  -1.3782   0.3560  12.6679
 PQN  H293  H  HCH3  0   0.211  -0.2627  -0.9741  12.9736
 PQN  H301  H  HCH3  0   0.210   2.1232  -0.8885  11.9199
 PQN  H302  H  HCH3  0   0.226   2.5848   0.4989  10.9344
 PQN  H303  H  HCH3  0   0.224   2.3379   0.6946  12.6633

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
 PQN  C1   O1    double    1.214  0.020  1.214
 PQN  C1   C2    single    1.488  0.020  1.488
 PQN  C1   C10   single    1.481  0.020  1.481
 PQN  C2   C2M   single    1.498  0.020  1.498
 PQN  C2   C3    double    1.348  0.020  1.348
 PQN  C2M  H2M1  single    0.970  0.020  1.090
 PQN  C2M  H2M2  single    0.970  0.020  1.090
 PQN  C2M  H2M3  single    0.970  0.020  1.090
 PQN  C3   C4    single    1.485  0.020  1.485
 PQN  C3   C11   single    1.504  0.020  1.504
 PQN  C4   O4    double    1.214  0.020  1.214
 PQN  C4   C5    single    1.481  0.020  1.481
 PQN  C5   C6    aromatic  1.390  0.020  1.390
 PQN  C5   C10   aromatic  1.393  0.020  1.393
 PQN  C6   C7    aromatic  1.386  0.020  1.386
 PQN  C6   H6    single    0.930  0.020  1.080
 PQN  C7   C8    aromatic  1.390  0.020  1.390
 PQN  C7   H7    single    0.930  0.020  1.080
 PQN  C8   C9    aromatic  1.386  0.020  1.386
 PQN  C8   H8    single    0.930  0.020  1.080
 PQN  C9   C10   aromatic  1.391  0.020  1.391
 PQN  C9   H9    single    0.930  0.020  1.080
 PQN  C11  C12   single    1.505  0.020  1.505
 PQN  C11  H111  single    0.970  0.020  1.090
 PQN  C11  H112  single    0.970  0.020  1.090
 PQN  C12  C13   double    1.334  0.020  1.334
 PQN  C12  H12   single    0.930  0.020  1.080
 PQN  C13  C14   single    1.507  0.020  1.507
 PQN  C13  C15   single    1.504  0.020  1.504
 PQN  C14  H141  single    0.970  0.020  1.090
 PQN  C14  H142  single    0.970  0.020  1.090
 PQN  C14  H143  single    0.970  0.020  1.090
 PQN  C15  C16   single    1.531  0.020  1.531
 PQN  C15  H151  single    0.970  0.020  1.090
 PQN  C15  H152  single    0.970  0.020  1.090
 PQN  C16  C17   single    1.525  0.020  1.525
 PQN  C16  H161  single    0.970  0.020  1.090
 PQN  C16  H162  single    0.970  0.020  1.090
 PQN  C17  C18   single    1.532  0.020  1.532
 PQN  C17  H171  single    0.970  0.020  1.090
 PQN  C17  H172  single    0.970  0.020  1.090
 PQN  C18  C19   single    1.527  0.020  1.527
 PQN  C18  C20   single    1.531  0.020  1.531
 PQN  C18  H18   single    0.970  0.020  1.090
 PQN  C19  H191  single    0.970  0.020  1.090
 PQN  C19  H192  single    0.970  0.020  1.090
 PQN  C19  H193  single    0.970  0.020  1.090
 PQN  C20  C21   single    1.525  0.020  1.525
 PQN  C20  H201  single    0.970  0.020  1.090
 PQN  C20  H202  single    0.970  0.020  1.090
 PQN  C21  C22   single    1.525  0.020  1.525
 PQN  C21  H211  single    0.970  0.020  1.090
 PQN  C21  H212  single    0.970  0.020  1.090
 PQN  C22  C23   single    1.531  0.020  1.531
 PQN  C22  H221  single    0.970  0.020  1.090
 PQN  C22  H222  single    0.970  0.020  1.090
 PQN  C23  C24   single    1.527  0.020  1.527
 PQN  C23  C25   single    1.531  0.020  1.531
 PQN  C23  H23   single    0.970  0.020  1.090
 PQN  C24  H241  single    0.970  0.020  1.090
 PQN  C24  H242  single    0.970  0.020  1.090
 PQN  C24  H243  single    0.970  0.020  1.090
 PQN  C25  C26   single    1.525  0.020  1.525
 PQN  C25  H251  single    0.970  0.020  1.090
 PQN  C25  H252  single    0.970  0.020  1.090
 PQN  C26  C27   single    1.524  0.020  1.524
 PQN  C26  H261  single    0.970  0.020  1.090
 PQN  C26  H262  single    0.970  0.020  1.090
 PQN  C27  C28   single    1.530  0.020  1.530
 PQN  C27  H271  single    0.970  0.020  1.090
 PQN  C27  H272  single    0.970  0.020  1.090
 PQN  C28  C29   single    1.526  0.020  1.526
 PQN  C28  C30   single    1.526  0.020  1.526
 PQN  C28  H28   single    0.970  0.020  1.090
 PQN  C29  H291  single    0.970  0.020  1.090
 PQN  C29  H292  single    0.970  0.020  1.090
 PQN  C29  H293  single    0.970  0.020  1.090
 PQN  C30  H301  single    0.970  0.020  1.090
 PQN  C30  H302  single    0.970  0.020  1.090
 PQN  C30  H303  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
 PQN  C10   C1   C2    118.84  3.000
 PQN  C10   C1   O1    120.44  3.000
 PQN  C2    C1   O1    120.72  3.000
 PQN  C3    C2   C2M   122.28  3.000
 PQN  C3    C2   C1    120.77  3.000
 PQN  C2M   C2   C1    116.95  3.000
 PQN  H2M3  C2M  H2M2  107.15  3.000
 PQN  H2M3  C2M  H2M1  107.83  3.000
 PQN  H2M2  C2M  H2M1  107.76  3.000
 PQN  H2M3  C2M  C2    110.99  3.000
 PQN  H2M2  C2M  C2    111.18  3.000
 PQN  H2M1  C2M  C2    111.72  3.000
 PQN  C11   C3   C4    116.18  3.000
 PQN  C11   C3   C2    122.51  3.000
 PQN  C4    C3   C2    121.26  3.000
 PQN  C5    C4   O4    120.50  3.000
 PQN  C5    C4   C3    118.75  3.000
 PQN  O4    C4   C3    120.74  3.000
 PQN  C10   C5   C6    119.97  3.000
 PQN  C10   C5   C4    120.07  3.000
 PQN  C6    C5   C4    119.96  3.000
 PQN  H6    C6   C7    120.00  3.000
 PQN  H6    C6   C5    120.07  3.000
 PQN  C7    C6   C5    119.92  3.000
 PQN  H7    C7   C8    120.04  3.000
 PQN  H7    C7   C6    119.84  3.000
 PQN  C8    C7   C6    120.12  3.000
 PQN  H8    C8   C9    119.80  3.000
 PQN  H8    C8   C7    120.05  3.000
 PQN  C9    C8   C7    120.15  3.000
 PQN  H9    C9   C10   120.08  3.000
 PQN  H9    C9   C8    119.99  3.000
 PQN  C10   C9   C8    119.93  3.000
 PQN  C9    C10  C5    119.91  3.000
 PQN  C9    C10  C1    119.91  3.000
 PQN  C5    C10  C1    120.18  3.000
 PQN  H112  C11  H111  106.60  3.000
 PQN  H112  C11  C12   111.08  3.000
 PQN  H111  C11  C12   109.90  3.000
 PQN  H112  C11  C3    110.08  3.000
 PQN  H111  C11  C3    109.68  3.000
 PQN  C12   C11  C3    109.46  3.000
 PQN  H12   C12  C13   118.23  3.000
 PQN  H12   C12  C11   115.20  3.000
 PQN  C13   C12  C11   126.56  3.000
 PQN  C15   C13  C14   116.26  3.000
 PQN  C15   C13  C12   120.39  3.000
 PQN  C14   C13  C12   123.33  3.000
 PQN  H143  C14  H142  107.09  3.000
 PQN  H143  C14  H141  107.21  3.000
 PQN  H142  C14  H141  107.65  3.000
 PQN  H143  C14  C13   111.65  3.000
 PQN  H142  C14  C13   111.73  3.000
 PQN  H141  C14  C13   111.27  3.000
 PQN  H152  C15  H151  106.78  3.000
 PQN  H152  C15  C16   109.27  3.000
 PQN  H151  C15  C16   109.03  3.000
 PQN  H152  C15  C13   109.55  3.000
 PQN  H151  C15  C13   110.21  3.000
 PQN  C16   C15  C13   111.86  3.000
 PQN  H162  C16  H161  106.28  3.000
 PQN  H162  C16  C17   110.56  3.000
 PQN  H161  C16  C17   108.95  3.000
 PQN  H162  C16  C15   108.08  3.000
 PQN  H161  C16  C15   109.97  3.000
 PQN  C17   C16  C15   112.79  3.000
 PQN  H172  C17  H171  106.05  3.000
 PQN  H172  C17  C18   108.82  3.000
 PQN  H171  C17  C18   109.21  3.000
 PQN  H172  C17  C16   108.38  3.000
 PQN  H171  C17  C16   109.57  3.000
 PQN  C18   C17  C16   114.46  3.000
 PQN  H18   C18  C20   107.45  3.000
 PQN  H18   C18  C19   108.05  3.000
 PQN  C20   C18  C19   111.77  3.000
 PQN  H18   C18  C17   107.52  3.000
 PQN  C20   C18  C17   110.32  3.000
 PQN  C19   C18  C17   111.52  3.000
 PQN  H193  C19  H192  106.80  3.000
 PQN  H193  C19  H191  107.54  3.000
 PQN  H192  C19  H191  107.68  3.000
 PQN  H193  C19  C18   111.93  3.000
 PQN  H192  C19  C18   111.88  3.000
 PQN  H191  C19  C18   110.78  3.000
 PQN  H202  C20  H201  105.95  3.000
 PQN  H202  C20  C21   108.64  3.000
 PQN  H201  C20  C21   109.41  3.000
 PQN  H202  C20  C18   108.61  3.000
 PQN  H201  C20  C18   109.25  3.000
 PQN  C21   C20  C18   114.62  3.000
 PQN  H212  C21  H211  106.13  3.000
 PQN  H212  C21  C22   109.46  3.000
 PQN  H211  C21  C22   109.44  3.000
 PQN  H212  C21  C20   109.69  3.000
 PQN  H211  C21  C20   109.14  3.000
 PQN  C22   C21  C20   112.77  3.000
 PQN  H222  C22  H221  105.98  3.000
 PQN  H222  C22  C23   108.56  3.000
 PQN  H221  C22  C23   108.83  3.000
 PQN  H222  C22  C21   108.85  3.000
 PQN  H221  C22  C21   109.23  3.000
 PQN  C23   C22  C21   115.00  3.000
 PQN  H23   C23  C25   107.80  3.000
 PQN  H23   C23  C24   108.20  3.000
 PQN  C25   C23  C24   111.56  3.000
 PQN  H23   C23  C22   107.72  3.000
 PQN  C25   C23  C22   109.82  3.000
 PQN  C24   C23  C22   111.58  3.000
 PQN  H243  C24  H242  106.94  3.000
 PQN  H243  C24  H241  107.58  3.000
 PQN  H242  C24  H241  107.63  3.000
 PQN  H243  C24  C23   111.92  3.000
 PQN  H242  C24  C23   111.98  3.000
 PQN  H241  C24  C23   110.55  3.000
 PQN  H252  C25  H251  105.80  3.000
 PQN  H252  C25  C26   108.46  3.000
 PQN  H251  C25  C26   109.33  3.000
 PQN  H252  C25  C23   108.73  3.000
 PQN  H251  C25  C23   108.95  3.000
 PQN  C26   C25  C23   115.17  3.000
 PQN  H262  C26  H261  106.08  3.000
 PQN  H262  C26  C27   109.80  3.000
 PQN  H261  C26  C27   109.24  3.000
 PQN  H262  C26  C25   109.96  3.000
 PQN  H261  C26  C25   109.27  3.000
 PQN  C27   C26  C25   112.30  3.000
 PQN  H272  C27  H271  105.82  3.000
 PQN  H272  C27  C28   108.61  3.000
 PQN  H271  C27  C28   109.12  3.000
 PQN  H272  C27  C26   108.55  3.000
 PQN  H271  C27  C26   109.35  3.000
 PQN  C28   C27  C26   115.00  3.000
 PQN  H28   C28  C30   108.10  3.000
 PQN  H28   C28  C29   107.89  3.000
 PQN  C30   C28  C29   110.27  3.000
 PQN  H28   C28  C27   107.62  3.000
 PQN  C30   C28  C27   112.41  3.000
 PQN  C29   C28  C27   110.38  3.000
 PQN  H293  C29  H292  107.58  3.000
 PQN  H293  C29  H291  107.53  3.000
 PQN  H292  C29  H291  107.77  3.000
 PQN  H293  C29  C28   110.87  3.000
 PQN  H292  C29  C28   111.46  3.000
 PQN  H291  C29  C28   111.46  3.000
 PQN  H303  C30  H302  107.29  3.000
 PQN  H303  C30  H301  107.53  3.000
 PQN  H302  C30  H301  107.72  3.000
 PQN  H303  C30  C28   110.95  3.000
 PQN  H302  C30  C28   112.43  3.000
 PQN  H301  C30  C28   110.71  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
 PQN  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 PQN  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 PQN  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 PQN  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 PQN  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 PQN  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 PQN  CONST_07  H9    C9   C10  C1      0.00   0.0  0
 PQN  CONST_08  H6    C6   C5   C4      0.00   0.0  0
 PQN  CONST_09  H7    C7   C6   C5    180.00   0.0  0
 PQN  CONST_10  H8    C8   C7   C6    180.00   0.0  0
 PQN  Var_01    C12   C11  C3   C2     93.06  30.0  3
 PQN  Var_02    H2M1  C2M  C2   C1     -1.46  30.0  3
 PQN  Var_03    C13   C12  C11  C3    119.74  30.0  3
 PQN  Var_04    C14   C13  C12  C11     1.35   0.0  2
 PQN  Var_05    C16   C15  C13  C12   105.65  30.0  3
 PQN  Var_06    C17   C16  C15  C13   176.93  30.0  3
 PQN  Var_07    C18   C17  C16  C15  -179.97  30.0  3
 PQN  Var_08    C22   C21  C20  C18   177.29  30.0  3
 PQN  Var_09    C23   C22  C21  C20  -174.72  30.0  3
 PQN  Var_10    C27   C26  C25  C23   177.02  30.0  3
 PQN  Var_11    C28   C27  C26  C25  -176.61  30.0  3
 PQN  Var_12    C29   C28  C27  C26   171.97  30.0  3
 PQN  Var_13    H141  C14  C13  C12   179.12  30.0  3
 PQN  Var_14    H291  C29  C28  C27  -178.56  30.0  3
 PQN  Var_15    H301  C30  C28  C27   -60.75  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
 PQN  chir_01  C18  C17  C19  C20  positiv
 PQN  chir_02  C23  C22  C24  C25  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
 PQN  plan-1  C1   0.020
 PQN  plan-1  O1   0.020
 PQN  plan-1  C2   0.020
 PQN  plan-1  C2M  0.020
 PQN  plan-1  C3   0.020
 PQN  plan-1  C4   0.020
 PQN  plan-1  O4   0.020
 PQN  plan-1  C5   0.020
 PQN  plan-1  C6   0.020
 PQN  plan-1  C7   0.020
 PQN  plan-1  C8   0.020
 PQN  plan-1  C9   0.020
 PQN  plan-1  C10  0.020
 PQN  plan-1  C11  0.020
 PQN  plan-1  H6   0.020
 PQN  plan-1  H7   0.020
 PQN  plan-1  H8   0.020
 PQN  plan-1  H9   0.020
 PQN  plan-2  C11  0.020
 PQN  plan-2  C12  0.020
 PQN  plan-2  C13  0.020
 PQN  plan-2  C14  0.020
 PQN  plan-2  C15  0.020
 PQN  plan-2  H12  0.020

