# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:08:32 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1N[S](C)(=O)=O)c2cc3COCc3c(OCCN4CCC(CC4)C(C)(C)O)c2
#
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
 NQ2  NQ2  ~{N}-[2-methoxy-5-[7-[2-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]methanesulfonamide  ligand  70  35  .  2021-08-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NQ2
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
 NQ2  N1   N  NC1   0  -0.811   5.3422   1.4645  -1.1451
 NQ2  C4   C  CR16  0  -0.189   3.6238  -0.1601  -0.5970
 NQ2  C5   C  CR6   0   0.127   4.8062   0.4771  -0.2911
 NQ2  C6   C  CH3   0  -0.794   4.9543   3.6397   0.5049
 NQ2  C7   C  CR6   0   0.111   1.8290  -1.8141  -0.0181
 NQ2  C8   C  CR16  0  -0.419   1.6781  -3.1708   0.2586
 NQ2  C10  C  CH2   0  -0.163   0.0164  -5.1843   0.1594
 NQ2  C13  C  CR6   0   0.384  -0.4487  -1.6978  -0.8528
 NQ2  C15  C  CH2   0  -0.298  -2.8242   0.7314  -2.1613
 NQ2  C17  C  CH2   0  -0.427  -4.7702   1.4287   0.9788
 NQ2  C20  C  CH2   0  -0.271  -5.1771   0.5023  -1.7075
 NQ2  C21  C  CT    0   0.216  -7.2425   1.0288   1.5778
 NQ2  C22  C  CH3   0  -0.674  -7.1435   2.0924   2.6666
 NQ2  C24  C  CR16  0  -0.466   0.7687  -1.0842  -0.5711
 NQ2  O2   O  OS    0  -0.662   5.4389   3.7672  -2.0820
 NQ2  S    S  S     0   1.317   4.6709   2.9900  -1.1251
 NQ2  O1   O  OS    0  -0.653   3.2386   2.8269  -1.3047
 NQ2  C1   C  CR6   0   0.527   5.4674   0.1002   0.8930
 NQ2  O    O  O2    0  -0.470   6.6109   0.7213   1.1656
 NQ2  C    C  CH3   0  -0.417   7.3073   0.3618   2.3534
 NQ2  C3   C  CR6   0  -0.025   3.1029  -1.1291   0.2650
 NQ2  C2   C  CR16  0  -0.097   3.8456  -1.4127   1.4016
 NQ2  N    N  N     0  -0.450   4.9992  -0.8222   1.6998
 NQ2  C12  C  CR56  0  -0.086  -0.5848  -3.0529  -0.5683
 NQ2  C11  C  CH2   0  -0.164  -1.7607  -3.9515  -0.7652
 NQ2  O3   O  O     0  -0.514  -1.3197  -5.2238  -0.3152
 NQ2  C9   C  CR56  0   0.048   0.4586  -3.7656  -0.0242
 NQ2  O4   O  O2    0  -0.457  -1.5235  -1.0886  -1.3737
 NQ2  C14  C  CH2   0  -0.204  -1.4579   0.2948  -1.6802
 NQ2  N2   N  NT    0  -0.405  -3.8463   0.6057  -1.1446
 NQ2  C19  C  CH2   0  -0.455  -6.2066   0.2060  -0.6269
 NQ2  C18  C  CH1   0  -0.226  -6.1998   1.2804   0.4615
 NQ2  C23  C  CH3   0  -0.681  -8.6590   1.0602   0.9987
 NQ2  C16  C  CH2   0  -0.284  -3.7898   1.6673  -0.1598
 NQ2  H1   H  HNC1  0   0.420   6.3562   1.4989  -1.1855
 NQ2  H2   H  HCR6  0   0.278   3.1208   0.0843  -1.5232
 NQ2  H3   H  HCH3  0   0.311   4.5251   4.6395   0.5397
 NQ2  H4   H  HCH3  0   0.290   4.4628   3.0066   1.2404
 NQ2  H5   H  HCH3  0   0.296   6.0238   3.6858   0.6927
 NQ2  H6   H  HCR6  0   0.251   2.5007  -3.7490   0.6604
 NQ2  H7   H  HCH2  0   0.233   0.0570  -5.4894   1.2115
 NQ2  H8   H  HCH2  0   0.234   0.6417  -5.8836  -0.4070
 NQ2  H9   H  HCH2  0   0.208  -2.7313   1.7612  -2.5451
 NQ2  H10  H  HCH2  0   0.241  -3.1032   0.1129  -3.0182
 NQ2  H11  H  HCH2  0   0.234  -4.6887   2.2664   1.6739
 NQ2  H12  H  HCH2  0   0.215  -4.4753   0.5269   1.5220
 NQ2  H13  H  HCH2  0   0.182  -5.4702   1.4248  -2.2413
 NQ2  H14  H  HCH2  0   0.233  -5.1856  -0.3037  -2.4451
 NQ2  H15  H  HCH3  0   0.233  -7.9744   2.0003   3.3678
 NQ2  H16  H  HCH3  0   0.236  -6.2180   2.0147   3.2377
 NQ2  H17  H  HCH3  0   0.225  -7.1846   3.0913   2.2305
 NQ2  H18  H  HCR6  0   0.272   0.9050  -0.0264  -0.7542
 NQ2  H19  H  HCH3  0   0.235   6.7005   0.5366   3.2419
 NQ2  H20  H  HCH3  0   0.235   7.6153  -0.6838   2.3357
 NQ2  H21  H  HCH3  0   0.252   8.1871   0.9982   2.3842
 NQ2  H22  H  HCR6  0   0.268   3.4876  -2.1406   2.1214
 NQ2  H23  H  HCH2  0   0.230  -2.6338  -3.6234  -0.1880
 NQ2  H24  H  HCH2  0   0.230  -2.0700  -4.0082  -1.8153
 NQ2  H25  H  HCH2  0   0.237  -0.7173   0.4786  -2.4664
 NQ2  H26  H  HCH2  0   0.228  -1.1482   0.8669  -0.7997
 NQ2  H28  H  HCH2  0   0.238  -7.1863   0.1229  -1.1018
 NQ2  H29  H  HCH2  0   0.211  -5.9700  -0.7731  -0.1965
 NQ2  H30  H  HCH1  0   0.208  -6.4813   2.2315  -0.0106
 NQ2  H31  H  HOH1  0   0.442  -7.1901  -0.9238   1.6016
 NQ2  H32  H  HCH3  0   0.225  -8.8698   2.0256   0.5360
 NQ2  H33  H  HCH3  0   0.231  -8.8186   0.2914   0.2405
 NQ2  H34  H  HCH3  0   0.233  -9.3964   0.9018   1.7877
 NQ2  H35  H  HCH2  0   0.182  -4.0028   2.6498  -0.6206
 NQ2  H36  H  HCH2  0   0.234  -2.7799   1.7306   0.2520
 NQ2  O5   O  OH1   0  -0.681  -7.0079  -0.2147   2.2265

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
 NQ2  O5   C21  single    1.422  0.020  1.422
 NQ2  O1   S    double    1.453  0.020  1.453
 NQ2  C21  C23  single    1.531  0.020  1.531
 NQ2  C21  C22  single    1.525  0.020  1.525
 NQ2  C21  C18  single    1.548  0.020  1.548
 NQ2  O2   S    double    1.452  0.020  1.452
 NQ2  S    N1   single    1.667  0.020  1.667
 NQ2  S    C6   single    1.777  0.020  1.777
 NQ2  N1   C5   single    1.411  0.020  1.411
 NQ2  C18  C17  single    1.528  0.020  1.528
 NQ2  C18  C19  single    1.529  0.020  1.529
 NQ2  C17  C16  single    1.521  0.020  1.521
 NQ2  C16  N2   single    1.449  0.020  1.449
 NQ2  O    C    single    1.423  0.020  1.423
 NQ2  O    C1   single    1.330  0.020  1.330
 NQ2  C5   C4   aromatic  1.378  0.020  1.378
 NQ2  C5   C1   aromatic  1.408  0.020  1.408
 NQ2  C19  C20  single    1.522  0.020  1.522
 NQ2  C4   C3   aromatic  1.398  0.020  1.398
 NQ2  C1   N    aromatic  1.312  0.020  1.312
 NQ2  C20  N2   single    1.449  0.020  1.449
 NQ2  N2   C15  single    1.447  0.020  1.447
 NQ2  C3   C2   aromatic  1.387  0.020  1.387
 NQ2  C3   C7   single    1.474  0.020  1.474
 NQ2  N    C2   aromatic  1.330  0.020  1.330
 NQ2  C14  C15  single    1.513  0.020  1.513
 NQ2  C14  O4   single    1.418  0.020  1.418
 NQ2  C24  C7   aromatic  1.401  0.020  1.401
 NQ2  C24  C13  aromatic  1.392  0.020  1.392
 NQ2  C7   C8   aromatic  1.393  0.020  1.393
 NQ2  O4   C13  single    1.341  0.020  1.341
 NQ2  C13  C12  aromatic  1.391  0.020  1.391
 NQ2  C8   C9   aromatic  1.386  0.020  1.386
 NQ2  C12  C9   aromatic  1.376  0.020  1.376
 NQ2  C12  C11  single    1.493  0.020  1.493
 NQ2  C9   C10  single    1.497  0.020  1.497
 NQ2  C11  O3   single    1.420  0.020  1.420
 NQ2  C10  O3   single    1.419  0.020  1.419
 NQ2  N1   H1   single    0.890  0.020  1.040
 NQ2  C4   H2   single    0.930  0.020  1.080
 NQ2  C6   H3   single    0.970  0.020  1.090
 NQ2  C6   H4   single    0.970  0.020  1.090
 NQ2  C6   H5   single    0.970  0.020  1.090
 NQ2  C8   H6   single    0.930  0.020  1.080
 NQ2  C10  H7   single    0.970  0.020  1.090
 NQ2  C10  H8   single    0.970  0.020  1.090
 NQ2  C15  H9   single    0.970  0.020  1.090
 NQ2  C15  H10  single    0.970  0.020  1.090
 NQ2  C17  H11  single    0.970  0.020  1.090
 NQ2  C17  H12  single    0.970  0.020  1.090
 NQ2  C20  H13  single    0.970  0.020  1.090
 NQ2  C20  H14  single    0.970  0.020  1.090
 NQ2  C22  H15  single    0.970  0.020  1.090
 NQ2  C22  H16  single    0.970  0.020  1.090
 NQ2  C22  H17  single    0.970  0.020  1.090
 NQ2  C24  H18  single    0.930  0.020  1.080
 NQ2  C    H19  single    0.970  0.020  1.090
 NQ2  C    H20  single    0.970  0.020  1.090
 NQ2  C    H21  single    0.970  0.020  1.090
 NQ2  C2   H22  single    0.930  0.020  1.080
 NQ2  C11  H23  single    0.970  0.020  1.090
 NQ2  C11  H24  single    0.970  0.020  1.090
 NQ2  C14  H25  single    0.970  0.020  1.090
 NQ2  C14  H26  single    0.970  0.020  1.090
 NQ2  C19  H28  single    0.970  0.020  1.090
 NQ2  C19  H29  single    0.970  0.020  1.090
 NQ2  C18  H30  single    0.970  0.020  1.090
 NQ2  O5   H31  single    0.850  0.020  0.980
 NQ2  C23  H32  single    0.970  0.020  1.090
 NQ2  C23  H33  single    0.970  0.020  1.090
 NQ2  C23  H34  single    0.970  0.020  1.090
 NQ2  C16  H35  single    0.970  0.020  1.090
 NQ2  C16  H36  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
 NQ2  H1   N1   S    111.82  3.000
 NQ2  H1   N1   C5   115.29  3.000
 NQ2  S    N1   C5   118.69  3.000
 NQ2  H2   C4   C3   120.75  3.000
 NQ2  H2   C4   C5   118.99  3.000
 NQ2  C3   C4   C5   120.24  3.000
 NQ2  C1   C5   C4   117.79  3.000
 NQ2  C1   C5   N1   121.19  3.000
 NQ2  C4   C5   N1   121.01  3.000
 NQ2  H5   C6   H4   110.64  3.000
 NQ2  H5   C6   H3   110.09  3.000
 NQ2  H4   C6   H3   109.56  3.000
 NQ2  H5   C6   S    109.32  3.000
 NQ2  H4   C6   S    109.59  3.000
 NQ2  H3   C6   S    107.58  3.000
 NQ2  C3   C7   C24  119.20  3.000
 NQ2  C24  C7   C8   120.25  3.000
 NQ2  C3   C7   C8   120.55  3.000
 NQ2  H6   C8   C9   121.00  3.000
 NQ2  H6   C8   C7   120.77  3.000
 NQ2  C9   C8   C7   118.22  3.000
 NQ2  H8   C10  H7   107.30  3.000
 NQ2  H8   C10  C9   111.89  3.000
 NQ2  H7   C10  C9   111.75  3.000
 NQ2  H8   C10  O3   110.29  3.000
 NQ2  H7   C10  O3   110.37  3.000
 NQ2  C9   C10  O3   105.28  3.000
 NQ2  O4   C13  C12  116.33  3.000
 NQ2  C12  C13  C24  118.26  3.000
 NQ2  O4   C13  C24  125.41  3.000
 NQ2  H10  C15  H9   106.08  3.000
 NQ2  H10  C15  N2   108.74  3.000
 NQ2  H9   C15  N2   112.65  3.000
 NQ2  H10  C15  C14  108.45  3.000
 NQ2  H9   C15  C14  107.71  3.000
 NQ2  N2   C15  C14  112.92  3.000
 NQ2  H12  C17  H11  107.24  3.000
 NQ2  H12  C17  C16  109.11  3.000
 NQ2  H11  C17  C16  107.94  3.000
 NQ2  H12  C17  C18  109.91  3.000
 NQ2  H11  C17  C18  111.10  3.000
 NQ2  C16  C17  C18  111.40  3.000
 NQ2  H14  C20  H13  106.71  3.000
 NQ2  H14  C20  C19  109.29  3.000
 NQ2  H13  C20  C19  109.03  3.000
 NQ2  H14  C20  N2   108.79  3.000
 NQ2  H13  C20  N2   111.82  3.000
 NQ2  C19  C20  N2   111.07  3.000
 NQ2  C23  C21  O5   110.07  3.000
 NQ2  C23  C21  C18  110.32  3.000
 NQ2  O5   C21  C18  111.10  3.000
 NQ2  C18  C21  C22  110.96  3.000
 NQ2  C23  C21  C22  108.41  3.000
 NQ2  O5   C21  C22  105.86  3.000
 NQ2  H17  C22  H16  107.86  3.000
 NQ2  H17  C22  H15  107.79  3.000
 NQ2  H16  C22  H15  107.69  3.000
 NQ2  H17  C22  C21  110.53  3.000
 NQ2  H16  C22  C21  112.29  3.000
 NQ2  H15  C22  C21  110.51  3.000
 NQ2  H18  C24  C13  120.45  3.000
 NQ2  H18  C24  C7   118.73  3.000
 NQ2  C13  C24  C7   120.81  3.000
 NQ2  O1   S    O2   120.00  3.000
 NQ2  O2   S    C6   108.92  3.000
 NQ2  O1   S    C6   108.16  3.000
 NQ2  C6   S    N1   106.34  3.000
 NQ2  O2   S    N1   105.60  3.000
 NQ2  O1   S    N1   107.03  3.000
 NQ2  N    C1   O    120.62  3.000
 NQ2  N    C1   C5   122.55  3.000
 NQ2  O    C1   C5   116.83  3.000
 NQ2  C    O    C1   118.29  3.000
 NQ2  H21  C    H20  109.48  3.000
 NQ2  H21  C    H19  109.50  3.000
 NQ2  H20  C    H19  108.92  3.000
 NQ2  H21  C    O    105.79  3.000
 NQ2  H20  C    O    111.53  3.000
 NQ2  H19  C    O    111.56  3.000
 NQ2  C2   C3   C7   121.68  3.000
 NQ2  C7   C3   C4   121.73  3.000
 NQ2  C2   C3   C4   116.59  3.000
 NQ2  H22  C2   N    115.82  3.000
 NQ2  H22  C2   C3   120.29  3.000
 NQ2  N    C2   C3   123.88  3.000
 NQ2  C2   N    C1   118.94  3.000
 NQ2  C9   C12  C11  109.74  3.000
 NQ2  C11  C12  C13  129.51  3.000
 NQ2  C9   C12  C13  120.75  3.000
 NQ2  H24  C11  H23  107.16  3.000
 NQ2  H24  C11  O3   110.17  3.000
 NQ2  H23  C11  O3   110.40  3.000
 NQ2  H24  C11  C12  112.31  3.000
 NQ2  H23  C11  C12  112.18  3.000
 NQ2  O3   C11  C12  104.65  3.000
 NQ2  C11  O3   C10  111.94  3.000
 NQ2  C12  C9   C10  108.38  3.000
 NQ2  C10  C9   C8   129.90  3.000
 NQ2  C12  C9   C8   121.71  3.000
 NQ2  C14  O4   C13  119.34  3.000
 NQ2  H26  C14  H25  107.35  3.000
 NQ2  H26  C14  O4   110.42  3.000
 NQ2  H25  C14  O4   110.49  3.000
 NQ2  H26  C14  C15  111.12  3.000
 NQ2  H25  C14  C15  109.51  3.000
 NQ2  O4   C14  C15  107.97  3.000
 NQ2  C16  N2   C20  110.62  3.000
 NQ2  C20  N2   C15  112.47  3.000
 NQ2  C16  N2   C15  112.72  3.000
 NQ2  H29  C19  H28  107.26  3.000
 NQ2  H29  C19  C18  110.33  3.000
 NQ2  H28  C19  C18  111.53  3.000
 NQ2  H29  C19  C20  107.87  3.000
 NQ2  H28  C19  C20  108.24  3.000
 NQ2  C18  C19  C20  111.44  3.000
 NQ2  H30  C18  C19  107.54  3.000
 NQ2  H30  C18  C21  106.14  3.000
 NQ2  C19  C18  C21  113.33  3.000
 NQ2  H30  C18  C17  107.53  3.000
 NQ2  C19  C18  C17  108.26  3.000
 NQ2  C21  C18  C17  113.70  3.000
 NQ2  H34  C23  H33  107.53  3.000
 NQ2  H34  C23  H32  107.72  3.000
 NQ2  H33  C23  H32  107.48  3.000
 NQ2  H34  C23  C21  110.42  3.000
 NQ2  H33  C23  C21  112.56  3.000
 NQ2  H32  C23  C21  110.94  3.000
 NQ2  H36  C16  H35  106.48  3.000
 NQ2  H36  C16  N2   109.56  3.000
 NQ2  H35  C16  N2   111.11  3.000
 NQ2  H36  C16  C17  108.82  3.000
 NQ2  H35  C16  C17  109.09  3.000
 NQ2  N2   C16  C17  111.63  3.000
 NQ2  H31  O5   C21  108.47  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
 NQ2  CONST_01  N    C1   C5   C4      0.00   0.0  0
 NQ2  CONST_02  N    C2   C3   C4      0.00   0.0  0
 NQ2  CONST_05  C2   C3   C4   C5      0.00   0.0  0
 NQ2  CONST_06  C7   C3   C4   C5    180.00   0.0  0
 NQ2  CONST_07  C2   N    C1   C5      0.00   0.0  0
 NQ2  CONST_08  N    C2   C3   C7    180.00   0.0  0
 NQ2  CONST_09  C12  C13  C24  C7      0.00   0.0  0
 NQ2  CONST_10  C12  C9   C8   C7      0.00   0.0  0
 NQ2  CONST_12  C13  C24  C7   C8      0.00   0.0  0
 NQ2  CONST_13  C13  C12  C9   C8      0.00   0.0  0
 NQ2  CONST_14  C3   C7   C24  C13   180.00   0.0  0
 NQ2  CONST_16  C9   C8   C7   C24     0.00   0.0  0
 NQ2  CONST_17  C9   C12  C13  C24     0.00   0.0  0
 NQ2  CONST_18  C3   C4   C5   C1      0.00   0.0  0
 NQ2  CONST_19  C3   C2   N    C1      0.00   0.0  0
 NQ2  CONST_20  C9   C8   C7   C3    180.00   0.0  0
 NQ2  CONST_21  C3   C4   C5   N1    180.00   0.0  0
 NQ2  CONST_22  N    C1   C5   N1    180.00   0.0  0
 NQ2  CONST_23  O    C1   C5   C4    180.00   0.0  0
 NQ2  CONST_24  O4   C13  C24  C7    180.00   0.0  0
 NQ2  CONST_25  C2   N    C1   O     180.00   0.0  0
 NQ2  CONST_26  O4   C13  C12  C11     0.00   0.0  0
 NQ2  CONST_27  O4   C13  C12  C9    180.00   0.0  0
 NQ2  CONST_28  H22  C2   C3   C4    180.00   0.0  0
 NQ2  CONST_29  H2   C4   C3   C7      0.00   0.0  0
 NQ2  CONST_30  H18  C24  C7   C8    180.00   0.0  0
 NQ2  CONST_31  H6   C8   C9   C10     0.00   0.0  0
 NQ2  Var_01    O3   C10  C9   C8   -179.26  30.0  1
 NQ2  Var_02    C12  C11  O3   C10     0.86  30.0  1
 NQ2  Var_03    O3   C11  C12  C13   179.26  30.0  1
 NQ2  Var_04    C20  N2   C16  C17    59.45  30.0  1
 NQ2  Var_05    C9   C10  O3   C11    -0.73  30.0  1
 NQ2  Var_06    C18  C17  C16  N2    -56.93  30.0  1
 NQ2  Var_07    C18  C19  C20  N2     57.86  30.0  1
 NQ2  Var_08    C16  N2   C20  C19   -59.74  30.0  1
 NQ2  Var_09    C14  C15  N2   C20  -157.05  30.0  3
 NQ2  Var_10    N    C1   O    C      -0.18  30.0  2
 NQ2  Var_11    O1   S    N1   C5    -51.79  30.0  2
 NQ2  Var_12    C15  C14  O4   C13  -176.31  30.0  1
 NQ2  Var_13    N2   C15  C14  O4     63.61  30.0  3
 NQ2  Var_14    H19  C    O    C1    -59.88  30.0  3
 NQ2  Var_15    H32  C23  C21  C18   -59.57  30.0  3
 NQ2  Var_16    H15  C22  C21  C18   171.34  30.0  3
 NQ2  Var_17    H3   C6   S    N1    179.85  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
 NQ2  chir_01  C18  C21  C17  C19  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
 NQ2  plan-1  N1   0.020
 NQ2  plan-1  C4   0.020
 NQ2  plan-1  C5   0.020
 NQ2  plan-1  C7   0.020
 NQ2  plan-1  C1   0.020
 NQ2  plan-1  O    0.020
 NQ2  plan-1  C3   0.020
 NQ2  plan-1  C2   0.020
 NQ2  plan-1  N    0.020
 NQ2  plan-1  H2   0.020
 NQ2  plan-1  H22  0.020
 NQ2  plan-2  C7   0.020
 NQ2  plan-2  C8   0.020
 NQ2  plan-2  C10  0.020
 NQ2  plan-2  C13  0.020
 NQ2  plan-2  C24  0.020
 NQ2  plan-2  C3   0.020
 NQ2  plan-2  C12  0.020
 NQ2  plan-2  C11  0.020
 NQ2  plan-2  C9   0.020
 NQ2  plan-2  O4   0.020
 NQ2  plan-2  H6   0.020
 NQ2  plan-2  H18  0.020
 NQ2  plan-3  N1   0.020
 NQ2  plan-3  C5   0.020
 NQ2  plan-3  S    0.020
 NQ2  plan-3  H1   0.020

