# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:04:16 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC[S](=O)(=O)Nc1cc(cnc1OC)c2cc3COCc3c(OC[C@H]4CN(CCO4)C5COC5)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
 NQ5  NQ5  2-methoxy-~{N}-[2-methoxy-5-[7-[[(2~{R})-4-(oxetan-3-yl)morpholin-2-yl]methoxy]-1,3-dihydro-2-benzofuran-5-yl]pyridin-3-yl]ethanesulfonamide  ligand  70  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NQ5
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
 NQ5  N1   N  N     0  -0.449  -4.4975  -0.2275   0.8327
 NQ5  C4   C  CR16  0  -0.192  -1.9665   0.5212   0.0312
 NQ5  C5   C  CR6   0  -0.018  -2.2987  -0.8359   0.0897
 NQ5  C6   C  CR16  0  -0.099  -3.5861  -1.1394   0.5094
 NQ5  C7   C  CR6   0   0.527  -4.1790   1.0430   0.7539
 NQ5  C10  C  CR16  0  -0.421  -1.7624  -3.0834  -0.8365
 NQ5  C13  C  CH2   0  -0.167   1.2764  -5.1060  -1.2217
 NQ5  C15  C  CR6   0   0.384   0.9587  -2.7059  -0.2384
 NQ5  C17  C  CH1   0   0.004   4.2880  -1.5945   0.7292
 NQ5  C20  C  CH2   0  -0.191   5.8816  -2.7841   1.9542
 NQ5  C21  C  C     0  -0.182   6.9769   0.7678   1.7739
 NQ5  C22  C  C     0  -0.137   8.5083   0.7677   1.7303
 NQ5  C24  C  CR16  0  -0.475   0.0261  -1.7142   0.0503
 NQ5  O2   O  OS    0  -0.650  -1.7352   2.8465  -2.0417
 NQ5  S    S  S     0   1.319  -2.5336   3.6527  -1.1343
 NQ5  O1   O  OS    0  -0.659  -2.1260   5.0120  -0.8237
 NQ5  C2   C  CH2   0  -0.638  -4.2144   3.6860  -1.7464
 NQ5  C1   C  CH2   0  -0.120  -4.2962   4.4315  -3.0707
 NQ5  O    O  O2    0  -0.481  -5.6395   4.4045  -3.4682
 NQ5  C    C  CH3   0  -0.401  -5.8575   5.1078  -4.6680
 NQ5  C3   C  CR6   0   0.138  -2.8998   1.4790   0.3608
 NQ5  O3   O  O2    0  -0.468  -5.0662   1.9823   1.0656
 NQ5  C9   C  CR6   0   0.120  -1.3314  -1.8980  -0.2439
 NQ5  C14  C  CR56  0  -0.083   0.5128  -3.8850  -0.8242
 NQ5  O4   O  O     0  -0.511   0.3208  -5.9234  -1.8803
 NQ5  C12  C  CH2   0  -0.166  -0.9946  -5.4181  -1.7218
 NQ5  C11  C  CR56  0   0.051  -0.8211  -4.0613  -1.1123
 NQ5  C16  C  CH2   0  -0.196   2.7966  -1.4269   0.5577
 NQ5  O6   O  O2    0  -0.487   4.5071  -2.5997   1.6929
 NQ5  C19  C  CH2   0  -0.312   6.5318  -1.4957   2.4159
 NQ5  N2   N  NT    0  -0.439   6.3378  -0.4688   1.4071
 NQ5  C18  C  CH2   0  -0.296   4.9210  -0.2769   1.1583
 NQ5  C23  C  C     0  -0.137   7.0983   1.8132   0.6605
 NQ5  O7   O  O     0  -0.512   8.5267   1.8309   0.7699
 NQ5  H1   H  HCR6  0   0.277  -0.9781   0.8363  -0.2759
 NQ5  H2   H  HCR6  0   0.269  -3.8986  -2.1726   0.6096
 NQ5  H3   H  HCH3  0   0.235  -6.8737   1.0166   0.6763
 NQ5  H4   H  HCH3  0   0.236  -6.3393   0.9637   2.3679
 NQ5  H5   H  HCH3  0   0.253  -6.9160   2.4913   1.6675
 NQ5  H6   H  HCR6  0   0.253  -2.8040  -3.2294  -1.0928
 NQ5  H7   H  HCH2  0   0.235   2.1046  -4.8884  -1.9039
 NQ5  H8   H  HCH1  0   0.222   4.7348  -1.8888  -0.2334
 NQ5  H9   H  HCH2  0   0.243   5.9634  -3.5481   2.7278
 NQ5  H10  H  HCH2  0   0.206   6.3996  -3.1516   1.0579
 NQ5  H11  H  H     0   0.239   6.5736   1.1823   2.7113
 NQ5  H12  H  H     0   0.224   9.0181   1.0339   2.6592
 NQ5  H13  H  H     0   0.211   8.9408  -0.1581   1.3369
 NQ5  H14  H  HCR6  0   0.281   0.3365  -0.7941   0.5271
 NQ5  H15  H  HCH2  0   0.301  -4.5383   2.6503  -1.8618
 NQ5  H16  H  HCH2  0   0.307  -4.8230   4.1699  -0.9818
 NQ5  H17  H  HCH2  0   0.222  -3.9416   5.4625  -2.9450
 NQ5  H18  H  HCH2  0   0.223  -3.6519   3.9503  -3.8174
 NQ5  H19  H  HCH3  0   0.239  -6.9199   5.0492  -4.8994
 NQ5  H20  H  HCH3  0   0.210  -5.5776   6.1636  -4.5789
 NQ5  H21  H  HCH3  0   0.210  -5.2949   4.6771  -5.5042
 NQ5  H22  H  HNC1  0   0.423  -2.9812   3.4212   1.0602
 NQ5  H23  H  HCH2  0   0.238  -1.4951  -5.3803  -2.6945
 NQ5  H24  H  HCH2  0   0.235   2.3324  -1.2033   1.5253
 NQ5  H25  H  HCH2  0   0.238   2.6012  -0.5835  -0.1141
 NQ5  H26  H  HCH2  0   0.206   6.1163  -1.1944   3.3925
 NQ5  H27  H  HCH2  0   0.248   7.6003  -1.6742   2.5591
 NQ5  H29  H  HCH2  0   0.253   4.7895   0.4539   0.3565
 NQ5  H30  H  HCH2  0   0.207   4.3972   0.1141   2.0486
 NQ5  H31  H  H     0   0.211   6.7588   1.4607  -0.3189
 NQ5  H32  H  H     0   0.224   6.6513   2.7891   0.8638
 NQ5  H28  H  HCH2  0   0.231  -1.5917  -6.0697  -1.0717
 NQ5  H33  H  HCH2  0   0.228   1.7000  -5.6209  -0.3499
 NQ5  N    N  NC1   0  -0.806  -2.5775   2.8535   0.3216
 NQ5  O5   O  O2    0  -0.469   2.2765  -2.6248   0.0130
 NQ5  C8   C  CH3   0  -0.418  -6.3696   1.5745   1.4655

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
 NQ5  O2   S    double    1.453  0.020  1.453
 NQ5  C    O    single    1.408  0.020  1.408
 NQ5  S    O1   double    1.453  0.020  1.453
 NQ5  S    N    single    1.661  0.020  1.661
 NQ5  S    C2   single    1.789  0.020  1.789
 NQ5  O    C1   single    1.401  0.020  1.401
 NQ5  O7   C23  single    1.433  0.020  1.433
 NQ5  O7   C22  single    1.433  0.020  1.433
 NQ5  N    C3   single    1.412  0.020  1.412
 NQ5  C23  C21  single    1.532  0.020  1.532
 NQ5  C2   C1   single    1.522  0.020  1.522
 NQ5  C22  C21  single    1.532  0.020  1.532
 NQ5  C3   C4   aromatic  1.377  0.020  1.377
 NQ5  C3   C7   aromatic  1.408  0.020  1.408
 NQ5  O3   C8   single    1.423  0.020  1.423
 NQ5  O3   C7   single    1.329  0.020  1.329
 NQ5  C21  N2   single    1.439  0.020  1.439
 NQ5  C4   C5   aromatic  1.398  0.020  1.398
 NQ5  C7   N1   aromatic  1.312  0.020  1.312
 NQ5  N2   C18  single    1.451  0.020  1.451
 NQ5  N2   C19  single    1.453  0.020  1.453
 NQ5  C18  C17  single    1.523  0.020  1.523
 NQ5  C17  C16  single    1.510  0.020  1.510
 NQ5  C17  O6   single    1.410  0.020  1.410
 NQ5  C16  O5   single    1.415  0.020  1.415
 NQ5  C5   C6   aromatic  1.388  0.020  1.388
 NQ5  C5   C9   single    1.475  0.020  1.475
 NQ5  N1   C6   aromatic  1.329  0.020  1.329
 NQ5  C19  C20  single    1.515  0.020  1.515
 NQ5  C24  C9   aromatic  1.401  0.020  1.401
 NQ5  C24  C15  aromatic  1.392  0.020  1.392
 NQ5  C20  O6   single    1.411  0.020  1.411
 NQ5  C9   C10  aromatic  1.394  0.020  1.394
 NQ5  O5   C15  single    1.344  0.020  1.344
 NQ5  C15  C14  aromatic  1.390  0.020  1.390
 NQ5  C10  C11  aromatic  1.385  0.020  1.385
 NQ5  C14  C11  aromatic  1.376  0.020  1.376
 NQ5  C14  C13  single    1.494  0.020  1.494
 NQ5  C11  C12  single    1.498  0.020  1.498
 NQ5  C13  O4   single    1.420  0.020  1.420
 NQ5  C12  O4   single    1.418  0.020  1.418
 NQ5  C4   H1   single    0.930  0.020  1.080
 NQ5  C6   H2   single    0.930  0.020  1.080
 NQ5  C8   H3   single    0.970  0.020  1.090
 NQ5  C8   H4   single    0.970  0.020  1.090
 NQ5  C8   H5   single    0.970  0.020  1.090
 NQ5  C10  H6   single    0.930  0.020  1.080
 NQ5  C13  H7   single    0.970  0.020  1.090
 NQ5  C17  H8   single    0.970  0.020  1.090
 NQ5  C20  H9   single    0.970  0.020  1.090
 NQ5  C20  H10  single    0.970  0.020  1.090
 NQ5  C21  H11  single    0.970  0.020  1.090
 NQ5  C22  H12  single    0.970  0.020  1.090
 NQ5  C22  H13  single    0.970  0.020  1.090
 NQ5  C24  H14  single    0.930  0.020  1.080
 NQ5  C2   H15  single    0.970  0.020  1.090
 NQ5  C2   H16  single    0.970  0.020  1.090
 NQ5  C1   H17  single    0.970  0.020  1.090
 NQ5  C1   H18  single    0.970  0.020  1.090
 NQ5  C    H19  single    0.970  0.020  1.090
 NQ5  C    H20  single    0.970  0.020  1.090
 NQ5  C    H21  single    0.970  0.020  1.090
 NQ5  N    H22  single    0.890  0.020  1.040
 NQ5  C12  H23  single    0.970  0.020  1.090
 NQ5  C16  H24  single    0.970  0.020  1.090
 NQ5  C16  H25  single    0.970  0.020  1.090
 NQ5  C19  H26  single    0.970  0.020  1.090
 NQ5  C19  H27  single    0.970  0.020  1.090
 NQ5  C18  H29  single    0.970  0.020  1.090
 NQ5  C18  H30  single    0.970  0.020  1.090
 NQ5  C23  H31  single    0.970  0.020  1.090
 NQ5  C23  H32  single    0.970  0.020  1.090
 NQ5  C12  H28  single    0.970  0.020  1.090
 NQ5  C13  H33  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
 NQ5  C7   N1   C6   118.90  3.000
 NQ5  H1   C4   C3   118.97  3.000
 NQ5  H1   C4   C5   120.77  3.000
 NQ5  C3   C4   C5   120.26  3.000
 NQ5  C9   C5   C6   121.29  3.000
 NQ5  C9   C5   C4   122.25  3.000
 NQ5  C6   C5   C4   116.44  3.000
 NQ5  H2   C6   C5   120.25  3.000
 NQ5  H2   C6   N1   115.71  3.000
 NQ5  C5   C6   N1   124.03  3.000
 NQ5  O3   C7   C3   116.95  3.000
 NQ5  O3   C7   N1   120.54  3.000
 NQ5  C3   C7   N1   122.50  3.000
 NQ5  H6   C10  C11  120.76  3.000
 NQ5  H6   C10  C9   120.86  3.000
 NQ5  C11  C10  C9   118.36  3.000
 NQ5  H33  C13  H7   107.23  3.000
 NQ5  H33  C13  O4   110.99  3.000
 NQ5  H7   C13  O4   109.55  3.000
 NQ5  H33  C13  C14  111.68  3.000
 NQ5  H7   C13  C14  112.95  3.000
 NQ5  O4   C13  C14  104.48  3.000
 NQ5  O5   C15  C14  116.39  3.000
 NQ5  C14  C15  C24  118.49  3.000
 NQ5  O5   C15  C24  125.12  3.000
 NQ5  H8   C17  C18  107.98  3.000
 NQ5  H8   C17  O6   110.12  3.000
 NQ5  C18  C17  O6   111.07  3.000
 NQ5  H8   C17  C16  109.33  3.000
 NQ5  O6   C17  C16  108.07  3.000
 NQ5  C18  C17  C16  110.26  3.000
 NQ5  H10  C20  H9   108.00  3.000
 NQ5  H10  C20  C19  109.32  3.000
 NQ5  H9   C20  C19  110.33  3.000
 NQ5  H10  C20  O6   110.61  3.000
 NQ5  H9   C20  O6   107.21  3.000
 NQ5  C19  C20  O6   111.30  3.000
 NQ5  H11  C21  C23  113.00  3.000
 NQ5  H11  C21  N2   112.18  3.000
 NQ5  C23  C21  N2   115.86  3.000
 NQ5  H11  C21  C22  112.97  3.000
 NQ5  N2   C21  C22  115.88  3.000
 NQ5  C23  C21  C22   84.27  3.000
 NQ5  H13  C22  H12  109.10  3.000
 NQ5  H13  C22  O7   112.43  3.000
 NQ5  H12  C22  O7   112.52  3.000
 NQ5  H13  C22  C21  113.90  3.000
 NQ5  H12  C22  C21  116.25  3.000
 NQ5  O7   C22  C21   91.83  3.000
 NQ5  H14  C24  C9   118.82  3.000
 NQ5  H14  C24  C15  120.35  3.000
 NQ5  C9   C24  C15  120.81  3.000
 NQ5  N    S    C2   106.49  3.000
 NQ5  C2   S    O1   108.62  3.000
 NQ5  N    S    O1   105.67  3.000
 NQ5  C2   S    O2   108.24  3.000
 NQ5  N    S    O2   107.15  3.000
 NQ5  O1   S    O2   119.91  3.000
 NQ5  H16  C2   H15  109.25  3.000
 NQ5  H16  C2   C1   111.27  3.000
 NQ5  H15  C2   C1   110.91  3.000
 NQ5  H16  C2   S    107.02  3.000
 NQ5  H15  C2   S    107.30  3.000
 NQ5  C1   C2   S    110.93  3.000
 NQ5  H18  C1   H17  107.47  3.000
 NQ5  H18  C1   O    111.19  3.000
 NQ5  H17  C1   O    111.12  3.000
 NQ5  H18  C1   C2   110.23  3.000
 NQ5  H17  C1   C2   110.07  3.000
 NQ5  O    C1   C2   106.79  3.000
 NQ5  C    O    C1   112.37  3.000
 NQ5  H21  C    H20  108.03  3.000
 NQ5  H21  C    H19  108.51  3.000
 NQ5  H20  C    H19  108.56  3.000
 NQ5  H21  C    O    112.00  3.000
 NQ5  H20  C    O    111.87  3.000
 NQ5  H19  C    O    107.78  3.000
 NQ5  N    C3   C7   121.10  3.000
 NQ5  C7   C3   C4   117.86  3.000
 NQ5  N    C3   C4   121.03  3.000
 NQ5  C8   O3   C7   118.34  3.000
 NQ5  C24  C9   C10  120.04  3.000
 NQ5  C10  C9   C5   120.39  3.000
 NQ5  C24  C9   C5   119.57  3.000
 NQ5  C11  C14  C15  120.52  3.000
 NQ5  C11  C14  C13  109.58  3.000
 NQ5  C15  C14  C13  129.90  3.000
 NQ5  C12  O4   C13  111.55  3.000
 NQ5  H28  C12  H23  107.35  3.000
 NQ5  H28  C12  C11  111.11  3.000
 NQ5  H23  C12  C11  112.55  3.000
 NQ5  H28  C12  O4   111.06  3.000
 NQ5  H23  C12  O4   109.70  3.000
 NQ5  C11  C12  O4   105.12  3.000
 NQ5  C12  C11  C14  108.28  3.000
 NQ5  C12  C11  C10  129.94  3.000
 NQ5  C14  C11  C10  121.78  3.000
 NQ5  H25  C16  H24  107.98  3.000
 NQ5  H25  C16  O5   110.48  3.000
 NQ5  H24  C16  O5   110.91  3.000
 NQ5  H25  C16  C17  109.34  3.000
 NQ5  H24  C16  C17  109.91  3.000
 NQ5  O5   C16  C17  108.22  3.000
 NQ5  C20  O6   C17  111.78  3.000
 NQ5  H27  C19  H26  107.27  3.000
 NQ5  H27  C19  N2   109.70  3.000
 NQ5  H26  C19  N2   111.81  3.000
 NQ5  H27  C19  C20  108.70  3.000
 NQ5  H26  C19  C20  109.90  3.000
 NQ5  N2   C19  C20  109.40  3.000
 NQ5  C18  N2   C19  110.05  3.000
 NQ5  C19  N2   C21  111.78  3.000
 NQ5  C18  N2   C21  111.32  3.000
 NQ5  H30  C18  H29  107.31  3.000
 NQ5  H30  C18  N2   111.82  3.000
 NQ5  H29  C18  N2   109.37  3.000
 NQ5  H30  C18  C17  109.65  3.000
 NQ5  H29  C18  C17  108.77  3.000
 NQ5  N2   C18  C17  109.85  3.000
 NQ5  H32  C23  H31  109.09  3.000
 NQ5  H32  C23  O7   112.50  3.000
 NQ5  H31  C23  O7   112.43  3.000
 NQ5  H32  C23  C21  116.22  3.000
 NQ5  H31  C23  C21  113.95  3.000
 NQ5  O7   C23  C21   91.83  3.000
 NQ5  C23  O7   C22   91.67  3.000
 NQ5  H22  N    C3   115.67  3.000
 NQ5  H22  N    S    112.28  3.000
 NQ5  C3   N    S    119.90  3.000
 NQ5  C16  O5   C15  118.91  3.000
 NQ5  H5   C8   H4   109.45  3.000
 NQ5  H5   C8   H3   109.51  3.000
 NQ5  H4   C8   H3   108.98  3.000
 NQ5  H5   C8   O3   105.74  3.000
 NQ5  H4   C8   O3   111.58  3.000
 NQ5  H3   C8   O3   111.52  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
 NQ5  CONST_01  C4   C3   C7   N1      0.00   0.0  0
 NQ5  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 NQ5  CONST_03  C9   C5   C6   N1    180.00   0.0  0
 NQ5  CONST_06  C7   C3   C4   C5      0.00   0.0  0
 NQ5  CONST_07  C7   N1   C6   C5      0.00   0.0  0
 NQ5  CONST_08  C15  C24  C9   C5    180.00   0.0  0
 NQ5  CONST_09  C11  C10  C9   C5    180.00   0.0  0
 NQ5  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 NQ5  CONST_13  C3   C7   N1   C6      0.00   0.0  0
 NQ5  CONST_14  C15  C24  C9   C10     0.00   0.0  0
 NQ5  CONST_15  C15  C14  C11  C10     0.00   0.0  0
 NQ5  CONST_16  C11  C10  C9   C24     0.00   0.0  0
 NQ5  CONST_17  C11  C14  C15  C24     0.00   0.0  0
 NQ5  CONST_18  C9   C5   C4   C3    180.00   0.0  0
 NQ5  CONST_19  C14  C15  C24  C9      0.00   0.0  0
 NQ5  CONST_20  C14  C11  C10  C9      0.00   0.0  0
 NQ5  CONST_21  N    C3   C7   N1    180.00   0.0  0
 NQ5  CONST_22  O3   C7   C3   C4    180.00   0.0  0
 NQ5  CONST_23  N    C3   C4   C5    180.00   0.0  0
 NQ5  CONST_24  O3   C7   N1   C6    180.00   0.0  0
 NQ5  CONST_25  O5   C15  C14  C13     0.00   0.0  0
 NQ5  CONST_26  O5   C15  C24  C9    180.00   0.0  0
 NQ5  CONST_27  O5   C15  C14  C11   180.00   0.0  0
 NQ5  CONST_28  H2   C6   C5   C4    180.00   0.0  0
 NQ5  CONST_29  H14  C24  C9   C5      0.00   0.0  0
 NQ5  CONST_30  H6   C10  C9   C5      0.00   0.0  0
 NQ5  CONST_31  H1   C4   C5   C6    180.00   0.0  0
 NQ5  Var_01    O4   C12  C11  C10   174.55  30.0  1
 NQ5  Var_02    C11  C12  O4   C13     9.93  30.0  1
 NQ5  Var_03    O4   C13  C14  C15  -174.62  30.0  1
 NQ5  Var_04    C21  N2   C18  C17   178.15  30.0  1
 NQ5  Var_05    C19  C20  O6   C17    57.40  30.0  1
 NQ5  Var_06    N2   C19  C20  O6    -57.54  30.0  1
 NQ5  Var_07    H31  C23  O7   C22  -111.96  30.0  1
 NQ5  Var_08    H12  C22  O7   C23  -124.43  30.0  1
 NQ5  Var_09    C3   C7   O3   C8    179.92  30.0  2
 NQ5  Var_10    C17  C16  O5   C15  -179.49  30.0  2
 NQ5  Var_11    C3   N    S    O2    -48.92  30.0  3
 NQ5  Var_12    H3   C8   O3   C7    -61.00  30.0  3
 NQ5  Var_13    C1   C2   S    O2    -66.49  30.0  3
 NQ5  Var_14    O    C1   C2   S     179.97  30.0  3
 NQ5  Var_15    H19  C    O    C1   -179.33  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
 NQ5  chir_01  C17  C18  C16  O6   positiv
 NQ5  chir_02  C21  N2   C23  C22  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
 NQ5  plan-1  N1   0.020
 NQ5  plan-1  C4   0.020
 NQ5  plan-1  C5   0.020
 NQ5  plan-1  C6   0.020
 NQ5  plan-1  C7   0.020
 NQ5  plan-1  C3   0.020
 NQ5  plan-1  O3   0.020
 NQ5  plan-1  C9   0.020
 NQ5  plan-1  H1   0.020
 NQ5  plan-1  H2   0.020
 NQ5  plan-1  N    0.020
 NQ5  plan-2  C5   0.020
 NQ5  plan-2  C10  0.020
 NQ5  plan-2  C13  0.020
 NQ5  plan-2  C15  0.020
 NQ5  plan-2  C24  0.020
 NQ5  plan-2  C9   0.020
 NQ5  plan-2  C14  0.020
 NQ5  plan-2  C12  0.020
 NQ5  plan-2  C11  0.020
 NQ5  plan-2  H6   0.020
 NQ5  plan-2  H14  0.020
 NQ5  plan-2  O5   0.020
 NQ5  plan-3  S    0.020
 NQ5  plan-3  C3   0.020
 NQ5  plan-3  H22  0.020
 NQ5  plan-3  N    0.020

