# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:30:08 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3
#
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
 GNQ  GNQ  N-[(1R)-1-[(benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide  ligand  70  39  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GNQ
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
 GNQ  O5    O  OS    0  -0.657   3.1964  -1.1092   0.3495
 GNQ  S     S  S     0   1.228   2.4626  -1.2406  -0.9074
 GNQ  O4    O  OS    0  -0.675   3.2271  -1.3143  -2.1527
 GNQ  C17   C  CH2   0  -0.697   1.4212  -2.7112  -0.7914
 GNQ  C18   C  CR6   0   0.116   2.2988  -3.9111  -0.6362
 GNQ  C20   C  CR16  0  -0.279   2.7454  -4.5993  -1.7609
 GNQ  C21   C  CR16  0  -0.243   3.5705  -5.7062  -1.6238
 GNQ  C22   C  CR16  0  -0.259   3.9652  -6.1273  -0.3605
 GNQ  C23   C  CR16  0  -0.243   3.5289  -5.4395   0.7646
 GNQ  C19   C  CR16  0  -0.277   2.7028  -4.3333   0.6275
 GNQ  C16   C  CH2   0  -0.663   1.2459   0.0779  -1.0644
 GNQ  CA    C  CH1   0  -0.205   1.9019   1.3557  -1.5974
 GNQ  N     N  NH1   0  -0.690   3.1341   1.6535  -0.9320
 GNQ  C11   C  C     0   0.788   3.1446   1.9572   0.3931
 GNQ  O3    O  O     0  -0.535   2.0945   2.0284   1.0216
 GNQ  N3    N  NT    0  -0.518   4.3615   2.1900   0.9727
 GNQ  C15   C  CH2   0  -0.330   5.6127   1.7294   0.3896
 GNQ  C14   C  CH2   0  -0.183   6.7738   2.5296   0.9534
 GNQ  O2    O  O2    0  -0.481   6.8073   2.4986   2.3594
 GNQ  C13   C  CH2   0  -0.194   5.6125   3.0280   2.8883
 GNQ  C12   C  CH2   0  -0.307   4.3993   2.2463   2.4271
 GNQ  C     C  C     0   0.596   0.9620   2.5763  -1.5969
 GNQ  O     O  O     0  -0.487   1.4113   3.7015  -1.4713
 GNQ  N2    N  NH1   0  -0.639  -0.3362   2.3175  -1.7994
 GNQ  C9    C  CH1   0  -0.124  -1.3581   3.3466  -1.8705
 GNQ  C10   C  CH3   0  -0.652  -1.5008   3.9122  -3.2774
 GNQ  C8    C  CH2   0  -0.274  -2.6796   2.7627  -1.3882
 GNQ  N1    N  NH1   0  -0.692  -2.5532   2.2234  -0.0604
 GNQ  C7    C  CR6   0   0.402  -3.5248   1.4758   0.5415
 GNQ  C6    C  CR16  0  -0.351  -3.3972   1.1331   1.8990
 GNQ  C5    C  CR16  0  -0.287  -4.3360   0.3405   2.5288
 GNQ  C4    C  CR16  0  -0.360  -4.6533   1.0090  -0.1481
 GNQ  C3    C  CR16  0  -0.285  -5.5915   0.2084   0.4853
 GNQ  C2    C  CR6   0   0.266  -5.4291  -0.1277   1.8156
 GNQ  O1    O  O2    0  -0.525  -6.4065  -0.8844   2.4649
 GNQ  C1    C  CT    0   1.068  -6.2628  -2.2122   2.4512
 GNQ  F1    F  F     0  -0.302  -5.1370  -2.6195   3.0439
 GNQ  F2    F  F     0  -0.280  -7.2879  -2.7387   3.1050
 GNQ  F3    F  F     0  -0.302  -6.2507  -2.7214   1.2165
 GNQ  H171  H  HCH2  0   0.326   0.7567  -2.5613   0.0608
 GNQ  H172  H  HCH2  0   0.324   0.8221  -2.7501  -1.7022
 GNQ  H20   H  HCR6  0   0.258   2.4351  -4.2770  -2.7470
 GNQ  H21   H  HCR6  0   0.260   3.9030  -6.2416  -2.5036
 GNQ  H22   H  HCR6  0   0.261   4.6066  -6.9923  -0.2529
 GNQ  H23   H  HCR6  0   0.260   3.8301  -5.7661   1.7513
 GNQ  H19   H  HCR6  0   0.257   2.3609  -3.8044   1.5081
 GNQ  H161  H  HCH2  0   0.325   0.7854   0.2088  -0.0865
 GNQ  H162  H  HCH2  0   0.315   0.4975  -0.3057  -1.7603
 GNQ  HA    H  HCH1  0   0.326   2.1564   1.1808  -2.6458
 GNQ  HN    H  HNH1  0   0.406   3.9581   1.7093  -1.5015
 GNQ  H151  H  HCH2  0   0.243   5.7540   0.6590   0.5798
 GNQ  H152  H  HCH2  0   0.253   5.6328   1.8783  -0.6890
 GNQ  H141  H  HCH2  0   0.247   7.7117   2.1097   0.5884
 GNQ  H142  H  HCH2  0   0.209   6.7025   3.5656   0.5937
 GNQ  H131  H  HCH2  0   0.244   5.6832   2.9811   3.9756
 GNQ  H132  H  HCH2  0   0.207   5.5001   4.0828   2.6008
 GNQ  H121  H  HCH2  0   0.264   3.5030   2.7336   2.8029
 GNQ  H122  H  HCH2  0   0.230   4.4281   1.2324   2.8455
 GNQ  HN2   H  HNH1  0   0.404  -0.6362   1.3727  -1.9767
 GNQ  H9    H  HCH1  0   0.260  -1.0604   4.1518  -1.1938
 GNQ  H101  H  HCH3  0   0.227  -1.8115   3.1358  -3.9785
 GNQ  H102  H  HCH3  0   0.235  -2.2441   4.7097  -3.3009
 GNQ  H103  H  HCH3  0   0.245  -0.5554   4.3274  -3.6238
 GNQ  H81   H  HCH2  0   0.244  -3.4495   3.5418  -1.4564
 GNQ  H82   H  HCH2  0   0.238  -2.9809   1.9659  -2.0759
 GNQ  HN1   H  HNH1  0   0.383  -1.9307   2.7186   0.5577
 GNQ  H6    H  HCR6  0   0.265  -2.5456   1.4933   2.4639
 GNQ  H5    H  HCR6  0   0.274  -4.2176   0.1000   3.5775
 GNQ  H4    H  HCR6  0   0.272  -4.8174   1.2683  -1.1847
 GNQ  H3    H  HCR6  0   0.273  -6.4588  -0.1319  -0.0659

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
 GNQ  O5   S     double    1.461  0.020  1.461
 GNQ  S    O4    double    1.463  0.020  1.463
 GNQ  S    C17   single    1.806  0.020  1.806
 GNQ  S    C16   single    1.801  0.020  1.801
 GNQ  C17  C18   single    1.495  0.020  1.495
 GNQ  C17  H171  single    0.970  0.020  1.090
 GNQ  C17  H172  single    0.970  0.020  1.090
 GNQ  C18  C20   aromatic  1.392  0.020  1.392
 GNQ  C18  C19   aromatic  1.392  0.020  1.392
 GNQ  C20  C21   aromatic  1.387  0.020  1.387
 GNQ  C20  H20   single    0.930  0.020  1.080
 GNQ  C21  C22   aromatic  1.389  0.020  1.389
 GNQ  C21  H21   single    0.930  0.020  1.080
 GNQ  C22  C23   aromatic  1.389  0.020  1.389
 GNQ  C22  H22   single    0.930  0.020  1.080
 GNQ  C23  C19   aromatic  1.387  0.020  1.387
 GNQ  C23  H23   single    0.930  0.020  1.080
 GNQ  C19  H19   single    0.930  0.020  1.080
 GNQ  C16  CA    single    1.532  0.020  1.532
 GNQ  C16  H161  single    0.970  0.020  1.090
 GNQ  C16  H162  single    0.970  0.020  1.090
 GNQ  CA   N     single    1.432  0.020  1.432
 GNQ  CA   C     single    1.540  0.020  1.540
 GNQ  CA   HA    single    0.970  0.020  1.090
 GNQ  N    C11   single    1.360  0.020  1.360
 GNQ  N    HN    single    0.860  0.020  1.020
 GNQ  C11  O3    double    1.226  0.020  1.226
 GNQ  C11  N3    single    1.368  0.020  1.368
 GNQ  N3   C15   single    1.455  0.020  1.455
 GNQ  N3   C12   single    1.456  0.020  1.456
 GNQ  C15  C14   single    1.519  0.020  1.519
 GNQ  C15  H151  single    0.970  0.020  1.090
 GNQ  C15  H152  single    0.970  0.020  1.090
 GNQ  C14  O2    single    1.407  0.020  1.407
 GNQ  C14  H141  single    0.970  0.020  1.090
 GNQ  C14  H142  single    0.970  0.020  1.090
 GNQ  O2   C13   single    1.410  0.020  1.410
 GNQ  C13  C12   single    1.515  0.020  1.515
 GNQ  C13  H131  single    0.970  0.020  1.090
 GNQ  C13  H132  single    0.970  0.020  1.090
 GNQ  C12  H121  single    0.970  0.020  1.090
 GNQ  C12  H122  single    0.970  0.020  1.090
 GNQ  C    O     double    1.218  0.020  1.218
 GNQ  C    N2    single    1.339  0.020  1.339
 GNQ  N2   C9    single    1.452  0.020  1.452
 GNQ  N2   HN2   single    0.860  0.020  1.020
 GNQ  C9   C10   single    1.523  0.020  1.523
 GNQ  C9   C8    single    1.523  0.020  1.523
 GNQ  C9   H9    single    0.970  0.020  1.090
 GNQ  C10  H101  single    0.970  0.020  1.090
 GNQ  C10  H102  single    0.970  0.020  1.090
 GNQ  C10  H103  single    0.970  0.020  1.090
 GNQ  C8   N1    single    1.439  0.020  1.439
 GNQ  C8   H81   single    0.970  0.020  1.090
 GNQ  C8   H82   single    0.970  0.020  1.090
 GNQ  N1   C7    single    1.366  0.020  1.366
 GNQ  N1   HN1   single    0.890  0.020  1.040
 GNQ  C7   C6    aromatic  1.406  0.020  1.406
 GNQ  C7   C4    aromatic  1.403  0.020  1.403
 GNQ  C6   C5    aromatic  1.381  0.020  1.381
 GNQ  C6   H6    single    0.930  0.020  1.080
 GNQ  C5   C2    aromatic  1.387  0.020  1.387
 GNQ  C5   H5    single    0.930  0.020  1.080
 GNQ  C4   C3    aromatic  1.386  0.020  1.386
 GNQ  C4   H4    single    0.930  0.020  1.080
 GNQ  C3   C2    aromatic  1.382  0.020  1.382
 GNQ  C3   H3    single    0.930  0.020  1.080
 GNQ  C2   O1    single    1.396  0.020  1.396
 GNQ  O1   C1    single    1.336  0.020  1.336
 GNQ  C1   F1    single    1.336  0.020  1.336
 GNQ  C1   F2    single    1.325  0.020  1.325
 GNQ  C1   F3    single    1.336  0.020  1.336

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
 GNQ  C16   S    C17   102.25  3.000
 GNQ  C16   S    O4    108.40  3.000
 GNQ  C17   S    O4    108.36  3.000
 GNQ  C16   S    O5    110.39  3.000
 GNQ  C17   S    O5    107.91  3.000
 GNQ  O4    S    O5    118.31  3.000
 GNQ  H172  C17  H171  108.82  3.000
 GNQ  H172  C17  C18   112.37  3.000
 GNQ  H171  C17  C18   112.75  3.000
 GNQ  H172  C17  S     106.99  3.000
 GNQ  H171  C17  S     106.83  3.000
 GNQ  C18   C17  S     108.77  3.000
 GNQ  C19   C18  C20   119.36  3.000
 GNQ  C19   C18  C17   120.54  3.000
 GNQ  C20   C18  C17   120.08  3.000
 GNQ  H20   C20  C21   119.86  3.000
 GNQ  H20   C20  C18   119.78  3.000
 GNQ  C21   C20  C18   120.35  3.000
 GNQ  H21   C21  C22   120.14  3.000
 GNQ  H21   C21  C20   119.81  3.000
 GNQ  C22   C21  C20   120.05  3.000
 GNQ  H22   C22  C23   120.09  3.000
 GNQ  H22   C22  C21   120.08  3.000
 GNQ  C23   C22  C21   119.83  3.000
 GNQ  H23   C23  C19   119.77  3.000
 GNQ  H23   C23  C22   120.12  3.000
 GNQ  C19   C23  C22   120.12  3.000
 GNQ  H19   C19  C23   119.81  3.000
 GNQ  H19   C19  C18   119.90  3.000
 GNQ  C23   C19  C18   120.28  3.000
 GNQ  H162  C16  H161  108.96  3.000
 GNQ  H162  C16  CA    111.40  3.000
 GNQ  H161  C16  CA    113.16  3.000
 GNQ  H162  C16  S     105.16  3.000
 GNQ  H161  C16  S     107.19  3.000
 GNQ  CA    C16  S     110.59  3.000
 GNQ  HA    CA   C     105.61  3.000
 GNQ  HA    CA   N     106.18  3.000
 GNQ  C     CA   N     111.11  3.000
 GNQ  HA    CA   C16   107.46  3.000
 GNQ  C     CA   C16   113.55  3.000
 GNQ  N     CA   C16   112.35  3.000
 GNQ  HN    N    C11   122.32  3.000
 GNQ  HN    N    CA    117.04  3.000
 GNQ  C11   N    CA    120.40  3.000
 GNQ  N3    C11  O3    122.34  3.000
 GNQ  N3    C11  N     117.25  3.000
 GNQ  O3    C11  N     120.41  3.000
 GNQ  C12   N3   C15   112.97  3.000
 GNQ  C12   N3   C11   116.93  3.000
 GNQ  C15   N3   C11   122.77  3.000
 GNQ  H152  C15  H151  107.63  3.000
 GNQ  H152  C15  C14   106.35  3.000
 GNQ  H151  C15  C14   110.58  3.000
 GNQ  H152  C15  N3    111.69  3.000
 GNQ  H151  C15  N3    110.50  3.000
 GNQ  C14   C15  N3    109.99  3.000
 GNQ  H142  C14  H141  108.02  3.000
 GNQ  H142  C14  O2    110.45  3.000
 GNQ  H141  C14  O2    107.79  3.000
 GNQ  H142  C14  C15   109.00  3.000
 GNQ  H141  C14  C15   109.30  3.000
 GNQ  O2    C14  C15   112.18  3.000
 GNQ  C13   O2   C14   110.27  3.000
 GNQ  H132  C13  H131  107.98  3.000
 GNQ  H132  C13  C12   109.49  3.000
 GNQ  H131  C13  C12   109.47  3.000
 GNQ  H132  C13  O2    110.42  3.000
 GNQ  H131  C13  O2    107.63  3.000
 GNQ  C12   C13  O2    111.76  3.000
 GNQ  H122  C12  H121  107.70  3.000
 GNQ  H122  C12  C13   109.85  3.000
 GNQ  H121  C12  C13   108.88  3.000
 GNQ  H122  C12  N3    110.23  3.000
 GNQ  H121  C12  N3    109.95  3.000
 GNQ  C13   C12  N3    110.17  3.000
 GNQ  N2    C    O     123.48  3.000
 GNQ  N2    C    CA    115.99  3.000
 GNQ  O     C    CA    120.46  3.000
 GNQ  HN2   N2   C9    116.53  3.000
 GNQ  HN2   N2   C     119.79  3.000
 GNQ  C9    N2   C     123.55  3.000
 GNQ  H9    C9   C8    108.82  3.000
 GNQ  H9    C9   C10   108.89  3.000
 GNQ  C8    C9   C10   110.71  3.000
 GNQ  H9    C9   N2    107.46  3.000
 GNQ  C8    C9   N2    108.87  3.000
 GNQ  C10   C9   N2    111.98  3.000
 GNQ  H103  C10  H102  107.83  3.000
 GNQ  H103  C10  H101  108.30  3.000
 GNQ  H102  C10  H101  108.21  3.000
 GNQ  H103  C10  C9    110.74  3.000
 GNQ  H102  C10  C9    110.81  3.000
 GNQ  H101  C10  C9    110.85  3.000
 GNQ  H82   C8   H81   106.54  3.000
 GNQ  H82   C8   N1    109.33  3.000
 GNQ  H81   C8   N1    112.65  3.000
 GNQ  H82   C8   C9    108.60  3.000
 GNQ  H81   C8   C9    108.47  3.000
 GNQ  N1    C8   C9    111.08  3.000
 GNQ  HN1   N1   C7    115.99  3.000
 GNQ  HN1   N1   C8    115.87  3.000
 GNQ  C7    N1   C8    123.33  3.000
 GNQ  C4    C7   C6    117.82  3.000
 GNQ  C4    C7   N1    122.54  3.000
 GNQ  C6    C7   N1    119.64  3.000
 GNQ  H6    C6   C5    119.17  3.000
 GNQ  H6    C6   C7    119.58  3.000
 GNQ  C5    C6   C7    121.25  3.000
 GNQ  H5    C5   C2    120.63  3.000
 GNQ  H5    C5   C6    119.68  3.000
 GNQ  C2    C5   C6    119.68  3.000
 GNQ  H4    C4   C3    118.29  3.000
 GNQ  H4    C4   C7    120.92  3.000
 GNQ  C3    C4   C7    120.80  3.000
 GNQ  H3    C3   C2    120.53  3.000
 GNQ  H3    C3   C4    119.41  3.000
 GNQ  C2    C3   C4    120.05  3.000
 GNQ  O1    C2   C3    119.82  3.000
 GNQ  O1    C2   C5    119.71  3.000
 GNQ  C3    C2   C5    120.38  3.000
 GNQ  C1    O1   C2    117.31  3.000
 GNQ  F3    C1   F2    108.16  3.000
 GNQ  F3    C1   F1    106.63  3.000
 GNQ  F2    C1   F1    108.18  3.000
 GNQ  F3    C1   O1    112.92  3.000
 GNQ  F2    C1   O1    107.87  3.000
 GNQ  F1    C1   O1    112.91  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
 GNQ  CONST_01  C22  C21  C20  C18     0.00   0.0  0
 GNQ  CONST_02  C22  C23  C19  C18     0.00   0.0  0
 GNQ  CONST_03  C23  C19  C18  C20     0.00   0.0  0
 GNQ  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 GNQ  CONST_05  C19  C18  C20  C21     0.00   0.0  0
 GNQ  CONST_06  C19  C23  C22  C21     0.00   0.0  0
 GNQ  CONST_07  C2   C5   C6   C7      0.00   0.0  0
 GNQ  CONST_08  C2   C3   C4   C7      0.00   0.0  0
 GNQ  CONST_09  C3   C4   C7   C6      0.00   0.0  0
 GNQ  CONST_10  C3   C2   C5   C6      0.00   0.0  0
 GNQ  CONST_11  C4   C7   C6   C5      0.00   0.0  0
 GNQ  CONST_12  C4   C3   C2   C5      0.00   0.0  0
 GNQ  CONST_13  C21  C20  C18  C17   180.00   0.0  0
 GNQ  CONST_14  C23  C19  C18  C17   180.00   0.0  0
 GNQ  CONST_15  C5   C6   C7   N1    180.00   0.0  0
 GNQ  CONST_16  C3   C4   C7   N1    180.00   0.0  0
 GNQ  CONST_17  O1   C2   C5   C6    180.00   0.0  0
 GNQ  CONST_18  O1   C2   C3   C4    180.00   0.0  0
 GNQ  CONST_19  H21  C21  C20  C18   180.00   0.0  0
 GNQ  CONST_20  H23  C23  C19  C18   180.00   0.0  0
 GNQ  CONST_21  H19  C19  C18  C20   180.00   0.0  0
 GNQ  CONST_22  H22  C22  C21  C20   180.00   0.0  0
 GNQ  CONST_23  H20  C20  C21  C22   180.00   0.0  0
 GNQ  CONST_24  H5   C5   C6   C7    180.00   0.0  0
 GNQ  CONST_25  H3   C3   C4   C7    180.00   0.0  0
 GNQ  CONST_26  H4   C4   C7   C6    180.00   0.0  0
 GNQ  CONST_27  H6   C6   C7   C4    180.00   0.0  0
 GNQ  CONST_29  C12  N3   C11  O3      0.00   0.0  0
 GNQ  CONST_30  C6   C7   N1   C8    180.00   0.0  0
 GNQ  CONST_31  C4   C7   N1   C8      0.00   0.0  0
 GNQ  CONST_33  C12  N3   C11  N     180.00   0.0  0
 GNQ  CONST_35  N3   C11  N    CA    180.00   0.0  0
 GNQ  CONST_36  HN   N    C11  N3      0.00   0.0  0
 GNQ  CONST_37  O3   C11  N    CA      0.00   0.0  0
 GNQ  CONST_38  C9   N2   C    CA    180.00   0.0  0
 GNQ  CONST_39  C9   N2   C    O       0.00   0.0  0
 GNQ  CONST_40  HN2  N2   C    CA      0.00   0.0  0
 GNQ  Var_01    O2   C14  C15  N3     54.75  30.0  1
 GNQ  Var_02    O2   C13  C12  N3    -55.40  30.0  1
 GNQ  Var_03    C13  C12  N3   C15    51.52  30.0  1
 GNQ  Var_04    C12  N3   C15  C14   -51.01  30.0  1
 GNQ  Var_05    C12  C13  O2   C14    59.64  30.0  1
 GNQ  Var_06    C20  C18  C17  S     -90.31  30.0  2
 GNQ  Var_07    C18  C17  S    O5    -62.86  30.0  3
 GNQ  Var_08    C7   N1   C8   C9   -170.54  30.0  3
 GNQ  Var_09    F1   C1   O1   C2     60.99  30.0  3
 GNQ  Var_10    CA   C16  S    O5     82.58  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
 GNQ  chir_01  CA  C16  N    C   positiv
 GNQ  chir_02  C9  N2   C10  C8  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
 GNQ  plan-1  C17  0.020
 GNQ  plan-1  C18  0.020
 GNQ  plan-1  C20  0.020
 GNQ  plan-1  C21  0.020
 GNQ  plan-1  C22  0.020
 GNQ  plan-1  C23  0.020
 GNQ  plan-1  C19  0.020
 GNQ  plan-1  H20  0.020
 GNQ  plan-1  H21  0.020
 GNQ  plan-1  H22  0.020
 GNQ  plan-1  H23  0.020
 GNQ  plan-1  H19  0.020
 GNQ  plan-2  N1   0.020
 GNQ  plan-2  C7   0.020
 GNQ  plan-2  C6   0.020
 GNQ  plan-2  C5   0.020
 GNQ  plan-2  C4   0.020
 GNQ  plan-2  C3   0.020
 GNQ  plan-2  C2   0.020
 GNQ  plan-2  O1   0.020
 GNQ  plan-2  H6   0.020
 GNQ  plan-2  H5   0.020
 GNQ  plan-2  H4   0.020
 GNQ  plan-2  H3   0.020
 GNQ  plan-3  CA   0.020
 GNQ  plan-3  N    0.020
 GNQ  plan-3  C11  0.020
 GNQ  plan-3  O3   0.020
 GNQ  plan-3  N3   0.020
 GNQ  plan-3  C15  0.020
 GNQ  plan-3  C12  0.020
 GNQ  plan-3  HN   0.020
 GNQ  plan-4  CA   0.020
 GNQ  plan-4  C    0.020
 GNQ  plan-4  O    0.020
 GNQ  plan-4  N2   0.020
 GNQ  plan-4  C9   0.020
 GNQ  plan-4  HN2  0.020
 GNQ  plan-5  C8   0.020
 GNQ  plan-5  N1   0.020
 GNQ  plan-5  C7   0.020
 GNQ  plan-5  HN1  0.020

