# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 09:21:54 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC1CCN(CCCN2C(=O)CCc3ccccc23)CC1
#
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
 QJT  QJT  "1-[3-(4-butylpiperidin-1-yl)propyl]-3,4-dihydroquinolin-2-one"
  ligand  56  24  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QJT
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
 QJT  N1   N  NT    0  -0.419  21.3336  20.1171   -4.7659
 QJT  C4   C  CH2   0  -0.405  21.3828  16.3915   -2.5539
 QJT  C5   C  CH1   0  -0.229  20.9063  17.5248   -3.4594
 QJT  C6   C  CH2   0  -0.425  21.7643  17.6926   -4.7096
 QJT  C7   C  CH2   0  -0.281  21.3197  18.8874   -5.5401
 QJT  C8   C  CH2   0  -0.277  20.4553  19.9998   -3.6144
 QJT  C10  C  CH2   0  -0.254  20.9942  21.2763   -5.5691
 QJT  C13  C  C     0   0.524  22.6803  23.2889   -9.5015
 QJT  C15  C  CH2   0  -0.494  25.1464  23.6339   -9.6434
 QJT  C17  C  CR6   0   0.067  25.0920  24.1964   -8.2585
 QJT  C20  C  CR16  0  -0.258  26.1158  25.3225   -6.3782
 QJT  C21  C  CR16  0  -0.329  26.1813  24.8219   -7.6710
 QJT  C1   C  CH3   0  -0.665  23.0775  13.8874   -1.7236
 QJT  O1   O  O     0  -0.465  21.7272  22.7335  -10.0182
 QJT  C2   C  CH2   0  -0.423  21.6382  13.8679   -2.2226
 QJT  N2   N  NT    0  -0.586  22.7819  23.4482   -8.1437
 QJT  C3   C  CH2   0  -0.425  21.3001  15.0051   -3.1832
 QJT  C9   C  CH2   0  -0.420  20.8770  18.8537   -2.7105
 QJT  C11  C  CH2   0  -0.452  22.0974  21.6894   -6.5350
 QJT  C12  C  CH2   0  -0.330  21.7046  22.9476   -7.2978
 QJT  C14  C  CH2   0  -0.578  23.8079  23.8626  -10.3198
 QJT  C16  C  CR6   0   0.362  23.8921  24.0819   -7.5448
 QJT  C18  C  CR16  0  -0.316  23.8283  24.5804   -6.2440
 QJT  C19  C  CR16  0  -0.263  24.9329  25.1934   -5.6692
 QJT  H2   H  HCH2  0   0.209  22.4103  16.6044   -2.2394
 QJT  H3   H  HCH2  0   0.210  20.7787  16.3980   -1.6391
 QJT  H4   H  HCH1  0   0.202  19.8803  17.2994   -3.7835
 QJT  H5   H  HCH2  0   0.230  21.7220  16.7989   -5.3362
 QJT  H6   H  HCH2  0   0.208  22.8114  17.8244   -4.4144
 QJT  H7   H  HCH2  0   0.180  20.3107  18.6887   -5.9472
 QJT  H8   H  HCH2  0   0.235  21.9855  18.9903   -6.3984
 QJT  H9   H  HCH2  0   0.230  20.4858  20.9391   -3.0561
 QJT  H10  H  HCH2  0   0.179  19.4043  19.8508   -3.9231
 QJT  H11  H  HCH2  0   0.227  20.8124  22.1122   -4.8866
 QJT  H12  H  HCH2  0   0.188  20.0517  21.1244   -6.1247
 QJT  H13  H  HCH2  0   0.259  25.3615  22.5607   -9.6035
 QJT  H14  H  HCH2  0   0.268  25.9513  24.0936  -10.2170
 QJT  H15  H  HCR6  0   0.251  26.9763  25.8044   -5.9335
 QJT  H16  H  HCR6  0   0.250  27.0986  24.9115   -8.2410
 QJT  H17  H  HCH3  0   0.225  23.2915  13.0167   -1.1027
 QJT  H18  H  HCH3  0   0.214  23.7810  13.8785   -2.5587
 QJT  H19  H  HCH3  0   0.220  23.2908  14.7736   -1.1248
 QJT  H20  H  HCH2  0   0.208  20.9544  13.8978   -1.3682
 QJT  H21  H  HCH2  0   0.218  21.4496  12.9156   -2.7257
 QJT  H22  H  HCH2  0   0.213  20.2865  14.8534   -3.5689
 QJT  H23  H  HCH2  0   0.212  21.9661  14.9445   -4.0498
 QJT  H24  H  HCH2  0   0.208  21.8727  19.0646   -2.3049
 QJT  H25  H  HCH2  0   0.225  20.1932  18.7962   -1.8590
 QJT  H26  H  HCH2  0   0.238  22.3081  20.8991   -7.2592
 QJT  H27  H  HCH2  0   0.231  23.0161  21.8561   -5.9667
 QJT  H28  H  HCH2  0   0.252  21.3866  23.7347   -6.6127
 QJT  H29  H  HCH2  0   0.273  20.8493  22.7443   -7.9366
 QJT  H30  H  HCH2  0   0.276  23.6303  24.9366  -10.4423
 QJT  H31  H  HCH2  0   0.274  23.7717  23.4133  -11.3108
 QJT  H32  H  HCR6  0   0.269  22.9251  24.5057   -5.6555
 QJT  H33  H  HCR6  0   0.256  24.8561  25.5741   -4.6591

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
 QJT  C14  C15  single    1.517  0.020  1.517
 QJT  C14  C13  single    1.507  0.020  1.507
 QJT  O1   C13  double    1.218  0.020  1.218
 QJT  C15  C17  single    1.496  0.020  1.496
 QJT  C13  N2   single    1.371  0.020  1.371
 QJT  C17  C21  aromatic  1.387  0.020  1.387
 QJT  C17  C16  aromatic  1.401  0.020  1.401
 QJT  N2   C16  single    1.412  0.020  1.412
 QJT  N2   C12  single    1.458  0.020  1.458
 QJT  C21  C20  aromatic  1.388  0.020  1.388
 QJT  C16  C18  aromatic  1.395  0.020  1.395
 QJT  C12  C11  single    1.523  0.020  1.523
 QJT  C11  C10  single    1.523  0.020  1.523
 QJT  C20  C19  aromatic  1.385  0.020  1.385
 QJT  C18  C19  aromatic  1.388  0.020  1.388
 QJT  C10  N1   single    1.451  0.020  1.451
 QJT  C7   N1   single    1.453  0.020  1.453
 QJT  C7   C6   single    1.521  0.020  1.521
 QJT  N1   C8   single    1.453  0.020  1.453
 QJT  C6   C5   single    1.526  0.020  1.526
 QJT  C8   C9   single    1.519  0.020  1.519
 QJT  C5   C9   single    1.526  0.020  1.526
 QJT  C5   C4   single    1.527  0.020  1.527
 QJT  C3   C4   single    1.525  0.020  1.525
 QJT  C3   C2   single    1.527  0.020  1.527
 QJT  C2   C1   single    1.523  0.020  1.523
 QJT  C4   H2   single    0.970  0.020  1.090
 QJT  C4   H3   single    0.970  0.020  1.090
 QJT  C5   H4   single    0.970  0.020  1.090
 QJT  C6   H5   single    0.970  0.020  1.090
 QJT  C6   H6   single    0.970  0.020  1.090
 QJT  C7   H7   single    0.970  0.020  1.090
 QJT  C7   H8   single    0.970  0.020  1.090
 QJT  C8   H9   single    0.970  0.020  1.090
 QJT  C8   H10  single    0.970  0.020  1.090
 QJT  C10  H11  single    0.970  0.020  1.090
 QJT  C10  H12  single    0.970  0.020  1.090
 QJT  C15  H13  single    0.970  0.020  1.090
 QJT  C15  H14  single    0.970  0.020  1.090
 QJT  C20  H15  single    0.930  0.020  1.080
 QJT  C21  H16  single    0.930  0.020  1.080
 QJT  C1   H17  single    0.970  0.020  1.090
 QJT  C1   H18  single    0.970  0.020  1.090
 QJT  C1   H19  single    0.970  0.020  1.090
 QJT  C2   H20  single    0.970  0.020  1.090
 QJT  C2   H21  single    0.970  0.020  1.090
 QJT  C3   H22  single    0.970  0.020  1.090
 QJT  C3   H23  single    0.970  0.020  1.090
 QJT  C9   H24  single    0.970  0.020  1.090
 QJT  C9   H25  single    0.970  0.020  1.090
 QJT  C11  H26  single    0.970  0.020  1.090
 QJT  C11  H27  single    0.970  0.020  1.090
 QJT  C12  H28  single    0.970  0.020  1.090
 QJT  C12  H29  single    0.970  0.020  1.090
 QJT  C14  H30  single    0.970  0.020  1.090
 QJT  C14  H31  single    0.970  0.020  1.090
 QJT  C18  H32  single    0.930  0.020  1.080
 QJT  C19  H33  single    0.930  0.020  1.080

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
 QJT  C10  N1   C8   111.22  3.000
 QJT  C8   N1   C7   110.37  3.000
 QJT  C10  N1   C7   112.27  3.000
 QJT  H3   C4   H2   106.03  3.000
 QJT  H3   C4   C3   108.65  3.000
 QJT  H2   C4   C3   110.25  3.000
 QJT  H3   C4   C5   108.57  3.000
 QJT  H2   C4   C5   108.59  3.000
 QJT  C3   C4   C5   114.41  3.000
 QJT  H4   C5   C9   107.78  3.000
 QJT  H4   C5   C6   107.81  3.000
 QJT  C9   C5   C6   108.50  3.000
 QJT  H4   C5   C4   108.30  3.000
 QJT  C9   C5   C4   111.19  3.000
 QJT  C6   C5   C4   113.09  3.000
 QJT  H6   C6   H5   106.86  3.000
 QJT  H6   C6   C7   109.38  3.000
 QJT  H5   C6   C7   108.55  3.000
 QJT  H6   C6   C5   109.26  3.000
 QJT  H5   C6   C5   110.99  3.000
 QJT  C7   C6   C5   111.68  3.000
 QJT  H8   C7   H7   106.50  3.000
 QJT  H8   C7   C6   108.97  3.000
 QJT  H7   C7   C6   109.06  3.000
 QJT  H8   C7   N1   109.48  3.000
 QJT  H7   C7   N1   110.90  3.000
 QJT  C6   C7   N1   111.77  3.000
 QJT  H10  C8   H9   106.56  3.000
 QJT  H10  C8   C9   109.17  3.000
 QJT  H9   C8   C9   109.67  3.000
 QJT  H10  C8   N1   111.36  3.000
 QJT  H9   C8   N1   108.57  3.000
 QJT  C9   C8   N1   111.38  3.000
 QJT  H12  C10  H11  106.08  3.000
 QJT  H12  C10  C11  109.65  3.000
 QJT  H11  C10  C11  107.98  3.000
 QJT  H12  C10  N1   111.60  3.000
 QJT  H11  C10  N1   107.70  3.000
 QJT  C11  C10  N1   113.48  3.000
 QJT  C14  C13  N2   115.99  3.000
 QJT  N2   C13  O1   122.08  3.000
 QJT  C14  C13  O1   121.92  3.000
 QJT  H14  C15  H13  106.70  3.000
 QJT  H14  C15  C14  110.69  3.000
 QJT  H13  C15  C14  109.71  3.000
 QJT  H14  C15  C17  110.82  3.000
 QJT  H13  C15  C17  109.99  3.000
 QJT  C14  C15  C17  108.91  3.000
 QJT  C16  C17  C21  119.60  3.000
 QJT  C16  C17  C15  118.17  3.000
 QJT  C21  C17  C15  122.23  3.000
 QJT  H15  C20  C19  120.69  3.000
 QJT  H15  C20  C21  120.40  3.000
 QJT  C19  C20  C21  118.91  3.000
 QJT  H16  C21  C20  120.00  3.000
 QJT  H16  C21  C17  118.65  3.000
 QJT  C20  C21  C17  121.35  3.000
 QJT  H19  C1   H18  107.49  3.000
 QJT  H19  C1   H17  107.33  3.000
 QJT  H18  C1   H17  107.60  3.000
 QJT  H19  C1   C2   112.03  3.000
 QJT  H18  C1   C2   110.98  3.000
 QJT  H17  C1   C2   111.20  3.000
 QJT  H21  C2   H20  105.97  3.000
 QJT  H21  C2   C3   108.73  3.000
 QJT  H20  C2   C3   109.41  3.000
 QJT  H21  C2   C1   108.96  3.000
 QJT  H20  C2   C1   109.52  3.000
 QJT  C3   C2   C1   113.94  3.000
 QJT  C16  N2   C12  119.28  3.000
 QJT  C12  N2   C13  118.68  3.000
 QJT  C16  N2   C13  122.05  3.000
 QJT  H23  C3   H22  106.06  3.000
 QJT  H23  C3   C2   108.79  3.000
 QJT  H22  C3   C2   108.87  3.000
 QJT  H23  C3   C4   110.13  3.000
 QJT  H22  C3   C4   108.76  3.000
 QJT  C2   C3   C4   113.93  3.000
 QJT  H25  C9   H24  106.87  3.000
 QJT  H25  C9   C8   109.22  3.000
 QJT  H24  C9   C8   109.10  3.000
 QJT  H25  C9   C5   110.39  3.000
 QJT  H24  C9   C5   109.39  3.000
 QJT  C8   C9   C5   111.74  3.000
 QJT  H27  C11  H26  107.03  3.000
 QJT  H27  C11  C12  110.56  3.000
 QJT  H26  C11  C12  108.38  3.000
 QJT  H27  C11  C10  108.68  3.000
 QJT  H26  C11  C10  111.34  3.000
 QJT  C12  C11  C10  110.78  3.000
 QJT  H29  C12  H28  105.95  3.000
 QJT  H29  C12  C11  110.05  3.000
 QJT  H28  C12  C11  110.90  3.000
 QJT  H29  C12  N2   107.74  3.000
 QJT  H28  C12  N2   109.39  3.000
 QJT  C11  C12  N2   112.55  3.000
 QJT  H31  C14  H30  107.30  3.000
 QJT  H31  C14  C15  111.90  3.000
 QJT  H30  C14  C15  109.91  3.000
 QJT  H31  C14  C13  108.20  3.000
 QJT  H30  C14  C13  108.22  3.000
 QJT  C15  C14  C13  111.15  3.000
 QJT  C18  C16  N2   121.35  3.000
 QJT  C18  C16  C17  119.02  3.000
 QJT  N2   C16  C17  119.62  3.000
 QJT  H32  C18  C19  118.04  3.000
 QJT  H32  C18  C16  121.44  3.000
 QJT  C19  C18  C16  120.52  3.000
 QJT  H33  C19  C18  119.04  3.000
 QJT  H33  C19  C20  120.37  3.000
 QJT  C18  C19  C20  120.59  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
 QJT  CONST_01  C19  C20  C21  C17     0.00   0.0  0
 QJT  CONST_02  C19  C18  C16  C17     0.00   0.0  0
 QJT  CONST_03  C16  C17  C21  C20     0.00   0.0  0
 QJT  CONST_04  C16  C18  C19  C20     0.00   0.0  0
 QJT  CONST_05  C18  C16  C17  C21     0.00   0.0  0
 QJT  CONST_06  C18  C19  C20  C21     0.00   0.0  0
 QJT  CONST_07  C16  N2   C13  C14     0.00   0.0  0
 QJT  CONST_08  C16  N2   C13  O1    180.00   0.0  0
 QJT  CONST_09  C14  C13  N2   C12   180.00   0.0  0
 QJT  CONST_10  H16  C21  C17  C15     0.00   0.0  0
 QJT  CONST_11  H15  C20  C21  C17   180.00   0.0  0
 QJT  CONST_12  H32  C18  C16  C17   180.00   0.0  0
 QJT  CONST_13  H32  C18  C19  C20   180.00   0.0  0
 QJT  CONST_14  H33  C19  C20  C21   180.00   0.0  0
 QJT  CONST_15  H32  C18  C16  N2      0.00   0.0  0
 QJT  CONST_16  H16  C21  C17  C16   180.00   0.0  0
 QJT  CONST_17  H33  C19  C18  C16   180.00   0.0  0
 QJT  CONST_18  H15  C20  C19  C18   180.00   0.0  0
 QJT  CONST_19  H16  C21  C20  C19   180.00   0.0  0
 QJT  CONST_20  C12  N2   C13  O1      0.00   0.0  0
 QJT  Var_01    C5   C6   C7   N1     56.59  30.0  1
 QJT  Var_02    C5   C9   C8   N1    -57.45  30.0  1
 QJT  Var_03    C8   N1   C7   C6    -58.99  30.0  1
 QJT  Var_04    C9   C8   N1   C7     59.30  30.0  1
 QJT  Var_05    C17  C15  C14  C13   -55.18  30.0  1
 QJT  Var_06    C17  C16  N2   C13   -19.66  30.0  1
 QJT  Var_07    C18  C16  N2   C13   161.39  30.0  1
 QJT  Var_08    N2   C13  C14  C15    39.43  30.0  1
 QJT  Var_09    C14  C15  C17  C21  -143.25  30.0  1
 QJT  Var_10    C16  C17  C15  C14    36.63  30.0  1
 QJT  Var_11    C10  N1   C7   C6    176.30  30.0  1
 QJT  Var_12    C9   C8   N1   C10  -175.39  30.0  1
 QJT  Var_13    O1   C13  C14  C15  -141.56  30.0  1
 QJT  Var_14    C12  N2   C16  C17   160.48  30.0  1
 QJT  Var_15    C18  C16  N2   C12   -18.47  30.0  1
 QJT  Var_16    H5   C6   C7   N1    179.28  30.0  1
 QJT  Var_17    H6   C6   C7   N1    -64.48  30.0  1
 QJT  Var_18    H24  C9   C8   N1     63.63  30.0  1
 QJT  Var_19    H25  C9   C8   N1   -179.89  30.0  1
 QJT  Var_20    H7   C7   C6   C5    -66.39  30.0  1
 QJT  Var_21    H8   C7   C6   C5    177.73  30.0  1
 QJT  Var_22    H9   C8   C9   C5   -177.67  30.0  1
 QJT  Var_23    H10  C8   C9   C5     65.93  30.0  1
 QJT  Var_24    H9   C8   N1   C7   -179.84  30.0  1
 QJT  Var_25    H10  C8   N1   C7    -62.83  30.0  1
 QJT  Var_26    H7   C7   N1   C8     62.94  30.0  1
 QJT  Var_27    H8   C7   N1   C8   -179.83  30.0  1
 QJT  Var_28    H13  C15  C14  C13    65.25  30.0  1
 QJT  Var_29    H14  C15  C14  C13  -177.25  30.0  1
 QJT  Var_30    H30  C14  C15  C17    64.60  30.0  1
 QJT  Var_31    H31  C14  C15  C17  -176.28  30.0  1
 QJT  Var_32    H13  C15  C17  C21    96.49  30.0  1
 QJT  Var_33    H14  C15  C17  C21   -21.25  30.0  1
 QJT  Var_34    H30  C14  C13  N2    -81.36  30.0  1
 QJT  Var_35    H31  C14  C13  N2    162.67  30.0  1
 QJT  Var_36    H13  C15  C17  C16   -83.64  30.0  1
 QJT  Var_37    H14  C15  C17  C16   158.62  30.0  1
 QJT  Var_38    C11  C10  N1   C7    -72.69  30.0  2
 QJT  Var_39    C11  C10  N1   C8    163.07  30.0  2
 QJT  Var_40    C11  C12  N2   C13   106.87  30.0  3
 QJT  Var_41    C16  N2   C12  C11   -73.27  30.0  1
 QJT  Var_42    H11  C10  N1   C7    167.85  30.0  2
 QJT  Var_43    H12  C10  N1   C7     51.80  30.0  2
 QJT  Var_44    H11  C10  N1   C8     43.61  30.0  2
 QJT  Var_45    H12  C10  N1   C8    -72.44  30.0  2
 QJT  Var_46    H7   C7   N1   C10   -61.77  30.0  1
 QJT  Var_47    H8   C7   N1   C10    55.46  30.0  1
 QJT  Var_48    H9   C8   N1   C10   -54.53  30.0  1
 QJT  Var_49    H10  C8   N1   C10    62.48  30.0  1
 QJT  Var_50    H28  C12  N2   C13  -129.37  30.0  3
 QJT  Var_51    H29  C12  N2   C13   -14.64  30.0  3
 QJT  Var_52    H30  C14  C13  O1     97.65  30.0  1
 QJT  Var_53    H31  C14  C13  O1    -18.32  30.0  1
 QJT  Var_54    H28  C12  N2   C16    50.49  30.0  3
 QJT  Var_55    H29  C12  N2   C16   165.23  30.0  3
 QJT  Var_56    C12  C11  C10  N1   -177.31  30.0  1
 QJT  Var_57    C2   C3   C4   C5   -173.89  30.0  3
 QJT  Var_58    N2   C12  C11  C10   174.70  30.0  2
 QJT  Var_59    H26  C11  C10  N1     61.99  30.0  1
 QJT  Var_60    H27  C11  C10  N1    -55.65  30.0  1
 QJT  Var_61    H22  C3   C4   C5    -52.26  30.0  3
 QJT  Var_62    H23  C3   C4   C5     63.57  30.0  3
 QJT  Var_63    H26  C11  C12  N2    -62.86  30.0  3
 QJT  Var_64    H27  C11  C12  N2     54.15  30.0  3
 QJT  Var_65    C1   C2   C3   C4    -64.26  30.0  3
 QJT  Var_66    H20  C2   C3   C4     58.70  30.0  3
 QJT  Var_67    H21  C2   C3   C4    174.01  30.0  3
 QJT  Var_68    H28  C12  C11  C10    51.79  30.0  2
 QJT  Var_69    H29  C12  C11  C10   -65.12  30.0  2
 QJT  Var_70    H22  C3   C2   C1    174.17  30.0  2
 QJT  Var_71    H23  C3   C2   C1     59.01  30.0  2
 QJT  Var_72    H2   C4   C3   C2     63.39  30.0  3
 QJT  Var_73    H3   C4   C3   C2    -52.41  30.0  3
 QJT  Var_74    H17  C1   C2   C3   -175.70  30.0  3
 QJT  Var_75    H18  C1   C2   C3    -55.96  30.0  3
 QJT  Var_76    H19  C1   C2   C3     64.20  30.0  3
 QJT  Var_77    H11  C10  C11  C12   -58.01  30.0  3
 QJT  Var_78    H12  C10  C11  C12    57.15  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
 QJT  chir_01  C5  C6  C9  C4  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
 QJT  plan-1  C13  0.020
 QJT  plan-1  O1   0.020
 QJT  plan-1  N2   0.020
 QJT  plan-1  C12  0.020
 QJT  plan-1  C14  0.020
 QJT  plan-1  C16  0.020
 QJT  plan-2  C15  0.020
 QJT  plan-2  C17  0.020
 QJT  plan-2  C20  0.020
 QJT  plan-2  C21  0.020
 QJT  plan-2  N2   0.020
 QJT  plan-2  C16  0.020
 QJT  plan-2  C18  0.020
 QJT  plan-2  C19  0.020
 QJT  plan-2  H15  0.020
 QJT  plan-2  H16  0.020
 QJT  plan-2  H32  0.020
 QJT  plan-2  H33  0.020

