# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:06:13 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](NC(=O)c1ccc2[nH]nc(c3ccc(OC4CCN(C)CC4)cc3)c2c1)c5ccccc5Cl
#
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
 2QK  2QK  N-[(1R)-1-(2-chlorophenyl)propyl]-3-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-1H-indazole-5-carboxamide  ligand  67  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2QK
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
 2QK  C01  C   CH3   0  -0.668  -4.9311   0.9915   3.8002
 2QK  C02  C   CH2   0  -0.452  -5.6377   0.9062   2.4543
 2QK  C03  C   CH1   0  -0.114  -4.6759   0.9421   1.2637
 2QK  N04  N   NH1   0  -0.678  -3.8200  -0.2227   1.2925
 2QK  C05  C   C     0   0.554  -2.6690  -0.2810   0.5957
 2QK  O06  O   O     0  -0.481  -2.2656   0.6660  -0.0653
 2QK  C07  C   CR6   0  -0.044  -1.8995  -1.5570   0.6765
 2QK  C08  C   CR16  0  -0.309  -2.5035  -2.7889   1.0246
 2QK  C09  C   CR16  0  -0.283  -1.7872  -3.9588   1.0939
 2QK  C10  C   CR56  0   0.426  -0.4215  -3.8851   0.8013
 2QK  N11  N   NR15  0  -0.543   0.5516  -4.8177   0.8037
 2QK  N12  N   N     0  -0.249   1.7385  -4.3156   0.4585
 2QK  C13  C   CR5   0   0.213   1.5717  -3.0348   0.2231
 2QK  C14  C   CR6   0   0.043   2.6987  -2.1807  -0.1503
 2QK  C15  C   CR16  0  -0.274   3.9867  -2.4590   0.3170
 2QK  C16  C   CR16  0  -0.342   5.0565  -1.6545  -0.0175
 2QK  C17  C   CR6   0   0.390   4.8770  -0.5391  -0.8405
 2QK  O18  O   O2    0  -0.485   5.9814   0.1730  -1.1213
 2QK  C19  C   CH1   0  -0.024   5.8821   1.4796  -1.6921
 2QK  C20  C   CH2   0  -0.452   7.2959   1.8878  -2.0698
 2QK  C21  C   CH2   0  -0.277   8.1691   2.1226  -0.8456
 2QK  N22  N   NT    0  -0.413   7.5705   3.0986   0.0466
 2QK  C23  C   CH3   0  -0.515   8.4330   3.3815   1.1700
 2QK  C24  C   CH2   0  -0.270   6.2526   2.6818   0.4876
 2QK  C25  C   CH2   0  -0.478   5.3141   2.4786  -0.6918
 2QK  C26  C   CR16  0  -0.357   3.6015  -0.2582  -1.3254
 2QK  C27  C   CR16  0  -0.315   2.5338  -1.0753  -0.9803
 2QK  C28  C   CR56  0  -0.077   0.1996  -2.6801   0.4269
 2QK  C29  C   CR16  0  -0.375  -0.5530  -1.5068   0.3682
 2QK  C30  C   CR6   0   0.234  -5.4464   1.0433  -0.0373
 2QK  C31  C   CR16  0  -0.323  -5.8269  -0.1013  -0.7328
 2QK  C32  C   CR16  0  -0.228  -6.5633  -0.0305  -1.9050
 2QK  C33  C   CR16  0  -0.280  -6.9391   1.2050  -2.4127
 2QK  C34  C   CR16  0  -0.196  -6.5805   2.3618  -1.7389
 2QK  C35  C   CR6   0  -0.126  -5.8479   2.2675  -0.5645
 2QK  CL   CL  CL    0  -0.133  -5.4417   3.7480   0.2558
 2QK  H1   H   HCH3  0   0.240  -5.6552   1.0032   4.6142
 2QK  H2   H   HCH3  0   0.225  -4.2613   0.1477   3.9715
 2QK  H3   H   HCH3  0   0.228  -4.3366   1.9040   3.8700
 2QK  H4   H   HCH2  0   0.238  -6.2494   0.0003   2.3935
 2QK  H5   H   HCH2  0   0.250  -6.3278   1.7453   2.3524
 2QK  H6   H   HCH1  0   0.256  -4.0407   1.8256   1.3633
 2QK  H7   H   HNH1  0   0.409  -4.0855  -0.9891   1.8890
 2QK  H8   H   HCR6  0   0.260  -3.5664  -2.8391   1.2240
 2QK  H9   H   HCR6  0   0.280  -2.2633  -4.8928   1.3590
 2QK  H10  H   HNR5  0   0.421   0.4683  -5.7997   1.0109
 2QK  H11  H   HCR6  0   0.252   4.1494  -3.3081   0.9682
 2QK  H12  H   HCR6  0   0.262   6.0450  -1.8776   0.3644
 2QK  H13  H   HCH1  0   0.253   5.2602   1.4452  -2.5933
 2QK  H14  H   HCH2  0   0.246   7.7512   1.1344  -2.7162
 2QK  H15  H   HCH2  0   0.236   7.2339   2.8098  -2.6529
 2QK  H16  H   HCH2  0   0.192   8.3644   1.1660  -0.3316
 2QK  H17  H   HCH2  0   0.236   9.1424   2.5006  -1.1691
 2QK  H19  H   HCH3  0   0.189   8.6187   2.5023   1.8081
 2QK  H20  H   HCH3  0   0.231   9.3999   3.7464   0.8196
 2QK  H21  H   HCH3  0   0.230   7.9905   4.1579   1.7964
 2QK  H22  H   HCH2  0   0.192   6.2964   1.7591   1.0927
 2QK  H23  H   HCH2  0   0.236   5.8423   3.4570   1.1392
 2QK  H24  H   HCH2  0   0.240   5.1680   3.4287  -1.2125
 2QK  H25  H   HCH2  0   0.251   4.3314   2.1690  -0.3290
 2QK  H26  H   HCR6  0   0.281   3.4191   0.5812  -1.9824
 2QK  H27  H   HCR6  0   0.256   1.5612  -0.8443  -1.3955
 2QK  H28  H   HCR6  0   0.259  -0.0978  -0.5628   0.1016
 2QK  H29  H   HCR6  0   0.251  -5.5336  -1.0705  -0.3499
 2QK  H30  H   HCR6  0   0.262  -6.8391  -0.9401  -2.4215
 2QK  H31  H   HCR6  0   0.266  -7.5097   1.2747  -3.3291
 2QK  H32  H   HCR6  0   0.278  -6.8641   3.3317  -2.1242

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
 2QK  C23  N22  single    1.444  0.020  1.444
 2QK  N22  C24  single    1.451  0.020  1.451
 2QK  N22  C21  single    1.451  0.020  1.451
 2QK  C24  C25  single    1.521  0.020  1.521
 2QK  C25  C19  single    1.524  0.020  1.524
 2QK  C21  C20  single    1.522  0.020  1.522
 2QK  C20  C19  single    1.519  0.020  1.519
 2QK  C19  O18  single    1.429  0.020  1.429
 2QK  O18  C17  single    1.344  0.020  1.344
 2QK  C17  C26  aromatic  1.393  0.020  1.393
 2QK  C17  C16  aromatic  1.398  0.020  1.398
 2QK  C26  C27  aromatic  1.388  0.020  1.388
 2QK  C16  C15  aromatic  1.380  0.020  1.380
 2QK  C01  C02  single    1.523  0.020  1.523
 2QK  C27  C14  aromatic  1.392  0.020  1.392
 2QK  C15  C14  aromatic  1.398  0.020  1.398
 2QK  C14  C13  single    1.463  0.020  1.463
 2QK  C02  C03  single    1.531  0.020  1.531
 2QK  C03  N04  single    1.446  0.020  1.446
 2QK  C03  C30  single    1.515  0.020  1.515
 2QK  C13  C28  aromatic  1.432  0.020  1.432
 2QK  C13  N12  aromatic  1.313  0.020  1.313
 2QK  N04  C05  single    1.347  0.020  1.347
 2QK  C29  C28  aromatic  1.395  0.020  1.395
 2QK  C29  C07  aromatic  1.382  0.020  1.382
 2QK  C28  C10  aromatic  1.406  0.020  1.406
 2QK  N12  N11  aromatic  1.334  0.020  1.334
 2QK  C30  C31  aromatic  1.392  0.020  1.392
 2QK  C30  C35  aromatic  1.392  0.020  1.392
 2QK  C05  C07  single    1.492  0.020  1.492
 2QK  C05  O06  double    1.223  0.020  1.223
 2QK  C31  C32  aromatic  1.386  0.020  1.386
 2QK  C07  C08  aromatic  1.415  0.020  1.415
 2QK  CL   C35  single    1.741  0.020  1.741
 2QK  C35  C34  aromatic  1.387  0.020  1.387
 2QK  C10  N11  aromatic  1.348  0.020  1.348
 2QK  C10  C09  aromatic  1.399  0.020  1.399
 2QK  C32  C33  aromatic  1.388  0.020  1.388
 2QK  C08  C09  aromatic  1.373  0.020  1.373
 2QK  C34  C33  aromatic  1.386  0.020  1.386
 2QK  C01  H1   single    0.970  0.020  1.090
 2QK  C01  H2   single    0.970  0.020  1.090
 2QK  C01  H3   single    0.970  0.020  1.090
 2QK  C02  H4   single    0.970  0.020  1.090
 2QK  C02  H5   single    0.970  0.020  1.090
 2QK  C03  H6   single    0.970  0.020  1.090
 2QK  N04  H7   single    0.860  0.020  1.020
 2QK  C08  H8   single    0.930  0.020  1.080
 2QK  C09  H9   single    0.930  0.020  1.080
 2QK  N11  H10  single    0.860  0.020  1.020
 2QK  C15  H11  single    0.930  0.020  1.080
 2QK  C16  H12  single    0.930  0.020  1.080
 2QK  C19  H13  single    0.970  0.020  1.090
 2QK  C20  H14  single    0.970  0.020  1.090
 2QK  C20  H15  single    0.970  0.020  1.090
 2QK  C21  H16  single    0.970  0.020  1.090
 2QK  C21  H17  single    0.970  0.020  1.090
 2QK  C23  H19  single    0.970  0.020  1.090
 2QK  C23  H20  single    0.970  0.020  1.090
 2QK  C23  H21  single    0.970  0.020  1.090
 2QK  C24  H22  single    0.970  0.020  1.090
 2QK  C24  H23  single    0.970  0.020  1.090
 2QK  C25  H24  single    0.970  0.020  1.090
 2QK  C25  H25  single    0.970  0.020  1.090
 2QK  C26  H26  single    0.930  0.020  1.080
 2QK  C27  H27  single    0.930  0.020  1.080
 2QK  C29  H28  single    0.930  0.020  1.080
 2QK  C31  H29  single    0.930  0.020  1.080
 2QK  C32  H30  single    0.930  0.020  1.080
 2QK  C33  H31  single    0.930  0.020  1.080
 2QK  C34  H32  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
 2QK  H3   C01  H2   107.59  3.000
 2QK  H3   C01  H1   107.78  3.000
 2QK  H2   C01  H1   107.40  3.000
 2QK  H3   C01  C02  110.86  3.000
 2QK  H2   C01  C02  112.37  3.000
 2QK  H1   C01  C02  110.64  3.000
 2QK  H5   C02  H4   106.12  3.000
 2QK  H5   C02  C03  107.86  3.000
 2QK  H4   C02  C03  109.10  3.000
 2QK  H5   C02  C01  109.46  3.000
 2QK  H4   C02  C01  110.78  3.000
 2QK  C03  C02  C01  113.24  3.000
 2QK  H6   C03  C30  108.65  3.000
 2QK  H6   C03  N04  107.79  3.000
 2QK  C30  C03  N04  111.84  3.000
 2QK  H6   C03  C02  108.25  3.000
 2QK  C30  C03  C02  110.47  3.000
 2QK  N04  C03  C02  109.73  3.000
 2QK  H7   N04  C05  119.93  3.000
 2QK  H7   N04  C03  117.97  3.000
 2QK  C05  N04  C03  122.04  3.000
 2QK  C07  C05  O06  121.41  3.000
 2QK  O06  C05  N04  121.86  3.000
 2QK  C07  C05  N04  116.73  3.000
 2QK  C29  C07  C08  120.14  3.000
 2QK  C08  C07  C05  122.51  3.000
 2QK  C29  C07  C05  117.33  3.000
 2QK  H8   C08  C09  117.60  3.000
 2QK  H8   C08  C07  120.30  3.000
 2QK  C09  C08  C07  122.09  3.000
 2QK  H9   C09  C10  121.78  3.000
 2QK  H9   C09  C08  121.23  3.000
 2QK  C10  C09  C08  116.99  3.000
 2QK  C28  C10  N11  105.93  3.000
 2QK  N11  C10  C09  131.93  3.000
 2QK  C28  C10  C09  122.14  3.000
 2QK  H10  N11  N12  119.59  3.000
 2QK  H10  N11  C10  127.98  3.000
 2QK  N12  N11  C10  112.42  3.000
 2QK  C13  N12  N11  107.49  3.000
 2QK  C28  C13  C14  129.06  3.000
 2QK  C28  C13  N12  109.75  3.000
 2QK  C14  C13  N12  121.17  3.000
 2QK  C27  C14  C15  117.81  3.000
 2QK  C15  C14  C13  120.55  3.000
 2QK  C27  C14  C13  121.64  3.000
 2QK  H11  C15  C16  119.13  3.000
 2QK  H11  C15  C14  119.72  3.000
 2QK  C16  C15  C14  121.15  3.000
 2QK  H12  C16  C17  119.29  3.000
 2QK  H12  C16  C15  120.14  3.000
 2QK  C17  C16  C15  120.56  3.000
 2QK  C26  C17  O18  124.95  3.000
 2QK  C26  C17  C16  118.91  3.000
 2QK  O18  C17  C16  116.13  3.000
 2QK  C19  O18  C17  120.71  3.000
 2QK  H13  C19  C25  110.43  3.000
 2QK  H13  C19  C20  109.40  3.000
 2QK  C25  C19  C20  109.51  3.000
 2QK  H13  C19  O18  109.83  3.000
 2QK  C20  C19  O18  106.28  3.000
 2QK  C25  C19  O18  111.30  3.000
 2QK  H15  C20  H14  106.85  3.000
 2QK  H15  C20  C21  109.37  3.000
 2QK  H14  C20  C21  110.08  3.000
 2QK  H15  C20  C19  107.85  3.000
 2QK  H14  C20  C19  110.47  3.000
 2QK  C21  C20  C19  112.05  3.000
 2QK  H17  C21  H16  106.27  3.000
 2QK  H17  C21  N22  108.46  3.000
 2QK  H16  C21  N22  111.69  3.000
 2QK  H17  C21  C20  109.04  3.000
 2QK  H16  C21  C20  110.03  3.000
 2QK  N22  C21  C20  111.20  3.000
 2QK  C24  N22  C23  111.24  3.000
 2QK  C24  N22  C21  111.61  3.000
 2QK  C23  N22  C21  111.32  3.000
 2QK  H21  C23  H20  107.80  3.000
 2QK  H21  C23  H19  107.67  3.000
 2QK  H20  C23  H19  107.66  3.000
 2QK  H21  C23  N22  110.10  3.000
 2QK  H20  C23  N22  110.18  3.000
 2QK  H19  C23  N22  113.25  3.000
 2QK  H23  C24  H22  106.31  3.000
 2QK  H23  C24  C25  109.00  3.000
 2QK  H22  C24  C25  109.74  3.000
 2QK  H23  C24  N22  108.58  3.000
 2QK  H22  C24  N22  111.75  3.000
 2QK  C25  C24  N22  111.30  3.000
 2QK  H25  C25  H24  106.51  3.000
 2QK  H25  C25  C24  109.60  3.000
 2QK  H24  C25  C24  109.62  3.000
 2QK  H25  C25  C19  111.57  3.000
 2QK  H24  C25  C19  107.88  3.000
 2QK  C24  C25  C19  111.51  3.000
 2QK  H26  C26  C27  118.57  3.000
 2QK  H26  C26  C17  121.49  3.000
 2QK  C27  C26  C17  119.94  3.000
 2QK  H27  C27  C26  118.04  3.000
 2QK  H27  C27  C14  120.30  3.000
 2QK  C26  C27  C14  121.64  3.000
 2QK  C29  C28  C13  136.00  3.000
 2QK  C29  C28  C10  119.57  3.000
 2QK  C13  C28  C10  104.41  3.000
 2QK  H28  C29  C28  121.16  3.000
 2QK  H28  C29  C07  119.79  3.000
 2QK  C28  C29  C07  119.05  3.000
 2QK  C35  C30  C31  117.06  3.000
 2QK  C35  C30  C03  122.04  3.000
 2QK  C31  C30  C03  120.86  3.000
 2QK  H29  C31  C32  119.26  3.000
 2QK  H29  C31  C30  119.03  3.000
 2QK  C32  C31  C30  121.71  3.000
 2QK  H30  C32  C33  120.33  3.000
 2QK  H30  C32  C31  119.75  3.000
 2QK  C33  C32  C31  119.92  3.000
 2QK  H31  C33  C34  119.64  3.000
 2QK  H31  C33  C32  120.67  3.000
 2QK  C34  C33  C32  119.68  3.000
 2QK  H32  C34  C35  120.07  3.000
 2QK  H32  C34  C33  120.50  3.000
 2QK  C35  C34  C33  119.44  3.000
 2QK  CL   C35  C34  117.67  3.000
 2QK  C34  C35  C30  122.18  3.000
 2QK  CL   C35  C30  120.15  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
 2QK  CONST_01  C13  C28  C29  C07   180.00   0.0  0
 2QK  CONST_02  C10  C28  C29  C07     0.00   0.0  0
 2QK  CONST_03  C10  C09  C08  C07     0.00   0.0  0
 2QK  CONST_04  C28  C29  C07  C08     0.00   0.0  0
 2QK  CONST_05  C28  C10  C09  C08     0.00   0.0  0
 2QK  CONST_06  N11  C10  C09  C08   180.00   0.0  0
 2QK  CONST_07  C13  C28  C10  C09   180.00   0.0  0
 2QK  CONST_08  C29  C28  C10  C09     0.00   0.0  0
 2QK  CONST_09  N12  N11  C10  C09   180.00   0.0  0
 2QK  CONST_10  C29  C07  C08  C09     0.00   0.0  0
 2QK  CONST_11  C14  C13  C28  C10   180.00   0.0  0
 2QK  CONST_12  N12  C13  C28  C10     0.00   0.0  0
 2QK  CONST_13  C13  N12  N11  C10     0.00   0.0  0
 2QK  CONST_14  C14  C13  N12  N11   180.00   0.0  0
 2QK  CONST_15  C28  C13  N12  N11     0.00   0.0  0
 2QK  CONST_16  C13  C28  C10  N11     0.00   0.0  0
 2QK  CONST_17  C29  C28  C10  N11   180.00   0.0  0
 2QK  CONST_20  C29  C28  C13  N12   180.00   0.0  0
 2QK  CONST_21  C28  C10  N11  N12     0.00   0.0  0
 2QK  CONST_22  C26  C27  C14  C13   180.00   0.0  0
 2QK  CONST_23  C16  C15  C14  C13   180.00   0.0  0
 2QK  CONST_24  C17  C26  C27  C14     0.00   0.0  0
 2QK  CONST_25  C17  C16  C15  C14     0.00   0.0  0
 2QK  CONST_26  C29  C28  C13  C14     0.00   0.0  0
 2QK  CONST_27  C26  C17  C16  C15     0.00   0.0  0
 2QK  CONST_28  C26  C27  C14  C15     0.00   0.0  0
 2QK  CONST_30  C27  C26  C17  C16     0.00   0.0  0
 2QK  CONST_31  C27  C14  C15  C16     0.00   0.0  0
 2QK  CONST_33  C33  C32  C31  C30     0.00   0.0  0
 2QK  CONST_34  C33  C34  C35  C30     0.00   0.0  0
 2QK  CONST_35  C34  C35  C30  C31     0.00   0.0  0
 2QK  CONST_36  C34  C33  C32  C31     0.00   0.0  0
 2QK  CONST_37  C35  C30  C31  C32     0.00   0.0  0
 2QK  CONST_38  C35  C34  C33  C32     0.00   0.0  0
 2QK  CONST_39  C32  C31  C30  C03   180.00   0.0  0
 2QK  CONST_40  C34  C35  C30  C03   180.00   0.0  0
 2QK  CONST_41  C28  C29  C07  C05   180.00   0.0  0
 2QK  CONST_42  C09  C08  C07  C05   180.00   0.0  0
 2QK  CONST_43  O18  C17  C16  C15   180.00   0.0  0
 2QK  CONST_44  C27  C26  C17  O18   180.00   0.0  0
 2QK  CONST_45  CL   C35  C30  C31   180.00   0.0  0
 2QK  CONST_46  CL   C35  C34  C33   180.00   0.0  0
 2QK  CONST_47  H9   C09  C08  C07   180.00   0.0  0
 2QK  CONST_48  H28  C29  C07  C08   180.00   0.0  0
 2QK  CONST_49  H10  N11  C10  C09     0.00   0.0  0
 2QK  CONST_50  H8   C08  C09  C10   180.00   0.0  0
 2QK  CONST_51  H27  C27  C14  C13     0.00   0.0  0
 2QK  CONST_52  H11  C15  C14  C13     0.00   0.0  0
 2QK  CONST_53  H26  C26  C27  C14   180.00   0.0  0
 2QK  CONST_54  H12  C16  C15  C14   180.00   0.0  0
 2QK  CONST_55  H30  C32  C31  C30   180.00   0.0  0
 2QK  CONST_56  H32  C34  C35  C30   180.00   0.0  0
 2QK  CONST_57  H31  C33  C32  C31   180.00   0.0  0
 2QK  CONST_58  H29  C31  C32  C33   180.00   0.0  0
 2QK  CONST_59  C07  C05  N04  C03   180.00   0.0  0
 2QK  CONST_60  H7   N04  C05  C07     0.00   0.0  0
 2QK  CONST_61  O06  C05  N04  C03     0.00   0.0  0
 2QK  Var_01    N22  C24  C25  C19    56.14  30.0  1
 2QK  Var_02    N22  C21  C20  C19   -55.32  30.0  1
 2QK  Var_03    C24  N22  C21  C20    58.40  30.0  1
 2QK  Var_04    C25  C24  N22  C21   -59.03  30.0  1
 2QK  Var_05    C26  C17  O18  C19    15.34  30.0  2
 2QK  Var_06    C29  C07  C05  N04  -158.83  30.0  2
 2QK  Var_07    H19  C23  N22  C21   -62.64  30.0  3
 2QK  Var_08    H1   C01  C02  C03   177.71  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
 2QK  chir_01  C03  C02  N04  C30  negativ
 2QK  chir_02  C19  C25  C20  O18  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
 2QK  plan-1  C13  0.020
 2QK  plan-1  C14  0.020
 2QK  plan-1  C15  0.020
 2QK  plan-1  C16  0.020
 2QK  plan-1  C17  0.020
 2QK  plan-1  O18  0.020
 2QK  plan-1  C26  0.020
 2QK  plan-1  C27  0.020
 2QK  plan-1  H11  0.020
 2QK  plan-1  H12  0.020
 2QK  plan-1  H26  0.020
 2QK  plan-1  H27  0.020
 2QK  plan-2  C03  0.020
 2QK  plan-2  C30  0.020
 2QK  plan-2  C31  0.020
 2QK  plan-2  C32  0.020
 2QK  plan-2  C33  0.020
 2QK  plan-2  C34  0.020
 2QK  plan-2  C35  0.020
 2QK  plan-2  CL   0.020
 2QK  plan-2  H29  0.020
 2QK  plan-2  H30  0.020
 2QK  plan-2  H31  0.020
 2QK  plan-2  H32  0.020
 2QK  plan-3  C05  0.020
 2QK  plan-3  C07  0.020
 2QK  plan-3  C08  0.020
 2QK  plan-3  C09  0.020
 2QK  plan-3  C10  0.020
 2QK  plan-3  N11  0.020
 2QK  plan-3  N12  0.020
 2QK  plan-3  C13  0.020
 2QK  plan-3  C14  0.020
 2QK  plan-3  C28  0.020
 2QK  plan-3  C29  0.020
 2QK  plan-3  H8   0.020
 2QK  plan-3  H9   0.020
 2QK  plan-3  H10  0.020
 2QK  plan-3  H28  0.020
 2QK  plan-4  C03  0.020
 2QK  plan-4  N04  0.020
 2QK  plan-4  C05  0.020
 2QK  plan-4  O06  0.020
 2QK  plan-4  C07  0.020
 2QK  plan-4  H7   0.020

