# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 21:03:03 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
#
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
 QYQ  QYQ  ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide  ligand  65  38  .  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_QYQ
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
 QYQ  C1   C   CH1   0  -0.419   5.2497  -4.4237  23.5315
 QYQ  C3   C   CR6   0   0.380  12.1133  -1.5018  25.4878
 QYQ  C11  C   CR15  0  -0.533  12.4262   0.9998  27.9490
 QYQ  C12  C   CH1   0  -0.048  12.9073  -1.7806  24.2295
 QYQ  C14  C   CR6   0   0.338   9.2858  -3.5640  24.8411
 QYQ  C15  C   CR16  0  -0.326   8.9000  -4.8253  24.3729
 QYQ  C16  C   CR16  0  -0.264   7.6002  -5.0519  23.9711
 QYQ  C17  C   CR6   0   0.099   6.6309  -4.0484  24.0196
 QYQ  C18  C   CR16  0  -0.300   7.0227  -2.7949  24.4739
 QYQ  C19  C   CR16  0  -0.312   8.3289  -2.5501  24.8737
 QYQ  C23  C   CH3   0  -0.677  12.0990  -1.4158  22.9941
 QYQ  C24  C   CT    0   1.048   4.1105  -3.5275  23.9991
 QYQ  N2   N   N     0  -0.413  10.7492  -0.8466  27.8611
 QYQ  C4   C   CR6   0   0.144  11.0431  -2.2427  25.9195
 QYQ  C5   C   CR16  0  -0.076  10.4044  -1.8688  27.1365
 QYQ  N6   N   NH1   0  -0.790  10.5961  -3.3720  25.2426
 QYQ  C7   C   CR56  0   0.581  11.7906  -0.1211  27.4347
 QYQ  N8   N   N     0  -0.423  12.4731  -0.4521  26.2789
 QYQ  N9   N   N     0  -0.301  13.4845   0.3784  26.0294
 QYQ  C10  C   CR5   0   0.259  13.4428   1.2364  27.0342
 QYQ  CL1  CL  CL    0  -0.095  14.5903   2.4979  27.1052
 QYQ  N20  N   NT    0  -0.473   5.1980  -4.5700  22.0850
 QYQ  O21  O   O2    0  -0.482  13.2681  -3.1387  24.1606
 QYQ  F25  F   F     0  -0.299   2.9279  -4.0367  23.6377
 QYQ  F26  F   F     0  -0.304   4.1025  -3.4071  25.3306
 QYQ  F27  F   F     0  -0.309   4.1548  -2.2877  23.4882
 QYQ  O30  O   O     0  -0.481   4.2512  -6.6148  22.2845
 QYQ  C31  C   CH1   0  -0.411   4.5723  -5.8301  20.0630
 QYQ  C32  C   CH2   0  -0.438   4.8983  -7.2578  19.6196
 QYQ  C33  C   CH2   0  -0.622   4.8778  -7.3990  18.1032
 QYQ  S34  S   S     0   1.217   3.2609  -7.0187  17.4457
 QYQ  C35  C   CH2   0  -0.616   2.9808  -5.3922  18.1320
 QYQ  C36  C   CH2   0  -0.448   3.1573  -5.4000  19.6440
 QYQ  O37  O   OS    0  -0.682   3.3304  -6.9287  15.9868
 QYQ  O38  O   OS    0  -0.687   2.2898  -7.9452  18.0336
 QYQ  H1   H   HCH1  0   0.325   5.0158  -5.4048  23.9505
 QYQ  H2   H   HCR5  0   0.293  12.1818   1.5457  28.8434
 QYQ  H3   H   HCH1  0   0.274  13.8078  -1.1565  24.2502
 QYQ  H4   H   HCR6  0   0.269   9.6238  -5.6302  24.3375
 QYQ  H5   H   HCR6  0   0.260   7.3290  -6.0415  23.6222
 QYQ  H6   H   HCR6  0   0.259   6.3338  -1.9629  24.5131
 QYQ  H7   H   HCR6  0   0.277   8.5943  -1.5500  25.1902
 QYQ  H8   H   HCH3  0   0.249  14.5184  -4.5499  24.9024
 QYQ  H9   H   HCH3  0   0.223  15.1800  -2.9038  24.9454
 QYQ  H10  H   HCH3  0   0.217  13.9474  -3.4014  26.1222
 QYQ  H11  H   HCH3  0   0.250  11.7998  -0.3694  23.0399
 QYQ  H12  H   HCH3  0   0.256  12.7071  -1.5527  22.1002
 QYQ  H13  H   HCH3  0   0.240  11.2001  -2.0240  22.8999
 QYQ  H17  H   HCR6  0   0.296   9.5764  -2.4716  27.4954
 QYQ  H18  H   HNH1  0   0.402  11.2989  -3.9349  24.7887
 QYQ  H19  H   HCH1  0   0.280   5.2848  -5.1635  19.5734
 QYQ  H20  H   HCH2  0   0.262   4.2077  -7.9708  20.0702
 QYQ  H21  H   HCH2  0   0.281   5.8999  -7.5305  19.9566
 QYQ  H22  H   HCH2  0   0.325   5.1049  -8.4186  17.7856
 QYQ  H23  H   HCH2  0   0.303   5.5832  -6.7204  17.6200
 QYQ  H24  H   HCH2  0   0.304   3.6860  -4.7167  17.6442
 QYQ  H25  H   HCH2  0   0.327   1.9682  -5.1048  17.8421
 QYQ  H26  H   HCH2  0   0.281   2.9447  -4.3901  20.0009
 QYQ  H27  H   HCH2  0   0.268   2.4154  -6.0553  20.1048
 QYQ  C28  C   CH3   0  -0.563   5.7729  -3.5234  21.2504
 QYQ  C29  C   C     0   0.615   4.6706  -5.7150  21.5740
 QYQ  C22  C   CH3   0  -0.413  14.2752  -3.5046  25.0820
 QYQ  H14  H   HCH3  0   0.280   6.1926  -2.7451  21.8793
 QYQ  H15  H   HCH3  0   0.263   6.5891  -3.9009  20.6365
 QYQ  H16  H   HCH3  0   0.260   5.0281  -3.0597  20.6047

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
 QYQ  O37  S34  double    1.463  0.020  1.463
 QYQ  S34  C35  single    1.787  0.020  1.787
 QYQ  S34  C33  single    1.786  0.020  1.786
 QYQ  S34  O38  double    1.465  0.020  1.465
 QYQ  C35  C36  single    1.522  0.020  1.522
 QYQ  C33  C32  single    1.523  0.020  1.523
 QYQ  C36  C31  single    1.537  0.020  1.537
 QYQ  C32  C31  single    1.530  0.020  1.530
 QYQ  C31  C29  single    1.519  0.020  1.519
 QYQ  C28  N20  single    1.457  0.020  1.457
 QYQ  C29  N20  single    1.360  0.020  1.360
 QYQ  C29  O30  double    1.221  0.020  1.221
 QYQ  N20  C1   single    1.455  0.020  1.455
 QYQ  F27  C24  single    1.342  0.020  1.342
 QYQ  F25  C24  single    1.337  0.020  1.337
 QYQ  C23  C12  single    1.521  0.020  1.521
 QYQ  C1   C24  single    1.523  0.020  1.523
 QYQ  C1   C17  single    1.512  0.020  1.512
 QYQ  C16  C17  aromatic  1.396  0.020  1.396
 QYQ  C16  C15  aromatic  1.379  0.020  1.379
 QYQ  O21  C12  single    1.407  0.020  1.407
 QYQ  O21  C22  single    1.413  0.020  1.413
 QYQ  C24  F26  single    1.337  0.020  1.337
 QYQ  C17  C18  aromatic  1.390  0.020  1.390
 QYQ  C15  C14  aromatic  1.400  0.020  1.400
 QYQ  C12  C3   single    1.514  0.020  1.514
 QYQ  C18  C19  aromatic  1.388  0.020  1.388
 QYQ  C14  C19  aromatic  1.395  0.020  1.395
 QYQ  C14  N6   single    1.384  0.020  1.384
 QYQ  N6   C4   single    1.390  0.020  1.390
 QYQ  C3   C4   aromatic  1.371  0.020  1.371
 QYQ  C3   N8   aromatic  1.363  0.020  1.363
 QYQ  C4   C5   aromatic  1.424  0.020  1.424
 QYQ  N9   N8   aromatic  1.332  0.020  1.332
 QYQ  N9   C10  aromatic  1.322  0.020  1.322
 QYQ  N8   C7   aromatic  1.382  0.020  1.382
 QYQ  C5   N2   aromatic  1.299  0.020  1.299
 QYQ  C10  CL1  single    1.707  0.020  1.707
 QYQ  C10  C11  aromatic  1.388  0.020  1.388
 QYQ  C7   N2   aromatic  1.339  0.020  1.339
 QYQ  C7   C11  aromatic  1.387  0.020  1.387
 QYQ  C1   H1   single    0.970  0.020  1.090
 QYQ  C11  H2   single    0.930  0.020  1.080
 QYQ  C12  H3   single    0.970  0.020  1.090
 QYQ  C15  H4   single    0.930  0.020  1.080
 QYQ  C16  H5   single    0.930  0.020  1.080
 QYQ  C18  H6   single    0.930  0.020  1.080
 QYQ  C19  H7   single    0.930  0.020  1.080
 QYQ  C22  H8   single    0.970  0.020  1.090
 QYQ  C22  H9   single    0.970  0.020  1.090
 QYQ  C22  H10  single    0.970  0.020  1.090
 QYQ  C23  H11  single    0.970  0.020  1.090
 QYQ  C23  H12  single    0.970  0.020  1.090
 QYQ  C23  H13  single    0.970  0.020  1.090
 QYQ  C28  H14  single    0.970  0.020  1.090
 QYQ  C28  H15  single    0.970  0.020  1.090
 QYQ  C28  H16  single    0.970  0.020  1.090
 QYQ  C5   H17  single    0.930  0.020  1.080
 QYQ  N6   H18  single    0.860  0.020  1.020
 QYQ  C31  H19  single    0.970  0.020  1.090
 QYQ  C32  H20  single    0.970  0.020  1.090
 QYQ  C32  H21  single    0.970  0.020  1.090
 QYQ  C33  H22  single    0.970  0.020  1.090
 QYQ  C33  H23  single    0.970  0.020  1.090
 QYQ  C35  H24  single    0.970  0.020  1.090
 QYQ  C35  H25  single    0.970  0.020  1.090
 QYQ  C36  H26  single    0.970  0.020  1.090
 QYQ  C36  H27  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
 QYQ  H1   C1   N20  106.47  3.000
 QYQ  H1   C1   C24  104.52  3.000
 QYQ  N20  C1   C24  109.75  3.000
 QYQ  H1   C1   C17  107.14  3.000
 QYQ  C24  C1   C17  115.98  3.000
 QYQ  N20  C1   C17  112.23  3.000
 QYQ  N8   C3   C4   116.07  3.000
 QYQ  N8   C3   C12  119.07  3.000
 QYQ  C4   C3   C12  124.85  3.000
 QYQ  H2   C11  C10  128.89  3.000
 QYQ  H2   C11  C7   127.88  3.000
 QYQ  C10  C11  C7   103.23  3.000
 QYQ  H3   C12  O21  109.87  3.000
 QYQ  H3   C12  C23  108.39  3.000
 QYQ  O21  C12  C23  109.15  3.000
 QYQ  H3   C12  C3   108.08  3.000
 QYQ  O21  C12  C3   110.67  3.000
 QYQ  C23  C12  C3   110.63  3.000
 QYQ  N6   C14  C19  122.82  3.000
 QYQ  N6   C14  C15  118.89  3.000
 QYQ  C19  C14  C15  118.28  3.000
 QYQ  H4   C15  C16  119.88  3.000
 QYQ  H4   C15  C14  119.76  3.000
 QYQ  C16  C15  C14  120.36  3.000
 QYQ  H5   C16  C17  119.59  3.000
 QYQ  H5   C16  C15  118.66  3.000
 QYQ  C17  C16  C15  121.74  3.000
 QYQ  C18  C17  C16  117.64  3.000
 QYQ  C18  C17  C1   125.94  3.000
 QYQ  C16  C17  C1   116.40  3.000
 QYQ  H6   C18  C19  116.97  3.000
 QYQ  H6   C18  C17  121.77  3.000
 QYQ  C19  C18  C17  121.24  3.000
 QYQ  H7   C19  C18  118.57  3.000
 QYQ  H7   C19  C14  120.70  3.000
 QYQ  C18  C19  C14  120.72  3.000
 QYQ  H13  C23  H12  108.62  3.000
 QYQ  H13  C23  H11  108.26  3.000
 QYQ  H12  C23  H11  107.96  3.000
 QYQ  H13  C23  C12  112.02  3.000
 QYQ  H12  C23  C12  109.86  3.000
 QYQ  H11  C23  C12  110.02  3.000
 QYQ  F27  C24  F26  107.23  3.000
 QYQ  F26  C24  F25  107.34  3.000
 QYQ  F27  C24  F25  106.15  3.000
 QYQ  F26  C24  C1   111.30  3.000
 QYQ  F25  C24  C1   110.75  3.000
 QYQ  F27  C24  C1   113.72  3.000
 QYQ  C7   N2   C5   117.07  3.000
 QYQ  N6   C4   C5   119.01  3.000
 QYQ  C5   C4   C3   118.49  3.000
 QYQ  N6   C4   C3   122.44  3.000
 QYQ  H17  C5   C4   118.61  3.000
 QYQ  H17  C5   N2   117.07  3.000
 QYQ  C4   C5   N2   124.33  3.000
 QYQ  H18  N6   C4   116.65  3.000
 QYQ  H18  N6   C14  116.86  3.000
 QYQ  C4   N6   C14  123.94  3.000
 QYQ  N8   C7   N2   121.36  3.000
 QYQ  N2   C7   C11  132.54  3.000
 QYQ  N8   C7   C11  106.09  3.000
 QYQ  N9   N8   C7   112.47  3.000
 QYQ  C7   N8   C3   122.64  3.000
 QYQ  N9   N8   C3   124.88  3.000
 QYQ  C10  N9   N8   103.79  3.000
 QYQ  CL1  C10  N9   119.35  3.000
 QYQ  CL1  C10  C11  126.23  3.000
 QYQ  N9   C10  C11  114.42  3.000
 QYQ  C29  N20  C28  122.85  3.000
 QYQ  C29  N20  C1   118.16  3.000
 QYQ  C28  N20  C1   118.90  3.000
 QYQ  C22  O21  C12  113.63  3.000
 QYQ  H19  C31  C36  107.92  3.000
 QYQ  H19  C31  C32  107.50  3.000
 QYQ  C36  C31  C32  112.23  3.000
 QYQ  H19  C31  C29  110.96  3.000
 QYQ  C32  C31  C29  110.20  3.000
 QYQ  C36  C31  C29  108.04  3.000
 QYQ  H21  C32  H20  106.88  3.000
 QYQ  H21  C32  C33  107.26  3.000
 QYQ  H20  C32  C33  110.02  3.000
 QYQ  H21  C32  C31  109.82  3.000
 QYQ  H20  C32  C31  110.82  3.000
 QYQ  C33  C32  C31  111.85  3.000
 QYQ  H23  C33  H22  108.50  3.000
 QYQ  H23  C33  S34  106.83  3.000
 QYQ  H22  C33  S34  106.26  3.000
 QYQ  H23  C33  C32  111.99  3.000
 QYQ  H22  C33  C32  111.92  3.000
 QYQ  S34  C33  C32  111.04  3.000
 QYQ  O38  S34  O37  118.06  3.000
 QYQ  O38  S34  C35  108.50  3.000
 QYQ  O37  S34  C35  109.53  3.000
 QYQ  O38  S34  C33  108.51  3.000
 QYQ  C35  S34  C33  101.20  3.000
 QYQ  O37  S34  C33  109.70  3.000
 QYQ  H25  C35  H24  108.52  3.000
 QYQ  H25  C35  C36  111.88  3.000
 QYQ  H24  C35  C36  111.84  3.000
 QYQ  H25  C35  S34  106.44  3.000
 QYQ  H24  C35  S34  106.87  3.000
 QYQ  C36  C35  S34  111.01  3.000
 QYQ  H27  C36  H26  106.55  3.000
 QYQ  H27  C36  C35  110.09  3.000
 QYQ  H26  C36  C35  107.30  3.000
 QYQ  H27  C36  C31  110.03  3.000
 QYQ  H26  C36  C31  110.42  3.000
 QYQ  C35  C36  C31  112.27  3.000
 QYQ  H16  C28  H15  109.02  3.000
 QYQ  H16  C28  H14  107.62  3.000
 QYQ  H15  C28  H14  106.59  3.000
 QYQ  H16  C28  N20  112.06  3.000
 QYQ  H15  C28  N20  111.70  3.000
 QYQ  H14  C28  N20  109.63  3.000
 QYQ  C31  C29  O30  120.06  3.000
 QYQ  O30  C29  N20  122.34  3.000
 QYQ  C31  C29  N20  117.56  3.000
 QYQ  H10  C22  H9   108.30  3.000
 QYQ  H10  C22  H8   108.31  3.000
 QYQ  H9   C22  H8   108.78  3.000
 QYQ  H10  C22  O21  112.42  3.000
 QYQ  H9   C22  O21  111.44  3.000
 QYQ  H8   C22  O21  107.48  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
 QYQ  CONST_01  N2   C5   C4   C3      0.00   0.0  0
 QYQ  CONST_02  C10  N9   N8   C3    180.00   0.0  0
 QYQ  CONST_03  N2   C7   N8   C3      0.00   0.0  0
 QYQ  CONST_04  C11  C7   N8   C3    180.00   0.0  0
 QYQ  CONST_05  N8   N9   C10  C11     0.00   0.0  0
 QYQ  CONST_06  N9   N8   C7   C11     0.00   0.0  0
 QYQ  CONST_07  C5   N2   C7   C11   180.00   0.0  0
 QYQ  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 QYQ  CONST_09  C17  C18  C19  C14     0.00   0.0  0
 QYQ  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 QYQ  CONST_11  C18  C19  C14  C15     0.00   0.0  0
 QYQ  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 QYQ  CONST_13  C19  C14  C15  C16     0.00   0.0  0
 QYQ  CONST_14  N9   N8   C7   N2    180.00   0.0  0
 QYQ  CONST_15  C10  C11  C7   N2    180.00   0.0  0
 QYQ  CONST_16  N9   N8   C3   C4    180.00   0.0  0
 QYQ  CONST_17  C7   N8   C3   C4      0.00   0.0  0
 QYQ  CONST_18  C7   N2   C5   C4      0.00   0.0  0
 QYQ  CONST_19  N8   C3   C4   C5      0.00   0.0  0
 QYQ  CONST_20  N8   C7   N2   C5      0.00   0.0  0
 QYQ  CONST_21  C10  N9   N8   C7      0.00   0.0  0
 QYQ  CONST_22  N9   C10  C11  C7      0.00   0.0  0
 QYQ  CONST_23  C10  C11  C7   N8      0.00   0.0  0
 QYQ  CONST_24  C15  C16  C17  C1    180.00   0.0  0
 QYQ  CONST_25  C19  C18  C17  C1    180.00   0.0  0
 QYQ  CONST_26  C5   C4   C3   C12   180.00   0.0  0
 QYQ  CONST_27  N9   N8   C3   C12     0.00   0.0  0
 QYQ  CONST_28  C7   N8   C3   C12   180.00   0.0  0
 QYQ  CONST_29  N6   C14  C15  C16   180.00   0.0  0
 QYQ  CONST_30  N6   C14  C19  C18   180.00   0.0  0
 QYQ  CONST_31  N6   C4   C5   N2    180.00   0.0  0
 QYQ  CONST_32  N8   C3   C4   N6    180.00   0.0  0
 QYQ  CONST_33  CL1  C10  C11  C7    180.00   0.0  0
 QYQ  CONST_34  CL1  C10  N9   N8    180.00   0.0  0
 QYQ  CONST_35  H17  C5   C4   C3    180.00   0.0  0
 QYQ  CONST_36  H5   C16  C15  C14   180.00   0.0  0
 QYQ  CONST_37  H6   C18  C19  C14   180.00   0.0  0
 QYQ  CONST_38  H7   C19  C14  C15   180.00   0.0  0
 QYQ  CONST_39  H4   C15  C16  C17   180.00   0.0  0
 QYQ  CONST_40  H2   C11  C7   N2      0.00   0.0  0
 QYQ  CONST_41  C31  C29  N20  C1    180.00   0.0  0
 QYQ  CONST_42  C31  C29  N20  C28     0.00   0.0  0
 QYQ  CONST_43  O30  C29  N20  C1      0.00   0.0  0
 QYQ  CONST_44  O30  C29  N20  C28   180.00   0.0  0
 QYQ  Var_01    S34  C35  C36  C31    60.14  30.0  1
 QYQ  Var_02    S34  C33  C32  C31   -61.12  30.0  1
 QYQ  Var_03    C35  S34  C33  C32    54.30  30.0  1
 QYQ  Var_04    C36  C35  S34  C33   -53.77  30.0  1
 QYQ  Var_05    C14  N6   C4   C3   -127.17  30.0  2
 QYQ  Var_06    C4   N6   C14  C15  -169.26  30.0  2
 QYQ  Var_07    H14  C28  N20  C1      0.75  30.0  3
 QYQ  Var_08    H8   C22  O21  C12  -176.60  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
 QYQ  chir_01  C1   N20  C24  C17  positiv
 QYQ  chir_02  C12  C23  O21  C3   positiv
 QYQ  chir_03  C31  C36  C32  C29  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
 QYQ  plan-1  C1   0.020
 QYQ  plan-1  C14  0.020
 QYQ  plan-1  C15  0.020
 QYQ  plan-1  C16  0.020
 QYQ  plan-1  C17  0.020
 QYQ  plan-1  C18  0.020
 QYQ  plan-1  C19  0.020
 QYQ  plan-1  N6   0.020
 QYQ  plan-1  H4   0.020
 QYQ  plan-1  H5   0.020
 QYQ  plan-1  H6   0.020
 QYQ  plan-1  H7   0.020
 QYQ  plan-2  C3   0.020
 QYQ  plan-2  C11  0.020
 QYQ  plan-2  C12  0.020
 QYQ  plan-2  N2   0.020
 QYQ  plan-2  C4   0.020
 QYQ  plan-2  C5   0.020
 QYQ  plan-2  N6   0.020
 QYQ  plan-2  C7   0.020
 QYQ  plan-2  N8   0.020
 QYQ  plan-2  N9   0.020
 QYQ  plan-2  C10  0.020
 QYQ  plan-2  CL1  0.020
 QYQ  plan-2  H2   0.020
 QYQ  plan-2  H17  0.020
 QYQ  plan-3  C1   0.020
 QYQ  plan-3  N20  0.020
 QYQ  plan-3  O30  0.020
 QYQ  plan-3  C31  0.020
 QYQ  plan-3  C28  0.020
 QYQ  plan-3  C29  0.020

