# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 04:39:15 2021
#   Inital geometry file: a 164 line input string
#   Ligand name: 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3
#
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
 QKP  QKP  2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one  ligand  69  35  .  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_QKP
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
 QKP  C14  C  CR6   0   0.286  -13.0498  -11.3459   5.1394
 QKP  C11  C  CR6   0   0.051  -13.0589   -9.2031   3.3733
 QKP  C10  C  CR6   0   0.399  -12.4335   -4.9149  -0.2521
 QKP  C12  C  CR16  0  -0.354  -12.0507  -10.1660   3.3095
 QKP  C13  C  CR6   0   0.030  -12.0378  -11.2456   4.1804
 QKP  C01  C  CR66  0   0.427  -11.7011   -6.8037   1.0282
 QKP  C02  C  CR66  0  -0.280  -12.7493   -5.9577   0.6626
 QKP  C03  C  CR6   0   0.480  -14.0827   -6.1942   1.2226
 QKP  C04  C  CR16  0  -0.538  -14.1547   -7.3173   2.1382
 QKP  C05  C  CR6   0   0.408  -13.0793   -8.0652   2.4491
 QKP  C07  C  CR16  0  -0.520  -10.4029   -6.6836   0.5471
 QKP  C08  C  CR6   0   0.429  -10.1374   -5.6615  -0.3478
 QKP  C09  C  CR16  0  -0.508  -11.1506   -4.7773  -0.7445
 QKP  C15  C  CR6   0   0.069  -14.0700  -10.3956   5.2313
 QKP  C16  C  CR16  0  -0.388  -14.0513   -9.3300   4.3415
 QKP  C17  C  CH3   0  -0.756  -15.1492  -10.4961   6.2679
 QKP  C18  C  CH3   0  -0.714  -10.9504  -12.2777   4.1190
 QKP  C21  C  CH1   0  -0.011  -13.4991  -14.5922   6.7157
 QKP  C22  C  CH2   0  -0.299  -13.6757  -14.1800   8.1780
 QKP  C25  C  CH2   0  -0.291  -16.0937  -14.2107   8.4226
 QKP  C26  C  CH2   0  -0.282  -17.3032  -13.3347   8.6833
 QKP  C28  C  CH2   0  -0.289  -15.9819  -11.8965  10.0303
 QKP  C29  C  CH2   0  -0.284  -14.7703  -12.7696   9.7688
 QKP  C34  C  CH3   0  -0.445  -13.1669   -3.0344  -1.4933
 QKP  N24  N  NT    0  -0.413  -14.8735  -13.4276   8.4801
 QKP  N27  N  NT    0  -0.410  -17.2021  -12.6739   9.9681
 QKP  O06  O  O     0  -0.471  -11.8809   -7.8172   1.9013
 QKP  O19  O  O2    0  -0.489  -12.9877  -12.3779   6.0225
 QKP  O23  O  OH1   0  -0.670  -14.2942  -15.6931   6.3230
 QKP  O31  O  O2    0  -0.460   -8.9386   -5.4356  -0.8893
 QKP  O35  O  O     0  -0.447  -15.0782   -5.5301   0.9594
 QKP  H1   H  HCR6  0   0.256  -11.2689  -10.0926   2.5649
 QKP  H2   H  HCR6  0   0.275  -15.1188   -7.5548   2.5654
 QKP  H5   H  HCR6  0   0.299   -9.6503   -7.3832   0.8819
 QKP  H6   H  HCR6  0   0.296  -10.8951   -3.9921  -1.4422
 QKP  H7   H  HCR6  0   0.256  -14.8222   -8.5749   4.4329
 QKP  H8   H  HCH3  0   0.247  -16.0080  -11.0567   5.8914
 QKP  H9   H  HCH3  0   0.271  -14.8119  -11.0124   7.1641
 QKP  H10  H  HCH3  0   0.249  -15.5088   -9.5068   6.5489
 QKP  H11  H  HCH3  0   0.250  -10.3539  -12.2823   5.0322
 QKP  H12  H  HCH3  0   0.246  -11.3498  -13.2852   3.9931
 QKP  H13  H  HCH3  0   0.247  -10.2779  -12.0841   3.2849
 QKP  H14  H  HCH2  0   0.236  -14.8915  -13.1934   5.8416
 QKP  H15  H  HCH2  0   0.233  -13.6770  -13.8286   4.7133
 QKP  H16  H  HCH1  0   0.221  -12.4341  -14.8397   6.5929
 QKP  H17  H  HCH2  0   0.206  -13.5840  -15.0854   8.8072
 QKP  H18  H  HCH2  0   0.239  -12.8194  -13.5545   8.4402
 QKP  H20  H  HCH2  0   0.186  -16.0755  -15.0360   9.1575
 QKP  H21  H  HCH2  0   0.188  -17.4024  -12.6051   7.8588
 QKP  H22  H  HCH2  0   0.231  -18.2022  -13.9564   8.6711
 QKP  H23  H  HCH2  0   0.233  -15.8918  -11.4475  11.0228
 QKP  H24  H  HCH2  0   0.193  -15.9935  -11.0674   9.3001
 QKP  H25  H  HCH2  0   0.191  -14.6672  -13.4995  10.5915
 QKP  H26  H  HCH2  0   0.234  -13.8753  -12.1433   9.7783
 QKP  H27  H  HCH3  0   0.232  -18.2830  -11.4049  11.2279
 QKP  H28  H  HCH3  0   0.189  -18.5019  -11.0484   9.5071
 QKP  H29  H  HCH3  0   0.231  -19.2653  -12.4747  10.2288
 QKP  H33  H  HCH3  0   0.267  -14.1108   -2.5127  -1.6265
 QKP  H34  H  HCH3  0   0.235  -12.4291   -2.3356  -1.0922
 QKP  H35  H  HCH3  0   0.235  -12.8223   -3.3976  -2.4642
 QKP  H38  H  HOH1  0   0.454  -14.1310  -16.4164   6.9363
 QKP  O33  O  O2    0  -0.439  -13.4281   -4.0976  -0.5947
 QKP  C20  C  CH2   0  -0.172  -13.8400  -13.4789   5.7396
 QKP  C32  C  CH3   0  -0.443   -7.8589   -6.2867  -0.5436
 QKP  H19  H  HCH2  0   0.243  -16.1974  -14.6618   7.4378
 QKP  C30  C  CH3   0  -0.518  -18.3637  -11.8600  10.2392
 QKP  H30  H  HCH3  0   0.268   -6.9991   -5.9321  -1.1052
 QKP  H31  H  HCH3  0   0.237   -7.6306   -6.2357   0.5233
 QKP  H32  H  HCH3  0   0.237   -8.0585   -7.3248  -0.8181

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
 QKP  C34  O33  single    1.416  0.020  1.416
 QKP  O31  C08  single    1.335  0.020  1.335
 QKP  O31  C32  single    1.418  0.020  1.418
 QKP  O33  C10  single    1.332  0.020  1.332
 QKP  C09  C10  aromatic  1.381  0.020  1.381
 QKP  C09  C08  aromatic  1.402  0.020  1.402
 QKP  C10  C02  aromatic  1.423  0.020  1.423
 QKP  C08  C07  aromatic  1.384  0.020  1.384
 QKP  C07  C01  aromatic  1.390  0.020  1.390
 QKP  C02  C01  aromatic  1.396  0.020  1.396
 QKP  C02  C03  single    1.465  0.020  1.465
 QKP  O35  C03  double    1.225  0.020  1.225
 QKP  C01  O06  single    1.350  0.020  1.350
 QKP  C03  C04  single    1.451  0.020  1.451
 QKP  O06  C05  single    1.341  0.020  1.341
 QKP  C04  C05  double    1.346  0.020  1.346
 QKP  C05  C11  single    1.466  0.020  1.466
 QKP  C11  C12  aromatic  1.396  0.020  1.396
 QKP  C11  C16  aromatic  1.392  0.020  1.392
 QKP  C12  C13  aromatic  1.387  0.020  1.387
 QKP  C16  C15  aromatic  1.388  0.020  1.388
 QKP  C13  C18  single    1.500  0.020  1.500
 QKP  C13  C14  aromatic  1.398  0.020  1.398
 QKP  C15  C14  aromatic  1.397  0.020  1.397
 QKP  C15  C17  single    1.500  0.020  1.500
 QKP  C14  O19  single    1.360  0.020  1.360
 QKP  O23  C21  single    1.414  0.020  1.414
 QKP  C20  O19  single    1.421  0.020  1.421
 QKP  C20  C21  single    1.519  0.020  1.519
 QKP  C21  C22  single    1.529  0.020  1.529
 QKP  C22  N24  single    1.446  0.020  1.446
 QKP  C25  N24  single    1.451  0.020  1.451
 QKP  C25  C26  single    1.516  0.020  1.516
 QKP  N24  C29  single    1.451  0.020  1.451
 QKP  C26  N27  single    1.448  0.020  1.448
 QKP  C29  C28  single    1.516  0.020  1.516
 QKP  N27  C28  single    1.448  0.020  1.448
 QKP  N27  C30  single    1.444  0.020  1.444
 QKP  C12  H1   single    0.930  0.020  1.080
 QKP  C04  H2   single    0.930  0.020  1.080
 QKP  C07  H5   single    0.930  0.020  1.080
 QKP  C09  H6   single    0.930  0.020  1.080
 QKP  C16  H7   single    0.930  0.020  1.080
 QKP  C17  H8   single    0.970  0.020  1.090
 QKP  C17  H9   single    0.970  0.020  1.090
 QKP  C17  H10  single    0.970  0.020  1.090
 QKP  C18  H11  single    0.970  0.020  1.090
 QKP  C18  H12  single    0.970  0.020  1.090
 QKP  C18  H13  single    0.970  0.020  1.090
 QKP  C20  H14  single    0.970  0.020  1.090
 QKP  C20  H15  single    0.970  0.020  1.090
 QKP  C21  H16  single    0.970  0.020  1.090
 QKP  C22  H17  single    0.970  0.020  1.090
 QKP  C22  H18  single    0.970  0.020  1.090
 QKP  C25  H19  single    0.970  0.020  1.090
 QKP  C25  H20  single    0.970  0.020  1.090
 QKP  C26  H21  single    0.970  0.020  1.090
 QKP  C26  H22  single    0.970  0.020  1.090
 QKP  C28  H23  single    0.970  0.020  1.090
 QKP  C28  H24  single    0.970  0.020  1.090
 QKP  C29  H25  single    0.970  0.020  1.090
 QKP  C29  H26  single    0.970  0.020  1.090
 QKP  C30  H27  single    0.970  0.020  1.090
 QKP  C30  H28  single    0.970  0.020  1.090
 QKP  C30  H29  single    0.970  0.020  1.090
 QKP  C32  H30  single    0.970  0.020  1.090
 QKP  C32  H31  single    0.970  0.020  1.090
 QKP  C32  H32  single    0.970  0.020  1.090
 QKP  C34  H33  single    0.970  0.020  1.090
 QKP  C34  H34  single    0.970  0.020  1.090
 QKP  C34  H35  single    0.970  0.020  1.090
 QKP  O23  H38  single    0.850  0.020  0.980

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
 QKP  O19  C14  C15  120.45  3.000
 QKP  O19  C14  C13  117.84  3.000
 QKP  C15  C14  C13  121.66  3.000
 QKP  C16  C11  C05  119.95  3.000
 QKP  C16  C11  C12  118.93  3.000
 QKP  C05  C11  C12  121.11  3.000
 QKP  O33  C10  C09  122.74  3.000
 QKP  C09  C10  C02  120.56  3.000
 QKP  O33  C10  C02  116.70  3.000
 QKP  H1   C12  C13  118.56  3.000
 QKP  H1   C12  C11  120.44  3.000
 QKP  C13  C12  C11  120.99  3.000
 QKP  C18  C13  C12  121.09  3.000
 QKP  C18  C13  C14  120.23  3.000
 QKP  C12  C13  C14  118.68  3.000
 QKP  O06  C01  C07  114.41  3.000
 QKP  O06  C01  C02  121.64  3.000
 QKP  C07  C01  C02  123.95  3.000
 QKP  C03  C02  C01  119.04  3.000
 QKP  C03  C02  C10  124.47  3.000
 QKP  C01  C02  C10  116.49  3.000
 QKP  O35  C03  C04  120.99  3.000
 QKP  C04  C03  C02  114.28  3.000
 QKP  O35  C03  C02  124.73  3.000
 QKP  H2   C04  C05  119.94  3.000
 QKP  H2   C04  C03  117.63  3.000
 QKP  C05  C04  C03  122.42  3.000
 QKP  O06  C05  C04  121.12  3.000
 QKP  C04  C05  C11  126.00  3.000
 QKP  O06  C05  C11  112.87  3.000
 QKP  H5   C07  C08  123.01  3.000
 QKP  H5   C07  C01  119.17  3.000
 QKP  C08  C07  C01  117.83  3.000
 QKP  O31  C08  C09  115.31  3.000
 QKP  C09  C08  C07  120.67  3.000
 QKP  O31  C08  C07  124.02  3.000
 QKP  H6   C09  C08  118.03  3.000
 QKP  H6   C09  C10  121.47  3.000
 QKP  C08  C09  C10  120.50  3.000
 QKP  C17  C15  C16  120.27  3.000
 QKP  C17  C15  C14  121.69  3.000
 QKP  C16  C15  C14  118.04  3.000
 QKP  H7   C16  C15  118.13  3.000
 QKP  H7   C16  C11  120.16  3.000
 QKP  C15  C16  C11  121.69  3.000
 QKP  H10  C17  H9   108.72  3.000
 QKP  H10  C17  H8   107.19  3.000
 QKP  H9   C17  H8   106.50  3.000
 QKP  H10  C17  C15  110.79  3.000
 QKP  H9   C17  C15  112.21  3.000
 QKP  H8   C17  C15  111.21  3.000
 QKP  H13  C18  H12  107.57  3.000
 QKP  H13  C18  H11  107.72  3.000
 QKP  H12  C18  H11  107.03  3.000
 QKP  H13  C18  C13  110.90  3.000
 QKP  H12  C18  C13  112.00  3.000
 QKP  H11  C18  C13  111.41  3.000
 QKP  H16  C21  O23  109.76  3.000
 QKP  H16  C21  C22  106.21  3.000
 QKP  O23  C21  C22  114.24  3.000
 QKP  H16  C21  C20  108.08  3.000
 QKP  C22  C21  C20  113.01  3.000
 QKP  O23  C21  C20  105.42  3.000
 QKP  H18  C22  H17  105.49  3.000
 QKP  H18  C22  N24  107.53  3.000
 QKP  H17  C22  N24  112.05  3.000
 QKP  H18  C22  C21  107.06  3.000
 QKP  H17  C22  C21  108.28  3.000
 QKP  N24  C22  C21  115.82  3.000
 QKP  H20  C25  H19  107.09  3.000
 QKP  H20  C25  N24  111.27  3.000
 QKP  H19  C25  N24  109.87  3.000
 QKP  H20  C25  C26  109.28  3.000
 QKP  H19  C25  C26  108.61  3.000
 QKP  N24  C25  C26  110.62  3.000
 QKP  H22  C26  H21  107.05  3.000
 QKP  H22  C26  N27  109.07  3.000
 QKP  H21  C26  N27  111.51  3.000
 QKP  H22  C26  C25  109.01  3.000
 QKP  H21  C26  C25  108.95  3.000
 QKP  N27  C26  C25  111.13  3.000
 QKP  H24  C28  H23  107.02  3.000
 QKP  H24  C28  N27  111.45  3.000
 QKP  H23  C28  N27  109.21  3.000
 QKP  H24  C28  C29  109.06  3.000
 QKP  H23  C28  C29  109.10  3.000
 QKP  N27  C28  C29  110.91  3.000
 QKP  H26  C29  H25  107.21  3.000
 QKP  H26  C29  N24  109.03  3.000
 QKP  H25  C29  N24  111.63  3.000
 QKP  H26  C29  C28  108.85  3.000
 QKP  H25  C29  C28  109.07  3.000
 QKP  N24  C29  C28  110.95  3.000
 QKP  H35  C34  H34  109.03  3.000
 QKP  H35  C34  H33  108.95  3.000
 QKP  H34  C34  H33  108.94  3.000
 QKP  H35  C34  O33  111.87  3.000
 QKP  H34  C34  O33  111.82  3.000
 QKP  H33  C34  O33  106.13  3.000
 QKP  C29  N24  C25  109.87  3.000
 QKP  C29  N24  C22  111.26  3.000
 QKP  C25  N24  C22  114.04  3.000
 QKP  C30  N27  C28  111.54  3.000
 QKP  C30  N27  C26  111.57  3.000
 QKP  C28  N27  C26  109.99  3.000
 QKP  C05  O06  C01  121.48  3.000
 QKP  C20  O19  C14  115.56  3.000
 QKP  H38  O23  C21  108.23  3.000
 QKP  C32  O31  C08  118.92  3.000
 QKP  C34  O33  C10  119.08  3.000
 QKP  H15  C20  H14  108.26  3.000
 QKP  H15  C20  O19  110.14  3.000
 QKP  H14  C20  O19  110.84  3.000
 QKP  H15  C20  C21  109.53  3.000
 QKP  H14  C20  C21  110.30  3.000
 QKP  O19  C20  C21  107.78  3.000
 QKP  H32  C32  H31  109.15  3.000
 QKP  H32  C32  H30  108.96  3.000
 QKP  H31  C32  H30  108.92  3.000
 QKP  H32  C32  O31  111.72  3.000
 QKP  H31  C32  O31  111.68  3.000
 QKP  H30  C32  O31  106.30  3.000
 QKP  H29  C30  H28  107.76  3.000
 QKP  H29  C30  H27  107.73  3.000
 QKP  H28  C30  H27  107.70  3.000
 QKP  H29  C30  N27  110.20  3.000
 QKP  H28  C30  N27  113.04  3.000
 QKP  H27  C30  N27  110.22  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
 QKP  CONST_01  C11  C12  C13  C14     0.00   0.0  0
 QKP  CONST_02  C11  C16  C15  C14     0.00   0.0  0
 QKP  CONST_03  C07  C08  C09  C10     0.00   0.0  0
 QKP  CONST_04  C07  C01  C02  C10     0.00   0.0  0
 QKP  CONST_05  C15  C16  C11  C12     0.00   0.0  0
 QKP  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 QKP  CONST_07  C16  C11  C12  C13     0.00   0.0  0
 QKP  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 QKP  CONST_09  C09  C08  C07  C01     0.00   0.0  0
 QKP  CONST_10  C09  C10  C02  C01     0.00   0.0  0
 QKP  CONST_11  C08  C09  C10  C02     0.00   0.0  0
 QKP  CONST_12  C08  C07  C01  C02     0.00   0.0  0
 QKP  CONST_13  C05  C11  C12  C13   180.00   0.0  0
 QKP  CONST_14  C15  C16  C11  C05   180.00   0.0  0
 QKP  CONST_15  C18  C13  C12  C11   180.00   0.0  0
 QKP  CONST_16  C17  C15  C16  C11   180.00   0.0  0
 QKP  CONST_17  O31  C08  C09  C10   180.00   0.0  0
 QKP  CONST_18  O19  C14  C13  C12   180.00   0.0  0
 QKP  CONST_19  C17  C15  C14  C13   180.00   0.0  0
 QKP  CONST_20  O31  C08  C07  C01   180.00   0.0  0
 QKP  CONST_21  O33  C10  C02  C01   180.00   0.0  0
 QKP  CONST_22  O33  C10  C02  C03     0.00   0.0  0
 QKP  CONST_23  O33  C10  C09  C08   180.00   0.0  0
 QKP  CONST_24  C18  C13  C14  C15   180.00   0.0  0
 QKP  CONST_25  O19  C14  C15  C16   180.00   0.0  0
 QKP  CONST_26  H1   C12  C13  C14   180.00   0.0  0
 QKP  CONST_27  H7   C16  C15  C14   180.00   0.0  0
 QKP  CONST_28  H6   C09  C10  C02   180.00   0.0  0
 QKP  CONST_29  H5   C07  C01  C02   180.00   0.0  0
 QKP  Var_01    C03  C04  C05  C11   179.21  30.0  1
 QKP  Var_02    C04  C03  C02  C10  -179.82  30.0  1
 QKP  Var_03    O06  C05  C11  C12   -20.77  30.0  2
 QKP  Var_04    C05  C04  C03  C02     0.54  30.0  1
 QKP  Var_05    C07  C01  O06  C05  -179.72  30.0  1
 QKP  Var_06    C28  C29  N24  C25   -57.19  30.0  1
 QKP  Var_07    C28  N27  C26  C25    56.96  30.0  1
 QKP  Var_08    C29  N24  C25  C26    57.12  30.0  1
 QKP  Var_09    C29  C28  N27  C26   -56.70  30.0  1
 QKP  Var_10    N27  C26  C25  N24   -57.65  30.0  1
 QKP  Var_11    N27  C28  C29  N24    57.47  30.0  1
 QKP  Var_12    C25  N24  C22  C21    71.29  30.0  3
 QKP  Var_13    H11  C18  C13  C14   -63.22  30.0  2
 QKP  Var_14    H8   C17  C15  C14   -90.88  30.0  2
 QKP  Var_15    H27  C30  N27  C26   177.73  30.0  3
 QKP  Var_16    C21  C20  O19  C14   172.62  30.0  1
 QKP  Var_17    H33  C34  O33  C10   179.81  30.0  3
 QKP  Var_18    H30  C32  O31  C08   179.12  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
 QKP  chir_01  C21  O23  C20  C22  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
 QKP  plan-1  C14  0.020
 QKP  plan-1  C11  0.020
 QKP  plan-1  C12  0.020
 QKP  plan-1  C13  0.020
 QKP  plan-1  C05  0.020
 QKP  plan-1  C15  0.020
 QKP  plan-1  C16  0.020
 QKP  plan-1  C17  0.020
 QKP  plan-1  C18  0.020
 QKP  plan-1  O19  0.020
 QKP  plan-1  H1   0.020
 QKP  plan-1  H7   0.020
 QKP  plan-2  C10  0.020
 QKP  plan-2  C01  0.020
 QKP  plan-2  C02  0.020
 QKP  plan-2  C03  0.020
 QKP  plan-2  C07  0.020
 QKP  plan-2  C08  0.020
 QKP  plan-2  C09  0.020
 QKP  plan-2  O06  0.020
 QKP  plan-2  O31  0.020
 QKP  plan-2  H5   0.020
 QKP  plan-2  H6   0.020
 QKP  plan-2  O33  0.020
 QKP  plan-3  C02  0.020
 QKP  plan-3  C03  0.020
 QKP  plan-3  C04  0.020
 QKP  plan-3  O35  0.020

