# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:46:15 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1ncc(c1C)c2nc3c(ncnc3n2C)N4CCC(CC4)N5C(=O)Nc6ncccc56
#
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
 K4A  K4A  1-{1-[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]piperidin-4-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one  ligand  60  34  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K4A
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
 K4A  N01  N  NR5   0  -0.542   3.8332  -1.5334  -0.6385
 K4A  C02  C  CR5   0   0.451   3.4143  -0.2950  -0.2204
 K4A  N03  N  N     0  -0.488   2.1895  -0.3163   0.2420
 K4A  C04  C  CR56  0   0.002   1.7762  -1.6175   0.1326
 K4A  C05  C  CR6   0   0.506   0.5819  -2.3075   0.4569
 K4A  N06  N  N     0  -0.496   0.5494  -3.6198   0.1806
 K4A  C07  C  CR16  0   0.038   1.6016  -4.2220  -0.3556
 K4A  N08  N  N     0  -0.461   2.7623  -3.6892  -0.6916
 K4A  C09  C  CR56  0   0.463   2.7930  -2.3863  -0.4262
 K4A  C10  C  CH3   0  -0.552   5.1278  -1.9211  -1.1518
 K4A  C11  C  CR5   0  -0.280   4.2415   0.8892  -0.2830
 K4A  N12  N  NT    0  -0.473  -0.5003  -1.7572   1.0385
 K4A  C13  C  CH2   0  -0.352  -0.6629  -0.3342   1.2763
 K4A  C14  C  CH2   0  -0.430  -1.7123   0.2525   0.3369
 K4A  C15  C  CH1   0  -0.096  -3.0249  -0.5123   0.4876
 K4A  C16  C  CH2   0  -0.435  -2.8207  -2.0141   0.3031
 K4A  C17  C  CH2   0  -0.332  -1.7266  -2.5080   1.2439
 K4A  N18  N  NR5   0  -0.611  -4.0843   0.0145  -0.3593
 K4A  C19  C  CR5   0   0.680  -4.0677   0.0336  -1.7395
 K4A  N20  N  NR15  0  -0.732  -5.2583   0.6043  -2.1257
 K4A  C21  C  CR56  0   0.448  -6.0138   0.9344  -1.0317
 K4A  N22  N  N     0  -0.420  -7.1975   1.4905  -1.0184
 K4A  C23  C  CR16  0  -0.093  -7.7129   1.7051   0.1990
 K4A  C24  C  CR16  0  -0.335  -7.0656   1.3737   1.3779
 K4A  C25  C  CR16  0  -0.217  -5.8001   0.7814   1.3438
 K4A  C26  C  CR56  0   0.262  -5.2670   0.5594   0.0954
 K4A  O27  O  O     0  -0.492  -3.1842  -0.3692  -2.4712
 K4A  C28  C  CR5   0   0.449   4.1607   1.9952   0.5563
 K4A  N29  N  NR5   0  -0.320   5.0738   2.8690   0.0986
 K4A  N30  N  N     0  -0.279   5.7465   2.4167  -0.9611
 K4A  C31  C  CR15  0  -0.067   5.2551   1.2236  -1.2056
 K4A  C32  C  CH3   0  -0.753   3.2997   2.2679   1.7360
 K4A  C33  C  CH2   0  -0.315   5.4371   4.1487   0.6764
 K4A  C34  C  CH3   0  -0.661   6.5981   4.0350   1.6496
 K4A  H1   H  HCR6  0   0.246   1.4881  -5.2852  -0.5404
 K4A  H2   H  HCH3  0   0.264   5.2327  -1.6620  -2.2039
 K4A  H3   H  HCH3  0   0.267   5.9193  -1.4401  -0.5820
 K4A  H4   H  HCH3  0   0.277   5.2299  -2.9978  -1.0489
 K4A  H5   H  HCH2  0   0.245  -0.9815  -0.1995   2.3156
 K4A  H6   H  HCH2  0   0.300   0.2820   0.1849   1.1559
 K4A  H7   H  HCH2  0   0.253  -1.8650   1.3055   0.5827
 K4A  H8   H  HCH2  0   0.246  -1.3507   0.1997  -0.6912
 K4A  H9   H  HCH1  0   0.262  -3.3723  -0.3545   1.5129
 K4A  H10  H  HCH2  0   0.252  -3.7502  -2.5454   0.5184
 K4A  H11  H  HCH2  0   0.247  -2.5398  -2.2370  -0.7275
 K4A  H12  H  HCH2  0   0.280  -1.5383  -3.5653   1.0893
 K4A  H13  H  HCH2  0   0.245  -2.0385  -2.3745   2.2852
 K4A  H14  H  HNR5  0   0.421  -5.5260   0.7330  -3.0893
 K4A  H15  H  HCR6  0   0.261  -8.6922   2.1666   0.2279
 K4A  H16  H  HCR6  0   0.272  -7.5440   1.5751   2.3258
 K4A  H17  H  HCR6  0   0.286  -5.2843   0.5198   2.2577
 K4A  H18  H  HCR5  0   0.265   5.6184   0.6536  -2.0467
 K4A  H19  H  HCH3  0   0.256   3.8706   2.6854   2.5652
 K4A  H20  H  HCH3  0   0.264   2.5061   2.9765   1.4918
 K4A  H21  H  HCH3  0   0.272   2.8249   1.3518   2.0747
 K4A  H22  H  HCH2  0   0.272   5.6874   4.8135  -0.1488
 K4A  H23  H  HCH2  0   0.266   4.5572   4.5626   1.1664
 K4A  H24  H  HCH3  0   0.238   7.4806   3.6266   1.1584
 K4A  H25  H  HCH3  0   0.242   6.8514   5.0210   2.0373
 K4A  H26  H  HCH3  0   0.234   6.3486   3.3943   2.4955

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
 K4A  C34  C33  single    1.519  0.020  1.519
 K4A  C33  N29  single    1.450  0.020  1.450
 K4A  N30  N29  aromatic  1.334  0.020  1.334
 K4A  N30  C31  aromatic  1.313  0.020  1.313
 K4A  N29  C28  aromatic  1.344  0.020  1.344
 K4A  C31  C11  aromatic  1.411  0.020  1.411
 K4A  C28  C11  aromatic  1.391  0.020  1.391
 K4A  C28  C32  single    1.486  0.020  1.486
 K4A  C11  C02  single    1.446  0.020  1.446
 K4A  C02  N01  aromatic  1.373  0.020  1.373
 K4A  C02  N03  aromatic  1.309  0.020  1.309
 K4A  C10  N01  single    1.446  0.020  1.446
 K4A  N01  C09  aromatic  1.362  0.020  1.362
 K4A  N03  C04  aromatic  1.370  0.020  1.370
 K4A  C04  C09  aromatic  1.392  0.020  1.392
 K4A  C04  C05  aromatic  1.417  0.020  1.417
 K4A  C09  N08  aromatic  1.330  0.020  1.330
 K4A  C13  C14  single    1.526  0.020  1.526
 K4A  C13  N12  single    1.452  0.020  1.452
 K4A  C14  C15  single    1.527  0.020  1.527
 K4A  N08  C07  aromatic  1.321  0.020  1.321
 K4A  C05  N12  single    1.346  0.020  1.346
 K4A  C05  N06  aromatic  1.341  0.020  1.341
 K4A  N12  C17  single    1.452  0.020  1.452
 K4A  O27  C19  double    1.216  0.020  1.216
 K4A  C15  N18  single    1.455  0.020  1.455
 K4A  C15  C16  single    1.527  0.020  1.527
 K4A  C19  N18  single    1.380  0.020  1.380
 K4A  C19  N20  single    1.376  0.020  1.376
 K4A  N18  C26  single    1.379  0.020  1.379
 K4A  C07  N06  aromatic  1.326  0.020  1.326
 K4A  N20  C21  single    1.370  0.020  1.370
 K4A  C26  C25  aromatic  1.375  0.020  1.375
 K4A  C26  C21  aromatic  1.403  0.020  1.403
 K4A  C25  C24  aromatic  1.398  0.020  1.398
 K4A  C21  N22  aromatic  1.308  0.020  1.308
 K4A  C17  C16  single    1.525  0.020  1.525
 K4A  N22  C23  aromatic  1.339  0.020  1.339
 K4A  C24  C23  aromatic  1.385  0.020  1.385
 K4A  C07  H1   single    0.930  0.020  1.080
 K4A  C10  H2   single    0.970  0.020  1.090
 K4A  C10  H3   single    0.970  0.020  1.090
 K4A  C10  H4   single    0.970  0.020  1.090
 K4A  C13  H5   single    0.970  0.020  1.090
 K4A  C13  H6   single    0.970  0.020  1.090
 K4A  C14  H7   single    0.970  0.020  1.090
 K4A  C14  H8   single    0.970  0.020  1.090
 K4A  C15  H9   single    0.970  0.020  1.090
 K4A  C16  H10  single    0.970  0.020  1.090
 K4A  C16  H11  single    0.970  0.020  1.090
 K4A  C17  H12  single    0.970  0.020  1.090
 K4A  C17  H13  single    0.970  0.020  1.090
 K4A  N20  H14  single    0.860  0.020  1.020
 K4A  C23  H15  single    0.930  0.020  1.080
 K4A  C24  H16  single    0.930  0.020  1.080
 K4A  C25  H17  single    0.930  0.020  1.080
 K4A  C31  H18  single    0.930  0.020  1.080
 K4A  C32  H19  single    0.970  0.020  1.090
 K4A  C32  H20  single    0.970  0.020  1.090
 K4A  C32  H21  single    0.970  0.020  1.090
 K4A  C33  H22  single    0.970  0.020  1.090
 K4A  C33  H23  single    0.970  0.020  1.090
 K4A  C34  H24  single    0.970  0.020  1.090
 K4A  C34  H25  single    0.970  0.020  1.090
 K4A  C34  H26  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
 K4A  C10  N01  C09  124.85  3.000
 K4A  C09  N01  C02  106.53  3.000
 K4A  C10  N01  C02  128.57  3.000
 K4A  C11  C02  N03  124.32  3.000
 K4A  N03  C02  N01  112.23  3.000
 K4A  C11  C02  N01  123.45  3.000
 K4A  C04  N03  C02  105.64  3.000
 K4A  C09  C04  C05  116.02  3.000
 K4A  C05  C04  N03  134.33  3.000
 K4A  C09  C04  N03  109.66  3.000
 K4A  N12  C05  N06  117.99  3.000
 K4A  N06  C05  C04  116.72  3.000
 K4A  N12  C05  C04  125.27  3.000
 K4A  C07  N06  C05  120.56  3.000
 K4A  H1   C07  N08  116.36  3.000
 K4A  H1   C07  N06  115.53  3.000
 K4A  N08  C07  N06  128.12  3.000
 K4A  C09  N08  C07  111.39  3.000
 K4A  N08  C09  C04  127.18  3.000
 K4A  N08  C09  N01  126.88  3.000
 K4A  C04  C09  N01  105.94  3.000
 K4A  H4   C10  H3   108.68  3.000
 K4A  H4   C10  H2   108.57  3.000
 K4A  H3   C10  H2   109.33  3.000
 K4A  H4   C10  N01  108.44  3.000
 K4A  H3   C10  N01  110.31  3.000
 K4A  H2   C10  N01  111.44  3.000
 K4A  C31  C11  C28  104.35  3.000
 K4A  C28  C11  C02  126.30  3.000
 K4A  C31  C11  C02  129.30  3.000
 K4A  C17  N12  C13  112.89  3.000
 K4A  C17  N12  C05  121.91  3.000
 K4A  C13  N12  C05  124.16  3.000
 K4A  H6   C13  H5   107.45  3.000
 K4A  H6   C13  C14  110.28  3.000
 K4A  H5   C13  C14  109.68  3.000
 K4A  H6   C13  N12  110.69  3.000
 K4A  H5   C13  N12  107.97  3.000
 K4A  C14  C13  N12  110.67  3.000
 K4A  H8   C14  H7   107.76  3.000
 K4A  H8   C14  C15  110.72  3.000
 K4A  H7   C14  C15  109.92  3.000
 K4A  H8   C14  C13  109.49  3.000
 K4A  H7   C14  C13  109.17  3.000
 K4A  C15  C14  C13  109.75  3.000
 K4A  H9   C15  N18  105.19  3.000
 K4A  H9   C15  C16  107.32  3.000
 K4A  N18  C15  C16  112.53  3.000
 K4A  H9   C15  C14  107.05  3.000
 K4A  C16  C15  C14  111.46  3.000
 K4A  N18  C15  C14  112.78  3.000
 K4A  H11  C16  H10  107.81  3.000
 K4A  H11  C16  C17  109.37  3.000
 K4A  H10  C16  C17  109.35  3.000
 K4A  H11  C16  C15  110.46  3.000
 K4A  H10  C16  C15  109.93  3.000
 K4A  C17  C16  C15  109.87  3.000
 K4A  H13  C17  H12  107.68  3.000
 K4A  H13  C17  C16  110.04  3.000
 K4A  H12  C17  C16  110.62  3.000
 K4A  H13  C17  N12  108.17  3.000
 K4A  H12  C17  N12  109.69  3.000
 K4A  C16  C17  N12  110.55  3.000
 K4A  C26  N18  C19  109.54  3.000
 K4A  C26  N18  C15  125.13  3.000
 K4A  C19  N18  C15  125.32  3.000
 K4A  O27  C19  N20  126.69  3.000
 K4A  N20  C19  N18  106.02  3.000
 K4A  O27  C19  N18  127.29  3.000
 K4A  H14  N20  C21  125.88  3.000
 K4A  H14  N20  C19  123.43  3.000
 K4A  C21  N20  C19  110.68  3.000
 K4A  C26  C21  N22  125.96  3.000
 K4A  N22  C21  N20  127.57  3.000
 K4A  C26  C21  N20  106.48  3.000
 K4A  C23  N22  C21  115.19  3.000
 K4A  H15  C23  C24  120.12  3.000
 K4A  H15  C23  N22  116.14  3.000
 K4A  C24  C23  N22  123.75  3.000
 K4A  H16  C24  C25  120.08  3.000
 K4A  H16  C24  C23  119.68  3.000
 K4A  C25  C24  C23  120.25  3.000
 K4A  H17  C25  C26  122.90  3.000
 K4A  H17  C25  C24  120.91  3.000
 K4A  C26  C25  C24  116.19  3.000
 K4A  C25  C26  C21  118.67  3.000
 K4A  C21  C26  N18  107.28  3.000
 K4A  C25  C26  N18  134.05  3.000
 K4A  C32  C28  N29  123.00  3.000
 K4A  C32  C28  C11  131.21  3.000
 K4A  N29  C28  C11  105.79  3.000
 K4A  C33  N29  N30  119.29  3.000
 K4A  N30  N29  C28  113.11  3.000
 K4A  C33  N29  C28  127.46  3.000
 K4A  C31  N30  N29  105.50  3.000
 K4A  H18  C31  N30  119.94  3.000
 K4A  H18  C31  C11  128.79  3.000
 K4A  N30  C31  C11  111.25  3.000
 K4A  H21  C32  H20  107.43  3.000
 K4A  H21  C32  H19  108.35  3.000
 K4A  H20  C32  H19  107.60  3.000
 K4A  H21  C32  C28  110.26  3.000
 K4A  H20  C32  C28  111.27  3.000
 K4A  H19  C32  C28  111.77  3.000
 K4A  H23  C33  H22  107.14  3.000
 K4A  H23  C33  C34  110.96  3.000
 K4A  H22  C33  C34  110.83  3.000
 K4A  H23  C33  N29  108.19  3.000
 K4A  H22  C33  N29  107.12  3.000
 K4A  C34  C33  N29  112.37  3.000
 K4A  H26  C34  H25  108.00  3.000
 K4A  H26  C34  H24  108.36  3.000
 K4A  H25  C34  H24  108.14  3.000
 K4A  H26  C34  C33  111.48  3.000
 K4A  H25  C34  C33  109.75  3.000
 K4A  H24  C34  C33  111.00  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
 K4A  CONST_03  C04  N03  C02  N01     0.00   0.0  0
 K4A  CONST_04  N03  C04  C09  N01     0.00   0.0  0
 K4A  CONST_05  C05  C04  C09  N01   180.00   0.0  0
 K4A  CONST_06  C07  N08  C09  N01   180.00   0.0  0
 K4A  CONST_07  N30  C31  C11  C02   180.00   0.0  0
 K4A  CONST_08  N29  C28  C11  C02   180.00   0.0  0
 K4A  CONST_09  C04  C09  N01  C02     0.00   0.0  0
 K4A  CONST_10  N08  C09  N01  C02   180.00   0.0  0
 K4A  CONST_11  C09  C04  N03  C02     0.00   0.0  0
 K4A  CONST_12  C05  C04  N03  C02   180.00   0.0  0
 K4A  CONST_15  C09  N01  C02  N03     0.00   0.0  0
 K4A  CONST_16  N08  C09  C04  N03   180.00   0.0  0
 K4A  CONST_17  N06  C05  C04  N03   180.00   0.0  0
 K4A  CONST_18  C11  C02  N03  C04   180.00   0.0  0
 K4A  CONST_19  C07  N08  C09  C04     0.00   0.0  0
 K4A  CONST_20  C07  N06  C05  C04     0.00   0.0  0
 K4A  CONST_21  N08  C09  C04  C05     0.00   0.0  0
 K4A  CONST_22  N08  C07  N06  C05     0.00   0.0  0
 K4A  CONST_23  C09  C04  C05  N06     0.00   0.0  0
 K4A  CONST_24  C09  N08  C07  N06     0.00   0.0  0
 K4A  CONST_25  C11  C02  N01  C09   180.00   0.0  0
 K4A  CONST_26  N29  N30  C31  C11     0.00   0.0  0
 K4A  CONST_27  N30  N29  C28  C11     0.00   0.0  0
 K4A  CONST_28  C24  C25  C26  C21     0.00   0.0  0
 K4A  CONST_29  C24  C23  N22  C21     0.00   0.0  0
 K4A  CONST_30  C25  C26  C21  N22     0.00   0.0  0
 K4A  CONST_31  C25  C24  C23  N22     0.00   0.0  0
 K4A  CONST_32  C26  C21  N22  C23     0.00   0.0  0
 K4A  CONST_33  C26  C25  C24  C23     0.00   0.0  0
 K4A  CONST_34  C31  N30  N29  C28     0.00   0.0  0
 K4A  CONST_35  N30  C31  C11  C28     0.00   0.0  0
 K4A  CONST_36  C31  C11  C28  N29     0.00   0.0  0
 K4A  CONST_37  N12  C05  C04  N03     0.00   0.0  0
 K4A  CONST_38  N12  C05  N06  C07   180.00   0.0  0
 K4A  CONST_39  N12  C05  C04  C09   180.00   0.0  0
 K4A  CONST_40  N20  C19  N18  C15   180.00   0.0  0
 K4A  CONST_41  C21  C26  N18  C15   180.00   0.0  0
 K4A  CONST_42  C21  N20  C19  N18     0.00   0.0  0
 K4A  CONST_43  N20  C21  C26  N18     0.00   0.0  0
 K4A  CONST_44  C21  C26  N18  C19     0.00   0.0  0
 K4A  CONST_45  C26  C21  N20  C19     0.00   0.0  0
 K4A  CONST_46  C26  N18  C19  N20     0.00   0.0  0
 K4A  CONST_47  C32  C28  C11  C02     0.00   0.0  0
 K4A  CONST_48  C10  N01  C02  N03   180.00   0.0  0
 K4A  CONST_49  C10  N01  C09  C04   180.00   0.0  0
 K4A  CONST_50  C10  N01  C09  N08     0.00   0.0  0
 K4A  CONST_51  C11  C02  N01  C10     0.00   0.0  0
 K4A  CONST_52  C33  N29  C28  C11   180.00   0.0  0
 K4A  CONST_53  C32  C28  N29  N30   180.00   0.0  0
 K4A  CONST_54  C33  N29  N30  C31   180.00   0.0  0
 K4A  CONST_55  C32  C28  C11  C31   180.00   0.0  0
 K4A  CONST_56  O27  C19  N18  C15     0.00   0.0  0
 K4A  CONST_57  O27  C19  N20  C21   180.00   0.0  0
 K4A  CONST_58  O27  C19  N18  C26   180.00   0.0  0
 K4A  CONST_59  H18  C31  C11  C02     0.00   0.0  0
 K4A  CONST_60  H1   C07  N06  C05   180.00   0.0  0
 K4A  CONST_61  H17  C25  C26  N18     0.00   0.0  0
 K4A  CONST_62  H15  C23  N22  C21   180.00   0.0  0
 K4A  CONST_63  H16  C24  C23  N22   180.00   0.0  0
 K4A  CONST_64  H14  N20  C19  N18   180.00   0.0  0
 K4A  Var_01    C13  N12  C05  C04     7.66  30.0  2
 K4A  Var_02    C14  C13  N12  C05   108.52  30.0  1
 K4A  Var_03    C16  C17  N12  C05  -108.87  30.0  1
 K4A  Var_04    C15  C14  C13  N12    55.57  30.0  1
 K4A  Var_05    C15  C16  C17  N12   -55.58  30.0  1
 K4A  Var_06    C34  C33  N29  C28    91.63  30.0  2
 K4A  Var_07    H2   C10  N01  C02   -80.60  30.0  2
 K4A  Var_08    H19  C32  C28  C11   134.43  30.0  2
 K4A  Var_09    H24  C34  C33  N29    59.07  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
 K4A  chir_01  C15  C14  N18  C16  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
 K4A  plan-1  C02  0.020
 K4A  plan-1  C11  0.020
 K4A  plan-1  C28  0.020
 K4A  plan-1  N29  0.020
 K4A  plan-1  N30  0.020
 K4A  plan-1  C31  0.020
 K4A  plan-1  C32  0.020
 K4A  plan-1  C33  0.020
 K4A  plan-1  H18  0.020
 K4A  plan-2  N01  0.020
 K4A  plan-2  C02  0.020
 K4A  plan-2  N03  0.020
 K4A  plan-2  C04  0.020
 K4A  plan-2  C05  0.020
 K4A  plan-2  N06  0.020
 K4A  plan-2  C07  0.020
 K4A  plan-2  N08  0.020
 K4A  plan-2  C09  0.020
 K4A  plan-2  C10  0.020
 K4A  plan-2  C11  0.020
 K4A  plan-2  N12  0.020
 K4A  plan-2  H1   0.020
 K4A  plan-3  C15  0.020
 K4A  plan-3  N18  0.020
 K4A  plan-3  C19  0.020
 K4A  plan-3  N20  0.020
 K4A  plan-3  C21  0.020
 K4A  plan-3  N22  0.020
 K4A  plan-3  C23  0.020
 K4A  plan-3  C24  0.020
 K4A  plan-3  C25  0.020
 K4A  plan-3  C26  0.020
 K4A  plan-3  O27  0.020
 K4A  plan-3  H14  0.020
 K4A  plan-3  H15  0.020
 K4A  plan-3  H16  0.020
 K4A  plan-3  H17  0.020

