# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:54:17 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
#
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
 K4M  K4M  '(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid'  ligand  59  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K4M
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
 K4M  C29  C  CR6   0   0.514  -4.4168   2.3366   0.1927
 K4M  C31  C  CR16  0  -0.440  -4.4353   1.1471  -0.5073
 K4M  C1   C  CH3   0  -0.515   4.4861  -2.9468   2.8474
 K4M  C5   C  CR5   0  -0.166   2.7930  -1.0742   0.0758
 K4M  C3   C  C     0   0.419   3.8928  -1.7470   0.8081
 K4M  C6   C  CR5   0   0.411   2.8930   0.0280  -0.7193
 K4M  C21  C  CR5   0   0.459  -3.5911  -1.1071  -0.9222
 K4M  C9   C  CR16  0  -0.346  -0.4813  -0.7599  -1.3494
 K4M  C14  C  CH1   0  -0.289  -1.4532  -3.8736   0.6108
 K4M  C13  C  CR56  0   0.152   1.4347  -1.5323  -0.0498
 K4M  C12  C  CR16  0  -0.467   0.6928  -2.5993   0.4567
 K4M  C11  C  CR6   0   0.115  -0.6359  -2.7441   0.0894
 K4M  C8   C  CR56  0   0.354   0.8300  -0.6478  -0.9394
 K4M  C24  C  CR16  0  -0.292  -2.6812   1.5578   1.5839
 K4M  C15  C  CH2   0  -0.478  -2.5983  -3.6281   1.5469
 K4M  O7   O  O     0  -0.457   1.7129   0.2925  -1.3323
 K4M  F30  F  F     0  -0.308  -5.2991   3.2704  -0.1889
 K4M  C25  C  CR6   0  -0.256  -3.5529   2.5990   1.2481
 K4M  B26  B  B     0   0.525  -3.4999   3.9589   2.0440
 K4M  O27  O  OH1   0  -0.634  -2.7374   3.9556   3.1694
 K4M  O28  O  OH1   0  -0.624  -4.1799   5.0339   1.5725
 K4M  C23  C  CR16  0  -0.268  -2.6603   0.3531   0.9030
 K4M  C22  C  CR6   0   0.025  -3.5376   0.1416  -0.1603
 K4M  N20  N  N     0  -0.457  -4.6756  -1.5880  -1.4934
 K4M  C19  C  CR15  0  -0.010  -4.2512  -2.7286  -2.0688
 K4M  N18  N  N     0  -0.245  -2.9783  -2.9820  -1.8968
 K4M  N17  N  NR5   0  -0.427  -2.5602  -1.9422  -1.1648
 K4M  C10  C  CR6   0   0.222  -1.1953  -1.8151  -0.8081
 K4M  C16  C  CH2   0  -0.485  -1.3533  -4.2983   2.0421
 K4M  N2   N  NH1   0  -0.625   3.5534  -2.2250   2.0134
 K4M  O4   O  O     0  -0.474   5.0102  -1.8766   0.3286
 K4M  C32  C  CR6   0  -0.013   3.9728   0.9630  -0.9991
 K4M  C33  C  CR16  0  -0.274   4.9072   1.2866  -0.0143
 K4M  C34  C  CR16  0  -0.399   5.9254   2.1874  -0.2716
 K4M  C38  C  CR16  0  -0.264   4.0704   1.5732  -2.2518
 K4M  C37  C  CR16  0  -0.401   5.0846   2.4768  -2.5217
 K4M  C35  C  CR6   0   0.532   5.9961   2.7678  -1.5248
 K4M  F36  F  F     0  -0.308   6.9733   3.6481  -1.7791
 K4M  H1   H  HCR6  0   0.279  -5.1350   1.0100  -1.3213
 K4M  H2   H  HCH3  0   0.254   3.9615  -3.2760   3.7392
 K4M  H3   H  HCH3  0   0.244   4.8745  -3.8245   2.3324
 K4M  H4   H  HCH3  0   0.240   5.3292  -2.3249   3.1513
 K4M  H5   H  HCR6  0   0.296  -0.9342  -0.0666  -2.0457
 K4M  H6   H  HCH1  0   0.286  -1.6088  -4.6715  -0.1078
 K4M  H7   H  HCR6  0   0.262   1.1408  -3.3169   1.1320
 K4M  H8   H  HCR6  0   0.272  -1.9898   1.6902   2.4050
 K4M  H9   H  HCH2  0   0.247  -2.7858  -2.6134   1.8768
 K4M  H10  H  HCH2  0   0.258  -3.4929  -4.2225   1.4162
 K4M  H11  H  HOH1  0   0.487  -2.6833   4.7918   3.6430
 K4M  H12  H  HOH1  0   0.485  -4.0948   5.8356   2.0989
 K4M  H13  H  HCR6  0   0.262  -1.9633  -0.4116   1.2154
 K4M  H14  H  HCR5  0   0.279  -4.8954  -3.3889  -2.6290
 K4M  H15  H  HCH2  0   0.258  -1.3893  -5.3584   2.2562
 K4M  H16  H  HCH2  0   0.250  -0.7077  -3.7324   2.7023
 K4M  H17  H  HNH1  0   0.412   2.6599  -1.9776   2.4060
 K4M  H18  H  HCR6  0   0.271   4.8293   0.8631   0.9770
 K4M  H19  H  HCR6  0   0.289   6.6410   2.4459   0.4973
 K4M  H20  H  HCR6  0   0.275   3.3610   1.3397  -3.0346
 K4M  H21  H  HCR6  0   0.288   5.1626   2.9466  -3.4932

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
 K4M  C1   N2   single    1.444  0.020  1.444
 K4M  O28  B26  single    1.357  0.020  1.357
 K4M  O27  B26  single    1.359  0.020  1.359
 K4M  B26  C25  single    1.577  0.020  1.577
 K4M  N2   C3   single    1.340  0.020  1.340
 K4M  O4   C3   double    1.223  0.020  1.223
 K4M  C3   C5   single    1.483  0.020  1.483
 K4M  C25  C24  aromatic  1.399  0.020  1.399
 K4M  C25  C29  aromatic  1.389  0.020  1.389
 K4M  C16  C15  single    1.498  0.020  1.498
 K4M  C16  C14  single    1.496  0.020  1.496
 K4M  C24  C23  aromatic  1.384  0.020  1.384
 K4M  C15  C14  single    1.499  0.020  1.499
 K4M  F30  C29  single    1.340  0.020  1.340
 K4M  C29  C31  aromatic  1.380  0.020  1.380
 K4M  C12  C13  aromatic  1.395  0.020  1.395
 K4M  C12  C11  aromatic  1.386  0.020  1.386
 K4M  C5   C13  aromatic  1.439  0.020  1.439
 K4M  C5   C6   aromatic  1.363  0.020  1.363
 K4M  C14  C11  single    1.489  0.020  1.489
 K4M  C23  C22  aromatic  1.395  0.020  1.395
 K4M  C33  C34  aromatic  1.384  0.020  1.384
 K4M  C33  C32  aromatic  1.396  0.020  1.396
 K4M  C13  C8   aromatic  1.393  0.020  1.393
 K4M  C34  C35  aromatic  1.383  0.020  1.383
 K4M  C11  C10  aromatic  1.408  0.020  1.408
 K4M  C31  C22  aromatic  1.392  0.020  1.392
 K4M  C6   C32  single    1.455  0.020  1.455
 K4M  C6   O7   aromatic  1.356  0.020  1.356
 K4M  C32  C38  aromatic  1.397  0.020  1.397
 K4M  C35  F36  single    1.340  0.020  1.340
 K4M  C35  C37  aromatic  1.382  0.020  1.382
 K4M  C22  C21  single    1.464  0.020  1.464
 K4M  C8   O7   aromatic  1.348  0.020  1.348
 K4M  C8   C9   aromatic  1.378  0.020  1.378
 K4M  C38  C37  aromatic  1.385  0.020  1.385
 K4M  C10  C9   aromatic  1.384  0.020  1.384
 K4M  C10  N17  single    1.416  0.020  1.416
 K4M  C21  N17  aromatic  1.349  0.020  1.349
 K4M  C21  N20  aromatic  1.317  0.020  1.317
 K4M  N17  N18  aromatic  1.339  0.020  1.339
 K4M  N20  C19  aromatic  1.346  0.020  1.346
 K4M  N18  C19  aromatic  1.309  0.020  1.309
 K4M  C31  H1   single    0.930  0.020  1.080
 K4M  C1   H2   single    0.970  0.020  1.090
 K4M  C1   H3   single    0.970  0.020  1.090
 K4M  C1   H4   single    0.970  0.020  1.090
 K4M  C9   H5   single    0.930  0.020  1.080
 K4M  C14  H6   single    0.970  0.020  1.090
 K4M  C12  H7   single    0.930  0.020  1.080
 K4M  C24  H8   single    0.930  0.020  1.080
 K4M  C15  H9   single    0.970  0.020  1.090
 K4M  C15  H10  single    0.970  0.020  1.090
 K4M  O27  H11  single    0.850  0.020  0.980
 K4M  O28  H12  single    0.850  0.020  0.980
 K4M  C23  H13  single    0.930  0.020  1.080
 K4M  C19  H14  single    0.930  0.020  1.080
 K4M  C16  H15  single    0.970  0.020  1.090
 K4M  C16  H16  single    0.970  0.020  1.090
 K4M  N2   H17  single    0.860  0.020  1.020
 K4M  C33  H18  single    0.930  0.020  1.080
 K4M  C34  H19  single    0.930  0.020  1.080
 K4M  C38  H20  single    0.930  0.020  1.080
 K4M  C37  H21  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
 K4M  C25  C29  F30  119.62  3.000
 K4M  F30  C29  C31  116.57  3.000
 K4M  C25  C29  C31  123.82  3.000
 K4M  H1   C31  C22  120.86  3.000
 K4M  H1   C31  C29  119.96  3.000
 K4M  C22  C31  C29  119.18  3.000
 K4M  H4   C1   H3   108.39  3.000
 K4M  H4   C1   H2   108.51  3.000
 K4M  H3   C1   H2   108.44  3.000
 K4M  H4   C1   N2   112.03  3.000
 K4M  H3   C1   N2   111.10  3.000
 K4M  H2   C1   N2   108.29  3.000
 K4M  C13  C5   C6   106.01  3.000
 K4M  C6   C5   C3   126.92  3.000
 K4M  C13  C5   C3   126.79  3.000
 K4M  O4   C3   N2   123.11  3.000
 K4M  O4   C3   C5   122.15  3.000
 K4M  N2   C3   C5   114.72  3.000
 K4M  C32  C6   O7   115.69  3.000
 K4M  O7   C6   C5   110.96  3.000
 K4M  C32  C6   C5   133.33  3.000
 K4M  N17  C21  N20  108.98  3.000
 K4M  N20  C21  C22  124.57  3.000
 K4M  N17  C21  C22  126.44  3.000
 K4M  H5   C9   C10  121.61  3.000
 K4M  H5   C9   C8   122.51  3.000
 K4M  C10  C9   C8   115.88  3.000
 K4M  H6   C14  C16  115.75  3.000
 K4M  H6   C14  C15  115.11  3.000
 K4M  C16  C14  C15   60.02  3.000
 K4M  H6   C14  C11  113.88  3.000
 K4M  C15  C14  C11  120.92  3.000
 K4M  C16  C14  C11  120.91  3.000
 K4M  C8   C13  C12  119.14  3.000
 K4M  C8   C13  C5   105.28  3.000
 K4M  C12  C13  C5   135.55  3.000
 K4M  H7   C12  C11  119.52  3.000
 K4M  H7   C12  C13  120.90  3.000
 K4M  C11  C12  C13  119.57  3.000
 K4M  C10  C11  C12  118.75  3.000
 K4M  C10  C11  C14  120.39  3.000
 K4M  C12  C11  C14  120.85  3.000
 K4M  O7   C8   C13  110.16  3.000
 K4M  O7   C8   C9   126.37  3.000
 K4M  C13  C8   C9   123.46  3.000
 K4M  H8   C24  C23  118.07  3.000
 K4M  H8   C24  C25  119.30  3.000
 K4M  C23  C24  C25  122.63  3.000
 K4M  H10  C15  H9   114.10  3.000
 K4M  H10  C15  C16  118.77  3.000
 K4M  H9   C15  C16  117.53  3.000
 K4M  H10  C15  C14  117.78  3.000
 K4M  H9   C15  C14  118.40  3.000
 K4M  C16  C15  C14   59.89  3.000
 K4M  C8   O7   C6   107.59  3.000
 K4M  B26  C25  C24  119.99  3.000
 K4M  C24  C25  C29  115.43  3.000
 K4M  B26  C25  C29  124.58  3.000
 K4M  O28  B26  O27  124.81  3.000
 K4M  O27  B26  C25  115.77  3.000
 K4M  O28  B26  C25  119.42  3.000
 K4M  H11  O27  B26  115.90  3.000
 K4M  H12  O28  B26  115.18  3.000
 K4M  H13  C23  C22  121.25  3.000
 K4M  H13  C23  C24  118.91  3.000
 K4M  C22  C23  C24  119.85  3.000
 K4M  C23  C22  C21  123.31  3.000
 K4M  C21  C22  C31  117.58  3.000
 K4M  C23  C22  C31  119.09  3.000
 K4M  C19  N20  C21  103.61  3.000
 K4M  H14  C19  N18  122.01  3.000
 K4M  H14  C19  N20  123.51  3.000
 K4M  N18  C19  N20  114.48  3.000
 K4M  N17  N18  C19  103.01  3.000
 K4M  C10  N17  N18  120.56  3.000
 K4M  N18  N17  C21  109.92  3.000
 K4M  C10  N17  C21  129.46  3.000
 K4M  N17  C10  C11  118.96  3.000
 K4M  N17  C10  C9   117.84  3.000
 K4M  C11  C10  C9   123.19  3.000
 K4M  H16  C16  H15  114.28  3.000
 K4M  H16  C16  C15  117.59  3.000
 K4M  H15  C16  C15  118.42  3.000
 K4M  H16  C16  C14  118.33  3.000
 K4M  H15  C16  C14  117.71  3.000
 K4M  C15  C16  C14   60.09  3.000
 K4M  H17  N2   C3   119.19  3.000
 K4M  H17  N2   C1   118.07  3.000
 K4M  C3   N2   C1   122.27  3.000
 K4M  C38  C32  C33  119.00  3.000
 K4M  C38  C32  C6   120.32  3.000
 K4M  C33  C32  C6   120.66  3.000
 K4M  H18  C33  C34  118.60  3.000
 K4M  H18  C33  C32  120.54  3.000
 K4M  C34  C33  C32  120.83  3.000
 K4M  H19  C34  C35  120.66  3.000
 K4M  H19  C34  C33  120.68  3.000
 K4M  C35  C34  C33  118.65  3.000
 K4M  H20  C38  C37  118.68  3.000
 K4M  H20  C38  C32  120.58  3.000
 K4M  C37  C38  C32  120.73  3.000
 K4M  H21  C37  C35  120.58  3.000
 K4M  H21  C37  C38  120.74  3.000
 K4M  C35  C37  C38  118.68  3.000
 K4M  F36  C35  C37  118.86  3.000
 K4M  C37  C35  C34  122.12  3.000
 K4M  F36  C35  C34  119.02  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
 K4M  CONST_01  C23  C24  C25  C29     0.00   0.0  0
 K4M  CONST_02  C23  C22  C31  C29     0.00   0.0  0
 K4M  CONST_03  C21  C22  C31  C29   180.00   0.0  0
 K4M  CONST_04  C24  C25  C29  C31     0.00   0.0  0
 K4M  CONST_05  C24  C23  C22  C31     0.00   0.0  0
 K4M  CONST_08  C11  C12  C13  C5    180.00   0.0  0
 K4M  CONST_09  O7   C8   C13  C5      0.00   0.0  0
 K4M  CONST_10  C9   C8   C13  C5    180.00   0.0  0
 K4M  CONST_13  C8   O7   C6   C5      0.00   0.0  0
 K4M  CONST_14  C12  C13  C5   C6    180.00   0.0  0
 K4M  CONST_15  C8   C13  C5   C6      0.00   0.0  0
 K4M  CONST_16  C34  C33  C32  C6    180.00   0.0  0
 K4M  CONST_17  C37  C38  C32  C6    180.00   0.0  0
 K4M  CONST_18  C13  C8   O7   C6      0.00   0.0  0
 K4M  CONST_19  C9   C8   O7   C6    180.00   0.0  0
 K4M  CONST_20  C24  C23  C22  C21   180.00   0.0  0
 K4M  CONST_23  C19  N18  N17  C21     0.00   0.0  0
 K4M  CONST_24  N18  C19  N20  C21     0.00   0.0  0
 K4M  CONST_25  C12  C13  C8   C9      0.00   0.0  0
 K4M  CONST_26  C12  C11  C10  C9      0.00   0.0  0
 K4M  CONST_28  C10  C11  C12  C13     0.00   0.0  0
 K4M  CONST_29  C32  C6   C5   C13   180.00   0.0  0
 K4M  CONST_30  O7   C6   C5   C13     0.00   0.0  0
 K4M  CONST_31  C10  C9   C8   C13     0.00   0.0  0
 K4M  CONST_32  O7   C8   C13  C12   180.00   0.0  0
 K4M  CONST_33  N17  C10  C11  C12   180.00   0.0  0
 K4M  CONST_34  C8   C13  C12  C11     0.00   0.0  0
 K4M  CONST_35  C8   C9   C10  C11     0.00   0.0  0
 K4M  CONST_37  C32  C6   O7   C8    180.00   0.0  0
 K4M  CONST_38  N17  C10  C9   C8    180.00   0.0  0
 K4M  CONST_41  C10  C9   C8   O7    180.00   0.0  0
 K4M  CONST_42  C22  C23  C24  C25     0.00   0.0  0
 K4M  CONST_43  C22  C31  C29  C25     0.00   0.0  0
 K4M  CONST_46  C10  N17  C21  C22     0.00   0.0  0
 K4M  CONST_47  N18  N17  C21  C22   180.00   0.0  0
 K4M  CONST_48  C19  N20  C21  C22   180.00   0.0  0
 K4M  CONST_49  C10  N17  C21  N20   180.00   0.0  0
 K4M  CONST_50  N18  N17  C21  N20     0.00   0.0  0
 K4M  CONST_51  N17  N18  C19  N20     0.00   0.0  0
 K4M  CONST_52  N17  C21  N20  C19     0.00   0.0  0
 K4M  CONST_53  C10  N17  N18  C19   180.00   0.0  0
 K4M  CONST_54  C35  C34  C33  C32     0.00   0.0  0
 K4M  CONST_55  C35  C37  C38  C32     0.00   0.0  0
 K4M  CONST_56  C37  C35  C34  C33     0.00   0.0  0
 K4M  CONST_57  C37  C38  C32  C33     0.00   0.0  0
 K4M  CONST_58  C38  C32  C33  C34     0.00   0.0  0
 K4M  CONST_59  C38  C37  C35  C34     0.00   0.0  0
 K4M  CONST_60  C14  C11  C10  C9    180.00   0.0  0
 K4M  CONST_61  C13  C12  C11  C14   180.00   0.0  0
 K4M  CONST_62  N17  C10  C11  C14     0.00   0.0  0
 K4M  CONST_63  B26  C25  C29  C31   180.00   0.0  0
 K4M  CONST_64  C12  C13  C5   C3      0.00   0.0  0
 K4M  CONST_65  C8   C13  C5   C3    180.00   0.0  0
 K4M  CONST_66  C32  C6   C5   C3      0.00   0.0  0
 K4M  CONST_67  O7   C6   C5   C3    180.00   0.0  0
 K4M  CONST_68  F30  C29  C25  C24   180.00   0.0  0
 K4M  CONST_69  C22  C31  C29  F30   180.00   0.0  0
 K4M  CONST_70  C23  C24  C25  B26   180.00   0.0  0
 K4M  CONST_71  F36  C35  C34  C33   180.00   0.0  0
 K4M  CONST_72  F36  C35  C37  C38   180.00   0.0  0
 K4M  CONST_73  H8   C24  C25  C29   180.00   0.0  0
 K4M  CONST_74  H13  C23  C22  C31   180.00   0.0  0
 K4M  CONST_75  H7   C12  C13  C5      0.00   0.0  0
 K4M  CONST_76  H18  C33  C32  C6      0.00   0.0  0
 K4M  CONST_77  H20  C38  C32  C6      0.00   0.0  0
 K4M  CONST_78  H1   C31  C22  C21     0.00   0.0  0
 K4M  CONST_79  H14  C19  N20  C21   180.00   0.0  0
 K4M  CONST_80  H5   C9   C8   C13   180.00   0.0  0
 K4M  CONST_81  H19  C34  C33  C32   180.00   0.0  0
 K4M  CONST_82  H21  C37  C38  C32   180.00   0.0  0
 K4M  CONST_83  C5   C3   N2   C1    180.00   0.0  0
 K4M  CONST_84  H17  N2   C3   C5      0.00   0.0  0
 K4M  CONST_85  O4   C3   N2   C1      0.00   0.0  0
 K4M  Var_01    C16  C14  C11  C12    41.54  30.0  1
 K4M  Var_02    C15  C16  C14  C11   110.24  30.0  1
 K4M  Var_03    H9   C15  C16  C14  -108.53  30.0  1
 K4M  Var_04    O28  B26  C25  C29   -10.61  30.0  2
 K4M  Var_05    N2   C3   C5   C6    143.07  30.0  2
 K4M  Var_06    H2   C1   N2   C3   -176.79  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
 K4M  chir_01  C14  C16  C15  C11  both

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
 K4M  plan-1  C21  0.020
 K4M  plan-1  C22  0.020
 K4M  plan-1  N20  0.020
 K4M  plan-1  C19  0.020
 K4M  plan-1  N18  0.020
 K4M  plan-1  N17  0.020
 K4M  plan-1  C10  0.020
 K4M  plan-1  H14  0.020
 K4M  plan-2  C29  0.020
 K4M  plan-2  C31  0.020
 K4M  plan-2  C21  0.020
 K4M  plan-2  C24  0.020
 K4M  plan-2  F30  0.020
 K4M  plan-2  C25  0.020
 K4M  plan-2  B26  0.020
 K4M  plan-2  C23  0.020
 K4M  plan-2  C22  0.020
 K4M  plan-2  H1   0.020
 K4M  plan-2  H8   0.020
 K4M  plan-2  H13  0.020
 K4M  plan-3  C6   0.020
 K4M  plan-3  C32  0.020
 K4M  plan-3  C33  0.020
 K4M  plan-3  C34  0.020
 K4M  plan-3  C38  0.020
 K4M  plan-3  C37  0.020
 K4M  plan-3  C35  0.020
 K4M  plan-3  F36  0.020
 K4M  plan-3  H18  0.020
 K4M  plan-3  H19  0.020
 K4M  plan-3  H20  0.020
 K4M  plan-3  H21  0.020
 K4M  plan-4  C5   0.020
 K4M  plan-4  C3   0.020
 K4M  plan-4  C6   0.020
 K4M  plan-4  C9   0.020
 K4M  plan-4  C14  0.020
 K4M  plan-4  C13  0.020
 K4M  plan-4  C12  0.020
 K4M  plan-4  C11  0.020
 K4M  plan-4  C8   0.020
 K4M  plan-4  O7   0.020
 K4M  plan-4  N17  0.020
 K4M  plan-4  C10  0.020
 K4M  plan-4  C32  0.020
 K4M  plan-4  H5   0.020
 K4M  plan-4  H7   0.020
 K4M  plan-5  C1   0.020
 K4M  plan-5  C5   0.020
 K4M  plan-5  C3   0.020
 K4M  plan-5  N2   0.020
 K4M  plan-5  O4   0.020
 K4M  plan-5  H17  0.020

