# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 23:57:41 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cn(nc1NC(=O)C2CC2)C3(CCN(CC3)Cc4ccc(cc4)c5ccccc5)CC#N
#
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
 KH5  KH5  1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide  ligand  66  36  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KH5
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
 KH5  N1   N  N     0  -0.296  22.6825  -69.9327   1.0315
 KH5  N2   N  NR5   0  -0.309  22.1847  -69.3463   2.1329
 KH5  C1   C  CR15  0   0.092  22.2648  -70.1255   3.2120
 KH5  C2   C  CR5   0  -0.378  22.8648  -71.3053   2.8163
 KH5  C3   C  CR5   0   0.558  23.0968  -71.1132   1.4292
 KH5  N3   N  NH1   0  -0.750  23.6814  -72.0576   0.6123
 KH5  C4   C  C     0   0.579  24.0067  -71.9378  -0.7053
 KH5  O1   O  O     0  -0.460  23.8074  -70.9328  -1.3607
 KH5  C5   C  CH1   0  -0.445  24.6349  -73.1617  -1.2679
 KH5  C6   C  CH2   0  -0.463  25.7122  -72.9870  -2.3073
 KH5  C7   C  CH2   0  -0.464  24.3764  -73.4862  -2.7165
 KH5  C8   C  C     0   0.494  23.2063  -72.4983   3.5946
 KH5  O2   O  O     0  -0.506  23.7032  -73.4842   3.0465
 KH5  N4   N  NH2   0  -0.819  22.9495  -72.4649   4.9091
 KH5  C9   C  CT    0   0.076  21.5992  -68.0132   1.9947
 KH5  C10  C  CH2   0  -0.479  21.1394  -67.4956   3.3575
 KH5  C11  C  CH2   0  -0.288  20.7205  -66.0344   3.2894
 KH5  N5   N  NT    0  -0.413  21.8048  -65.2131   2.7944
 KH5  C12  C  CH2   0  -0.300  22.1860  -65.6077   1.4543
 KH5  C13  C  CH2   0  -0.419  22.6540  -67.0547   1.4315
 KH5  C14  C  CH2   0  -0.314  21.5207  -63.7988   2.8969
 KH5  C15  C  CR6   0   0.065  21.4886  -63.3187   4.3251
 KH5  C16  C  CR16  0  -0.297  20.5763  -62.3510   4.7301
 KH5  C17  C  CR16  0  -0.296  20.5672  -61.8761   6.0335
 KH5  C18  C  CR6   0   0.074  21.4677  -62.3637   6.9798
 KH5  C19  C  CR16  0  -0.298  22.3804  -63.3384   6.5702
 KH5  C20  C  CR16  0  -0.267  22.3923  -63.8053   5.2663
 KH5  C21  C  CR6   0   0.091  21.4514  -61.8739   8.3726
 KH5  C22  C  CR16  0  -0.312  21.1758  -60.5350   8.6587
 KH5  C23  C  CR16  0  -0.240  21.1576  -60.0759   9.9677
 KH5  C24  C  CR16  0  -0.268  21.4159  -60.9467  11.0184
 KH5  C25  C  CR16  0  -0.239  21.6925  -62.2805  10.7473
 KH5  C26  C  CR16  0  -0.314  21.7091  -62.7390   9.4382
 KH5  C27  C  CH2   0  -0.536  20.4194  -68.1350   1.0068
 KH5  C28  C  CSP   0   0.128  19.4455  -69.1209   1.4428
 KH5  N6   N  NS    0  -0.262  18.6838  -69.9071   1.7963
 KH5  H1   H  HCR5  0   0.312  21.9005  -69.8144   4.1766
 KH5  H2   H  HNH1  0   0.421  23.9050  -72.9181   1.0972
 KH5  H3   H  HCH1  0   0.282  24.7418  -74.0040  -0.5946
 KH5  H4   H  HCH2  0   0.265  26.5391  -73.6832  -2.2702
 KH5  H5   H  HCH2  0   0.259  25.9820  -71.9735  -2.5739
 KH5  H6   H  HCH2  0   0.259  23.7269  -72.8169  -3.2650
 KH5  H7   H  HCH2  0   0.265  24.2666  -74.5331  -2.9659
 KH5  H8   H  HNH2  0   0.408  23.2091  -73.2464   5.4884
 KH5  H9   H  HNH2  0   0.412  22.6117  -71.6436   5.3793
 KH5  H10  H  HCH2  0   0.267  20.3110  -68.0908   3.7495
 KH5  H11  H  HCH2  0   0.265  21.9651  -67.5760   4.0686
 KH5  H12  H  HCH2  0   0.263  20.4518  -65.7131   4.2964
 KH5  H13  H  HCH2  0   0.209  19.8098  -65.9213   2.6756
 KH5  H15  H  HCH2  0   0.257  23.0108  -64.9746   1.1201
 KH5  H16  H  HCH2  0   0.205  21.3697  -65.4527   0.7281
 KH5  H17  H  HCH2  0   0.263  22.9230  -67.3427   0.4142
 KH5  H18  H  HCH2  0   0.256  23.5523  -67.1401   2.0476
 KH5  H19  H  HCH2  0   0.257  22.3124  -63.2607   2.3659
 KH5  H20  H  HCH2  0   0.216  20.5777  -63.5188   2.3989
 KH5  H21  H  HCR6  0   0.249  19.8518  -61.9667   4.0213
 KH5  H22  H  HCR6  0   0.251  19.8280  -61.1377   6.3195
 KH5  H23  H  HCR6  0   0.250  23.1056  -63.7286   7.2738
 KH5  H24  H  HCR6  0   0.247  23.1073  -64.5645   4.9744
 KH5  H25  H  HCR6  0   0.253  20.9922  -59.8385   7.8497
 KH5  H26  H  HCR6  0   0.257  20.9484  -59.0326  10.1663
 KH5  H27  H  HCR6  0   0.257  21.4007  -60.5896  12.0400
 KH5  H28  H  HCR6  0   0.257  21.8875  -62.9702  11.5584
 KH5  H29  H  HCR6  0   0.254  21.9035  -63.7871   9.2470
 KH5  H30  H  HCH2  0   0.334  20.7839  -68.4283   0.0211
 KH5  H31  H  HCH2  0   0.323  19.9093  -67.1789   0.8874

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
 KH5  C7   C6   single    1.484  0.020  1.484
 KH5  C7   C5   single    1.507  0.020  1.507
 KH5  C6   C5   single    1.507  0.020  1.507
 KH5  C5   C4   single    1.486  0.020  1.486
 KH5  O1   C4   double    1.216  0.020  1.216
 KH5  C4   N3   single    1.362  0.020  1.362
 KH5  N3   C3   single    1.379  0.020  1.379
 KH5  N1   C3   aromatic  1.313  0.020  1.313
 KH5  N1   N2   aromatic  1.343  0.020  1.343
 KH5  C27  C28  single    1.453  0.020  1.453
 KH5  C27  C9   single    1.544  0.020  1.544
 KH5  C3   C2   aromatic  1.419  0.020  1.419
 KH5  C13  C12  single    1.521  0.020  1.521
 KH5  C13  C9   single    1.532  0.020  1.532
 KH5  C12  N5   single    1.448  0.020  1.448
 KH5  C28  N6   triple    1.150  0.020  1.150
 KH5  C9   N2   single    1.463  0.020  1.463
 KH5  C9   C10  single    1.529  0.020  1.529
 KH5  N2   C1   aromatic  1.333  0.020  1.333
 KH5  O2   C8   double    1.233  0.020  1.233
 KH5  C2   C1   aromatic  1.381  0.020  1.381
 KH5  C2   C8   single    1.465  0.020  1.465
 KH5  N5   C14  single    1.446  0.020  1.446
 KH5  N5   C11  single    1.448  0.020  1.448
 KH5  C14  C15  single    1.507  0.020  1.507
 KH5  C8   N4   single    1.340  0.020  1.340
 KH5  C10  C11  single    1.522  0.020  1.522
 KH5  C15  C20  aromatic  1.393  0.020  1.393
 KH5  C15  C16  aromatic  1.390  0.020  1.390
 KH5  C20  C19  aromatic  1.385  0.020  1.385
 KH5  C16  C17  aromatic  1.387  0.020  1.387
 KH5  C19  C18  aromatic  1.397  0.020  1.397
 KH5  C17  C18  aromatic  1.394  0.020  1.394
 KH5  C18  C21  single    1.476  0.020  1.476
 KH5  C21  C22  aromatic  1.397  0.020  1.397
 KH5  C21  C26  aromatic  1.397  0.020  1.397
 KH5  C22  C23  aromatic  1.387  0.020  1.387
 KH5  C26  C25  aromatic  1.387  0.020  1.387
 KH5  C23  C24  aromatic  1.389  0.020  1.389
 KH5  C25  C24  aromatic  1.389  0.020  1.389
 KH5  C1   H1   single    0.930  0.020  1.080
 KH5  N3   H2   single    0.860  0.020  1.020
 KH5  C5   H3   single    0.970  0.020  1.090
 KH5  C6   H4   single    0.970  0.020  1.090
 KH5  C6   H5   single    0.970  0.020  1.090
 KH5  C7   H6   single    0.970  0.020  1.090
 KH5  C7   H7   single    0.970  0.020  1.090
 KH5  N4   H8   single    0.860  0.020  1.020
 KH5  N4   H9   single    0.860  0.020  1.020
 KH5  C10  H10  single    0.970  0.020  1.090
 KH5  C10  H11  single    0.970  0.020  1.090
 KH5  C11  H12  single    0.970  0.020  1.090
 KH5  C11  H13  single    0.970  0.020  1.090
 KH5  C12  H15  single    0.970  0.020  1.090
 KH5  C12  H16  single    0.970  0.020  1.090
 KH5  C13  H17  single    0.970  0.020  1.090
 KH5  C13  H18  single    0.970  0.020  1.090
 KH5  C14  H19  single    0.970  0.020  1.090
 KH5  C14  H20  single    0.970  0.020  1.090
 KH5  C16  H21  single    0.930  0.020  1.080
 KH5  C17  H22  single    0.930  0.020  1.080
 KH5  C19  H23  single    0.930  0.020  1.080
 KH5  C20  H24  single    0.930  0.020  1.080
 KH5  C22  H25  single    0.930  0.020  1.080
 KH5  C23  H26  single    0.930  0.020  1.080
 KH5  C24  H27  single    0.930  0.020  1.080
 KH5  C25  H28  single    0.930  0.020  1.080
 KH5  C26  H29  single    0.930  0.020  1.080
 KH5  C27  H30  single    0.970  0.020  1.090
 KH5  C27  H31  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
 KH5  C3   N1   N2   105.13  3.000
 KH5  C9   N2   C1   129.28  3.000
 KH5  C1   N2   N1   112.72  3.000
 KH5  C9   N2   N1   117.95  3.000
 KH5  H1   C1   C2   130.55  3.000
 KH5  H1   C1   N2   122.40  3.000
 KH5  C2   C1   N2   107.06  3.000
 KH5  C8   C2   C3   126.25  3.000
 KH5  C8   C2   C1   130.14  3.000
 KH5  C3   C2   C1   103.61  3.000
 KH5  N3   C3   C2   123.75  3.000
 KH5  C2   C3   N1   111.48  3.000
 KH5  N3   C3   N1   124.77  3.000
 KH5  H2   N3   C4   119.01  3.000
 KH5  H2   N3   C3   113.08  3.000
 KH5  C4   N3   C3   127.88  3.000
 KH5  C5   C4   O1   123.07  3.000
 KH5  O1   C4   N3   123.68  3.000
 KH5  C5   C4   N3   113.24  3.000
 KH5  H3   C5   C7   116.54  3.000
 KH5  H3   C5   C6   116.62  3.000
 KH5  C7   C5   C6    58.98  3.000
 KH5  H3   C5   C4   116.53  3.000
 KH5  C6   C5   C4   117.89  3.000
 KH5  C7   C5   C4   117.96  3.000
 KH5  H5   C6   H4   114.88  3.000
 KH5  H5   C6   C7   118.14  3.000
 KH5  H4   C6   C7   118.76  3.000
 KH5  H5   C6   C5   117.17  3.000
 KH5  H4   C6   C5   116.63  3.000
 KH5  C7   C6   C5    60.50  3.000
 KH5  H7   C7   H6   114.89  3.000
 KH5  H7   C7   C6   118.73  3.000
 KH5  H6   C7   C6   118.17  3.000
 KH5  H7   C7   C5   116.58  3.000
 KH5  H6   C7   C5   117.20  3.000
 KH5  C6   C7   C5    60.52  3.000
 KH5  N4   C8   O2   122.24  3.000
 KH5  N4   C8   C2   117.15  3.000
 KH5  O2   C8   C2   120.61  3.000
 KH5  H9   N4   H8   116.86  3.000
 KH5  H9   N4   C8   122.95  3.000
 KH5  H8   N4   C8   119.72  3.000
 KH5  C27  C9   C13  109.89  3.000
 KH5  C13  C9   C10  108.83  3.000
 KH5  C27  C9   C10  111.55  3.000
 KH5  C10  C9   N2   110.17  3.000
 KH5  C13  C9   N2   109.23  3.000
 KH5  C27  C9   N2   107.13  3.000
 KH5  H11  C10  H10  107.42  3.000
 KH5  H11  C10  C11  107.94  3.000
 KH5  H10  C10  C11  109.29  3.000
 KH5  H11  C10  C9   109.15  3.000
 KH5  H10  C10  C9   111.30  3.000
 KH5  C11  C10  C9   111.60  3.000
 KH5  H13  C11  H12  106.26  3.000
 KH5  H13  C11  N5   111.69  3.000
 KH5  H12  C11  N5   109.46  3.000
 KH5  H13  C11  C10  110.51  3.000
 KH5  H12  C11  C10  108.02  3.000
 KH5  N5   C11  C10  110.73  3.000
 KH5  C14  N5   C12  112.57  3.000
 KH5  C14  N5   C11  112.55  3.000
 KH5  C12  N5   C11  111.04  3.000
 KH5  H16  C12  H15  106.02  3.000
 KH5  H16  C12  C13  110.57  3.000
 KH5  H15  C12  C13  108.33  3.000
 KH5  H16  C12  N5   112.09  3.000
 KH5  H15  C12  N5   108.91  3.000
 KH5  C13  C12  N5   110.74  3.000
 KH5  H18  C13  H17  107.60  3.000
 KH5  H18  C13  C12  108.60  3.000
 KH5  H17  C13  C12  109.94  3.000
 KH5  H18  C13  C9   108.04  3.000
 KH5  H17  C13  C9   110.32  3.000
 KH5  C12  C13  C9   112.20  3.000
 KH5  H20  C14  H19  105.94  3.000
 KH5  H20  C14  C15  109.20  3.000
 KH5  H19  C14  C15  108.57  3.000
 KH5  H20  C14  N5   112.60  3.000
 KH5  H19  C14  N5   107.72  3.000
 KH5  C15  C14  N5   112.51  3.000
 KH5  C20  C15  C16  118.18  3.000
 KH5  C16  C15  C14  120.78  3.000
 KH5  C20  C15  C14  121.02  3.000
 KH5  H21  C16  C17  119.25  3.000
 KH5  H21  C16  C15  119.66  3.000
 KH5  C17  C16  C15  121.09  3.000
 KH5  H22  C17  C18  119.99  3.000
 KH5  H22  C17  C16  119.07  3.000
 KH5  C18  C17  C16  120.91  3.000
 KH5  C21  C18  C19  121.02  3.000
 KH5  C21  C18  C17  121.13  3.000
 KH5  C19  C18  C17  117.84  3.000
 KH5  H23  C19  C20  118.97  3.000
 KH5  H23  C19  C18  119.89  3.000
 KH5  C20  C19  C18  121.13  3.000
 KH5  H24  C20  C19  119.72  3.000
 KH5  H24  C20  C15  119.42  3.000
 KH5  C19  C20  C15  120.86  3.000
 KH5  C26  C21  C22  118.29  3.000
 KH5  C26  C21  C18  120.81  3.000
 KH5  C22  C21  C18  120.90  3.000
 KH5  H25  C22  C23  119.32  3.000
 KH5  H25  C22  C21  119.79  3.000
 KH5  C23  C22  C21  120.88  3.000
 KH5  H26  C23  C24  120.10  3.000
 KH5  H26  C23  C22  119.65  3.000
 KH5  C24  C23  C22  120.26  3.000
 KH5  H27  C24  C25  120.26  3.000
 KH5  H27  C24  C23  120.30  3.000
 KH5  C25  C24  C23  119.44  3.000
 KH5  H28  C25  C26  119.63  3.000
 KH5  H28  C25  C24  120.10  3.000
 KH5  C26  C25  C24  120.26  3.000
 KH5  H29  C26  C25  119.25  3.000
 KH5  H29  C26  C21  119.86  3.000
 KH5  C25  C26  C21  120.87  3.000
 KH5  H31  C27  H30  107.04  3.000
 KH5  H31  C27  C28  108.32  3.000
 KH5  H30  C27  C28  108.22  3.000
 KH5  H31  C27  C9   111.01  3.000
 KH5  H30  C27  C9   110.12  3.000
 KH5  C28  C27  C9   111.95  3.000
 KH5  N6   C28  C27  180.00  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
 KH5  CONST_01  C1   C2   C3   N1     0.00   0.0  0
 KH5  CONST_02  C2   C1   N2   N1     0.00   0.0  0
 KH5  CONST_03  C2   C3   N1   N2     0.00   0.0  0
 KH5  CONST_04  C3   C2   C1   N2     0.00   0.0  0
 KH5  CONST_05  C3   N1   N2   C1     0.00   0.0  0
 KH5  CONST_06  C18  C19  C20  C15    0.00   0.0  0
 KH5  CONST_07  C18  C17  C16  C15    0.00   0.0  0
 KH5  CONST_08  C19  C20  C15  C16    0.00   0.0  0
 KH5  CONST_09  C19  C18  C17  C16    0.00   0.0  0
 KH5  CONST_10  C21  C18  C17  C16  180.00   0.0  0
 KH5  CONST_11  C20  C15  C16  C17    0.00   0.0  0
 KH5  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 KH5  CONST_15  C23  C22  C21  C18  180.00   0.0  0
 KH5  CONST_16  C25  C26  C21  C18  180.00   0.0  0
 KH5  CONST_19  C21  C18  C19  C20  180.00   0.0  0
 KH5  CONST_20  C24  C23  C22  C21    0.00   0.0  0
 KH5  CONST_21  C24  C25  C26  C21    0.00   0.0  0
 KH5  CONST_22  C25  C26  C21  C22    0.00   0.0  0
 KH5  CONST_23  C25  C24  C23  C22    0.00   0.0  0
 KH5  CONST_24  C26  C21  C22  C23    0.00   0.0  0
 KH5  CONST_25  C26  C25  C24  C23    0.00   0.0  0
 KH5  CONST_26  C9   N2   C1   C2   180.00   0.0  0
 KH5  CONST_27  C9   N2   N1   C3   180.00   0.0  0
 KH5  CONST_28  C8   C2   C3   N1   180.00   0.0  0
 KH5  CONST_29  N3   C3   N1   N2   180.00   0.0  0
 KH5  CONST_30  C8   C2   C1   N2   180.00   0.0  0
 KH5  CONST_31  N3   C3   C2   C1   180.00   0.0  0
 KH5  CONST_32  C19  C20  C15  C14  180.00   0.0  0
 KH5  CONST_33  C17  C16  C15  C14  180.00   0.0  0
 KH5  CONST_34  H1   C1   N2   N1   180.00   0.0  0
 KH5  CONST_35  H23  C19  C20  C15  180.00   0.0  0
 KH5  CONST_36  H22  C17  C16  C15  180.00   0.0  0
 KH5  CONST_37  H24  C20  C15  C16  180.00   0.0  0
 KH5  CONST_38  H21  C16  C17  C18  180.00   0.0  0
 KH5  CONST_39  H25  C22  C21  C18    0.00   0.0  0
 KH5  CONST_40  H29  C26  C21  C18    0.00   0.0  0
 KH5  CONST_41  H26  C23  C22  C21  180.00   0.0  0
 KH5  CONST_42  H28  C25  C26  C21  180.00   0.0  0
 KH5  CONST_43  H27  C24  C23  C22  180.00   0.0  0
 KH5  CONST_44  C5   C4   N3   C3   180.00   0.0  0
 KH5  CONST_45  N4   C8   C2   C3   180.00   0.0  0
 KH5  CONST_46  C4   N3   C3   N1     0.00   0.0  0
 KH5  CONST_47  C4   N3   C3   C2   180.00   0.0  0
 KH5  CONST_48  H2   N3   C3   N1   180.00   0.0  0
 KH5  CONST_49  O1   C4   N3   C3     0.00   0.0  0
 KH5  CONST_50  H8   N4   C8   C2   180.00   0.0  0
 KH5  CONST_51  H9   N4   C8   C2     0.00   0.0  0
 KH5  Var_01    N5   C12  C13  C9    55.97  30.0  1
 KH5  Var_02    N5   C11  C10  C9   -57.42  30.0  1
 KH5  Var_03    C12  N5   C11  C10   61.26  30.0  1
 KH5  Var_04    C13  C12  N5   C11  -60.38  30.0  1
 KH5  Var_05    C6   C7   C5   C4   107.38  30.0  1
 KH5  Var_06    C15  C14  N5   C11   68.97  30.0  3
 KH5  Var_07    C20  C15  C14  N5    38.62  30.0  2
 KH5  Var_08    H4   C6   C7   C5   106.07  30.0  1
 KH5  Var_09    C7   C5   C4   N3   147.54  30.0  1
 KH5  Var_10    H30  C27  C28  N6   102.37  30.0  1

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
 KH5  chir_02  C9  C13  N2  C10  negativ
 KH5  chir_03  C5  C7   C6  C4   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
 KH5  plan-1  C14  0.020
 KH5  plan-1  C15  0.020
 KH5  plan-1  C16  0.020
 KH5  plan-1  C17  0.020
 KH5  plan-1  C18  0.020
 KH5  plan-1  C19  0.020
 KH5  plan-1  C20  0.020
 KH5  plan-1  C21  0.020
 KH5  plan-1  H21  0.020
 KH5  plan-1  H22  0.020
 KH5  plan-1  H23  0.020
 KH5  plan-1  H24  0.020
 KH5  plan-2  C18  0.020
 KH5  plan-2  C21  0.020
 KH5  plan-2  C22  0.020
 KH5  plan-2  C23  0.020
 KH5  plan-2  C24  0.020
 KH5  plan-2  C25  0.020
 KH5  plan-2  C26  0.020
 KH5  plan-2  H25  0.020
 KH5  plan-2  H26  0.020
 KH5  plan-2  H27  0.020
 KH5  plan-2  H28  0.020
 KH5  plan-2  H29  0.020
 KH5  plan-3  C3   0.020
 KH5  plan-3  N3   0.020
 KH5  plan-3  C4   0.020
 KH5  plan-3  O1   0.020
 KH5  plan-3  C5   0.020
 KH5  plan-3  H2   0.020
 KH5  plan-4  N1   0.020
 KH5  plan-4  N2   0.020
 KH5  plan-4  C1   0.020
 KH5  plan-4  C2   0.020
 KH5  plan-4  C3   0.020
 KH5  plan-4  N3   0.020
 KH5  plan-4  C8   0.020
 KH5  plan-4  O2   0.020
 KH5  plan-4  N4   0.020
 KH5  plan-4  C9   0.020
 KH5  plan-4  H1   0.020
 KH5  plan-4  H8   0.020
 KH5  plan-4  H9   0.020

