# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 15:52:02 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-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)[C@]3(CCN(C[C@H]3F)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
 KHE  KHE  1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide  ligand  66  37  .  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_KHE
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
 KHE  N1   N  NS    0  -0.256  41.4218  18.8773  244.7731
 KHE  N3   N  NH2   0  -0.819  38.0151  23.2401  247.2839
 KHE  C4   C  CR15  0   0.093  39.7393  22.4815  244.9891
 KHE  C5   C  CR5   0  -0.377  40.1321  23.0571  246.1805
 KHE  C6   C  C     0   0.495  39.3371  23.4444  247.3489
 KHE  C7   C  CR5   0   0.563  41.5376  23.2002  246.0371
 KHE  C8   C  C     0   0.580  43.7005  23.9485  246.9429
 KHE  C10  C  CH2   0  -0.464  45.6762  24.1582  248.5621
 KHE  C13  C  CH2   0  -0.293  39.7219  20.8727  240.9209
 KHE  C15  C  CR6   0   0.063  38.6159  21.6514  238.2443
 KHE  C17  C  CR16  0  -0.296  36.9606  20.6379  236.8023
 KHE  C20  C  CR16  0  -0.312  34.2916  21.0917  235.4909
 KHE  C21  C  CR16  0  -0.240  32.9837  20.9939  235.0388
 KHE  C22  C  CR16  0  -0.268  31.9241  21.1646  235.9202
 KHE  C24  C  CR16  0  -0.314  33.4932  21.5298  237.7089
 KHE  C26  C  CR16  0  -0.266  37.6197  22.4777  238.7582
 KHE  C1   C  CSP   0   0.137  41.6941  19.6585  243.9744
 KHE  O1   O  O     0  -0.505  39.8796  23.9327  248.3418
 KHE  C11  C  CH2   0  -0.463  45.3889  25.5240  248.0597
 KHE  C12  C  CH2   0  -0.480  39.6387  21.2510  242.3923
 KHE  C14  C  CH2   0  -0.316  40.0438  21.7763  238.7076
 KHE  C16  C  CR16  0  -0.297  38.2651  20.7292  237.2651
 KHE  C18  C  CR6   0   0.075  35.9598  21.4629  237.3144
 KHE  C19  C  CR6   0   0.091  34.5677  21.3607  236.8332
 KHE  O2   O  O     0  -0.459  44.3756  23.6938  245.9640
 KHE  C2   C  CH2   0  -0.554  42.0357  20.6529  242.9723
 KHE  N2   N  NR5   0  -0.306  40.8386  22.3207  244.2528
 KHE  C23  C  CR16  0  -0.239  32.1851  21.4337  237.2574
 KHE  C25  C  CR16  0  -0.297  36.3150  22.3834  238.3033
 KHE  C3   C  CT    0   0.005  40.9786  21.7737  242.9098
 KHE  N4   N  NH1   0  -0.751  42.3566  23.7318  247.0095
 KHE  N5   N  N     0  -0.300  41.9492  22.7544  244.8730
 KHE  N6   N  NT    0  -0.416  40.1442  22.0104  240.1316
 KHE  C9   C  CH1   0  -0.445  44.2642  24.5290  248.1893
 KHE  C27  C  CH2   0  -0.356  41.4613  22.4583  240.5213
 KHE  C28  C  CH1   0   0.251  41.4912  22.8802  241.9746
 KHE  F1   F  F     0  -0.365  40.6683  23.9840  242.1469
 KHE  H1   H  HNH2  0   0.409  37.4271  23.5219  248.0512
 KHE  H2   H  HNH2  0   0.412  37.5547  22.8868  246.4637
 KHE  H3   H  HCR5  0   0.315  38.7632  22.1830  244.6461
 KHE  H4   H  HCH2  0   0.260  46.1962  23.4721  247.9066
 KHE  H5   H  HCH2  0   0.265  45.8795  24.0240  249.6159
 KHE  H6   H  HCH2  0   0.269  38.7296  20.5558  240.5994
 KHE  H7   H  HCH2  0   0.214  40.3875  20.0046  240.7763
 KHE  H8   H  HCR6  0   0.252  36.7193  19.8934  236.0536
 KHE  H10  H  HCR6  0   0.257  32.7928  20.7925  233.9925
 KHE  H11  H  HCR6  0   0.257  30.9036  21.0879  235.5682
 KHE  H12  H  HCR6  0   0.254  33.6779  21.7172  238.7596
 KHE  H13  H  HCR6  0   0.249  37.8680  23.1976  239.5284
 KHE  H14  H  HCH2  0   0.265  45.3911  26.3477  248.7606
 KHE  H15  H  HCH2  0   0.260  45.7115  25.7787  247.0588
 KHE  H16  H  HCH2  0   0.273  38.8730  22.0216  242.4958
 KHE  H17  H  HCH2  0   0.275  39.3108  20.3876  242.9758
 KHE  H18  H  HCH2  0   0.219  40.6100  20.8865  238.3859
 KHE  H19  H  HCH2  0   0.261  40.5039  22.6279  238.1964
 KHE  H20  H  HCR6  0   0.250  39.0182  20.0618  236.8623
 KHE  H21  H  HCH2  0   0.331  42.1345  20.1482  242.0111
 KHE  H22  H  HCH2  0   0.341  43.0163  21.0613  243.2221
 KHE  H23  H  HCR6  0   0.257  31.3677  21.5616  237.9552
 KHE  H24  H  HCR6  0   0.251  35.5663  23.0504  238.7130
 KHE  H25  H  HNH1  0   0.422  41.8567  23.9970  247.8496
 KHE  H27  H  HCH1  0   0.282  43.5715  24.6825  249.0082
 KHE  H28  H  HCH2  0   0.222  42.2402  21.6930  240.3619
 KHE  H29  H  HCH2  0   0.275  41.7524  23.3152  239.9090
 KHE  H30  H  HCH1  0   0.249  42.5059  23.1723  242.2570
 KHE  H9   H  HCR6  0   0.253  35.1059  20.9769  234.7861

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
 KHE  C21  C20  aromatic  1.387  0.020  1.387
 KHE  C21  C22  aromatic  1.389  0.020  1.389
 KHE  C20  C19  aromatic  1.397  0.020  1.397
 KHE  C22  C23  aromatic  1.389  0.020  1.389
 KHE  C19  C24  aromatic  1.396  0.020  1.396
 KHE  C19  C18  single    1.476  0.020  1.476
 KHE  C23  C24  aromatic  1.387  0.020  1.387
 KHE  C18  C17  aromatic  1.394  0.020  1.394
 KHE  C18  C25  aromatic  1.397  0.020  1.397
 KHE  C17  C16  aromatic  1.387  0.020  1.387
 KHE  C25  C26  aromatic  1.385  0.020  1.385
 KHE  C16  C15  aromatic  1.390  0.020  1.390
 KHE  C26  C15  aromatic  1.393  0.020  1.393
 KHE  C15  C14  single    1.506  0.020  1.506
 KHE  C14  N6   single    1.447  0.020  1.447
 KHE  N6   C27  single    1.445  0.020  1.445
 KHE  N6   C13  single    1.448  0.020  1.448
 KHE  C27  C28  single    1.514  0.020  1.514
 KHE  C13  C12  single    1.522  0.020  1.522
 KHE  C28  F1   single    1.387  0.020  1.387
 KHE  C28  C3   single    1.537  0.020  1.537
 KHE  C12  C3   single    1.528  0.020  1.528
 KHE  C2   C3   single    1.542  0.020  1.542
 KHE  C2   C1   single    1.452  0.020  1.452
 KHE  C3   N2   single    1.457  0.020  1.457
 KHE  C1   N1   triple    1.150  0.020  1.150
 KHE  N2   N5   aromatic  1.344  0.020  1.344
 KHE  N2   C4   aromatic  1.333  0.020  1.333
 KHE  N5   C7   aromatic  1.313  0.020  1.313
 KHE  C4   C5   aromatic  1.380  0.020  1.380
 KHE  O2   C8   double    1.216  0.020  1.216
 KHE  C7   C5   aromatic  1.420  0.020  1.420
 KHE  C7   N4   single    1.378  0.020  1.378
 KHE  C5   C6   single    1.465  0.020  1.465
 KHE  C8   N4   single    1.363  0.020  1.363
 KHE  C8   C9   single    1.486  0.020  1.486
 KHE  C11  C10  single    1.483  0.020  1.483
 KHE  C11  C9   single    1.507  0.020  1.507
 KHE  C10  C9   single    1.507  0.020  1.507
 KHE  C6   N3   single    1.339  0.020  1.339
 KHE  C6   O1   double    1.232  0.020  1.232
 KHE  N3   H1   single    0.860  0.020  1.020
 KHE  N3   H2   single    0.860  0.020  1.020
 KHE  C4   H3   single    0.930  0.020  1.080
 KHE  C10  H4   single    0.970  0.020  1.090
 KHE  C10  H5   single    0.970  0.020  1.090
 KHE  C13  H6   single    0.970  0.020  1.090
 KHE  C13  H7   single    0.970  0.020  1.090
 KHE  C17  H8   single    0.930  0.020  1.080
 KHE  C20  H9   single    0.930  0.020  1.080
 KHE  C21  H10  single    0.930  0.020  1.080
 KHE  C22  H11  single    0.930  0.020  1.080
 KHE  C24  H12  single    0.930  0.020  1.080
 KHE  C26  H13  single    0.930  0.020  1.080
 KHE  C11  H14  single    0.970  0.020  1.090
 KHE  C11  H15  single    0.970  0.020  1.090
 KHE  C12  H16  single    0.970  0.020  1.090
 KHE  C12  H17  single    0.970  0.020  1.090
 KHE  C14  H18  single    0.970  0.020  1.090
 KHE  C14  H19  single    0.970  0.020  1.090
 KHE  C16  H20  single    0.930  0.020  1.080
 KHE  C2   H21  single    0.970  0.020  1.090
 KHE  C2   H22  single    0.970  0.020  1.090
 KHE  C23  H23  single    0.930  0.020  1.080
 KHE  C25  H24  single    0.930  0.020  1.080
 KHE  N4   H25  single    0.860  0.020  1.020
 KHE  C9   H27  single    0.970  0.020  1.090
 KHE  C27  H28  single    0.970  0.020  1.090
 KHE  C27  H29  single    0.970  0.020  1.090
 KHE  C28  H30  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
 KHE  H2   N3   H1   116.93  3.000
 KHE  H2   N3   C6   123.06  3.000
 KHE  H1   N3   C6   119.78  3.000
 KHE  H3   C4   N2   122.56  3.000
 KHE  H3   C4   C5   130.44  3.000
 KHE  N2   C4   C5   107.00  3.000
 KHE  C7   C5   C6   126.22  3.000
 KHE  C6   C5   C4   130.09  3.000
 KHE  C7   C5   C4   103.68  3.000
 KHE  O1   C6   C5   120.55  3.000
 KHE  O1   C6   N3   122.28  3.000
 KHE  C5   C6   N3   117.17  3.000
 KHE  N5   C7   N4   124.78  3.000
 KHE  N4   C7   C5   123.77  3.000
 KHE  N5   C7   C5   111.45  3.000
 KHE  C9   C8   N4   113.28  3.000
 KHE  C9   C8   O2   123.12  3.000
 KHE  N4   C8   O2   123.60  3.000
 KHE  H5   C10  H4   114.92  3.000
 KHE  H5   C10  C9   116.60  3.000
 KHE  H4   C10  C9   117.16  3.000
 KHE  H5   C10  C11  118.73  3.000
 KHE  H4   C10  C11  118.15  3.000
 KHE  C9   C10  C11   60.53  3.000
 KHE  H7   C13  H6   106.36  3.000
 KHE  H7   C13  N6   111.77  3.000
 KHE  H6   C13  N6   109.46  3.000
 KHE  H7   C13  C12  110.81  3.000
 KHE  H6   C13  C12  107.92  3.000
 KHE  N6   C13  C12  110.36  3.000
 KHE  C16  C15  C14  120.73  3.000
 KHE  C14  C15  C26  121.02  3.000
 KHE  C16  C15  C26  118.23  3.000
 KHE  H8   C17  C18  120.04  3.000
 KHE  H8   C17  C16  119.03  3.000
 KHE  C18  C17  C16  120.90  3.000
 KHE  H9   C20  C19  119.81  3.000
 KHE  H9   C20  C21  119.29  3.000
 KHE  C19  C20  C21  120.88  3.000
 KHE  H10  C21  C22  120.11  3.000
 KHE  H10  C21  C20  119.63  3.000
 KHE  C22  C21  C20  120.25  3.000
 KHE  H11  C22  C23  120.27  3.000
 KHE  H11  C22  C21  120.29  3.000
 KHE  C23  C22  C21  119.44  3.000
 KHE  H12  C24  C23  119.24  3.000
 KHE  H12  C24  C19  119.88  3.000
 KHE  C23  C24  C19  120.87  3.000
 KHE  H13  C26  C25  119.66  3.000
 KHE  H13  C26  C15  119.52  3.000
 KHE  C25  C26  C15  120.81  3.000
 KHE  C2   C1   N1   180.00  3.000
 KHE  H15  C11  H14  114.80  3.000
 KHE  H15  C11  C9   117.22  3.000
 KHE  H14  C11  C9   116.65  3.000
 KHE  H15  C11  C10  118.18  3.000
 KHE  H14  C11  C10  118.78  3.000
 KHE  C9   C11  C10   60.50  3.000
 KHE  H17  C12  H16  107.27  3.000
 KHE  H17  C12  C3   110.64  3.000
 KHE  H16  C12  C3   109.97  3.000
 KHE  H17  C12  C13  109.66  3.000
 KHE  H16  C12  C13  107.80  3.000
 KHE  C3   C12  C13  111.37  3.000
 KHE  H19  C14  H18  106.00  3.000
 KHE  H19  C14  N6   107.73  3.000
 KHE  H18  C14  N6   112.47  3.000
 KHE  H19  C14  C15  108.62  3.000
 KHE  H18  C14  C15  109.27  3.000
 KHE  N6   C14  C15  112.46  3.000
 KHE  H20  C16  C17  119.27  3.000
 KHE  H20  C16  C15  119.66  3.000
 KHE  C17  C16  C15  121.06  3.000
 KHE  C25  C18  C19  121.07  3.000
 KHE  C25  C18  C17  117.86  3.000
 KHE  C19  C18  C17  121.07  3.000
 KHE  C18  C19  C24  120.84  3.000
 KHE  C18  C19  C20  120.87  3.000
 KHE  C24  C19  C20  118.29  3.000
 KHE  H22  C2   H21  107.08  3.000
 KHE  H22  C2   C3   110.69  3.000
 KHE  H21  C2   C3   111.27  3.000
 KHE  H22  C2   C1   108.04  3.000
 KHE  H21  C2   C1   108.22  3.000
 KHE  C3   C2   C1   111.37  3.000
 KHE  N5   N2   C3   117.85  3.000
 KHE  N5   N2   C4   112.81  3.000
 KHE  C3   N2   C4   129.33  3.000
 KHE  H23  C23  C24  119.61  3.000
 KHE  H23  C23  C22  120.12  3.000
 KHE  C24  C23  C22  120.27  3.000
 KHE  H24  C25  C18  119.85  3.000
 KHE  H24  C25  C26  119.01  3.000
 KHE  C18  C25  C26  121.13  3.000
 KHE  C28  C3   N2   108.82  3.000
 KHE  N2   C3   C2   107.54  3.000
 KHE  C28  C3   C2   108.62  3.000
 KHE  N2   C3   C12  110.87  3.000
 KHE  C2   C3   C12  111.48  3.000
 KHE  C28  C3   C12  109.43  3.000
 KHE  H25  N4   C8   119.05  3.000
 KHE  H25  N4   C7   113.14  3.000
 KHE  C8   N4   C7   127.80  3.000
 KHE  N2   N5   C7   105.05  3.000
 KHE  C27  N6   C14  112.27  3.000
 KHE  C27  N6   C13  111.25  3.000
 KHE  C14  N6   C13  112.91  3.000
 KHE  H27  C9   C11  116.65  3.000
 KHE  H27  C9   C10  116.55  3.000
 KHE  C11  C9   C10   58.97  3.000
 KHE  H27  C9   C8   116.54  3.000
 KHE  C10  C9   C8   117.83  3.000
 KHE  C11  C9   C8   117.96  3.000
 KHE  H29  C27  H28  105.96  3.000
 KHE  H29  C27  C28  108.31  3.000
 KHE  H28  C27  C28  108.54  3.000
 KHE  H29  C27  N6   109.56  3.000
 KHE  H28  C27  N6   112.93  3.000
 KHE  C28  C27  N6   111.31  3.000
 KHE  H30  C28  F1   107.81  3.000
 KHE  H30  C28  C27  109.93  3.000
 KHE  F1   C28  C27  109.22  3.000
 KHE  H30  C28  C3   110.17  3.000
 KHE  F1   C28  C3   107.42  3.000
 KHE  C27  C28  C3   112.15  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
 KHE  CONST_01  C7   N5   N2   C4      0.00   0.0  0
 KHE  CONST_02  N5   C7   C5   C4      0.00   0.0  0
 KHE  CONST_03  N5   N2   C4   C5      0.00   0.0  0
 KHE  CONST_04  N2   N5   C7   C5      0.00   0.0  0
 KHE  CONST_05  N2   C4   C5   C7      0.00   0.0  0
 KHE  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 KHE  CONST_07  C18  C25  C26  C15     0.00   0.0  0
 KHE  CONST_10  C26  C25  C18  C17     0.00   0.0  0
 KHE  CONST_11  C26  C15  C16  C17     0.00   0.0  0
 KHE  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 KHE  CONST_13  C23  C24  C19  C20     0.00   0.0  0
 KHE  CONST_15  C24  C19  C20  C21     0.00   0.0  0
 KHE  CONST_16  C18  C19  C20  C21   180.00   0.0  0
 KHE  CONST_17  C24  C23  C22  C21     0.00   0.0  0
 KHE  CONST_18  C19  C20  C21  C22     0.00   0.0  0
 KHE  CONST_19  C19  C24  C23  C22     0.00   0.0  0
 KHE  CONST_21  C19  C18  C25  C26   180.00   0.0  0
 KHE  CONST_22  C19  C18  C17  C16   180.00   0.0  0
 KHE  CONST_23  C25  C18  C17  C16     0.00   0.0  0
 KHE  CONST_24  C25  C26  C15  C16     0.00   0.0  0
 KHE  CONST_25  C23  C24  C19  C18   180.00   0.0  0
 KHE  CONST_26  C3   N2   C4   C5    180.00   0.0  0
 KHE  CONST_27  C3   N2   N5   C7    180.00   0.0  0
 KHE  CONST_28  N4   C7   C5   C4    180.00   0.0  0
 KHE  CONST_29  N2   C4   C5   C6    180.00   0.0  0
 KHE  CONST_30  N5   C7   C5   C6    180.00   0.0  0
 KHE  CONST_31  C14  C15  C16  C17   180.00   0.0  0
 KHE  CONST_32  C25  C26  C15  C14   180.00   0.0  0
 KHE  CONST_33  N4   C7   N5   N2    180.00   0.0  0
 KHE  CONST_34  H3   C4   C5   C7    180.00   0.0  0
 KHE  CONST_35  H8   C17  C16  C15   180.00   0.0  0
 KHE  CONST_36  H24  C25  C26  C15   180.00   0.0  0
 KHE  CONST_37  H11  C22  C21  C20   180.00   0.0  0
 KHE  CONST_38  H12  C24  C19  C20   180.00   0.0  0
 KHE  CONST_39  H23  C23  C22  C21   180.00   0.0  0
 KHE  CONST_40  H9   C20  C21  C22   180.00   0.0  0
 KHE  CONST_41  H20  C16  C15  C26   180.00   0.0  0
 KHE  CONST_42  H13  C26  C15  C16   180.00   0.0  0
 KHE  CONST_43  H10  C21  C20  C19   180.00   0.0  0
 KHE  CONST_44  C9   C8   N4   C7    180.00   0.0  0
 KHE  CONST_45  C8   N4   C7   C5    180.00   0.0  0
 KHE  CONST_46  N5   C7   N4   C8      0.00   0.0  0
 KHE  CONST_47  H25  N4   C7   C5      0.00   0.0  0
 KHE  CONST_48  O2   C8   N4   C7      0.00   0.0  0
 KHE  CONST_49  H1   N3   C6   C5    180.00   0.0  0
 KHE  CONST_50  H2   N3   C6   C5      0.00   0.0  0
 KHE  Var_01    C28  C27  N6   C13   -60.28  30.0  1
 KHE  Var_02    C27  N6   C13  C12    61.71  30.0  1
 KHE  Var_03    N6   C13  C12  C3    -57.69  30.0  1
 KHE  Var_04    C10  C11  C9   C8   -107.31  30.0  1
 KHE  Var_05    C15  C14  N6   C13    67.73  30.0  2
 KHE  Var_06    N6   C14  C15  C26    40.02  30.0  2
 KHE  Var_07    C4   C5   C6   N3     -0.97  30.0  2
 KHE  Var_08    O2   C8   C9   C10   -32.06  30.0  2
 KHE  Var_09    C3   C2   C1   N1    -44.83  30.0  2

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
 KHE  chir_01  C3   C12  C28  N2   negativ
 KHE  chir_03  C28  F1   C3   C27  negativ
 KHE  chir_04  C9   C8   C11  C10  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
 KHE  plan-1  C4   0.020
 KHE  plan-1  C5   0.020
 KHE  plan-1  C6   0.020
 KHE  plan-1  C7   0.020
 KHE  plan-1  N2   0.020
 KHE  plan-1  C3   0.020
 KHE  plan-1  N4   0.020
 KHE  plan-1  N5   0.020
 KHE  plan-1  H3   0.020
 KHE  plan-2  C20  0.020
 KHE  plan-2  C21  0.020
 KHE  plan-2  C22  0.020
 KHE  plan-2  C24  0.020
 KHE  plan-2  C18  0.020
 KHE  plan-2  C19  0.020
 KHE  plan-2  C23  0.020
 KHE  plan-2  H10  0.020
 KHE  plan-2  H11  0.020
 KHE  plan-2  H12  0.020
 KHE  plan-2  H23  0.020
 KHE  plan-2  H9   0.020
 KHE  plan-3  C15  0.020
 KHE  plan-3  C17  0.020
 KHE  plan-3  C26  0.020
 KHE  plan-3  C14  0.020
 KHE  plan-3  C16  0.020
 KHE  plan-3  C18  0.020
 KHE  plan-3  C19  0.020
 KHE  plan-3  C25  0.020
 KHE  plan-3  H8   0.020
 KHE  plan-3  H13  0.020
 KHE  plan-3  H20  0.020
 KHE  plan-3  H24  0.020
 KHE  plan-4  C7   0.020
 KHE  plan-4  C8   0.020
 KHE  plan-4  O2   0.020
 KHE  plan-4  N4   0.020
 KHE  plan-4  C9   0.020
 KHE  plan-4  H25  0.020
 KHE  plan-5  N3   0.020
 KHE  plan-5  C5   0.020
 KHE  plan-5  C6   0.020
 KHE  plan-5  O1   0.020
 KHE  plan-5  H1   0.020
 KHE  plan-5  H2   0.020

