# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:44:14 2021
#   Inital geometry file: a 168 line input string
#   Ligand name: 1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)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(c(O)c4)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
 KH8  KH8  1-[4-(cyanomethyl)-1-[(3-oxidanyl-4-phenyl-phenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide  ligand  67  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_KH8
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
 KH8  C24  C  CR16  0  -0.292  34.0094  20.9595  235.6312
 KH8  C25  C  CR6   0   0.348  36.7323  20.1148  236.9638
 KH8  C26  C  CR16  0  -0.446  38.0432  20.1952  237.4276
 KH8  C27  C  CH2   0  -0.300  41.3205  22.0367  240.5417
 KH8  C28  C  CH2   0  -0.419  41.3583  22.5707  241.9651
 KH8  C1   C  CSP   0   0.128  41.4524  19.4573  244.1691
 KH8  C2   C  CH2   0  -0.537  41.8476  20.3933  243.1305
 KH8  C3   C  CT    0   0.076  40.8362  21.5489  242.9808
 KH8  C4   C  CR15  0   0.091  39.6475  22.2876  245.0844
 KH8  C5   C  CR5   0  -0.378  40.0534  22.9497  246.2268
 KH8  C6   C  C     0   0.493  39.2915  23.3302  247.4184
 KH8  C7   C  CR5   0   0.558  41.4314  23.1994  245.9963
 KH8  C9   C  CH1   0  -0.445  44.1252  24.9123  247.9061
 KH8  C15  C  CR6   0   0.083  38.4230  21.1631  238.3473
 KH8  C18  C  CR6   0  -0.062  35.7633  21.0124  237.4277
 KH8  C8   C  C     0   0.579  43.5565  24.2055  246.7288
 KH8  C14  C  CH2   0  -0.315  39.8600  21.2591  238.7931
 KH8  C20  C  CR16  0  -0.303  33.3290  20.9075  237.9300
 KH8  C21  C  CR16  0  -0.242  31.9974  20.8823  237.5382
 KH8  C22  C  CR16  0  -0.268  31.6671  20.8946  236.1901
 KH8  C23  C  CR16  0  -0.241  32.6790  20.9357  235.2388
 KH8  N1   N  NS    0  -0.262  41.1330  18.7272  244.9987
 KH8  N2   N  NR5   0  -0.309  40.7132  22.1908  244.2889
 KH8  N3   N  NH2   0  -0.818  37.9795  23.0568  247.4172
 KH8  O1   O  O     0  -0.505  39.8498  23.8708  248.3750
 KH8  N4   N  NH1   0  -0.750  42.2530  23.8464  246.8951
 KH8  O2   O  O     0  -0.460  44.1956  23.9772  245.7193
 KH8  C10  C  CH2   0  -0.463  45.5921  24.7328  248.1978
 KH8  C11  C  CH2   0  -0.463  45.1100  26.0243  247.6494
 KH8  N5   N  N     0  -0.296  41.8153  22.7369  244.8292
 KH8  C12  C  CH2   0  -0.480  39.4726  21.0430  242.5113
 KH8  C13  C  CH2   0  -0.288  39.5236  20.5557  241.0709
 KH8  N6   N  NT    0  -0.414  39.9821  21.6093  240.1903
 KH8  C16  C  CR16  0  -0.300  37.4651  22.0565  238.8167
 KH8  C17  C  CR16  0  -0.272  36.1604  21.9687  238.3611
 KH8  C19  C  CR6   0   0.097  34.3540  20.9459  236.9841
 KH8  O3   O  OH1   0  -0.625  36.3498  19.1640  236.0885
 KH8  H1   H  HCR6  0   0.248  34.7838  21.0076  234.8771
 KH8  H2   H  HCR6  0   0.262  38.7787  19.4809  237.0695
 KH8  H3   H  HCH2  0   0.205  42.0621  21.2301  240.4105
 KH8  H4   H  HCH2  0   0.257  41.6250  22.8391  239.8663
 KH8  H5   H  HCH2  0   0.263  42.3739  22.8755  242.2213
 KH8  H6   H  HCH2  0   0.256  40.7223  23.4575  242.0212
 KH8  H7   H  HCH2  0   0.324  41.9501  19.8437  242.1944
 KH8  H8   H  HCH2  0   0.334  42.8339  20.7861  243.3821
 KH8  H9   H  HCR5  0   0.312  38.6846  21.8910  244.8097
 KH8  H10  H  HCH1  0   0.282  43.4713  25.0311  248.7619
 KH8  H11  H  HCH2  0   0.216  40.3830  20.3210  238.5434
 KH8  H12  H  HCH2  0   0.259  40.3515  22.0430  238.2081
 KH8  H13  H  HCR6  0   0.251  33.5747  20.8863  238.9850
 KH8  H14  H  HCR6  0   0.256  31.2186  20.8479  238.2889
 KH8  H15  H  HCR6  0   0.255  30.6294  20.8741  235.8828
 KH8  H16  H  HCR6  0   0.255  32.4329  20.9538  234.1847
 KH8  H17  H  HNH2  0   0.408  37.4089  23.3438  248.1957
 KH8  H18  H  HNH2  0   0.411  37.4994  22.6952  246.6120
 KH8  H19  H  HNH1  0   0.421  41.7813  24.0965  247.7557
 KH8  H20  H  HCH2  0   0.259  46.1504  24.0766  247.5433
 KH8  H21  H  HCH2  0   0.265  45.8759  24.6852  249.2405
 KH8  H22  H  HCH2  0   0.265  45.0564  26.8811  248.3076
 KH8  H23  H  HCH2  0   0.259  45.3354  26.2568  246.6169
 KH8  H24  H  HCH2  0   0.265  38.7492  21.8601  242.5651
 KH8  H25  H  HCH2  0   0.266  39.1038  20.2369  243.1505
 KH8  H26  H  HCH2  0   0.263  38.5167  20.2527  240.7813
 KH8  H27  H  HCH2  0   0.210  40.1536  19.6525  240.9912
 KH8  H29  H  HCR6  0   0.243  37.7387  22.8109  239.5426
 KH8  H30  H  HCR6  0   0.250  35.4231  22.6723  238.7288
 KH8  H31  H  HOH1  0   0.475  37.0998  18.6059  235.8542

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
 KH8  C23  C22  aromatic  1.389  0.020  1.389
 KH8  C23  C24  aromatic  1.387  0.020  1.387
 KH8  C22  C21  aromatic  1.388  0.020  1.388
 KH8  C24  C19  aromatic  1.396  0.020  1.396
 KH8  C21  C20  aromatic  1.388  0.020  1.388
 KH8  C19  C20  aromatic  1.395  0.020  1.395
 KH8  C19  C18  single    1.479  0.020  1.479
 KH8  C18  C17  aromatic  1.394  0.020  1.394
 KH8  C18  C25  aromatic  1.400  0.020  1.400
 KH8  C17  C16  aromatic  1.385  0.020  1.385
 KH8  O3   C25  single    1.348  0.020  1.348
 KH8  C25  C26  aromatic  1.393  0.020  1.393
 KH8  C16  C15  aromatic  1.391  0.020  1.391
 KH8  C26  C15  aromatic  1.388  0.020  1.388
 KH8  C15  C14  single    1.508  0.020  1.508
 KH8  C14  N6   single    1.446  0.020  1.446
 KH8  N6   C27  single    1.448  0.020  1.448
 KH8  N6   C13  single    1.448  0.020  1.448
 KH8  C27  C28  single    1.521  0.020  1.521
 KH8  C13  C12  single    1.522  0.020  1.522
 KH8  C28  C3   single    1.532  0.020  1.532
 KH8  C12  C3   single    1.528  0.020  1.528
 KH8  C2   C3   single    1.543  0.020  1.543
 KH8  C2   C1   single    1.453  0.020  1.453
 KH8  C3   N2   single    1.462  0.020  1.462
 KH8  C1   N1   triple    1.150  0.020  1.150
 KH8  N2   N5   aromatic  1.343  0.020  1.343
 KH8  N2   C4   aromatic  1.333  0.020  1.333
 KH8  N5   C7   aromatic  1.313  0.020  1.313
 KH8  C4   C5   aromatic  1.381  0.020  1.381
 KH8  O2   C8   double    1.216  0.020  1.216
 KH8  C7   C5   aromatic  1.419  0.020  1.419
 KH8  C7   N4   single    1.379  0.020  1.379
 KH8  C5   C6   single    1.465  0.020  1.465
 KH8  C8   N4   single    1.362  0.020  1.362
 KH8  C8   C9   single    1.486  0.020  1.486
 KH8  C11  C10  single    1.484  0.020  1.484
 KH8  C11  C9   single    1.507  0.020  1.507
 KH8  C10  C9   single    1.506  0.020  1.506
 KH8  C6   N3   single    1.340  0.020  1.340
 KH8  C6   O1   double    1.233  0.020  1.233
 KH8  C24  H1   single    0.930  0.020  1.080
 KH8  C26  H2   single    0.930  0.020  1.080
 KH8  C27  H3   single    0.970  0.020  1.090
 KH8  C27  H4   single    0.970  0.020  1.090
 KH8  C28  H5   single    0.970  0.020  1.090
 KH8  C28  H6   single    0.970  0.020  1.090
 KH8  C2   H7   single    0.970  0.020  1.090
 KH8  C2   H8   single    0.970  0.020  1.090
 KH8  C4   H9   single    0.930  0.020  1.080
 KH8  C9   H10  single    0.970  0.020  1.090
 KH8  C14  H11  single    0.970  0.020  1.090
 KH8  C14  H12  single    0.970  0.020  1.090
 KH8  C20  H13  single    0.930  0.020  1.080
 KH8  C21  H14  single    0.930  0.020  1.080
 KH8  C22  H15  single    0.930  0.020  1.080
 KH8  C23  H16  single    0.930  0.020  1.080
 KH8  N3   H17  single    0.860  0.020  1.020
 KH8  N3   H18  single    0.860  0.020  1.020
 KH8  N4   H19  single    0.860  0.020  1.020
 KH8  C10  H20  single    0.970  0.020  1.090
 KH8  C10  H21  single    0.970  0.020  1.090
 KH8  C11  H22  single    0.970  0.020  1.090
 KH8  C11  H23  single    0.970  0.020  1.090
 KH8  C12  H24  single    0.970  0.020  1.090
 KH8  C12  H25  single    0.970  0.020  1.090
 KH8  C13  H26  single    0.970  0.020  1.090
 KH8  C13  H27  single    0.970  0.020  1.090
 KH8  C16  H29  single    0.930  0.020  1.080
 KH8  C17  H30  single    0.930  0.020  1.080
 KH8  O3   H31  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
 KH8  H1   C24  C19  119.94  3.000
 KH8  H1   C24  C23  119.35  3.000
 KH8  C19  C24  C23  120.71  3.000
 KH8  O3   C25  C18  118.10  3.000
 KH8  O3   C25  C26  121.61  3.000
 KH8  C18  C25  C26  120.27  3.000
 KH8  H2   C26  C15  119.46  3.000
 KH8  H2   C26  C25  119.31  3.000
 KH8  C15  C26  C25  121.22  3.000
 KH8  H4   C27  H3   106.02  3.000
 KH8  H4   C27  N6   108.93  3.000
 KH8  H3   C27  N6   112.12  3.000
 KH8  H4   C27  C28  108.29  3.000
 KH8  H3   C27  C28  110.56  3.000
 KH8  N6   C27  C28  110.71  3.000
 KH8  H6   C28  H5   107.64  3.000
 KH8  H6   C28  C3   107.99  3.000
 KH8  H5   C28  C3   110.35  3.000
 KH8  H6   C28  C27  108.58  3.000
 KH8  H5   C28  C27  109.95  3.000
 KH8  C3   C28  C27  112.19  3.000
 KH8  N1   C1   C2   180.00  3.000
 KH8  H8   C2   H7   107.12  3.000
 KH8  H8   C2   C3   110.20  3.000
 KH8  H7   C2   C3   110.84  3.000
 KH8  H8   C2   C1   108.24  3.000
 KH8  H7   C2   C1   108.34  3.000
 KH8  C3   C2   C1   111.94  3.000
 KH8  C12  C3   N2   110.19  3.000
 KH8  N2   C3   C2   107.28  3.000
 KH8  C12  C3   C2   111.51  3.000
 KH8  N2   C3   C28  109.20  3.000
 KH8  C2   C3   C28  109.90  3.000
 KH8  C12  C3   C28  108.73  3.000
 KH8  H9   C4   N2   122.39  3.000
 KH8  H9   C4   C5   130.55  3.000
 KH8  N2   C4   C5   107.06  3.000
 KH8  C7   C5   C6   126.27  3.000
 KH8  C6   C5   C4   130.13  3.000
 KH8  C7   C5   C4   103.61  3.000
 KH8  O1   C6   N3   122.25  3.000
 KH8  O1   C6   C5   120.64  3.000
 KH8  N3   C6   C5   117.10  3.000
 KH8  N5   C7   N4   124.78  3.000
 KH8  N4   C7   C5   123.72  3.000
 KH8  N5   C7   C5   111.49  3.000
 KH8  H10  C9   C11  116.60  3.000
 KH8  H10  C9   C10  116.60  3.000
 KH8  C11  C9   C10   58.98  3.000
 KH8  H10  C9   C8   116.54  3.000
 KH8  C10  C9   C8   117.99  3.000
 KH8  C11  C9   C8   117.77  3.000
 KH8  C16  C15  C14  121.03  3.000
 KH8  C14  C15  C26  120.07  3.000
 KH8  C16  C15  C26  118.87  3.000
 KH8  C19  C18  C17  120.20  3.000
 KH8  C17  C18  C25  117.68  3.000
 KH8  C19  C18  C25  122.10  3.000
 KH8  O2   C8   N4   123.68  3.000
 KH8  N4   C8   C9   113.25  3.000
 KH8  O2   C8   C9   123.07  3.000
 KH8  H12  C14  H11  105.97  3.000
 KH8  H12  C14  N6   107.77  3.000
 KH8  H11  C14  N6   112.64  3.000
 KH8  H12  C14  C15  108.39  3.000
 KH8  H11  C14  C15  109.33  3.000
 KH8  N6   C14  C15  112.44  3.000
 KH8  H13  C20  C19  119.61  3.000
 KH8  H13  C20  C21  119.47  3.000
 KH8  C19  C20  C21  120.91  3.000
 KH8  H14  C21  C22  120.19  3.000
 KH8  H14  C21  C20  119.67  3.000
 KH8  C22  C21  C20  120.15  3.000
 KH8  H15  C22  C23  120.29  3.000
 KH8  H15  C22  C21  120.25  3.000
 KH8  C23  C22  C21  119.47  3.000
 KH8  H16  C23  C22  120.10  3.000
 KH8  H16  C23  C24  119.54  3.000
 KH8  C22  C23  C24  120.35  3.000
 KH8  N5   N2   C4   112.72  3.000
 KH8  C4   N2   C3   129.25  3.000
 KH8  N5   N2   C3   117.98  3.000
 KH8  H18  N3   H17  116.83  3.000
 KH8  H18  N3   C6   122.81  3.000
 KH8  H17  N3   C6   119.73  3.000
 KH8  H19  N4   C8   118.97  3.000
 KH8  H19  N4   C7   113.09  3.000
 KH8  C8   N4   C7   127.90  3.000
 KH8  H21  C10  H20  114.89  3.000
 KH8  H21  C10  C11  118.68  3.000
 KH8  H20  C10  C11  118.17  3.000
 KH8  H21  C10  C9   116.58  3.000
 KH8  H20  C10  C9   117.23  3.000
 KH8  C11  C10  C9    60.55  3.000
 KH8  H23  C11  H22  114.88  3.000
 KH8  H23  C11  C10  118.17  3.000
 KH8  H22  C11  C10  118.73  3.000
 KH8  H23  C11  C9   117.20  3.000
 KH8  H22  C11  C9   116.63  3.000
 KH8  C10  C11  C9    60.47  3.000
 KH8  N2   N5   C7   105.12  3.000
 KH8  H25  C12  H24  107.42  3.000
 KH8  H25  C12  C13  109.19  3.000
 KH8  H24  C12  C13  107.95  3.000
 KH8  H25  C12  C3   111.45  3.000
 KH8  H24  C12  C3   109.15  3.000
 KH8  C13  C12  C3   111.53  3.000
 KH8  H27  C13  H26  106.29  3.000
 KH8  H27  C13  N6   111.76  3.000
 KH8  H26  C13  N6   109.46  3.000
 KH8  H27  C13  C12  110.45  3.000
 KH8  H26  C13  C12  108.03  3.000
 KH8  N6   C13  C12  110.69  3.000
 KH8  C13  N6   C14  112.64  3.000
 KH8  C13  N6   C27  111.09  3.000
 KH8  C14  N6   C27  112.58  3.000
 KH8  H29  C16  C17  120.21  3.000
 KH8  H29  C16  C15  119.99  3.000
 KH8  C17  C16  C15  119.80  3.000
 KH8  H30  C17  C16  119.23  3.000
 KH8  H30  C17  C18  118.62  3.000
 KH8  C16  C17  C18  122.15  3.000
 KH8  C20  C19  C18  119.86  3.000
 KH8  C18  C19  C24  121.70  3.000
 KH8  C20  C19  C24  118.42  3.000
 KH8  H31  O3   C25  110.21  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
 KH8  CONST_01  C21  C22  C23  C24     0.00   0.0  0
 KH8  CONST_02  C21  C20  C19  C24     0.00   0.0  0
 KH8  CONST_06  C16  C17  C18  C25     0.00   0.0  0
 KH8  CONST_07  C16  C15  C26  C25     0.00   0.0  0
 KH8  CONST_08  C19  C18  C25  C26   180.00   0.0  0
 KH8  CONST_09  C17  C18  C25  C26     0.00   0.0  0
 KH8  CONST_10  C17  C16  C15  C26     0.00   0.0  0
 KH8  CONST_11  C7   N5   N2   C4      0.00   0.0  0
 KH8  CONST_12  N5   C7   C5   C4      0.00   0.0  0
 KH8  CONST_13  N5   N2   C4   C5      0.00   0.0  0
 KH8  CONST_14  N2   N5   C7   C5      0.00   0.0  0
 KH8  CONST_15  N2   C4   C5   C7      0.00   0.0  0
 KH8  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 KH8  CONST_17  C18  C25  C26  C15     0.00   0.0  0
 KH8  CONST_18  C23  C24  C19  C18   180.00   0.0  0
 KH8  CONST_19  C21  C20  C19  C18   180.00   0.0  0
 KH8  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 KH8  CONST_21  C23  C24  C19  C20     0.00   0.0  0
 KH8  CONST_23  C19  C24  C23  C22     0.00   0.0  0
 KH8  CONST_24  C19  C20  C21  C22     0.00   0.0  0
 KH8  CONST_25  C19  C18  C17  C16   180.00   0.0  0
 KH8  CONST_26  C7   N5   N2   C3    180.00   0.0  0
 KH8  CONST_27  C5   C4   N2   C3    180.00   0.0  0
 KH8  CONST_28  C14  C15  C26  C25   180.00   0.0  0
 KH8  CONST_29  N4   C7   C5   C4    180.00   0.0  0
 KH8  CONST_30  N2   C4   C5   C6    180.00   0.0  0
 KH8  CONST_31  N5   C7   C5   C6    180.00   0.0  0
 KH8  CONST_32  O3   C25  C26  C15   180.00   0.0  0
 KH8  CONST_33  C17  C16  C15  C14   180.00   0.0  0
 KH8  CONST_34  N4   C7   N5   N2    180.00   0.0  0
 KH8  CONST_35  O3   C25  C18  C17   180.00   0.0  0
 KH8  CONST_36  O3   C25  C18  C19     0.00   0.0  0
 KH8  CONST_37  H15  C22  C23  C24   180.00   0.0  0
 KH8  CONST_38  H13  C20  C19  C24   180.00   0.0  0
 KH8  CONST_39  H30  C17  C18  C25   180.00   0.0  0
 KH8  CONST_40  H29  C16  C15  C26   180.00   0.0  0
 KH8  CONST_41  H9   C4   N2   C3      0.00   0.0  0
 KH8  CONST_42  H1   C24  C19  C18     0.00   0.0  0
 KH8  CONST_43  H2   C26  C25  C18   180.00   0.0  0
 KH8  CONST_44  H16  C23  C22  C21   180.00   0.0  0
 KH8  CONST_45  H14  C21  C22  C23   180.00   0.0  0
 KH8  CONST_46  C9   C8   N4   C7    180.00   0.0  0
 KH8  CONST_47  C8   N4   C7   C5    180.00   0.0  0
 KH8  CONST_48  N5   C7   N4   C8      0.00   0.0  0
 KH8  CONST_49  H19  N4   C7   C5      0.00   0.0  0
 KH8  CONST_50  O2   C8   N4   C7      0.00   0.0  0
 KH8  CONST_51  H17  N3   C6   C5    180.00   0.0  0
 KH8  CONST_52  H18  N3   C6   C5      0.00   0.0  0
 KH8  Var_01    C12  C13  N6   C27    61.20  30.0  1
 KH8  Var_02    C13  N6   C27  C28   -60.24  30.0  1
 KH8  Var_03    N6   C27  C28  C3     55.99  30.0  1
 KH8  Var_04    N6   C13  C12  C3    -57.60  30.0  1
 KH8  Var_05    N6   C14  C15  C26  -143.27  30.0  2
 KH8  Var_06    C15  C14  N6   C27  -165.12  30.0  2
 KH8  Var_07    C10  C11  C9   C8   -107.60  30.0  1
 KH8  Var_08    H20  C10  C11  C9    107.08  30.0  1
 KH8  Var_09    N3   C6   C5   C4     -2.96  30.0  2
 KH8  Var_10    C11  C9   C8   N4   -143.85  30.0  3
 KH8  Var_11    H7   C2   C1   N1   -153.10  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
 KH8  chir_01  C3  C12  C28  N2   negativ
 KH8  chir_02  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
 KH8  plan-1  C3   0.020
 KH8  plan-1  C4   0.020
 KH8  plan-1  C5   0.020
 KH8  plan-1  C6   0.020
 KH8  plan-1  C7   0.020
 KH8  plan-1  N2   0.020
 KH8  plan-1  N4   0.020
 KH8  plan-1  N5   0.020
 KH8  plan-1  H9   0.020
 KH8  plan-2  C25  0.020
 KH8  plan-2  C26  0.020
 KH8  plan-2  C15  0.020
 KH8  plan-2  C18  0.020
 KH8  plan-2  C14  0.020
 KH8  plan-2  C16  0.020
 KH8  plan-2  C17  0.020
 KH8  plan-2  C19  0.020
 KH8  plan-2  O3   0.020
 KH8  plan-2  H2   0.020
 KH8  plan-2  H29  0.020
 KH8  plan-2  H30  0.020
 KH8  plan-3  C24  0.020
 KH8  plan-3  C18  0.020
 KH8  plan-3  C20  0.020
 KH8  plan-3  C21  0.020
 KH8  plan-3  C22  0.020
 KH8  plan-3  C23  0.020
 KH8  plan-3  C19  0.020
 KH8  plan-3  H1   0.020
 KH8  plan-3  H13  0.020
 KH8  plan-3  H14  0.020
 KH8  plan-3  H15  0.020
 KH8  plan-3  H16  0.020
 KH8  plan-4  C7   0.020
 KH8  plan-4  C9   0.020
 KH8  plan-4  C8   0.020
 KH8  plan-4  N4   0.020
 KH8  plan-4  O2   0.020
 KH8  plan-4  H19  0.020
 KH8  plan-5  C5   0.020
 KH8  plan-5  C6   0.020
 KH8  plan-5  N3   0.020
 KH8  plan-5  O1   0.020
 KH8  plan-5  H17  0.020
 KH8  plan-5  H18  0.020

