# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:00:27 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc(CNC(=O)c2cccnc2)cn1
#
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
 K0P  K0P  N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide  ligand  31  17  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K0P
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
 K0P  N1   N  NH1   0  -0.644  -0.4502   0.8080   0.0800
 K0P  N3   N  N     0  -0.287   3.6782   0.0553  -1.1725
 K0P  C4   C  CH2   0  -0.341   0.6683   1.7344   0.1598
 K0P  C5   C  C     0   0.539  -1.7221   1.2260   0.0137
 K0P  C6   C  CR6   0  -0.127  -2.7645   0.1584  -0.0633
 K0P  C7   C  CR16  0  -0.150  -4.0490   0.4342   0.3936
 K0P  C8   C  CR16  0  -0.316  -5.0162  -0.5510   0.3089
 K0P  C10  C  CR16  0  -0.076  -2.5289  -1.0967  -0.6175
 K0P  N    N  NR5   0  -0.262   3.8381  -0.0621   0.1418
 K0P  C    C  CH3   0  -0.659   4.8350  -2.2918   0.4755
 K0P  O    O  O     0  -0.489  -2.0350   2.4087   0.0105
 K0P  C1   C  CH2   0  -0.295   4.9716  -0.7927   0.6735
 K0P  C11  C  CR15  0  -0.061   2.5433   0.7096  -1.3307
 K0P  C2   C  CR15  0   0.044   2.8290   0.4964   0.8302
 K0P  C3   C  CR5   0  -0.209   1.9525   1.0237  -0.0942
 K0P  C9   C  CR16  0  -0.043  -4.6674  -1.7724  -0.2494
 K0P  N2   N  N     0  -0.397  -3.4535  -2.0425  -0.7122
 K0P  H1   H  HNH1  0   0.405  -0.2514  -0.1649   0.2477
 K0P  H2   H  HCH2  0   0.260   0.5219   2.5214  -0.5809
 K0P  H3   H  HCH2  0   0.255   0.6900   2.2205   1.1391
 K0P  H4   H  HCR6  0   0.278  -4.2845   1.4027   0.8146
 K0P  H5   H  HCR6  0   0.280  -6.0228  -0.3798   0.6636
 K0P  H6   H  HCR6  0   0.262  -1.5567  -1.3480  -1.0288
 K0P  H7   H  HCH3  0   0.236   4.7623  -2.5435  -0.5821
 K0P  H8   H  HCH3  0   0.239   5.7090  -2.7990   0.8830
 K0P  H9   H  HCH3  0   0.234   3.9512  -2.6760   0.9848
 K0P  H10  H  HCH2  0   0.261   5.8726  -0.4177   0.1885
 K0P  H11  H  HCH2  0   0.257   5.0469  -0.5478   1.7320
 K0P  H12  H  HCR5  0   0.259   2.1804   0.9485  -2.3199
 K0P  H13  H  HCR5  0   0.292   2.7960   0.4836   1.9086
 K0P  H14  H  HCR6  0   0.255  -5.4038  -2.5635  -0.3312

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
 K0P  N3   C11  aromatic  1.320  0.020  1.320
 K0P  N3   N    aromatic  1.329  0.020  1.329
 K0P  C1   C    single    1.518  0.020  1.518
 K0P  C1   N    single    1.450  0.020  1.450
 K0P  C11  C3   aromatic  1.406  0.020  1.406
 K0P  N    C2   aromatic  1.343  0.020  1.343
 K0P  C3   C2   aromatic  1.379  0.020  1.379
 K0P  C3   C4   single    1.490  0.020  1.490
 K0P  O    C5   double    1.223  0.020  1.223
 K0P  C4   N1   single    1.455  0.020  1.455
 K0P  C5   N1   single    1.340  0.020  1.340
 K0P  C5   C6   single    1.494  0.020  1.494
 K0P  C7   C6   aromatic  1.391  0.020  1.391
 K0P  C7   C8   aromatic  1.383  0.020  1.383
 K0P  C6   C10  aromatic  1.392  0.020  1.392
 K0P  C8   C9   aromatic  1.388  0.020  1.388
 K0P  C10  N2   aromatic  1.326  0.020  1.326
 K0P  C9   N2   aromatic  1.327  0.020  1.327
 K0P  N1   H1   single    0.860  0.020  1.020
 K0P  C4   H2   single    0.970  0.020  1.090
 K0P  C4   H3   single    0.970  0.020  1.090
 K0P  C7   H4   single    0.930  0.020  1.080
 K0P  C8   H5   single    0.930  0.020  1.080
 K0P  C10  H6   single    0.930  0.020  1.080
 K0P  C    H7   single    0.970  0.020  1.090
 K0P  C    H8   single    0.970  0.020  1.090
 K0P  C    H9   single    0.970  0.020  1.090
 K0P  C1   H10  single    0.970  0.020  1.090
 K0P  C1   H11  single    0.970  0.020  1.090
 K0P  C11  H12  single    0.930  0.020  1.080
 K0P  C2   H13  single    0.930  0.020  1.080
 K0P  C9   H14  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
 K0P  H1   N1   C5   119.79  3.000
 K0P  H1   N1   C4   117.02  3.000
 K0P  C5   N1   C4   122.26  3.000
 K0P  C11  N3   N    105.41  3.000
 K0P  H3   C4   H2   106.86  3.000
 K0P  H3   C4   C3   110.35  3.000
 K0P  H2   C4   C3   110.14  3.000
 K0P  H3   C4   N1   110.33  3.000
 K0P  H2   C4   N1   108.61  3.000
 K0P  C3   C4   N1   110.47  3.000
 K0P  O    C5   C6   120.82  3.000
 K0P  C6   C5   N1   116.21  3.000
 K0P  O    C5   N1   122.97  3.000
 K0P  C10  C6   C7   117.76  3.000
 K0P  C10  C6   C5   123.14  3.000
 K0P  C7   C6   C5   119.06  3.000
 K0P  H4   C7   C8   120.61  3.000
 K0P  H4   C7   C6   120.41  3.000
 K0P  C8   C7   C6   118.97  3.000
 K0P  H5   C8   C9   120.37  3.000
 K0P  H5   C8   C7   121.22  3.000
 K0P  C9   C8   C7   118.42  3.000
 K0P  H6   C10  N2   115.63  3.000
 K0P  H6   C10  C6   120.75  3.000
 K0P  N2   C10  C6   123.60  3.000
 K0P  C2   N    C1   127.52  3.000
 K0P  C2   N    N3   112.32  3.000
 K0P  C1   N    N3   120.08  3.000
 K0P  H9   C    H8   108.15  3.000
 K0P  H9   C    H7   108.55  3.000
 K0P  H8   C    H7   107.99  3.000
 K0P  H9   C    C1   111.11  3.000
 K0P  H8   C    C1   109.79  3.000
 K0P  H7   C    C1   111.14  3.000
 K0P  H11  C1   H10  107.34  3.000
 K0P  H11  C1   C    110.80  3.000
 K0P  H10  C1   C    110.87  3.000
 K0P  H11  C1   N    107.29  3.000
 K0P  H10  C1   N    108.04  3.000
 K0P  C    C1   N    112.30  3.000
 K0P  H12  C11  C3   127.93  3.000
 K0P  H12  C11  N3   120.55  3.000
 K0P  C3   C11  N3   111.52  3.000
 K0P  H13  C2   C3   130.94  3.000
 K0P  H13  C2   N    122.03  3.000
 K0P  C3   C2   N    107.04  3.000
 K0P  C2   C3   C11  103.72  3.000
 K0P  C2   C3   C4   128.04  3.000
 K0P  C11  C3   C4   128.23  3.000
 K0P  H14  C9   N2   116.53  3.000
 K0P  H14  C9   C8   120.14  3.000
 K0P  N2   C9   C8   123.33  3.000
 K0P  C9   N2   C10  117.89  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
 K0P  CONST_01  C2   C3   C11  N3      0.00   0.0  0
 K0P  CONST_02  C3   C2   N    N3      0.00   0.0  0
 K0P  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 K0P  CONST_04  C9   N2   C10  C6      0.00   0.0  0
 K0P  CONST_05  N2   C10  C6   C7      0.00   0.0  0
 K0P  CONST_06  N2   C9   C8   C7      0.00   0.0  0
 K0P  CONST_07  C10  C6   C7   C8      0.00   0.0  0
 K0P  CONST_08  C10  N2   C9   C8      0.00   0.0  0
 K0P  CONST_09  C3   C11  N3   N       0.00   0.0  0
 K0P  CONST_10  C11  C3   C2   N       0.00   0.0  0
 K0P  CONST_11  C2   N    N3   C11     0.00   0.0  0
 K0P  CONST_12  C4   C3   C11  N3    180.00   0.0  0
 K0P  CONST_13  N    C2   C3   C4    180.00   0.0  0
 K0P  CONST_14  C8   C7   C6   C5    180.00   0.0  0
 K0P  CONST_15  N2   C10  C6   C5    180.00   0.0  0
 K0P  CONST_16  C11  N3   N    C1    180.00   0.0  0
 K0P  CONST_17  C3   C2   N    C1    180.00   0.0  0
 K0P  CONST_18  H13  C2   N    N3    180.00   0.0  0
 K0P  CONST_19  H5   C8   C7   C6    180.00   0.0  0
 K0P  CONST_20  H6   C10  C6   C7    180.00   0.0  0
 K0P  CONST_21  H14  C9   C8   C7    180.00   0.0  0
 K0P  CONST_22  H4   C7   C6   C10   180.00   0.0  0
 K0P  CONST_23  H12  C11  N3   N     180.00   0.0  0
 K0P  CONST_24  C6   C5   N1   C4    180.00   0.0  0
 K0P  CONST_25  H1   N1   C5   C6      0.00   0.0  0
 K0P  CONST_26  O    C5   N1   C4      0.00   0.0  0
 K0P  Var_01    C11  C3   C4   N1     83.46  30.0  2
 K0P  Var_02    C7   C6   C5   N1    154.40  30.0  2
 K0P  Var_03    C    C1   N    N3    -72.35  30.0  2
 K0P  Var_04    C3   C4   N1   C5   -166.93  30.0  1
 K0P  Var_05    H7   C    C1   N      60.22  30.0  3

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
 K0P  plan-1  N3   0.020
 K0P  plan-1  C4   0.020
 K0P  plan-1  N    0.020
 K0P  plan-1  C1   0.020
 K0P  plan-1  C11  0.020
 K0P  plan-1  C2   0.020
 K0P  plan-1  C3   0.020
 K0P  plan-1  H12  0.020
 K0P  plan-1  H13  0.020
 K0P  plan-2  C5   0.020
 K0P  plan-2  C6   0.020
 K0P  plan-2  C7   0.020
 K0P  plan-2  C8   0.020
 K0P  plan-2  C10  0.020
 K0P  plan-2  C9   0.020
 K0P  plan-2  N2   0.020
 K0P  plan-2  H4   0.020
 K0P  plan-2  H5   0.020
 K0P  plan-2  H6   0.020
 K0P  plan-2  H14  0.020
 K0P  plan-3  N1   0.020
 K0P  plan-3  C4   0.020
 K0P  plan-3  C5   0.020
 K0P  plan-3  C6   0.020
 K0P  plan-3  O    0.020
 K0P  plan-3  H1   0.020

