# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:36:44 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: N-(5-methyl-1H-pyrazol-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(C)[nH]n1
#
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
 K3A  K3A  N-(5-methyl-1H-pyrazol-3-yl)acetamide  ligand  19  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K3A
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
 K3A  N1  N  NR15  0  -0.474   2.0695   0.9227  -0.0626
 K3A  C4  C  CR5   0   0.399   2.0918  -0.4165   0.0126
 K3A  C5  C  CH3   0  -0.732   3.3477  -1.2113   0.0180
 K3A  N   N  NH1   0  -0.712  -1.3278   0.6136   0.0276
 K3A  C   C  CH3   0  -0.781  -3.7070   0.2200   0.0533
 K3A  O   O  O     0  -0.480  -2.0726  -1.5214   0.1287
 K3A  C1  C  C     0   0.510  -2.3025  -0.3249   0.0762
 K3A  C2  C  CR5   0   0.471   0.0428   0.3853   0.0112
 K3A  C3  C  CR15  0  -0.544   0.7724  -0.8188   0.0647
 K3A  N2  N  N     0  -0.323   0.8373   1.4352  -0.0655
 K3A  H1  H  HNR5  0   0.417   2.8610   1.5430  -0.1185
 K3A  H2  H  HCH3  0   0.259   3.8609  -1.1550  -0.9430
 K3A  H3  H  HCH3  0   0.258   4.0422  -0.8598   0.7816
 K3A  H4  H  HCH3  0   0.260   3.1284  -2.2575   0.2182
 K3A  H5  H  HNH1  0   0.409  -1.6002   1.5840  -0.0141
 K3A  H6  H  HCH3  0   0.253  -3.7602   1.3068   0.0514
 K3A  H7  H  HCH3  0   0.271  -4.2182  -0.1496  -0.8361
 K3A  H8  H  HCH3  0   0.270  -4.2537  -0.1525   0.9192
 K3A  H9  H  HCR5  0   0.268   0.4092  -1.8273   0.1344

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
 K3A  C5  C4  single    1.486  0.020  1.486
 K3A  C4  C3  aromatic  1.380  0.020  1.380
 K3A  C4  N1  aromatic  1.342  0.020  1.342
 K3A  C3  C2  aromatic  1.409  0.020  1.409
 K3A  N1  N2  aromatic  1.335  0.020  1.335
 K3A  C2  N2  aromatic  1.319  0.020  1.319
 K3A  C2  N   single    1.390  0.020  1.390
 K3A  O   C1  double    1.220  0.020  1.220
 K3A  N   C1  single    1.354  0.020  1.354
 K3A  C1  C   single    1.507  0.020  1.507
 K3A  N1  H1  single    0.860  0.020  1.020
 K3A  C5  H2  single    0.970  0.020  1.090
 K3A  C5  H3  single    0.970  0.020  1.090
 K3A  C5  H4  single    0.970  0.020  1.090
 K3A  N   H5  single    0.860  0.020  1.020
 K3A  C   H6  single    0.970  0.020  1.090
 K3A  C   H7  single    0.970  0.020  1.090
 K3A  C   H8  single    0.970  0.020  1.090
 K3A  C3  H9  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
 K3A  H1  N1  N2  119.27  3.000
 K3A  H1  N1  C4  127.22  3.000
 K3A  N2  N1  C4  113.50  3.000
 K3A  C3  C4  C5  130.67  3.000
 K3A  C3  C4  N1  106.09  3.000
 K3A  C5  C4  N1  123.24  3.000
 K3A  H4  C5  H3  108.04  3.000
 K3A  H4  C5  H2  107.85  3.000
 K3A  H3  C5  H2  107.49  3.000
 K3A  H4  C5  C4  110.17  3.000
 K3A  H3  C5  C4  111.62  3.000
 K3A  H2  C5  C4  111.52  3.000
 K3A  H5  N   C2  115.08  3.000
 K3A  H5  N   C1  118.29  3.000
 K3A  C2  N   C1  126.63  3.000
 K3A  H8  C   H7  107.28  3.000
 K3A  H8  C   H6  108.56  3.000
 K3A  H7  C   H6  108.31  3.000
 K3A  H8  C   C1  109.39  3.000
 K3A  H7  C   C1  109.08  3.000
 K3A  H6  C   C1  114.01  3.000
 K3A  O   C1  C   122.09  3.000
 K3A  C   C1  N   114.83  3.000
 K3A  O   C1  N   123.09  3.000
 K3A  N2  C2  C3  111.75  3.000
 K3A  N2  C2  N   117.65  3.000
 K3A  C3  C2  N   130.60  3.000
 K3A  H9  C3  C2  129.03  3.000
 K3A  H9  C3  C4  126.81  3.000
 K3A  C2  C3  C4  104.16  3.000
 K3A  C2  N2  N1  104.50  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
 K3A  CONST_01  C2  C3  C4  N1    0.00   0.0  0
 K3A  CONST_02  C3  C2  N2  N1    0.00   0.0  0
 K3A  CONST_03  N2  C2  C3  C4    0.00   0.0  0
 K3A  CONST_04  C2  N2  N1  C4    0.00   0.0  0
 K3A  CONST_05  N2  N1  C4  C3    0.00   0.0  0
 K3A  CONST_06  N   C2  N2  N1  180.00   0.0  0
 K3A  CONST_07  N   C2  C3  C4  180.00   0.0  0
 K3A  CONST_08  C2  C3  C4  C5  180.00   0.0  0
 K3A  CONST_09  N2  N1  C4  C5  180.00   0.0  0
 K3A  CONST_10  H9  C3  C4  N1  180.00   0.0  0
 K3A  CONST_11  H1  N1  N2  C2  180.00   0.0  0
 K3A  CONST_12  C3  C2  N   C1    0.00   0.0  0
 K3A  CONST_13  N2  C2  N   C1  180.00   0.0  0
 K3A  CONST_14  H5  N   C2  C3  180.00   0.0  0
 K3A  CONST_15  C2  N   C1  C   180.00   0.0  0
 K3A  CONST_16  C2  N   C1  O     0.00   0.0  0
 K3A  Var_01    H2  C5  C4  N1  -67.79  30.0  2
 K3A  Var_02    H6  C   C1  N    -2.95  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
 K3A  plan-1  N1  0.020
 K3A  plan-1  C4  0.020
 K3A  plan-1  C5  0.020
 K3A  plan-1  N   0.020
 K3A  plan-1  C2  0.020
 K3A  plan-1  C3  0.020
 K3A  plan-1  N2  0.020
 K3A  plan-1  H1  0.020
 K3A  plan-1  H9  0.020
 K3A  plan-2  N   0.020
 K3A  plan-2  C   0.020
 K3A  plan-2  O   0.020
 K3A  plan-2  C1  0.020
 K3A  plan-2  C2  0.020
 K3A  plan-2  H5  0.020

