# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:59:40 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1~{H}-pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=CC=C1
#
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
 HRZ  HRZ  '1~{H}-pyridin-2-one      '  ligand  12  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HRZ
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
 HRZ  C2   C  CR6   0   0.532  -1.0047  -0.0181   0.0164
 HRZ  C3   C  CR16  0  -0.461  -0.2300  -1.2313   0.0037
 HRZ  C5   C  CR16  0  -0.399   1.8404   0.0200  -0.0318
 HRZ  C6   C  CR16  0   0.057   1.1162   1.1670  -0.0186
 HRZ  O1   O  O     0  -0.516  -2.2316   0.0521   0.0355
 HRZ  C4   C  CR16  0  -0.119   1.1301  -1.2047  -0.0196
 HRZ  N7   N  NR16  0  -0.653  -0.2354   1.1311   0.0047
 HRZ  H8   H  HCR6  0   0.272  -0.7696  -2.1686   0.0134
 HRZ  H10  H  HCR6  0   0.276   2.9186   0.0527  -0.0508
 HRZ  H11  H  HCR6  0   0.310   1.5608   2.1513  -0.0259
 HRZ  H9   H  HCR6  0   0.278   1.6816  -2.1365  -0.0292
 HRZ  H12  H  HNR6  0   0.422  -0.7363   2.0097   0.0152

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
 HRZ  O1  C2   double  1.229  0.020  1.229
 HRZ  C2  C3   single  1.440  0.020  1.440
 HRZ  C2  N7   single  1.383  0.020  1.383
 HRZ  C3  C4   double  1.361  0.020  1.361
 HRZ  N7  C6   single  1.352  0.020  1.352
 HRZ  C4  C5   single  1.416  0.020  1.416
 HRZ  C6  C5   double  1.357  0.020  1.357
 HRZ  C3  H8   single  0.930  0.020  1.080
 HRZ  C5  H10  single  0.930  0.020  1.080
 HRZ  C6  H11  single  0.930  0.020  1.080
 HRZ  C4  H9   single  0.930  0.020  1.080
 HRZ  N7  H12  single  0.860  0.020  1.020

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
 HRZ  N7   C2  O1  120.53  3.000
 HRZ  N7   C2  C3  113.63  3.000
 HRZ  O1   C2  C3  125.84  3.000
 HRZ  H8   C3  C4  121.06  3.000
 HRZ  H8   C3  C2  117.50  3.000
 HRZ  C4   C3  C2  121.44  3.000
 HRZ  H10  C5  C4  121.86  3.000
 HRZ  H10  C5  C6  120.53  3.000
 HRZ  C4   C5  C6  117.61  3.000
 HRZ  H11  C6  N7  115.83  3.000
 HRZ  H11  C6  C5  123.42  3.000
 HRZ  N7   C6  C5  120.75  3.000
 HRZ  H9   C4  C5  119.26  3.000
 HRZ  H9   C4  C3  119.50  3.000
 HRZ  C5   C4  C3  121.24  3.000
 HRZ  H12  N7  C6  118.17  3.000
 HRZ  H12  N7  C2  116.50  3.000
 HRZ  C6   N7  C2  125.32  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
 HRZ  CONST_01  C6   N7  C2  C3    0.00  0.0  0
 HRZ  CONST_02  O1   C2  N7  C6  180.00  0.0  0
 HRZ  CONST_03  H12  N7  C2  C3  180.00  0.0  0

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
 HRZ  plan-1  C2   0.020
 HRZ  plan-1  C3   0.020
 HRZ  plan-1  C5   0.020
 HRZ  plan-1  C6   0.020
 HRZ  plan-1  O1   0.020
 HRZ  plan-1  C4   0.020
 HRZ  plan-1  N7   0.020
 HRZ  plan-1  H8   0.020
 HRZ  plan-1  H10  0.020
 HRZ  plan-1  H11  0.020
 HRZ  plan-1  H9   0.020
 HRZ  plan-1  H12  0.020

