# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:09:51 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-azanyl-3~{H}-pyridin-6-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=CCC=NC1=O
#
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
 92Z  92Z  5-azanyl-3~{H}-pyridin-6-one  ligand  14  8  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92Z
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
 92Z  O   O  O     0  -0.421  -1.3114  -1.6245  -0.0687
 92Z  C4  C  CR6   0   0.441  -0.4160  -0.8050  -0.0709
 92Z  C   C  CR6   0   0.170  -0.7163   0.6463  -0.1128
 92Z  N   N  NH2   0  -0.845  -2.0468   0.9726  -0.2552
 92Z  N1  N  N     0  -0.415   0.9089  -1.2510  -0.0252
 92Z  C3  C  CR16  0   0.008   1.8544  -0.3965   0.0069
 92Z  C2  C  C     0  -0.568   1.7049   1.0712   0.0040
 92Z  C1  C  CR16  0  -0.271   0.2987   1.5244  -0.0562
 92Z  H1  H  HNH2  0   0.376  -2.6926   0.3076   0.1401
 92Z  H2  H  HNH2  0   0.378  -2.2821   1.9191  -0.0010
 92Z  H3  H  HCR6  0   0.282   2.8700  -0.7847   0.0393
 92Z  H4  H  H     0   0.298   2.2199   1.4607   0.8921
 92Z  H5  H  H     0   0.298   2.2967   1.4658  -0.8324
 92Z  H6  H  HCR6  0   0.272   0.1090   2.5914  -0.0658

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
 92Z  C3  N1  double  1.275  0.020  1.275
 92Z  C3  C2  single  1.475  0.020  1.475
 92Z  N1  C4  single  1.399  0.020  1.399
 92Z  C2  C1  single  1.479  0.020  1.479
 92Z  O   C4  double  1.214  0.020  1.214
 92Z  C4  C   single  1.483  0.020  1.483
 92Z  C1  C   double  1.343  0.020  1.343
 92Z  C   N   single  1.377  0.020  1.377
 92Z  N   H1  single  0.890  0.020  1.040
 92Z  N   H2  single  0.890  0.020  1.040
 92Z  C3  H3  single  0.930  0.020  1.080
 92Z  C2  H4  single  0.970  0.020  1.090
 92Z  C2  H5  single  0.970  0.020  1.090
 92Z  C1  H6  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
 92Z  N1  C4  C   120.33  3.000
 92Z  C   C4  O   120.77  3.000
 92Z  N1  C4  O   118.90  3.000
 92Z  C1  C   N   125.41  3.000
 92Z  N   C   C4  115.50  3.000
 92Z  C1  C   C4  119.05  3.000
 92Z  H2  N   H1  111.79  3.000
 92Z  H2  N   C   114.96  3.000
 92Z  H1  N   C   114.97  3.000
 92Z  C3  N1  C4  119.31  3.000
 92Z  H3  C3  C2  116.72  3.000
 92Z  H3  C3  N1  117.00  3.000
 92Z  C2  C3  N1  126.27  3.000
 92Z  H5  C2  H4  103.65  3.000
 92Z  H5  C2  C1  111.80  3.000
 92Z  H4  C2  C1  111.73  3.000
 92Z  H5  C2  C3  107.72  3.000
 92Z  H4  C2  C3  107.69  3.000
 92Z  C1  C2  C3  113.66  3.000
 92Z  H6  C1  C2  117.94  3.000
 92Z  H6  C1  C   120.72  3.000
 92Z  C2  C1  C   121.33  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
 92Z  Var_01  C2  C3  N1  C4   0.14  30.0  1
 92Z  Var_02  C2  C1  C   C4   1.94  30.0  1
 92Z  Var_03  C3  C2  C1  C   -0.51  30.0  1
 92Z  Var_04  C1  C   C4  N1  -2.45  30.0  1
 92Z  Var_05  H1  N   C   C4  29.94  30.0  2

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
 92Z  plan-1  O   0.020
 92Z  plan-1  C4  0.020
 92Z  plan-1  C   0.020
 92Z  plan-1  N1  0.020

