# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:49:59 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-oxo-1H-pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC=CNC1=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
 ES6  ES6  '2-oxo-1H-pyridine-3-carboxylic acid'  ligand  14  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ES6
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
 ES6  O01   O  O      0  -0.603   2.1958  -1.5243   0.1846
 ES6  C02   C  C      0   0.404   1.7394  -0.3833  -0.0345
 ES6  O03   O  OC    -1  -0.586   2.3990   0.6402  -0.2835
 ES6  C04   C  CR6    0  -0.348   0.2195  -0.2621  -0.0152
 ES6  C05   C  CR16   0  -0.143  -0.5344  -1.4036  -0.0568
 ES6  C06   C  CR16   0  -0.390  -1.9454  -1.4025  -0.0895
 ES6  C07   C  CR16   0   0.052  -2.5683  -0.1976  -0.0654
 ES6  N08   N  NR16   0  -0.652  -1.8409   0.9348  -0.0063
 ES6  C09   C  CR6    0   0.509  -0.4534   1.0235   0.0342
 ES6  O10   O  O      0  -0.496   0.0496   2.1384   0.1224
 ES6  H05   H  HCR6   0   0.263  -0.0128  -2.3520  -0.0722
 ES6  H06   H  HCR6   0   0.268  -2.5157  -2.3176  -0.1338
 ES6  H07   H  HCR6   0   0.307  -3.6411  -0.0737  -0.0890
 ES6  HN08  H  HNR6   0   0.415  -2.3334   1.8172   0.0232

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
 ES6  O01  C02   deloc   1.248  0.020  1.248
 ES6  C02  O03   deloc   1.243  0.020  1.243
 ES6  C02  C04   single  1.525  0.020  1.525
 ES6  C04  C05   double  1.369  0.020  1.369
 ES6  C04  C09   single  1.452  0.020  1.452
 ES6  C05  C06   single  1.411  0.020  1.411
 ES6  C05  H05   single  0.930  0.020  1.080
 ES6  C06  C07   double  1.357  0.020  1.357
 ES6  C06  H06   single  0.930  0.020  1.080
 ES6  C07  N08   single  1.347  0.020  1.347
 ES6  C07  H07   single  0.930  0.020  1.080
 ES6  N08  C09   single  1.391  0.020  1.391
 ES6  N08  HN08  single  0.860  0.020  1.020
 ES6  C09  O10   double  1.226  0.020  1.226

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
 ES6  C04   C02  O03  117.78  3.000
 ES6  C04   C02  O01  115.78  3.000
 ES6  O03   C02  O01  126.43  3.000
 ES6  C09   C04  C05  118.96  3.000
 ES6  C09   C04  C02  122.19  3.000
 ES6  C05   C04  C02  118.84  3.000
 ES6  H05   C05  C06  118.82  3.000
 ES6  H05   C05  C04  117.76  3.000
 ES6  C06   C05  C04  123.42  3.000
 ES6  H06   C06  C07  120.74  3.000
 ES6  H06   C06  C05  121.91  3.000
 ES6  C07   C06  C05  117.34  3.000
 ES6  H07   C07  N08  116.15  3.000
 ES6  H07   C07  C06  123.89  3.000
 ES6  N08   C07  C06  119.96  3.000
 ES6  HN08  N08  C09  115.44  3.000
 ES6  HN08  N08  C07  118.16  3.000
 ES6  C09   N08  C07  126.40  3.000
 ES6  O10   C09  N08  117.98  3.000
 ES6  O10   C09  C04  128.12  3.000
 ES6  N08   C09  C04  113.88  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
 ES6  CONST_01  C07   N08  C09  C04    0.00   0.0  0
 ES6  CONST_02  O10   C09  N08  C07  180.00   0.0  0
 ES6  CONST_03  HN08  N08  C09  C04  180.00   0.0  0
 ES6  Var_01    C05   C04  C02  O01  -13.99  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
 ES6  plan-1  C02   0.020
 ES6  plan-1  C04   0.020
 ES6  plan-1  C05   0.020
 ES6  plan-1  C06   0.020
 ES6  plan-1  C07   0.020
 ES6  plan-1  N08   0.020
 ES6  plan-1  C09   0.020
 ES6  plan-1  O10   0.020
 ES6  plan-1  H05   0.020
 ES6  plan-1  H06   0.020
 ES6  plan-1  H07   0.020
 ES6  plan-1  HN08  0.020
 ES6  plan-2  O01   0.020
 ES6  plan-2  C02   0.020
 ES6  plan-2  O03   0.020
 ES6  plan-2  C04   0.020

