# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:10:03 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccn1
#
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
 6PC  6PC  'pyridine-2-carboxylic acid'  ligand  14  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6PC
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
 6PC  C1   C  CR6   0   0.093   0.1557  -0.0394   0.0009
 6PC  C3   C  CR16  0  -0.077  -1.7490   1.2002   0.0564
 6PC  C4   C  CR16  0  -0.304  -2.5505   0.0642   0.0399
 6PC  C2   C  C     0   0.526   1.6489  -0.0867  -0.0210
 6PC  C5   C  CR16  0  -0.148  -1.9369  -1.1763   0.0031
 6PC  C6   C  CR16  0  -0.287  -0.5515  -1.2342  -0.0177
 6PC  O1   O  O     0  -0.431   2.2725  -1.1193  -0.0593
 6PC  O2   O  OH1   0  -0.580   2.2037   1.1105   0.0059
 6PC  N2   N  N     0  -0.400  -0.4268   1.1541   0.0378
 6PC  H3   H  HCR6  0   0.273  -2.1989   2.1860   0.0861
 6PC  H4   H  HCR6  0   0.282  -3.6272   0.1590   0.0550
 6PC  H5   H  HCR6  0   0.284  -2.5250  -2.0839  -0.0093
 6PC  H6   H  HCR6  0   0.282  -0.0353  -2.1832  -0.0476
 6PC  HO2  H  HOH1  0   0.487   3.1683   1.0204  -0.0078

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
 6PC  C1  C2   single    1.494  0.020  1.494
 6PC  C1  C6   aromatic  1.389  0.020  1.389
 6PC  C1  N2   aromatic  1.329  0.020  1.329
 6PC  C3  C4   aromatic  1.390  0.020  1.390
 6PC  C3  N2   aromatic  1.323  0.020  1.323
 6PC  C3  H3   single    0.930  0.020  1.080
 6PC  C4  C5   aromatic  1.384  0.020  1.384
 6PC  C4  H4   single    0.930  0.020  1.080
 6PC  C2  O1   double    1.207  0.020  1.207
 6PC  C2  O2   single    1.320  0.020  1.320
 6PC  C5  C6   aromatic  1.387  0.020  1.387
 6PC  C5  H5   single    0.930  0.020  1.080
 6PC  C6  H6   single    0.930  0.020  1.080
 6PC  O2  HO2  single    0.850  0.020  0.980

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
 6PC  N2   C1  C6  123.37  3.000
 6PC  N2   C1  C2  117.84  3.000
 6PC  C6   C1  C2  118.79  3.000
 6PC  H3   C3  N2  116.53  3.000
 6PC  H3   C3  C4  120.27  3.000
 6PC  N2   C3  C4  123.19  3.000
 6PC  H4   C4  C5  121.36  3.000
 6PC  H4   C4  C3  120.16  3.000
 6PC  C5   C4  C3  118.48  3.000
 6PC  O2   C2  O1  124.02  3.000
 6PC  O2   C2  C1  113.03  3.000
 6PC  O1   C2  C1  122.95  3.000
 6PC  H5   C5  C6  120.53  3.000
 6PC  H5   C5  C4  120.75  3.000
 6PC  C6   C5  C4  118.73  3.000
 6PC  H6   C6  C5  120.95  3.000
 6PC  H6   C6  C1  120.85  3.000
 6PC  C5   C6  C1  118.21  3.000
 6PC  HO2  O2  C2  109.51  3.000
 6PC  C3   N2  C1  118.02  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
 6PC  CONST_01  C4   C5  C6  C1    0.00   0.0  0
 6PC  CONST_02  C4   C3  N2  C1    0.00   0.0  0
 6PC  CONST_03  C6   C5  C4  C3    0.00   0.0  0
 6PC  CONST_04  C6   C1  N2  C3    0.00   0.0  0
 6PC  CONST_05  N2   C3  C4  C5    0.00   0.0  0
 6PC  CONST_06  N2   C1  C6  C5    0.00   0.0  0
 6PC  CONST_07  C2   C1  N2  C3  180.00   0.0  0
 6PC  CONST_08  C5   C6  C1  C2  180.00   0.0  0
 6PC  CONST_09  H5   C5  C6  C1  180.00   0.0  0
 6PC  CONST_10  H3   C3  N2  C1  180.00   0.0  0
 6PC  CONST_11  H6   C6  C5  C4  180.00   0.0  0
 6PC  CONST_12  H4   C4  C5  C6  180.00   0.0  0
 6PC  CONST_13  HO2  O2  C2  C1  180.00   0.0  0
 6PC  Var_01    O1   C2  C1  C6    0.29  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
 6PC  plan-1  C1   0.020
 6PC  plan-1  C3   0.020
 6PC  plan-1  C4   0.020
 6PC  plan-1  C2   0.020
 6PC  plan-1  C5   0.020
 6PC  plan-1  C6   0.020
 6PC  plan-1  N2   0.020
 6PC  plan-1  H3   0.020
 6PC  plan-1  H4   0.020
 6PC  plan-1  H5   0.020
 6PC  plan-1  H6   0.020
 6PC  plan-2  C1   0.020
 6PC  plan-2  C2   0.020
 6PC  plan-2  O1   0.020
 6PC  plan-2  O2   0.020
 6PC  plan-2  HO2  0.020

