# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:35:48 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  13  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   0.041   0.1414  -0.0360   0.0242
 6PC  C3  C  CR16   0  -0.090  -1.7814   1.2006   0.0338
 6PC  C4  C  CR16   0  -0.323  -2.5897   0.0729   0.0194
 6PC  C2  C  C      0   0.388   1.6721  -0.0709   0.0234
 6PC  C5  C  CR16   0  -0.154  -1.9723  -1.1684   0.0074
 6PC  C6  C  CR16   0  -0.316  -0.5878  -1.2229   0.0126
 6PC  O1  O  O      0  -0.591   2.1874  -1.2054   0.0533
 6PC  O2  O  OC    -1  -0.589   2.2559   1.0234  -0.0082
 6PC  N2  N  N      0  -0.407  -0.4557   1.1543   0.0343
 6PC  H3  H  HCR6   0   0.254  -2.2300   2.1891   0.0449
 6PC  H4  H  HCR6   0   0.265  -3.6667   0.1711   0.0173
 6PC  H5  H  HCR6   0   0.267  -2.5608  -2.0769  -0.0052
 6PC  H6  H  HCR6   0   0.256  -0.0697  -2.1710   0.0042

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    1.531  0.020  1.531
 6PC  C1  C6  aromatic  1.393  0.020  1.393
 6PC  C1  N2  aromatic  1.332  0.020  1.332
 6PC  C3  C4  aromatic  1.388  0.020  1.388
 6PC  C3  N2  aromatic  1.327  0.020  1.327
 6PC  C3  H3  single    0.930  0.020  1.080
 6PC  C4  C5  aromatic  1.386  0.020  1.386
 6PC  C4  H4  single    0.930  0.020  1.080
 6PC  C2  O1  deloc     1.246  0.020  1.246
 6PC  C2  O2  deloc     1.241  0.020  1.241
 6PC  C5  C6  aromatic  1.386  0.020  1.386
 6PC  C5  H5  single    0.930  0.020  1.080
 6PC  C6  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
 6PC  N2  C1  C6  121.80  3.000
 6PC  N2  C1  C2  117.94  3.000
 6PC  C6  C1  C2  120.26  3.000
 6PC  H3  C3  N2  116.41  3.000
 6PC  H3  C3  C4  119.97  3.000
 6PC  N2  C3  C4  123.63  3.000
 6PC  H4  C4  C5  121.65  3.000
 6PC  H4  C4  C3  120.43  3.000
 6PC  C5  C4  C3  117.93  3.000
 6PC  O2  C2  O1  127.51  3.000
 6PC  O2  C2  C1  116.77  3.000
 6PC  O1  C2  C1  115.72  3.000
 6PC  H5  C5  C6  120.68  3.000
 6PC  H5  C5  C4  120.62  3.000
 6PC  C6  C5  C4  118.70  3.000
 6PC  H6  C6  C5  120.91  3.000
 6PC  H6  C6  C1  119.78  3.000
 6PC  C5  C6  C1  119.31  3.000
 6PC  C3  N2  C1  118.64  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  Var_01    O1  C2  C1  C6   -2.11  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

