# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:41:39 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-chloropyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(Cl)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
 AO4  AO4  '2-chloropyridine-4-carboxylic acid'  ligand  14  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AO4
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
 AO4  CAH  C   C     0   0.552   2.3447   0.4109  -0.0046
 AO4  OAI  O   OH1   0  -0.584   2.3315   1.7282   0.0729
 AO4  OAJ  O   O     0  -0.418   3.3437  -0.2576  -0.0764
 AO4  CAF  C   CR6   0   0.024   0.9728  -0.1787   0.0050
 AO4  CAA  C   CR16  0  -0.280  -0.1688   0.6091   0.0296
 AO4  CAB  C   CR6   0   0.174  -1.3893  -0.0505   0.0325
 AO4  CL1  CL  CL    0  -0.092  -2.8408   0.8959   0.0598
 AO4  NAC  N   N     0  -0.380  -1.5383  -1.3515   0.0166
 AO4  CAD  C   CR16  0  -0.049  -0.4378  -2.0975  -0.0056
 AO4  CAE  C   CR16  0  -0.326   0.8375  -1.5622  -0.0140
 AO4  H1   H   HOH1  0   0.496   3.2361   2.0769   0.0627
 AO4  HAA  H   HCR6  0   0.305  -0.1281   1.6878   0.0441
 AO4  HAD  H   HCR6  0   0.288  -0.5826  -3.1704  -0.0172
 AO4  HAE  H   HCR6  0   0.290   1.6990  -2.2134  -0.0330

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
 AO4  CL1  CAB  single    1.733  0.020  1.733
 AO4  CAA  CAB  aromatic  1.387  0.020  1.387
 AO4  CAA  CAF  aromatic  1.387  0.020  1.387
 AO4  CAB  NAC  aromatic  1.310  0.020  1.310
 AO4  OAJ  CAH  double    1.204  0.020  1.204
 AO4  CAH  CAF  single    1.493  0.020  1.493
 AO4  CAH  OAI  single    1.320  0.020  1.320
 AO4  CAF  CAE  aromatic  1.390  0.020  1.390
 AO4  NAC  CAD  aromatic  1.330  0.020  1.330
 AO4  CAE  CAD  aromatic  1.383  0.020  1.383
 AO4  OAI  H1   single    0.850  0.020  0.980
 AO4  CAA  HAA  single    0.930  0.020  1.080
 AO4  CAD  HAD  single    0.930  0.020  1.080
 AO4  CAE  HAE  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
 AO4  CAF  CAH  OAJ  122.92  3.000
 AO4  CAF  CAH  OAI  112.61  3.000
 AO4  OAJ  CAH  OAI  124.47  3.000
 AO4  H1   OAI  CAH  110.43  3.000
 AO4  CAE  CAF  CAA  119.03  3.000
 AO4  CAE  CAF  CAH  118.83  3.000
 AO4  CAA  CAF  CAH  122.14  3.000
 AO4  HAA  CAA  CAB  120.55  3.000
 AO4  HAA  CAA  CAF  122.45  3.000
 AO4  CAB  CAA  CAF  117.00  3.000
 AO4  NAC  CAB  CL1  116.58  3.000
 AO4  NAC  CAB  CAA  124.92  3.000
 AO4  CL1  CAB  CAA  118.50  3.000
 AO4  CAD  NAC  CAB  117.60  3.000
 AO4  HAD  CAD  CAE  120.46  3.000
 AO4  HAD  CAD  NAC  116.44  3.000
 AO4  CAE  CAD  NAC  123.10  3.000
 AO4  HAE  CAE  CAD  120.15  3.000
 AO4  HAE  CAE  CAF  121.50  3.000
 AO4  CAD  CAE  CAF  118.35  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
 AO4  CONST_01  NAC  CAB  CAA  CAF    0.00   0.0  0
 AO4  CONST_02  NAC  CAD  CAE  CAF    0.00   0.0  0
 AO4  CONST_03  CAD  NAC  CAB  CAA    0.00   0.0  0
 AO4  CONST_04  CAD  CAE  CAF  CAA    0.00   0.0  0
 AO4  CONST_05  CAE  CAF  CAA  CAB    0.00   0.0  0
 AO4  CONST_06  CAE  CAD  NAC  CAB    0.00   0.0  0
 AO4  CONST_07  CAB  CAA  CAF  CAH  180.00   0.0  0
 AO4  CONST_08  CAD  CAE  CAF  CAH  180.00   0.0  0
 AO4  CONST_09  CL1  CAB  CAA  CAF  180.00   0.0  0
 AO4  CONST_10  CAD  NAC  CAB  CL1  180.00   0.0  0
 AO4  CONST_11  HAD  CAD  CAE  CAF  180.00   0.0  0
 AO4  CONST_12  HAE  CAE  CAF  CAA  180.00   0.0  0
 AO4  CONST_13  HAA  CAA  CAB  NAC  180.00   0.0  0
 AO4  CONST_14  H1   OAI  CAH  CAF  180.00   0.0  0
 AO4  Var_01    CAA  CAF  CAH  OAI    2.84  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
 AO4  plan-1  CAH  0.020
 AO4  plan-1  CAF  0.020
 AO4  plan-1  CAA  0.020
 AO4  plan-1  CAB  0.020
 AO4  plan-1  CL1  0.020
 AO4  plan-1  NAC  0.020
 AO4  plan-1  CAD  0.020
 AO4  plan-1  CAE  0.020
 AO4  plan-1  HAA  0.020
 AO4  plan-1  HAD  0.020
 AO4  plan-1  HAE  0.020
 AO4  plan-2  CAH  0.020
 AO4  plan-2  OAI  0.020
 AO4  plan-2  OAJ  0.020
 AO4  plan-2  CAF  0.020
 AO4  plan-2  H1   0.020

