# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:16:41 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-(furan-2-yl)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(c1)c2occc2
#
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
 XXO  XXO  '2-(furan-2-yl)pyridine-4-carboxylic acid'  ligand  20  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XXO
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
 XXO  CAA  C  CR5    0   0.351   1.9781   0.1094   0.0184
 XXO  CAC  C  CR15   0   0.001   3.5802  -1.3683   0.0274
 XXO  CAD  C  CR15   0  -0.335   4.1902  -0.1587   0.0440
 XXO  CAE  C  CR15   0  -0.358   3.1455   0.8090   0.0383
 XXO  CAF  C  CR6    0   0.156   0.5865   0.5351   0.0022
 XXO  CAH  C  CR16   0  -0.076  -0.8531   2.3000  -0.0017
 XXO  CAI  C  CR16   0  -0.357  -1.9655   1.4717  -0.0284
 XXO  CAJ  C  CR6    0   0.001  -1.7736   0.0956  -0.0405
 XXO  CAK  C  CR16   0  -0.357  -0.4681  -0.3761  -0.0250
 XXO  CAL  C  C      0   0.405  -2.9579  -0.8714  -0.0704
 XXO  NAG  N  N      0  -0.431   0.3937   1.8554   0.0137
 XXO  OAB  O  O      0  -0.415   2.2422  -1.2150   0.0118
 XXO  OAM  O  OC    -1  -0.583  -4.0877  -0.3525  -0.0709
 XXO  OAN  O  O      0  -0.582  -2.6785  -2.0830  -0.0916
 XXO  HAC  H  HCR5   0   0.280   3.9511  -2.3803   0.0238
 XXO  HAD  H  HCR5   0   0.267   5.2524   0.0227   0.0592
 XXO  HAE  H  HCR5   0   0.262   3.2468   1.8815   0.0475
 XXO  HAH  H  HCR6   0   0.257  -0.9776   3.3775   0.0078
 XXO  HAI  H  HCR6   0   0.258  -2.9602   1.8941  -0.0399
 XXO  HAK  H  HCR6   0   0.256  -0.2882  -1.4420  -0.0348

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
 XXO  CAD  CAE  aromatic  1.424  0.020  1.424
 XXO  CAD  CAC  aromatic  1.355  0.020  1.355
 XXO  CAE  CAA  aromatic  1.361  0.020  1.361
 XXO  CAC  OAB  aromatic  1.347  0.020  1.347
 XXO  OAB  CAA  aromatic  1.350  0.020  1.350
 XXO  CAA  CAF  single    1.455  0.020  1.455
 XXO  CAK  CAF  aromatic  1.394  0.020  1.394
 XXO  CAK  CAJ  aromatic  1.388  0.020  1.388
 XXO  CAF  NAG  aromatic  1.334  0.020  1.334
 XXO  OAN  CAL  deloc     1.244  0.020  1.244
 XXO  CAL  OAM  deloc     1.243  0.020  1.243
 XXO  CAL  CAJ  single    1.529  0.020  1.529
 XXO  CAJ  CAI  aromatic  1.389  0.020  1.389
 XXO  NAG  CAH  aromatic  1.324  0.020  1.324
 XXO  CAI  CAH  aromatic  1.387  0.020  1.387
 XXO  CAC  HAC  single    0.930  0.020  1.080
 XXO  CAD  HAD  single    0.930  0.020  1.080
 XXO  CAE  HAE  single    0.930  0.020  1.080
 XXO  CAH  HAH  single    0.930  0.020  1.080
 XXO  CAI  HAI  single    0.930  0.020  1.080
 XXO  CAK  HAK  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
 XXO  OAB  CAA  CAF  118.29  3.000
 XXO  CAF  CAA  CAE  132.06  3.000
 XXO  OAB  CAA  CAE  109.65  3.000
 XXO  HAC  CAC  OAB  116.66  3.000
 XXO  HAC  CAC  CAD  133.11  3.000
 XXO  OAB  CAC  CAD  110.23  3.000
 XXO  HAD  CAD  CAE  127.50  3.000
 XXO  HAD  CAD  CAC  126.45  3.000
 XXO  CAE  CAD  CAC  106.04  3.000
 XXO  HAE  CAE  CAD  127.41  3.000
 XXO  HAE  CAE  CAA  126.33  3.000
 XXO  CAD  CAE  CAA  106.26  3.000
 XXO  NAG  CAF  CAK  122.52  3.000
 XXO  NAG  CAF  CAA  115.31  3.000
 XXO  CAK  CAF  CAA  122.17  3.000
 XXO  HAH  CAH  NAG  116.21  3.000
 XXO  HAH  CAH  CAI  120.09  3.000
 XXO  NAG  CAH  CAI  123.70  3.000
 XXO  HAI  CAI  CAJ  120.94  3.000
 XXO  HAI  CAI  CAH  120.32  3.000
 XXO  CAJ  CAI  CAH  118.74  3.000
 XXO  CAL  CAJ  CAK  120.91  3.000
 XXO  CAL  CAJ  CAI  121.29  3.000
 XXO  CAK  CAJ  CAI  117.80  3.000
 XXO  HAK  CAK  CAJ  119.44  3.000
 XXO  HAK  CAK  CAF  121.25  3.000
 XXO  CAJ  CAK  CAF  119.31  3.000
 XXO  OAN  CAL  OAM  127.65  3.000
 XXO  OAM  CAL  CAJ  116.10  3.000
 XXO  OAN  CAL  CAJ  116.25  3.000
 XXO  CAH  NAG  CAF  117.93  3.000
 XXO  CAC  OAB  CAA  107.81  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
 XXO  CONST_01  CAC  CAD  CAE  CAA    0.00   0.0  0
 XXO  CONST_02  CAD  CAC  OAB  CAA    0.00   0.0  0
 XXO  CONST_03  CAJ  CAK  CAF  CAA  180.00   0.0  0
 XXO  CONST_04  CAH  NAG  CAF  CAA  180.00   0.0  0
 XXO  CONST_05  CAE  CAA  OAB  CAC    0.00   0.0  0
 XXO  CONST_06  CAF  CAA  OAB  CAC  180.00   0.0  0
 XXO  CONST_07  OAB  CAA  CAE  CAD    0.00   0.0  0
 XXO  CONST_08  CAF  CAA  CAE  CAD  180.00   0.0  0
 XXO  CONST_09  OAB  CAC  CAD  CAE    0.00   0.0  0
 XXO  CONST_10  CAK  CAF  CAA  CAE  180.00   0.0  0
 XXO  CONST_11  NAG  CAF  CAA  CAE    0.00   0.0  0
 XXO  CONST_12  CAI  CAJ  CAK  CAF    0.00   0.0  0
 XXO  CONST_13  CAI  CAH  NAG  CAF    0.00   0.0  0
 XXO  CONST_14  CAK  CAF  NAG  CAH    0.00   0.0  0
 XXO  CONST_15  CAK  CAJ  CAI  CAH    0.00   0.0  0
 XXO  CONST_16  NAG  CAF  CAK  CAJ    0.00   0.0  0
 XXO  CONST_17  NAG  CAH  CAI  CAJ    0.00   0.0  0
 XXO  CONST_18  OAB  CAA  CAF  CAK    0.00   0.0  0
 XXO  CONST_19  OAB  CAA  CAF  NAG  180.00   0.0  0
 XXO  CONST_20  CAL  CAJ  CAK  CAF  180.00   0.0  0
 XXO  CONST_21  CAL  CAJ  CAI  CAH  180.00   0.0  0
 XXO  CONST_22  HAD  CAD  CAE  CAA  180.00   0.0  0
 XXO  CONST_23  HAC  CAC  OAB  CAA  180.00   0.0  0
 XXO  CONST_24  HAK  CAK  CAF  CAA    0.00   0.0  0
 XXO  CONST_25  HAE  CAE  CAD  CAC  180.00   0.0  0
 XXO  CONST_26  HAH  CAH  NAG  CAF  180.00   0.0  0
 XXO  CONST_27  HAI  CAI  CAJ  CAK  180.00   0.0  0
 XXO  Var_01    OAN  CAL  CAJ  CAI  179.36  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
 XXO  plan-1  CAA  0.020
 XXO  plan-1  CAC  0.020
 XXO  plan-1  CAD  0.020
 XXO  plan-1  CAE  0.020
 XXO  plan-1  CAF  0.020
 XXO  plan-1  OAB  0.020
 XXO  plan-1  HAC  0.020
 XXO  plan-1  HAD  0.020
 XXO  plan-1  HAE  0.020
 XXO  plan-2  CAA  0.020
 XXO  plan-2  CAF  0.020
 XXO  plan-2  CAH  0.020
 XXO  plan-2  CAI  0.020
 XXO  plan-2  CAJ  0.020
 XXO  plan-2  CAK  0.020
 XXO  plan-2  CAL  0.020
 XXO  plan-2  NAG  0.020
 XXO  plan-2  HAH  0.020
 XXO  plan-2  HAI  0.020
 XXO  plan-2  HAK  0.020
 XXO  plan-3  CAJ  0.020
 XXO  plan-3  CAL  0.020
 XXO  plan-3  OAM  0.020
 XXO  plan-3  OAN  0.020

