# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:52:25 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1occc1
#
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
 FOA  FOA  'furan-2-carboxylic acid  '  ligand  11  8  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FOA
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
 FOA  C1  C  C      0   0.345   1.3565  -0.0010  -0.0084
 FOA  C2  C  CR5    0   0.174  -0.1380  -0.1271  -0.0022
 FOA  C3  C  CR15   0  -0.354  -0.9567  -1.2123  -0.0317
 FOA  C4  C  CR15   0  -0.339  -2.2929  -0.7174  -0.0075
 FOA  C5  C  CR15   0  -0.010  -2.1829   0.6329   0.0347
 FOA  O6  O  O      0  -0.596   1.9733  -1.0815  -0.0565
 FOA  O7  O  OC    -1  -0.601   1.8229   1.1509   0.0322
 FOA  O8  O  O      0  -0.404  -0.8898   0.9988   0.0384
 FOA  H3  H  HCR5   0   0.253  -0.6453  -2.2435  -0.0661
 FOA  H4  H  HCR5   0   0.258  -3.2089  -1.2860  -0.0212
 FOA  H5  H  HCR5   0   0.274  -2.9134   1.4258   0.0631

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
 FOA  C1  C2  single    1.500  0.020  1.500
 FOA  C1  O6  deloc     1.245  0.020  1.245
 FOA  C1  O7  deloc     1.243  0.020  1.243
 FOA  C2  C3  aromatic  1.360  0.020  1.360
 FOA  C2  O8  aromatic  1.354  0.020  1.354
 FOA  C3  C4  aromatic  1.425  0.020  1.425
 FOA  C3  H3  single    0.930  0.020  1.080
 FOA  C4  C5  aromatic  1.355  0.020  1.355
 FOA  C4  H4  single    0.930  0.020  1.080
 FOA  C5  O8  aromatic  1.344  0.020  1.344
 FOA  C5  H5  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
 FOA  O7  C1  O6  128.27  3.000
 FOA  O7  C1  C2  116.84  3.000
 FOA  O6  C1  C2  114.89  3.000
 FOA  O8  C2  C3  109.26  3.000
 FOA  O8  C2  C1  118.91  3.000
 FOA  C3  C2  C1  131.83  3.000
 FOA  H3  C3  C4  127.13  3.000
 FOA  H3  C3  C2  126.18  3.000
 FOA  C4  C3  C2  106.68  3.000
 FOA  H4  C4  C5  126.49  3.000
 FOA  H4  C4  C3  127.83  3.000
 FOA  C5  C4  C3  105.69  3.000
 FOA  H5  C5  O8  116.85  3.000
 FOA  H5  C5  C4  132.71  3.000
 FOA  O8  C5  C4  110.45  3.000
 FOA  C5  O8  C2  107.92  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
 FOA  CONST_01  C5  C4  C3  C2    0.00   0.0  0
 FOA  CONST_02  C4  C5  O8  C2    0.00   0.0  0
 FOA  CONST_03  C5  O8  C2  C3    0.00   0.0  0
 FOA  CONST_04  O8  C5  C4  C3    0.00   0.0  0
 FOA  CONST_05  O8  C2  C3  C4    0.00   0.0  0
 FOA  CONST_06  C4  C3  C2  C1  180.00   0.0  0
 FOA  CONST_07  C5  O8  C2  C1  180.00   0.0  0
 FOA  CONST_08  H4  C4  C3  C2  180.00   0.0  0
 FOA  CONST_09  H5  C5  O8  C2  180.00   0.0  0
 FOA  CONST_10  H3  C3  C4  C5  180.00   0.0  0
 FOA  Var_01    O6  C1  C2  C3    0.44  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
 FOA  plan-1  C1  0.020
 FOA  plan-1  C2  0.020
 FOA  plan-1  C3  0.020
 FOA  plan-1  C4  0.020
 FOA  plan-1  C5  0.020
 FOA  plan-1  O8  0.020
 FOA  plan-1  H3  0.020
 FOA  plan-1  H4  0.020
 FOA  plan-1  H5  0.020
 FOA  plan-2  C1  0.020
 FOA  plan-2  C2  0.020
 FOA  plan-2  O6  0.020
 FOA  plan-2  O7  0.020

