# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:05:48 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2,2-difluoro-3,3-dihydroxybutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(O)(O)C(F)(F)C(O)=O
#
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
 OAF  OAF  '2,2-difluoro-3,3-dihydroxybutanedioic acid'  ligand  14  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OAF
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
 OAF  O2   O  OC    -1  -0.590  -2.3163  -0.6773  -1.1585
 OAF  C1   C  C      0   0.369  -1.8587  -0.1673  -0.1172
 OAF  O1   O  O      0  -0.581  -2.3806  -0.0958   1.0045
 OAF  C2   C  CT     0   0.263  -0.4651   0.5197  -0.2780
 OAF  O4   O  OH1    0  -0.687  -0.1433   0.5926  -1.6186
 OAF  O3   O  OH1    0  -0.674  -0.5226   1.8098   0.2518
 OAF  C3   C  CT     0   0.623   0.6422  -0.2917   0.4209
 OAF  F1   F  F      0  -0.363   0.5379  -0.1419   1.7777
 OAF  F2   F  F      0  -0.361   0.3973  -1.6173   0.1841
 OAF  C4   C  C      0   0.307   2.0794   0.0788  -0.0205
 OAF  O5   O  OC    -1  -0.589   2.6766  -0.7477  -0.7228
 OAF  O6   O  O      0  -0.598   2.4709   1.1830   0.3882
 OAF  HO4  H  HOH1   0   0.441  -0.8884   0.1457  -2.0632
 OAF  HO3  H  HOH1   0   0.441  -1.1192   1.7764   1.0103

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
 OAF  C1  O2   deloc   1.246  0.020  1.246
 OAF  C2  C1   single  1.562  0.020  1.562
 OAF  O1  C1   deloc   1.239  0.020  1.239
 OAF  O4  C2   single  1.381  0.020  1.381
 OAF  O3  C2   single  1.396  0.020  1.396
 OAF  C2  C3   single  1.540  0.020  1.540
 OAF  O4  HO4  single  0.850  0.020  0.980
 OAF  O3  HO3  single  0.850  0.020  0.980
 OAF  C4  C3   single  1.548  0.020  1.548
 OAF  F2  C3   single  1.369  0.020  1.369
 OAF  C3  F1   single  1.369  0.020  1.369
 OAF  O6  C4   deloc   1.241  0.020  1.241
 OAF  C4  O5   deloc   1.238  0.020  1.238

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
 OAF  C2   C1  O1  116.33  3.000
 OAF  O1   C1  O2  128.69  3.000
 OAF  C2   C1  O2  114.93  3.000
 OAF  C3   C2  O3  110.13  3.000
 OAF  C3   C2  O4  107.51  3.000
 OAF  O3   C2  O4  109.23  3.000
 OAF  C3   C2  C1  111.28  3.000
 OAF  O3   C2  C1  109.31  3.000
 OAF  O4   C2  C1  109.34  3.000
 OAF  HO4  O4  C2  103.90  3.000
 OAF  HO3  O3  C2  106.95  3.000
 OAF  C4   C3  F2  110.40  3.000
 OAF  F2   C3  F1  105.30  3.000
 OAF  C4   C3  F1  109.09  3.000
 OAF  F1   C3  C2  109.71  3.000
 OAF  F2   C3  C2  107.64  3.000
 OAF  C4   C3  C2  114.32  3.000
 OAF  O6   C4  O5  128.96  3.000
 OAF  O5   C4  C3  116.72  3.000
 OAF  O6   C4  C3  114.32  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
 OAF  Var_01  O4  C2  C1  O2    9.65  30.0  2
 OAF  Var_02  C4  C3  C2  C1  163.27  30.0  3
 OAF  Var_03  O6  C4  C3  C2   71.60  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
 OAF  plan-1  O2  0.020
 OAF  plan-1  C1  0.020
 OAF  plan-1  O1  0.020
 OAF  plan-1  C2  0.020
 OAF  plan-2  C3  0.020
 OAF  plan-2  C4  0.020
 OAF  plan-2  O5  0.020
 OAF  plan-2  O6  0.020

