# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 13:55:47 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  16  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  OH1   0  -0.583  -2.2676  -1.0470  -0.6883
 OAF  C1   C  C     0   0.528  -1.8415  -0.1709   0.1967
 OAF  O1   O  O     0  -0.456  -2.4302   0.1698   1.1841
 OAF  C2   C  CT    0   0.270  -0.4937   0.4629  -0.2333
 OAF  O4   O  OH1   0  -0.618  -0.6238   1.0680  -1.4744
 OAF  O3   O  OH1   0  -0.670  -0.0793   1.3861   0.6837
 OAF  C3   C  CT    0   0.690   0.6292  -0.6003  -0.2362
 OAF  F1   F  F     0  -0.263   0.4838  -1.3732   0.8653
 OAF  F2   F  F     0  -0.293   0.5143  -1.4078  -1.3098
 OAF  C4   C  C     0   0.456   2.0209   0.0459  -0.2661
 OAF  O5   O  OH1   0  -0.660   2.6320  -0.0492   0.8901
 OAF  O6   O  O     0  -0.276   2.4569   0.5379  -1.2677
 OAF  HO2  H  HOH1  0   0.503  -3.1361  -1.4015  -0.4380
 OAF  HO4  H  HOH1  0   0.459  -1.0060   0.4700  -2.1294
 OAF  HO3  H  HOH1  0   0.469  -0.7964   1.9904   0.9196
 OAF  HO5  H  HOH1  0   0.444   3.5033   0.3778   0.8457

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   single  1.316  0.020  1.316
 OAF  O2  HO2  single  0.850  0.020  0.980
 OAF  C2  C1   single  1.550  0.020  1.550
 OAF  O1  C1   double  1.199  0.020  1.199
 OAF  O4  C2   single  1.387  0.020  1.387
 OAF  O3  C2   single  1.366  0.020  1.366
 OAF  C2  C3   single  1.546  0.020  1.546
 OAF  O4  HO4  single  0.850  0.020  0.980
 OAF  O3  HO3  single  0.850  0.020  0.980
 OAF  C4  C3   single  1.535  0.020  1.535
 OAF  F2  C3   single  1.348  0.020  1.348
 OAF  C3  F1   single  1.353  0.020  1.353
 OAF  O6  C4   double  1.198  0.020  1.198
 OAF  C4  O5   single  1.311  0.020  1.311
 OAF  O5  HO5  single  0.850  0.020  0.980

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  HO2  O2  C1  111.06  3.000
 OAF  C2   C1  O1  122.63  3.000
 OAF  O1   C1  O2  125.72  3.000
 OAF  C2   C1  O2  111.54  3.000
 OAF  C3   C2  O3  104.22  3.000
 OAF  C3   C2  O4  111.50  3.000
 OAF  O3   C2  O4  109.54  3.000
 OAF  C3   C2  C1  110.53  3.000
 OAF  O3   C2  C1  110.73  3.000
 OAF  O4   C2  C1  110.18  3.000
 OAF  HO4  O4  C2  111.95  3.000
 OAF  HO3  O3  C2  111.17  3.000
 OAF  C4   C3  F2  108.29  3.000
 OAF  F2   C3  F1  107.27  3.000
 OAF  C4   C3  F1  110.72  3.000
 OAF  F1   C3  C2  108.25  3.000
 OAF  F2   C3  C2  110.57  3.000
 OAF  C4   C3  C2  111.65  3.000
 OAF  O6   C4  O5  126.68  3.000
 OAF  O5   C4  C3  112.01  3.000
 OAF  O6   C4  C3  121.28  3.000
 OAF  HO5  O5  C4  110.23  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  CONST_01  HO2  O2  C1  O1     0.00   0.0  0
 OAF  CONST_02  HO5  O5  C4  C3   180.00   0.0  0
 OAF  Var_01    O4   C2  C1  O2    57.56  30.0  2
 OAF  Var_02    C4   C3  C2  C1  -163.98  30.0  3
 OAF  Var_03    O6   C4  C3  C2   -74.81  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-1  HO2  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
 OAF  plan-2  HO5  0.020

