# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:53:29 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2,2-difluoropentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(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
 2FT  2FT  '2,2-difluoropentanedioic acid'  ligand  15  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2FT
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
 2FT  O01   O  OC    -1  -0.630   3.8805  -0.4884  -0.0898
 2FT  C02   C  C      0   0.417   2.8556   0.1988   0.1023
 2FT  O03   O  O      0  -0.607   2.8227   1.4028   0.4222
 2FT  C04   C  CH2    0  -0.600   1.5149  -0.5415  -0.0696
 2FT  C05   C  CH2    0  -0.540   0.2833   0.3424   0.0567
 2FT  C06   C  CT     0   0.653  -1.0354  -0.3792  -0.0923
 2FT  F07   F  F      0  -0.376  -1.0893  -1.0094  -1.3166
 2FT  F08   F  F      0  -0.365  -1.1171  -1.3961   0.8238
 2FT  C09   C  C      0   0.305  -2.2617   0.5582   0.0317
 2FT  O10   O  O      0  -0.602  -2.4038   1.3366  -0.9253
 2FT  O11   O  OC    -1  -0.589  -2.9406   0.4591   1.0634
 2FT  H04   H  HCH2   0   0.229   1.5276  -1.0435  -1.0415
 2FT  H04A  H  HCH2   0   0.232   1.4853  -1.3461   0.6719
 2FT  H05   H  HCH2   0   0.236   0.2778   0.8432   1.0283
 2FT  H05A  H  HCH2   0   0.238   0.3096   1.1394  -0.6883

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
 2FT  O01  C02   deloc   1.249  0.020  1.249
 2FT  C02  O03   deloc   1.246  0.020  1.246
 2FT  C02  C04   single  1.541  0.020  1.541
 2FT  C04  C05   single  1.521  0.020  1.521
 2FT  C05  C06   single  1.511  0.020  1.511
 2FT  C06  F07   single  1.378  0.020  1.378
 2FT  C06  F08   single  1.371  0.020  1.371
 2FT  C06  C09   single  1.549  0.020  1.549
 2FT  C09  O10   deloc   1.242  0.020  1.242
 2FT  C09  O11   deloc   1.239  0.020  1.239
 2FT  C04  H04   single  0.970  0.020  1.090
 2FT  C04  H04A  single  0.970  0.020  1.090
 2FT  C05  H05   single  0.970  0.020  1.090
 2FT  C05  H05A  single  0.970  0.020  1.090

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
 2FT  C04   C02  O03  118.02  3.000
 2FT  C04   C02  O01  115.63  3.000
 2FT  O03   C02  O01  126.35  3.000
 2FT  H04A  C04  H04  105.36  3.000
 2FT  H04A  C04  C05  110.43  3.000
 2FT  H04   C04  C05  110.47  3.000
 2FT  H04A  C04  C02  107.52  3.000
 2FT  H04   C04  C02  108.02  3.000
 2FT  C05   C04  C02  114.58  3.000
 2FT  H05A  C05  H05  105.80  3.000
 2FT  H05A  C05  C06  107.61  3.000
 2FT  H05   C05  C06  107.59  3.000
 2FT  H05A  C05  C04  110.38  3.000
 2FT  H05   C05  C04  110.12  3.000
 2FT  C06   C05  C04  114.90  3.000
 2FT  C09   C06  F08  110.38  3.000
 2FT  C09   C06  F07  108.48  3.000
 2FT  F08   C06  F07  104.60  3.000
 2FT  C09   C06  C05  113.22  3.000
 2FT  F08   C06  C05  109.90  3.000
 2FT  F07   C06  C05  109.89  3.000
 2FT  O11   C09  O10  128.99  3.000
 2FT  O11   C09  C06  116.88  3.000
 2FT  O10   C09  C06  114.11  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
 2FT  Var_01  C05  C04  C02  O01  -175.20  30.0  3
 2FT  Var_02  C06  C05  C04  C02  -179.22  30.0  3
 2FT  Var_03  F07  C06  C05  C04   -58.07  30.0  3
 2FT  Var_04  O10  C09  C06  C05    70.17  30.0  3

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
 2FT  plan-1  O01  0.020
 2FT  plan-1  C02  0.020
 2FT  plan-1  O03  0.020
 2FT  plan-1  C04  0.020
 2FT  plan-2  C06  0.020
 2FT  plan-2  C09  0.020
 2FT  plan-2  O10  0.020
 2FT  plan-2  O11  0.020

