# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:28:48 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-3-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1c(F)cccc1C(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
 3F0  3F0  '2-amino-3-fluorobenzoic acid'  ligand  16  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3F0
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
 3F0  OAB  O  O      0  -0.601   2.3051  -1.3537  -0.1264
 3F0  CAH  C  C      0   0.439   2.0577  -0.1286  -0.0102
 3F0  OAC  O  OC    -1  -0.582   2.9097   0.7735   0.0604
 3F0  CAK  C  CR6    0  -0.186   0.5970   0.2960   0.0315
 3F0  CAG  C  CR16   0  -0.307   0.2967   1.6595   0.0130
 3F0  CAE  C  CR16   0  -0.269  -1.0020   2.1343   0.0070
 3F0  CAF  C  CR16   0  -0.417  -2.0552   1.2237   0.0215
 3F0  CAJ  C  CR6    0   0.476  -1.7649  -0.1166   0.0505
 3F0  FAD  F  F      0  -0.332  -2.7833  -1.0086   0.0693
 3F0  CAI  C  CR6    0   0.124  -0.4632  -0.6369   0.0593
 3F0  NAA  N  NH2    0  -0.861  -0.2731  -1.9905   0.1474
 3F0  H2   H  HCR6   0   0.244   1.1197   2.3605  -0.0032
 3F0  H3   H  HCR6   0   0.248  -1.2025   3.1969  -0.0117
 3F0  H4   H  HCR6   0   0.269  -3.0876   1.5507   0.0144
 3F0  H5   H  HNH2   0   0.369  -0.9938  -2.5798  -0.2348
 3F0  H6   H  HNH2   0   0.387   0.6805  -2.2548  -0.0729

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
 3F0  FAD  CAJ  single    1.354  0.020  1.354
 3F0  CAF  CAJ  aromatic  1.372  0.020  1.372
 3F0  CAF  CAE  aromatic  1.392  0.020  1.392
 3F0  CAJ  CAI  aromatic  1.402  0.020  1.402
 3F0  CAE  CAG  aromatic  1.383  0.020  1.383
 3F0  CAI  NAA  single    1.370  0.020  1.370
 3F0  CAI  CAK  aromatic  1.412  0.020  1.412
 3F0  CAG  CAK  aromatic  1.396  0.020  1.396
 3F0  CAK  CAH  single    1.522  0.020  1.522
 3F0  CAH  OAB  deloc     1.255  0.020  1.255
 3F0  CAH  OAC  deloc     1.243  0.020  1.243
 3F0  CAG  H2   single    0.930  0.020  1.080
 3F0  CAE  H3   single    0.930  0.020  1.080
 3F0  CAF  H4   single    0.930  0.020  1.080
 3F0  NAA  H5   single    0.890  0.020  1.040
 3F0  NAA  H6   single    0.890  0.020  1.040

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
 3F0  CAK  CAH  OAC  117.00  3.000
 3F0  OAC  CAH  OAB  125.35  3.000
 3F0  CAK  CAH  OAB  117.65  3.000
 3F0  CAI  CAK  CAG  118.93  3.000
 3F0  CAG  CAK  CAH  118.59  3.000
 3F0  CAI  CAK  CAH  122.47  3.000
 3F0  H2   CAG  CAE  119.49  3.000
 3F0  H2   CAG  CAK  118.01  3.000
 3F0  CAE  CAG  CAK  122.50  3.000
 3F0  H3   CAE  CAF  120.17  3.000
 3F0  H3   CAE  CAG  120.77  3.000
 3F0  CAF  CAE  CAG  119.07  3.000
 3F0  H4   CAF  CAJ  119.80  3.000
 3F0  H4   CAF  CAE  121.57  3.000
 3F0  CAJ  CAF  CAE  118.63  3.000
 3F0  CAI  CAJ  FAD  116.99  3.000
 3F0  CAI  CAJ  CAF  124.01  3.000
 3F0  FAD  CAJ  CAF  119.00  3.000
 3F0  NAA  CAI  CAJ  119.74  3.000
 3F0  NAA  CAI  CAK  123.35  3.000
 3F0  CAJ  CAI  CAK  116.85  3.000
 3F0  H6   NAA  H5   116.00  3.000
 3F0  H6   NAA  CAI  111.98  3.000
 3F0  H5   NAA  CAI  117.05  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
 3F0  CONST_01  CAF  CAJ  CAI  CAK    0.00   0.0  0
 3F0  CONST_02  CAF  CAE  CAG  CAK    0.00   0.0  0
 3F0  CONST_03  CAJ  CAF  CAE  CAG    0.00   0.0  0
 3F0  CONST_04  CAJ  CAI  CAK  CAG    0.00   0.0  0
 3F0  CONST_05  CAI  CAJ  CAF  CAE    0.00   0.0  0
 3F0  CONST_06  CAI  CAK  CAG  CAE    0.00   0.0  0
 3F0  CONST_07  CAJ  CAI  CAK  CAH  180.00   0.0  0
 3F0  CONST_08  CAE  CAG  CAK  CAH  180.00   0.0  0
 3F0  CONST_09  FAD  CAJ  CAI  CAK  180.00   0.0  0
 3F0  CONST_10  NAA  CAI  CAK  CAG  180.00   0.0  0
 3F0  CONST_11  FAD  CAJ  CAF  CAE  180.00   0.0  0
 3F0  CONST_12  NAA  CAI  CAJ  CAF  180.00   0.0  0
 3F0  CONST_13  H3   CAE  CAG  CAK  180.00   0.0  0
 3F0  CONST_14  H4   CAF  CAE  CAG  180.00   0.0  0
 3F0  CONST_15  H2   CAG  CAE  CAF  180.00   0.0  0
 3F0  Var_01    CAI  CAK  CAH  OAB    5.51  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
 3F0  plan-1  CAH  0.020
 3F0  plan-1  CAK  0.020
 3F0  plan-1  CAG  0.020
 3F0  plan-1  CAE  0.020
 3F0  plan-1  CAF  0.020
 3F0  plan-1  CAJ  0.020
 3F0  plan-1  FAD  0.020
 3F0  plan-1  CAI  0.020
 3F0  plan-1  NAA  0.020
 3F0  plan-1  H2   0.020
 3F0  plan-1  H3   0.020
 3F0  plan-1  H4   0.020
 3F0  plan-2  CAI  0.020
 3F0  plan-2  NAA  0.020
 3F0  plan-2  H5   0.020
 3F0  plan-2  H6   0.020
 3F0  plan-3  OAB  0.020
 3F0  plan-3  CAH  0.020
 3F0  plan-3  OAC  0.020
 3F0  plan-3  CAK  0.020

