# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:31:32 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-4-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(F)ccc1C(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
 FA0  FA0  '2-amino-4-fluorobenzoic acid'  ligand  16  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FA0
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
 FA0  OAA  O  O      0  -0.604   2.8192  -0.7335   0.0974
 FA0  CAB  C  C      0   0.433   2.1543   0.3276  -0.0004
 FA0  OAC  O  OC    -1  -0.586   2.6372   1.4725  -0.0583
 FA0  CAD  C  CR6    0  -0.203   0.6412   0.2107  -0.0335
 FA0  CAE  C  CR16   0  -0.275  -0.1183   1.3768   0.0121
 FA0  CAF  C  CR16   0  -0.444  -1.5040   1.3834   0.0309
 FA0  CAG  C  CR6    0   0.521  -2.1336   0.1521   0.0018
 FA0  FAH  F  F      0  -0.324  -3.4786   0.1098   0.0259
 FA0  CAI  C  CR16   0  -0.499  -1.4471  -1.0369  -0.0518
 FA0  CAJ  C  CR6    0   0.312  -0.0409  -1.0323  -0.0760
 FA0  NAK  N  NH2    0  -0.869   0.6239  -2.2155  -0.1849
 FA0  H2   H  HCR6   0   0.249   0.4084   2.3212   0.0428
 FA0  H3   H  HCR6   0   0.259  -2.0708   2.3036   0.0731
 FA0  H4   H  HCR6   0   0.267  -1.9892  -1.9749  -0.0812
 FA0  H5   H  HNH2   0   0.373   0.1429  -3.0515   0.0994
 FA0  H6   H  HNH2   0   0.388   1.6155  -2.1484   0.0113

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
 FA0  FAH  CAG  single    1.346  0.020  1.346
 FA0  CAG  CAF  aromatic  1.383  0.020  1.383
 FA0  CAG  CAI  aromatic  1.374  0.020  1.374
 FA0  CAF  CAE  aromatic  1.386  0.020  1.386
 FA0  CAI  CAJ  aromatic  1.406  0.020  1.406
 FA0  CAE  CAD  aromatic  1.392  0.020  1.392
 FA0  CAJ  CAD  aromatic  1.418  0.020  1.418
 FA0  CAJ  NAK  single    1.362  0.020  1.362
 FA0  CAD  CAB  single    1.518  0.020  1.518
 FA0  CAB  OAA  deloc     1.256  0.020  1.256
 FA0  CAB  OAC  deloc     1.244  0.020  1.244
 FA0  CAE  H2   single    0.930  0.020  1.080
 FA0  CAF  H3   single    0.930  0.020  1.080
 FA0  CAI  H4   single    0.930  0.020  1.080
 FA0  NAK  H5   single    0.890  0.020  1.040
 FA0  NAK  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
 FA0  CAD  CAB  OAC  117.18  3.000
 FA0  OAC  CAB  OAA  125.15  3.000
 FA0  CAD  CAB  OAA  117.67  3.000
 FA0  CAJ  CAD  CAE  118.21  3.000
 FA0  CAJ  CAD  CAB  123.19  3.000
 FA0  CAE  CAD  CAB  118.59  3.000
 FA0  H2   CAE  CAF  118.84  3.000
 FA0  H2   CAE  CAD  117.81  3.000
 FA0  CAF  CAE  CAD  123.35  3.000
 FA0  H3   CAF  CAG  121.31  3.000
 FA0  H3   CAF  CAE  121.91  3.000
 FA0  CAG  CAF  CAE  116.78  3.000
 FA0  CAI  CAG  FAH  118.22  3.000
 FA0  CAI  CAG  CAF  122.94  3.000
 FA0  FAH  CAG  CAF  118.84  3.000
 FA0  H4   CAI  CAJ  120.16  3.000
 FA0  H4   CAI  CAG  120.01  3.000
 FA0  CAJ  CAI  CAG  119.83  3.000
 FA0  NAK  CAJ  CAI  119.13  3.000
 FA0  NAK  CAJ  CAD  121.95  3.000
 FA0  CAI  CAJ  CAD  118.89  3.000
 FA0  H6   NAK  H5   117.94  3.000
 FA0  H6   NAK  CAJ  113.89  3.000
 FA0  H5   NAK  CAJ  117.80  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
 FA0  CONST_01  CAG  CAF  CAE  CAD    0.00   0.0  0
 FA0  CONST_02  CAG  CAI  CAJ  CAD    0.00   0.0  0
 FA0  CONST_03  CAI  CAG  CAF  CAE    0.00   0.0  0
 FA0  CONST_04  CAI  CAJ  CAD  CAE    0.00   0.0  0
 FA0  CONST_05  CAJ  CAI  CAG  CAF    0.00   0.0  0
 FA0  CONST_06  CAJ  CAD  CAE  CAF    0.00   0.0  0
 FA0  CONST_07  CAF  CAE  CAD  CAB  180.00   0.0  0
 FA0  CONST_08  CAI  CAJ  CAD  CAB  180.00   0.0  0
 FA0  CONST_09  FAH  CAG  CAF  CAE  180.00   0.0  0
 FA0  CONST_10  NAK  CAJ  CAD  CAE  180.00   0.0  0
 FA0  CONST_11  NAK  CAJ  CAI  CAG  180.00   0.0  0
 FA0  CONST_12  CAJ  CAI  CAG  FAH  180.00   0.0  0
 FA0  CONST_13  H3   CAF  CAE  CAD  180.00   0.0  0
 FA0  CONST_14  H4   CAI  CAJ  CAD  180.00   0.0  0
 FA0  CONST_15  H2   CAE  CAF  CAG  180.00   0.0  0
 FA0  Var_01    CAE  CAD  CAB  OAA  172.80  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
 FA0  plan-1  CAB  0.020
 FA0  plan-1  CAD  0.020
 FA0  plan-1  CAE  0.020
 FA0  plan-1  CAF  0.020
 FA0  plan-1  CAG  0.020
 FA0  plan-1  FAH  0.020
 FA0  plan-1  CAI  0.020
 FA0  plan-1  CAJ  0.020
 FA0  plan-1  NAK  0.020
 FA0  plan-1  H2   0.020
 FA0  plan-1  H3   0.020
 FA0  plan-1  H4   0.020
 FA0  plan-2  CAJ  0.020
 FA0  plan-2  NAK  0.020
 FA0  plan-2  H5   0.020
 FA0  plan-2  H6   0.020
 FA0  plan-3  OAA  0.020
 FA0  plan-3  CAB  0.020
 FA0  plan-3  OAC  0.020
 FA0  plan-3  CAD  0.020

