# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:37:57 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  17  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  -0.471   2.8447  -0.6822  -0.0051
 FA0  CAB  C  C     0   0.559   2.1056   0.2842  -0.0026
 FA0  OAC  O  OH1   0  -0.599   2.5874   1.5235   0.0052
 FA0  CAD  C  CR6   0  -0.192   0.6416   0.2237  -0.0063
 FA0  CAE  C  CR16  0  -0.249  -0.1128   1.4060   0.0079
 FA0  CAF  C  CR16  0  -0.439  -1.4885   1.4087   0.0111
 FA0  CAG  C  CR6   0   0.548  -2.1213   0.1708   0.0009
 FA0  FAH  F  F     0  -0.310  -3.4597   0.1403   0.0051
 FA0  CAI  C  CR16  0  -0.507  -1.4448  -1.0185  -0.0130
 FA0  CAJ  C  CR6   0   0.396  -0.0344  -1.0277  -0.0193
 FA0  NAK  N  NH2   0  -0.866   0.5971  -2.2129  -0.0478
 FA0  H1   H  HOH1  0   0.485   3.5551   1.4907   0.0102
 FA0  H2   H  HCR6  0   0.275   0.3980   2.3585   0.0182
 FA0  H3   H  HCR6  0   0.276  -2.0555   2.3287   0.0226
 FA0  H4   H  HCR6  0   0.285  -1.9906  -1.9540  -0.0207
 FA0  H5   H  HNH2  0   0.401   0.0703  -3.0665   0.0071
 FA0  H6   H  HNH2  0   0.409   1.5992  -2.2620   0.0010

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    1.339  0.020  1.339
 FA0  CAG  CAF  aromatic  1.390  0.020  1.390
 FA0  CAG  CAI  aromatic  1.368  0.020  1.368
 FA0  CAF  CAE  aromatic  1.376  0.020  1.376
 FA0  CAI  CAJ  aromatic  1.410  0.020  1.410
 FA0  CAE  CAD  aromatic  1.403  0.020  1.403
 FA0  CAJ  CAD  aromatic  1.422  0.020  1.422
 FA0  CAJ  NAK  single    1.343  0.020  1.343
 FA0  CAD  CAB  single    1.465  0.020  1.465
 FA0  CAB  OAA  double    1.217  0.020  1.217
 FA0  CAB  OAC  single    1.330  0.020  1.330
 FA0  OAC  H1   single    0.850  0.020  0.980
 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    0.860  0.020  1.020
 FA0  NAK  H6   single    0.860  0.020  1.020

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  113.61  3.000
 FA0  OAC  CAB  OAA  121.34  3.000
 FA0  CAD  CAB  OAA  125.05  3.000
 FA0  H1   OAC  CAB  109.31  3.000
 FA0  CAJ  CAD  CAE  119.09  3.000
 FA0  CAJ  CAD  CAB  120.74  3.000
 FA0  CAE  CAD  CAB  120.17  3.000
 FA0  H2   CAE  CAF  118.09  3.000
 FA0  H2   CAE  CAD  119.26  3.000
 FA0  CAF  CAE  CAD  122.65  3.000
 FA0  H3   CAF  CAG  121.28  3.000
 FA0  H3   CAF  CAE  121.76  3.000
 FA0  CAG  CAF  CAE  116.96  3.000
 FA0  CAI  CAG  FAH  118.33  3.000
 FA0  CAI  CAG  CAF  123.29  3.000
 FA0  FAH  CAG  CAF  118.38  3.000
 FA0  H4   CAI  CAJ  119.88  3.000
 FA0  H4   CAI  CAG  120.11  3.000
 FA0  CAJ  CAI  CAG  120.01  3.000
 FA0  NAK  CAJ  CAI  118.42  3.000
 FA0  NAK  CAJ  CAD  123.58  3.000
 FA0  CAI  CAJ  CAD  118.00  3.000
 FA0  H6   NAK  H5   118.62  3.000
 FA0  H6   NAK  CAJ  120.74  3.000
 FA0  H5   NAK  CAJ  120.13  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  CONST_16  H5   NAK  CAJ  CAD  180.00   0.0  0
 FA0  CONST_17  H6   NAK  CAJ  CAD    0.00   0.0  0
 FA0  CONST_18  H1   OAC  CAB  CAD  180.00   0.0  0
 FA0  Var_01    CAE  CAD  CAB  OAA  179.49  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
 FA0  plan-3  H1   0.020

