# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:59:13 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-6-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(F)c1C(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
 6F0  6F0  '2-amino-6-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 GRAND
;

data_comp_6F0
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
 6F0  OAB  O  O      0  -0.603   2.2502  -0.8641   0.6738
 6F0  CAH  C  C      0   0.415   1.6822   0.0030  -0.0291
 6F0  OAC  O  OC    -1  -0.576   2.2399   0.8661  -0.7228
 6F0  CAK  C  CR6    0  -0.348   0.1586  -0.0266  -0.0353
 6F0  CAJ  C  CR6    0   0.514  -0.5915   1.1408  -0.0873
 6F0  FAD  F  F      0  -0.316   0.0443   2.3257  -0.0718
 6F0  CAG  C  CR16   0  -0.450  -1.9731   1.1820  -0.1135
 6F0  CAE  C  CR16   0  -0.245  -2.6513  -0.0291  -0.0980
 6F0  CAF  C  CR16   0  -0.348  -1.9615  -1.2244  -0.0409
 6F0  CAI  C  CR6    0   0.302  -0.5590  -1.2452   0.0058
 6F0  NAA  N  NH2    0  -0.865   0.1003  -2.4484   0.0244
 6F0  H2   H  HCR6   0   0.259  -2.4967   2.1282  -0.1406
 6F0  H3   H  HCR6   0   0.257  -3.7334  -0.0372  -0.1211
 6F0  H4   H  HCR6   0   0.251  -2.5056  -2.1614  -0.0209
 6F0  H5   H  HNH2   0   0.371  -0.4394  -3.2352   0.3459
 6F0  H6   H  HNH2   0   0.381   1.0323  -2.3946   0.4127

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
 6F0  CAE  CAG  aromatic  1.388  0.020  1.388
 6F0  CAE  CAF  aromatic  1.381  0.020  1.381
 6F0  CAG  CAJ  aromatic  1.382  0.020  1.382
 6F0  FAD  CAJ  single    1.345  0.020  1.345
 6F0  CAJ  CAK  aromatic  1.389  0.020  1.389
 6F0  CAF  CAI  aromatic  1.403  0.020  1.403
 6F0  CAI  CAK  aromatic  1.415  0.020  1.415
 6F0  CAI  NAA  single    1.372  0.020  1.372
 6F0  CAK  CAH  single    1.524  0.020  1.524
 6F0  CAH  OAB  deloc     1.252  0.020  1.252
 6F0  CAH  OAC  deloc     1.240  0.020  1.240
 6F0  CAG  H2   single    0.930  0.020  1.080
 6F0  CAE  H3   single    0.930  0.020  1.080
 6F0  CAF  H4   single    0.930  0.020  1.080
 6F0  NAA  H5   single    0.890  0.020  1.040
 6F0  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
 6F0  CAK  CAH  OAC  117.45  3.000
 6F0  OAC  CAH  OAB  126.30  3.000
 6F0  CAK  CAH  OAB  116.25  3.000
 6F0  CAI  CAK  CAJ  116.82  3.000
 6F0  CAI  CAK  CAH  121.58  3.000
 6F0  CAJ  CAK  CAH  121.60  3.000
 6F0  CAG  CAJ  FAD  116.52  3.000
 6F0  FAD  CAJ  CAK  119.00  3.000
 6F0  CAG  CAJ  CAK  124.45  3.000
 6F0  H2   CAG  CAE  121.80  3.000
 6F0  H2   CAG  CAJ  120.68  3.000
 6F0  CAE  CAG  CAJ  117.52  3.000
 6F0  H3   CAE  CAF  119.59  3.000
 6F0  H3   CAE  CAG  119.65  3.000
 6F0  CAF  CAE  CAG  120.76  3.000
 6F0  H4   CAF  CAI  119.23  3.000
 6F0  H4   CAF  CAE  119.89  3.000
 6F0  CAI  CAF  CAE  120.88  3.000
 6F0  NAA  CAI  CAF  119.58  3.000
 6F0  NAA  CAI  CAK  120.80  3.000
 6F0  CAF  CAI  CAK  119.55  3.000
 6F0  H6   NAA  H5   114.40  3.000
 6F0  H6   NAA  CAI  113.67  3.000
 6F0  H5   NAA  CAI  115.59  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
 6F0  CONST_01  CAE  CAG  CAJ  CAK    0.00   0.0  0
 6F0  CONST_02  CAE  CAF  CAI  CAK    0.00   0.0  0
 6F0  CONST_03  CAF  CAE  CAG  CAJ    0.00   0.0  0
 6F0  CONST_04  CAF  CAI  CAK  CAJ    0.00   0.0  0
 6F0  CONST_05  CAI  CAF  CAE  CAG    0.00   0.0  0
 6F0  CONST_06  CAI  CAK  CAJ  CAG    0.00   0.0  0
 6F0  CONST_07  CAG  CAJ  CAK  CAH  180.00   0.0  0
 6F0  CONST_08  CAF  CAI  CAK  CAH  180.00   0.0  0
 6F0  CONST_09  NAA  CAI  CAK  CAJ  180.00   0.0  0
 6F0  CONST_10  CAE  CAG  CAJ  FAD  180.00   0.0  0
 6F0  CONST_11  CAI  CAK  CAJ  FAD  180.00   0.0  0
 6F0  CONST_12  NAA  CAI  CAF  CAE  180.00   0.0  0
 6F0  CONST_13  H2   CAG  CAJ  CAK  180.00   0.0  0
 6F0  CONST_14  H4   CAF  CAI  CAK  180.00   0.0  0
 6F0  CONST_15  H3   CAE  CAG  CAJ  180.00   0.0  0
 6F0  Var_01    CAJ  CAK  CAH  OAB  143.78  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
 6F0  plan-1  CAH  0.020
 6F0  plan-1  CAK  0.020
 6F0  plan-1  CAJ  0.020
 6F0  plan-1  FAD  0.020
 6F0  plan-1  CAG  0.020
 6F0  plan-1  CAE  0.020
 6F0  plan-1  CAF  0.020
 6F0  plan-1  CAI  0.020
 6F0  plan-1  NAA  0.020
 6F0  plan-1  H2   0.020
 6F0  plan-1  H3   0.020
 6F0  plan-1  H4   0.020
 6F0  plan-2  CAI  0.020
 6F0  plan-2  NAA  0.020
 6F0  plan-2  H5   0.020
 6F0  plan-2  H6   0.020
 6F0  plan-3  OAB  0.020
 6F0  plan-3  CAH  0.020
 6F0  plan-3  OAC  0.020
 6F0  plan-3  CAK  0.020

