# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:38:28 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-amino-5-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(F)cc1C(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
 5RG  5RG  '2-amino-5-fluorobenzoic acid'  ligand  16  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 PERFECT
;

data_comp_5RG
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
 5RG  NAA   N  NH2    0  -0.868   1.3307   2.1572   0.1508
 5RG  OAB   O  OC    -1  -0.583   1.8432  -2.0271   0.1184
 5RG  OAC   O  O      0  -0.600   2.8293  -0.0552  -0.1432
 5RG  FAD   F  F      0  -0.334  -3.0073  -1.2294  -0.1066
 5RG  CAE   C  CR16   0  -0.319  -1.0320   1.7920  -0.0067
 5RG  CAF   C  CR16   0  -0.406  -2.1364   0.9633  -0.0588
 5RG  CAG   C  CR16   0  -0.456  -0.6699  -0.9395  -0.0232
 5RG  CAH   C  C      0   0.436   1.8231  -0.7892   0.0017
 5RG  CAI   C  CR6    0   0.265   0.2776   1.2839   0.0363
 5RG  CAJ   C  CR6    0   0.499  -1.9352  -0.4043  -0.0607
 5RG  CAK   C  CR6    0  -0.170   0.4573  -0.1178   0.0165
 5RG  HNAA  H  HNH2   0   0.366   1.1765   3.0867  -0.2031
 5RG  HNAB  H  HNH2   0   0.382   2.2226   1.7397  -0.0813
 5RG  HAE   H  HCR6   0   0.258  -1.1780   2.8658   0.0047
 5RG  HAF   H  HCR6   0   0.269  -3.1357   1.3786  -0.0947
 5RG  HAG   H  HCR6   0   0.261  -0.5344  -2.0129  -0.0311

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
 5RG  NAA  CAI   single    1.373  0.020  1.373
 5RG  OAB  CAH   deloc     1.244  0.020  1.244
 5RG  OAC  CAH   deloc     1.254  0.020  1.254
 5RG  FAD  CAJ   single    1.354  0.020  1.354
 5RG  CAE  CAF   aromatic  1.382  0.020  1.382
 5RG  CAE  CAI   aromatic  1.405  0.020  1.405
 5RG  CAF  CAJ   aromatic  1.382  0.020  1.382
 5RG  CAG  CAJ   aromatic  1.374  0.020  1.374
 5RG  CAG  CAK   aromatic  1.396  0.020  1.396
 5RG  CAH  CAK   single    1.522  0.020  1.522
 5RG  CAI  CAK   aromatic  1.413  0.020  1.413
 5RG  NAA  HNAA  single    0.890  0.020  1.040
 5RG  NAA  HNAB  single    0.890  0.020  1.040
 5RG  CAE  HAE   single    0.930  0.020  1.080
 5RG  CAF  HAF   single    0.930  0.020  1.080
 5RG  CAG  HAG   single    0.930  0.020  1.080

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
 5RG  HNAB  NAA  HNAA  115.81  3.000
 5RG  HNAB  NAA  CAI   113.24  3.000
 5RG  HNAA  NAA  CAI   116.14  3.000
 5RG  HAE   CAE  CAI   118.91  3.000
 5RG  HAE   CAE  CAF   119.14  3.000
 5RG  CAI   CAE  CAF   121.95  3.000
 5RG  HAF   CAF  CAJ   120.91  3.000
 5RG  HAF   CAF  CAE   120.59  3.000
 5RG  CAJ   CAF  CAE   118.50  3.000
 5RG  HAG   CAG  CAK   118.90  3.000
 5RG  HAG   CAG  CAJ   120.10  3.000
 5RG  CAK   CAG  CAJ   121.00  3.000
 5RG  CAK   CAH  OAC   117.58  3.000
 5RG  CAK   CAH  OAB   116.92  3.000
 5RG  OAC   CAH  OAB   125.50  3.000
 5RG  CAK   CAI  CAE   118.46  3.000
 5RG  CAK   CAI  NAA   122.31  3.000
 5RG  CAE   CAI  NAA   119.17  3.000
 5RG  CAG   CAJ  CAF   121.28  3.000
 5RG  CAG   CAJ  FAD   119.52  3.000
 5RG  CAF   CAJ  FAD   119.20  3.000
 5RG  CAI   CAK  CAH   123.49  3.000
 5RG  CAI   CAK  CAG   118.80  3.000
 5RG  CAH   CAK  CAG   117.70  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
 5RG  CONST_01  CAG  CAJ  CAF  CAE    0.00   0.0  0
 5RG  CONST_02  CAG  CAK  CAI  CAE    0.00   0.0  0
 5RG  CONST_03  CAK  CAI  CAE  CAF    0.00   0.0  0
 5RG  CONST_04  CAK  CAG  CAJ  CAF    0.00   0.0  0
 5RG  CONST_05  CAJ  CAF  CAE  CAI    0.00   0.0  0
 5RG  CONST_06  CAJ  CAG  CAK  CAI    0.00   0.0  0
 5RG  CONST_07  CAF  CAE  CAI  NAA  180.00   0.0  0
 5RG  CONST_08  CAG  CAK  CAI  NAA  180.00   0.0  0
 5RG  CONST_09  CAE  CAF  CAJ  FAD  180.00   0.0  0
 5RG  CONST_10  CAK  CAG  CAJ  FAD  180.00   0.0  0
 5RG  CONST_11  CAH  CAK  CAI  CAE  180.00   0.0  0
 5RG  CONST_12  CAJ  CAG  CAK  CAH  180.00   0.0  0
 5RG  CONST_13  HAG  CAG  CAJ  CAF  180.00   0.0  0
 5RG  CONST_14  HAF  CAF  CAJ  CAG  180.00   0.0  0
 5RG  CONST_15  HAE  CAE  CAF  CAJ  180.00   0.0  0
 5RG  Var_01    CAG  CAK  CAH  OAB   -8.46  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
 5RG  plan-1  NAA   0.020
 5RG  plan-1  FAD   0.020
 5RG  plan-1  CAE   0.020
 5RG  plan-1  CAF   0.020
 5RG  plan-1  CAG   0.020
 5RG  plan-1  CAH   0.020
 5RG  plan-1  CAI   0.020
 5RG  plan-1  CAJ   0.020
 5RG  plan-1  CAK   0.020
 5RG  plan-1  HAE   0.020
 5RG  plan-1  HAF   0.020
 5RG  plan-1  HAG   0.020
 5RG  plan-2  NAA   0.020
 5RG  plan-2  CAI   0.020
 5RG  plan-2  HNAA  0.020
 5RG  plan-2  HNAB  0.020
 5RG  plan-3  OAB   0.020
 5RG  plan-3  OAC   0.020
 5RG  plan-3  CAH   0.020
 5RG  plan-3  CAK   0.020

