# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:57:13 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  17  11  .  2021-08-05  2021-08-05  
;
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  -0.863   1.3596   2.1391  -0.1515
 5RG  OAB   O  OH1   0  -0.597   1.8148  -2.0770  -0.0237
 5RG  OAC   O  O     0  -0.466   2.8773  -0.1259  -0.0342
 5RG  FAD   F  F     0  -0.324  -2.9710  -1.2383   0.1030
 5RG  CAE   C  CR16  0  -0.322  -0.9837   1.7699  -0.0181
 5RG  CAF   C  CR16  0  -0.388  -2.0808   0.9453   0.0343
 5RG  CAG   C  CR16  0  -0.432  -0.6390  -0.9744   0.0290
 5RG  CAH   C  C     0   0.564   1.8340  -0.7486  -0.0283
 5RG  CAI   C  CR6   0   0.346   0.3332   1.2619  -0.0534
 5RG  CAJ   C  CR6   0   0.511  -1.8923  -0.4309   0.0538
 5RG  CAK   C  CR6   0  -0.161   0.4943  -0.1443  -0.0213
 5RG  HNAA  H  HNH2  0   0.393   1.1737   3.1119   0.0190
 5RG  HNAB  H  HNH2  0   0.402   2.3005   1.8212  -0.0004
 5RG  HAE   H  HCR6  0   0.277  -1.1269   2.8431  -0.0351
 5RG  HAF   H  HCR6  0   0.286  -3.0789   1.3640   0.0604
 5RG  HAG   H  HCR6  0   0.285  -0.5293  -2.0496   0.0514
 5RG  HOAB  H  HOH1  0   0.487   2.7229  -2.4133  -0.0214

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    1.354  0.020  1.354
 5RG  OAB  CAH   single    1.328  0.020  1.328
 5RG  OAC  CAH   double    1.215  0.020  1.215
 5RG  FAD  CAJ   single    1.348  0.020  1.348
 5RG  CAE  CAF   aromatic  1.373  0.020  1.373
 5RG  CAE  CAI   aromatic  1.412  0.020  1.412
 5RG  CAF  CAJ   aromatic  1.389  0.020  1.389
 5RG  CAG  CAJ   aromatic  1.366  0.020  1.366
 5RG  CAG  CAK   aromatic  1.406  0.020  1.406
 5RG  CAH  CAK   single    1.470  0.020  1.470
 5RG  CAI  CAK   aromatic  1.416  0.020  1.416
 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
 5RG  OAB  HOAB  single    0.850  0.020  0.980

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  117.01  3.000
 5RG  HNAB  NAA  CAI   119.62  3.000
 5RG  HNAA  NAA  CAI   118.34  3.000
 5RG  HOAB  OAB  CAH   109.49  3.000
 5RG  HAE   CAE  CAI   118.65  3.000
 5RG  HAE   CAE  CAF   119.34  3.000
 5RG  CAI   CAE  CAF   122.01  3.000
 5RG  HAF   CAF  CAJ   120.52  3.000
 5RG  HAF   CAF  CAE   120.34  3.000
 5RG  CAJ   CAF  CAE   119.14  3.000
 5RG  HAG   CAG  CAK   120.41  3.000
 5RG  HAG   CAG  CAJ   119.24  3.000
 5RG  CAK   CAG  CAJ   120.35  3.000
 5RG  CAK   CAH  OAC   124.89  3.000
 5RG  CAK   CAH  OAB   113.45  3.000
 5RG  OAC   CAH  OAB   121.66  3.000
 5RG  CAK   CAI  CAE   117.57  3.000
 5RG  CAK   CAI  NAA   123.98  3.000
 5RG  CAE   CAI  NAA   118.42  3.000
 5RG  CAG   CAJ  CAF   121.22  3.000
 5RG  CAG   CAJ  FAD   119.75  3.000
 5RG  CAF   CAJ  FAD   119.03  3.000
 5RG  CAI   CAK  CAH   120.80  3.000
 5RG  CAI   CAK  CAG   119.71  3.000
 5RG  CAH   CAK  CAG   119.49  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  CONST_16  HNAA  NAA  CAI  CAE    0.00   0.0  0
 5RG  CONST_17  HNAB  NAA  CAI  CAE  180.00   0.0  0
 5RG  CONST_18  HOAB  OAB  CAH  CAK  180.00   0.0  0
 5RG  Var_01    CAG   CAK  CAH  OAB    1.87  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
 5RG  plan-3  HOAB  0.020

