# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:30:22 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (4-fluorophenyl)methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1ccc(F)cc1
#
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
 FBA  FBA  (4-fluorophenyl)methanaminium  ligand  18  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FBA
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
 FBA  C1   C  CR6   0   0.074  -0.9715  -0.0070  -0.3496
 FBA  C2   C  CR16  0  -0.260  -0.2829  -1.2102  -0.2270
 FBA  C3   C  CR16  0  -0.396   1.0855  -1.2272  -0.0078
 FBA  C4   C  CR6   0   0.530   1.7515  -0.0199   0.0859
 FBA  C5   C  CR16  0  -0.396   1.1010   1.1934  -0.0344
 FBA  C6   C  CR16  0  -0.260  -0.2678   1.1902  -0.2541
 FBA  C    C  CH2   0  -0.405  -2.4540  -0.0023  -0.5563
 FBA  N    N  NT3   1  -0.767  -3.1698   0.0147   0.7545
 FBA  F    F  F     0  -0.309   3.0749  -0.0261   0.2943
 FBA  H2   H  HCR6  0   0.277  -0.8167  -2.1491  -0.3104
 FBA  H3   H  HCR6  0   0.288   1.6234  -2.1616   0.0851
 FBA  H5   H  HCR6  0   0.288   1.6512   2.1223   0.0368
 FBA  H6   H  HCR6  0   0.277  -0.7878   2.1345  -0.3588
 FBA  H1   H  HCH2  0   0.317  -2.7971  -0.8901  -1.0816
 FBA  H2A  H  HCH2  0   0.317  -2.7898   0.8766  -1.1010
 FBA  HN1  H  HNT3  0   0.480  -4.1812   0.0452   0.6257
 FBA  HN2  H  HNT3  0   0.473  -2.9148   0.8261   1.3168
 FBA  HN3  H  HNT3  0   0.473  -2.9639  -0.8142   1.3110

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
 FBA  C1  C2   aromatic  1.392  0.020  1.392
 FBA  C1  C6   aromatic  1.392  0.020  1.392
 FBA  C1  C    single    1.497  0.020  1.497
 FBA  C2  C3   aromatic  1.386  0.020  1.386
 FBA  C2  H2   single    0.930  0.020  1.080
 FBA  C3  C4   aromatic  1.382  0.020  1.382
 FBA  C3  H3   single    0.930  0.020  1.080
 FBA  C4  C5   aromatic  1.382  0.020  1.382
 FBA  C4  F    single    1.340  0.020  1.340
 FBA  C5  C6   aromatic  1.386  0.020  1.386
 FBA  C5  H5   single    0.930  0.020  1.080
 FBA  C6  H6   single    0.930  0.020  1.080
 FBA  C   N    single    1.494  0.020  1.494
 FBA  C   H1   single    0.970  0.020  1.090
 FBA  C   H2A  single    0.970  0.020  1.090
 FBA  N   HN1  single    0.890  0.020  1.040
 FBA  N   HN2  single    0.890  0.020  1.040
 FBA  N   HN3  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
 FBA  C    C1  C6   120.50  3.000
 FBA  C    C1  C2   120.33  3.000
 FBA  C6   C1  C2   119.17  3.000
 FBA  H2   C2  C3   119.22  3.000
 FBA  H2   C2  C1   119.92  3.000
 FBA  C3   C2  C1   120.86  3.000
 FBA  H3   C3  C4   120.60  3.000
 FBA  H3   C3  C2   120.99  3.000
 FBA  C4   C3  C2   118.41  3.000
 FBA  F    C4  C5   118.86  3.000
 FBA  F    C4  C3   118.85  3.000
 FBA  C5   C4  C3   122.30  3.000
 FBA  H5   C5  C6   120.97  3.000
 FBA  H5   C5  C4   120.58  3.000
 FBA  C6   C5  C4   118.46  3.000
 FBA  H6   C6  C5   119.17  3.000
 FBA  H6   C6  C1   120.03  3.000
 FBA  C5   C6  C1   120.80  3.000
 FBA  H2A  C   H1   108.70  3.000
 FBA  H2A  C   N    106.41  3.000
 FBA  H1   C   N    106.38  3.000
 FBA  H2A  C   C1   112.19  3.000
 FBA  H1   C   C1   112.13  3.000
 FBA  N    C   C1   110.70  3.000
 FBA  HN3  N   HN2  107.19  3.000
 FBA  HN3  N   HN1  107.07  3.000
 FBA  HN2  N   HN1  107.08  3.000
 FBA  HN3  N   C    111.91  3.000
 FBA  HN2  N   C    111.91  3.000
 FBA  HN1  N   C    111.39  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
 FBA  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 FBA  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 FBA  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 FBA  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 FBA  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 FBA  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 FBA  CONST_07  F    C4  C3  C2  180.00   0.0  0
 FBA  CONST_08  C    C1  C2  C3  180.00   0.0  0
 FBA  CONST_09  C    C1  C6  C5  180.00   0.0  0
 FBA  CONST_10  F    C4  C5  C6  180.00   0.0  0
 FBA  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 FBA  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 FBA  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 FBA  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 FBA  Var_01    N    C   C1  C2   89.37  30.0  2
 FBA  Var_02    HN1  N   C   C1  178.36  30.0  3

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
 FBA  plan-1  C1  0.020
 FBA  plan-1  C2  0.020
 FBA  plan-1  C3  0.020
 FBA  plan-1  C4  0.020
 FBA  plan-1  C5  0.020
 FBA  plan-1  C6  0.020
 FBA  plan-1  C   0.020
 FBA  plan-1  F   0.020
 FBA  plan-1  H2  0.020
 FBA  plan-1  H3  0.020
 FBA  plan-1  H5  0.020
 FBA  plan-1  H6  0.020

