# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:22:42 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 3,5-difluoroaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(F)cc(F)c1
#
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
 5AN  5AN  '3,5-difluoroaniline      '  ligand  14  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5AN
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
 5AN  C4   C  CR16  0  -0.594  -1.3595  -0.0249   0.0315
 5AN  C5   C  CR6   0   0.545  -0.6326   0.0066  -1.1451
 5AN  C3   C  CR6   0   0.544  -0.6127  -0.0162   1.1957
 5AN  C6   C  CR16  0  -0.500   0.7433   0.0457  -1.1946
 5AN  C2   C  CR16  0  -0.500   0.7638   0.0222   1.2225
 5AN  C1   C  CR6   0   0.359   1.4644   0.0561   0.0082
 5AN  N    N  NH2   0  -0.859   2.8282   0.1451  -0.0022
 5AN  F5   F  F     0  -0.315  -1.3088  -0.0047  -2.3034
 5AN  F3   F  F     0  -0.315  -1.2688  -0.0509   2.3651
 5AN  HC4  H  HCR6  0   0.292  -2.4402  -0.0562   0.0402
 5AN  HC6  H  HCR6  0   0.282   1.2560   0.0689  -2.1482
 5AN  HC2  H  HCR6  0   0.282   1.2926   0.0265   2.1674
 5AN  HN1  H  HNH2  0   0.389   3.3109  -0.1480   0.8311
 5AN  HN2  H  HNH2  0   0.389   3.2979  -0.1342  -0.8477

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
 5AN  C4  C5   aromatic  1.383  0.020  1.383
 5AN  C4  C3   aromatic  1.383  0.020  1.383
 5AN  C4  HC4  single    0.930  0.020  1.080
 5AN  C5  C6   aromatic  1.377  0.020  1.377
 5AN  C5  F5   single    1.341  0.020  1.341
 5AN  C3  C2   aromatic  1.377  0.020  1.377
 5AN  C3  F3   single    1.341  0.020  1.341
 5AN  C6  C1   aromatic  1.402  0.020  1.402
 5AN  C6  HC6  single    0.930  0.020  1.080
 5AN  C2  C1   aromatic  1.402  0.020  1.402
 5AN  C2  HC2  single    0.930  0.020  1.080
 5AN  C1  N    single    1.367  0.020  1.367
 5AN  N   HN1  single    0.890  0.020  1.040
 5AN  N   HN2  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
 5AN  HC4  C4  C3   122.21  3.000
 5AN  HC4  C4  C5   122.20  3.000
 5AN  C3   C4  C5   115.60  3.000
 5AN  F5   C5  C6   118.21  3.000
 5AN  F5   C5  C4   117.99  3.000
 5AN  C6   C5  C4   123.79  3.000
 5AN  F3   C3  C2   118.20  3.000
 5AN  F3   C3  C4   118.01  3.000
 5AN  C2   C3  C4   123.79  3.000
 5AN  HC6  C6  C1   120.78  3.000
 5AN  HC6  C6  C5   120.35  3.000
 5AN  C1   C6  C5   118.88  3.000
 5AN  HC2  C2  C1   120.77  3.000
 5AN  HC2  C2  C3   120.35  3.000
 5AN  C1   C2  C3   118.89  3.000
 5AN  N    C1  C2   120.44  3.000
 5AN  N    C1  C6   120.46  3.000
 5AN  C2   C1  C6   119.06  3.000
 5AN  HN2  N   HN1  113.00  3.000
 5AN  HN2  N   C1   117.00  3.000
 5AN  HN1  N   C1   116.95  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
 5AN  CONST_01  C1   C6  C5  C4    0.00  0.0  0
 5AN  CONST_02  C1   C2  C3  C4    0.00  0.0  0
 5AN  CONST_03  C2   C3  C4  C5    0.00  0.0  0
 5AN  CONST_04  C2   C1  C6  C5    0.00  0.0  0
 5AN  CONST_05  C6   C5  C4  C3    0.00  0.0  0
 5AN  CONST_06  C6   C1  C2  C3    0.00  0.0  0
 5AN  CONST_07  F3   C3  C4  C5  180.00  0.0  0
 5AN  CONST_08  N    C1  C6  C5  180.00  0.0  0
 5AN  CONST_09  F5   C5  C4  C3  180.00  0.0  0
 5AN  CONST_10  N    C1  C2  C3  180.00  0.0  0
 5AN  CONST_11  F5   C5  C6  C1  180.00  0.0  0
 5AN  CONST_12  F3   C3  C2  C1  180.00  0.0  0
 5AN  CONST_13  HC6  C6  C5  C4  180.00  0.0  0
 5AN  CONST_14  HC2  C2  C3  C4  180.00  0.0  0
 5AN  CONST_15  HC4  C4  C5  C6  180.00  0.0  0

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
 5AN  plan-1  C4   0.020
 5AN  plan-1  C5   0.020
 5AN  plan-1  C3   0.020
 5AN  plan-1  C6   0.020
 5AN  plan-1  C2   0.020
 5AN  plan-1  C1   0.020
 5AN  plan-1  N    0.020
 5AN  plan-1  F5   0.020
 5AN  plan-1  F3   0.020
 5AN  plan-1  HC4  0.020
 5AN  plan-1  HC6  0.020
 5AN  plan-1  HC2  0.020
 5AN  plan-2  C1   0.020
 5AN  plan-2  N    0.020
 5AN  plan-2  HN1  0.020
 5AN  plan-2  HN2  0.020

