# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 14:40:53 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-fluoroaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccccc1F
#
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
 1AN  1AN  '2-fluoroaniline          '  ligand  14  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1AN
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
 1AN  C4   C  CR16  0  -0.277   0.7420   0.0050  -1.9257
 1AN  C5   C  CR16  0  -0.261  -0.6445   0.0068  -1.9850
 1AN  C3   C  CR16  0  -0.407   1.3665  -0.0368  -0.6841
 1AN  C6   C  CR16  0  -0.323  -1.4025  -0.0316  -0.8235
 1AN  C2   C  CR6   0   0.480   0.5973  -0.0795   0.4565
 1AN  C1   C  CR6   0   0.150  -0.7984  -0.0787   0.4364
 1AN  N    N  NH2   0  -0.850  -1.5314  -0.1825   1.6004
 1AN  F2   F  F     0  -0.326   1.2052  -0.1220   1.6620
 1AN  HC4  H  HCR6  0   0.257   1.3363   0.0380  -2.8284
 1AN  HC5  H  HCR6  0   0.256  -1.1471   0.0430  -2.9426
 1AN  HC3  H  HCR6  0   0.274   2.4461  -0.0367  -0.6002
 1AN  HC6  H  HCR6  0   0.265  -2.4842  -0.0271  -0.8837
 1AN  HN1  H  HNH2  0   0.380  -1.1022   0.1982   2.4282
 1AN  HN2  H  HNH2  0   0.382  -2.4904   0.1148   1.5181

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
 1AN  C4  C5   aromatic  1.388  0.020  1.388
 1AN  C4  C3   aromatic  1.390  0.020  1.390
 1AN  C4  HC4  single    0.930  0.020  1.080
 1AN  C5  C6   aromatic  1.387  0.020  1.387
 1AN  C5  HC5  single    0.930  0.020  1.080
 1AN  C3  C2   aromatic  1.376  0.020  1.376
 1AN  C3  HC3  single    0.930  0.020  1.080
 1AN  C6  C1   aromatic  1.398  0.020  1.398
 1AN  C6  HC6  single    0.930  0.020  1.080
 1AN  C2  C1   aromatic  1.396  0.020  1.396
 1AN  C2  F2   single    1.351  0.020  1.351
 1AN  C1  N    single    1.379  0.020  1.379
 1AN  N   HN1  single    0.890  0.020  1.040
 1AN  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
 1AN  HC4  C4  C3   119.97  3.000
 1AN  HC4  C4  C5   120.90  3.000
 1AN  C3   C4  C5   119.14  3.000
 1AN  HC5  C5  C6   119.21  3.000
 1AN  HC5  C5  C4   120.12  3.000
 1AN  C6   C5  C4   120.67  3.000
 1AN  HC3  C3  C2   119.53  3.000
 1AN  HC3  C3  C4   121.13  3.000
 1AN  C2   C3  C4   119.34  3.000
 1AN  HC6  C6  C1   118.79  3.000
 1AN  HC6  C6  C5   119.92  3.000
 1AN  C1   C6  C5   121.28  3.000
 1AN  F2   C2  C1   117.57  3.000
 1AN  F2   C2  C3   119.28  3.000
 1AN  C1   C2  C3   123.15  3.000
 1AN  N    C1  C2   121.27  3.000
 1AN  N    C1  C6   122.23  3.000
 1AN  C2   C1  C6   116.43  3.000
 1AN  HN2  N   HN1  111.18  3.000
 1AN  HN2  N   C1   114.50  3.000
 1AN  HN1  N   C1   116.02  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
 1AN  CONST_01  C1   C6  C5  C4    0.00  0.0  0
 1AN  CONST_02  C1   C2  C3  C4    0.00  0.0  0
 1AN  CONST_03  C2   C3  C4  C5    0.00  0.0  0
 1AN  CONST_04  C2   C1  C6  C5    0.00  0.0  0
 1AN  CONST_05  C6   C5  C4  C3    0.00  0.0  0
 1AN  CONST_06  C6   C1  C2  C3    0.00  0.0  0
 1AN  CONST_07  F2   C2  C3  C4  180.00  0.0  0
 1AN  CONST_08  N    C1  C6  C5  180.00  0.0  0
 1AN  CONST_09  N    C1  C2  C3  180.00  0.0  0
 1AN  CONST_10  F2   C2  C1  C6  180.00  0.0  0
 1AN  CONST_11  HC6  C6  C5  C4  180.00  0.0  0
 1AN  CONST_12  HC3  C3  C4  C5  180.00  0.0  0
 1AN  CONST_13  HC5  C5  C4  C3  180.00  0.0  0
 1AN  CONST_14  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
 1AN  plan-1  C4   0.020
 1AN  plan-1  C5   0.020
 1AN  plan-1  C3   0.020
 1AN  plan-1  C6   0.020
 1AN  plan-1  C2   0.020
 1AN  plan-1  C1   0.020
 1AN  plan-1  N    0.020
 1AN  plan-1  F2   0.020
 1AN  plan-1  HC4  0.020
 1AN  plan-1  HC5  0.020
 1AN  plan-1  HC3  0.020
 1AN  plan-1  HC6  0.020
 1AN  plan-2  C1   0.020
 1AN  plan-2  N    0.020
 1AN  plan-2  HN1  0.020
 1AN  plan-2  HN2  0.020

