# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:48:35 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 3,4-difluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(F)c(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
 2HO  2HO  '3,4-difluorobenzamide    '  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 GRAND
;

data_comp_2HO
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
 2HO  N1   N  NH2   0  -0.825  -2.9449   1.2443  -0.0045
 2HO  C4   C  CR6   0  -0.033  -0.9523  -0.1408  -0.0211
 2HO  C5   C  CR16  0  -0.266  -0.4285  -1.4302  -0.0251
 2HO  C6   C  CR16  0  -0.394   0.9405  -1.6456  -0.0126
 2HO  C7   C  CR6   0   0.402   1.7917  -0.5617   0.0021
 2HO  C9   C  CR6   0   0.427   1.2817   0.7259   0.0049
 2HO  F8   F  F     0  -0.297   3.1131  -0.7347   0.0144
 2HO  C11  C  CR16  0  -0.435  -0.0773   0.9453  -0.0065
 2HO  C2   C  C     0   0.513  -2.4452   0.0024  -0.0354
 2HO  O3   O  O     0  -0.477  -3.1605  -0.9893  -0.0744
 2HO  H1   H  HNH2  0   0.419  -2.3871   2.0778   0.0365
 2HO  H2   H  HNH2  0   0.409  -3.9437   1.3725  -0.0127
 2HO  H3   H  HCR6  0   0.279  -1.0946  -2.2807  -0.0372
 2HO  H4   H  HCR6  0   0.299   1.3456  -2.6487  -0.0154
 2HO  H5   H  HCR6  0   0.282  -0.4133   1.9739  -0.0049
 2HO  F10  F  F     0  -0.303   2.1288   1.7583   0.0181

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
 2HO  F10  C9   single    1.335  0.020  1.335
 2HO  C9   C11  aromatic  1.377  0.020  1.377
 2HO  C9   C7   aromatic  1.385  0.020  1.385
 2HO  C11  C4   aromatic  1.395  0.020  1.395
 2HO  F8   C7   single    1.333  0.020  1.333
 2HO  C7   C6   aromatic  1.378  0.020  1.378
 2HO  N1   C2   single    1.339  0.020  1.339
 2HO  C4   C2   single    1.500  0.020  1.500
 2HO  C4   C5   aromatic  1.392  0.020  1.392
 2HO  C6   C5   aromatic  1.386  0.020  1.386
 2HO  C2   O3   double    1.223  0.020  1.223
 2HO  N1   H1   single    0.860  0.020  1.020
 2HO  N1   H2   single    0.860  0.020  1.020
 2HO  C5   H3   single    0.930  0.020  1.080
 2HO  C6   H4   single    0.930  0.020  1.080
 2HO  C11  H5   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
 2HO  H2   N1   H1   116.47  3.000
 2HO  H2   N1   C2   119.22  3.000
 2HO  H1   N1   C2   124.31  3.000
 2HO  C2   C4   C11  123.38  3.000
 2HO  C2   C4   C5   117.58  3.000
 2HO  C11  C4   C5   119.04  3.000
 2HO  H3   C5   C6   119.13  3.000
 2HO  H3   C5   C4   119.82  3.000
 2HO  C6   C5   C4   121.05  3.000
 2HO  H4   C6   C7   119.87  3.000
 2HO  H4   C6   C5   120.93  3.000
 2HO  C7   C6   C5   119.20  3.000
 2HO  F8   C7   C9   119.07  3.000
 2HO  F8   C7   C6   120.69  3.000
 2HO  C9   C7   C6   120.25  3.000
 2HO  C11  C9   F10  120.20  3.000
 2HO  C11  C9   C7   120.78  3.000
 2HO  F10  C9   C7   119.02  3.000
 2HO  H5   C11  C9   117.26  3.000
 2HO  H5   C11  C4   123.06  3.000
 2HO  C9   C11  C4   119.68  3.000
 2HO  O3   C2   C4   120.33  3.000
 2HO  O3   C2   N1   122.30  3.000
 2HO  C4   C2   N1   117.38  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
 2HO  CONST_01  C7   C9   C11  C4    0.00   0.0  0
 2HO  CONST_02  C7   C6   C5   C4    0.00   0.0  0
 2HO  CONST_03  C9   C11  C4   C5    0.00   0.0  0
 2HO  CONST_04  C9   C7   C6   C5    0.00   0.0  0
 2HO  CONST_05  C11  C9   C7   C6    0.00   0.0  0
 2HO  CONST_06  C11  C4   C5   C6    0.00   0.0  0
 2HO  CONST_07  F10  C9   C11  C4  180.00   0.0  0
 2HO  CONST_08  F8   C7   C6   C5  180.00   0.0  0
 2HO  CONST_09  F10  C9   C7   C6  180.00   0.0  0
 2HO  CONST_10  C2   C4   C5   C6  180.00   0.0  0
 2HO  CONST_11  C2   C4   C11  C9  180.00   0.0  0
 2HO  CONST_12  C11  C9   C7   F8  180.00   0.0  0
 2HO  CONST_13  H4   C6   C5   C4  180.00   0.0  0
 2HO  CONST_14  H5   C11  C4   C5  180.00   0.0  0
 2HO  CONST_15  H3   C5   C6   C7  180.00   0.0  0
 2HO  CONST_16  H1   N1   C2   C4    0.00   0.0  0
 2HO  CONST_17  H2   N1   C2   C4  180.00   0.0  0
 2HO  Var_01    C11  C4   C2   N1   -1.41  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
 2HO  plan-1  C4   0.020
 2HO  plan-1  C5   0.020
 2HO  plan-1  C6   0.020
 2HO  plan-1  C7   0.020
 2HO  plan-1  C9   0.020
 2HO  plan-1  F8   0.020
 2HO  plan-1  C11  0.020
 2HO  plan-1  C2   0.020
 2HO  plan-1  H3   0.020
 2HO  plan-1  H4   0.020
 2HO  plan-1  H5   0.020
 2HO  plan-1  F10  0.020
 2HO  plan-2  N1   0.020
 2HO  plan-2  C4   0.020
 2HO  plan-2  C2   0.020
 2HO  plan-2  O3   0.020
 2HO  plan-2  H1   0.020
 2HO  plan-2  H2   0.020

