# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:14:43 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-bromo-4-fluoro-N,N-dimethylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc(F)cc1Br
#
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
 WJ7  WJ7  2-bromo-4-fluoro-N,N-dimethylbenzamide  ligand  22  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WJ7
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
 WJ7  C4  C   CR16  0  -0.243  -11.2506  4.0127  -5.1332
 WJ7  C5  C   CR16  0  -0.404  -11.9957  3.1012  -5.8627
 WJ7  C6  C   CR6   0   0.540  -11.3396  2.3084  -6.7837
 WJ7  C7  C   CR16  0  -0.380   -9.9779  2.3931  -6.9987
 WJ7  C8  C   CR6   0  -0.102   -9.2612  3.3208  -6.2574
 WJ7  N   N   NT    0  -0.420   -8.7442  6.2660  -4.9792
 WJ7  C   C   CH3   0  -0.525   -7.9266  7.1950  -4.2281
 WJ7  O   O   O     0  -0.477   -8.8491  4.7415  -3.3034
 WJ7  C1  C   CH3   0  -0.518   -9.0821  6.7030  -6.3166
 WJ7  C3  C   CR6   0  -0.043   -9.8797  4.1486  -5.3285
 WJ7  F   F   F     0  -0.305  -12.0424  1.4218  -7.4976
 WJ7  BR  BR  BR    0  -0.010   -7.4002  3.4448  -6.5311
 WJ7  H6  H   HCR6  0   0.286  -11.7499  4.6407  -4.4068
 WJ7  H7  H   HCR6  0   0.293  -13.0628  3.0079  -5.7131
 WJ7  H8  H   HCR6  0   0.305   -9.4989  1.7492  -7.7243
 WJ7  H2  H   HCH3  0   0.262   -7.6617  6.7789  -3.2625
 WJ7  H   H   HCH3  0   0.246   -7.0108  7.4148  -4.7793
 WJ7  H1  H   HCH3  0   0.247   -8.4637  8.1321  -4.0735
 WJ7  H4  H   HCH3  0   0.265   -9.8247  6.0563  -6.7730
 WJ7  H5  H   HCH3  0   0.254   -9.4955  7.7114  -6.2746
 WJ7  H3  H   HCH3  0   0.246   -8.1973  6.7235  -6.9553
 WJ7  C2  C   C     0   0.482   -9.1022  5.0875  -4.4495

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
 WJ7  C   N   single    1.448  0.020  1.448
 WJ7  C1  N   single    1.447  0.020  1.447
 WJ7  N   C2  single    1.341  0.020  1.341
 WJ7  O   C2  double    1.224  0.020  1.224
 WJ7  C2  C3  single    1.503  0.020  1.503
 WJ7  C3  C4  aromatic  1.391  0.020  1.391
 WJ7  C4  C5  aromatic  1.385  0.020  1.385
 WJ7  C5  C6  aromatic  1.381  0.020  1.381
 WJ7  F   C6  single    1.338  0.020  1.338
 WJ7  C6  C7  aromatic  1.381  0.020  1.381
 WJ7  C7  C8  aromatic  1.387  0.020  1.387
 WJ7  C3  C8  aromatic  1.390  0.020  1.390
 WJ7  C8  BR  single    1.885  0.020  1.885
 WJ7  C4  H6  single    0.930  0.020  1.080
 WJ7  C5  H7  single    0.930  0.020  1.080
 WJ7  C7  H8  single    0.930  0.020  1.080
 WJ7  C   H2  single    0.970  0.020  1.090
 WJ7  C   H   single    0.970  0.020  1.090
 WJ7  C   H1  single    0.970  0.020  1.090
 WJ7  C1  H4  single    0.970  0.020  1.090
 WJ7  C1  H5  single    0.970  0.020  1.090
 WJ7  C1  H3  single    0.970  0.020  1.090

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
 WJ7  H6  C4  C3  119.48  3.000
 WJ7  H6  C4  C5  119.16  3.000
 WJ7  C3  C4  C5  121.36  3.000
 WJ7  H7  C5  C6  120.76  3.000
 WJ7  H7  C5  C4  120.98  3.000
 WJ7  C6  C5  C4  118.26  3.000
 WJ7  F   C6  C7  118.39  3.000
 WJ7  C7  C6  C5  122.48  3.000
 WJ7  F   C6  C5  119.13  3.000
 WJ7  H8  C7  C8  121.85  3.000
 WJ7  H8  C7  C6  120.29  3.000
 WJ7  C8  C7  C6  117.86  3.000
 WJ7  BR  C8  C3  119.82  3.000
 WJ7  BR  C8  C7  118.46  3.000
 WJ7  C3  C8  C7  121.72  3.000
 WJ7  C2  N   C1  124.63  3.000
 WJ7  C2  N   C   120.66  3.000
 WJ7  C1  N   C   114.69  3.000
 WJ7  H1  C   H   108.16  3.000
 WJ7  H1  C   H2  108.88  3.000
 WJ7  H   C   H2  108.79  3.000
 WJ7  H1  C   N   110.29  3.000
 WJ7  H   C   N   109.95  3.000
 WJ7  H2  C   N   110.72  3.000
 WJ7  H3  C1  H5  108.21  3.000
 WJ7  H3  C1  H4  108.65  3.000
 WJ7  H5  C1  H4  107.92  3.000
 WJ7  H3  C1  N   110.92  3.000
 WJ7  H5  C1  N   109.40  3.000
 WJ7  H4  C1  N   111.62  3.000
 WJ7  C2  C3  C8  122.20  3.000
 WJ7  C8  C3  C4  118.31  3.000
 WJ7  C2  C3  C4  119.25  3.000
 WJ7  C3  C2  O   118.57  3.000
 WJ7  C3  C2  N   117.14  3.000
 WJ7  O   C2  N   124.29  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
 WJ7  CONST_01  C7  C8  C3  C4     0.00   0.0  0
 WJ7  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 WJ7  CONST_03  C8  C3  C4  C5     0.00   0.0  0
 WJ7  CONST_04  C8  C7  C6  C5     0.00   0.0  0
 WJ7  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 WJ7  CONST_06  C3  C8  C7  C6     0.00   0.0  0
 WJ7  CONST_07  BR  C8  C3  C4   180.00   0.0  0
 WJ7  CONST_08  F   C6  C5  C4   180.00   0.0  0
 WJ7  CONST_09  C2  C3  C4  C5   180.00   0.0  0
 WJ7  CONST_10  BR  C8  C7  C6   180.00   0.0  0
 WJ7  CONST_11  C2  C3  C8  C7   180.00   0.0  0
 WJ7  CONST_12  F   C6  C7  C8   180.00   0.0  0
 WJ7  CONST_13  H8  C7  C6  C5   180.00   0.0  0
 WJ7  CONST_14  H6  C4  C5  C6   180.00   0.0  0
 WJ7  CONST_15  H7  C5  C6  C7   180.00   0.0  0
 WJ7  CONST_16  C3  C2  N   C    180.00   0.0  0
 WJ7  CONST_17  C3  C2  N   C1     0.00   0.0  0
 WJ7  CONST_18  O   C2  N   C      0.00   0.0  0
 WJ7  CONST_19  C1  N   C2  O    180.00   0.0  0
 WJ7  Var_01    N   C2  C3  C4  -103.52  30.0  2
 WJ7  Var_02    H4  C1  N   C   -170.50  30.0  3
 WJ7  Var_03    H2  C   N   C1  -176.52  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
 WJ7  plan-1  C4  0.020
 WJ7  plan-1  C5  0.020
 WJ7  plan-1  C6  0.020
 WJ7  plan-1  C7  0.020
 WJ7  plan-1  C8  0.020
 WJ7  plan-1  C3  0.020
 WJ7  plan-1  F   0.020
 WJ7  plan-1  BR  0.020
 WJ7  plan-1  H6  0.020
 WJ7  plan-1  H7  0.020
 WJ7  plan-1  H8  0.020
 WJ7  plan-1  C2  0.020
 WJ7  plan-2  N   0.020
 WJ7  plan-2  C   0.020
 WJ7  plan-2  O   0.020
 WJ7  plan-2  C1  0.020
 WJ7  plan-2  C3  0.020
 WJ7  plan-2  C2  0.020

