# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:26:40 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-(bromomethyl)-1,3-difluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(F)c1CBr
#
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
 260  260  2-(bromomethyl)-1,3-difluorobenzene  ligand  15  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_260
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
 260  BRAC  BR  BR    0  -0.127  -2.1203  -0.0671   0.2657
 260  CAG   C   CH2   0  -0.580  -0.7063  -0.0051  -1.1215
 260  CAJ   C   CR6   0  -0.252   0.6384   0.0038  -0.4940
 260  CAH   C   CR6   0   0.559   1.3115  -1.1709  -0.1776
 260  FAA   F   F     0  -0.299   0.7041  -2.3309  -0.4510
 260  CAE   C   CR16  0  -0.416   2.5637  -1.1934   0.4008
 260  CAD   C   CR16  0  -0.230   3.1775   0.0174   0.6892
 260  CAF   C   CR16  0  -0.416   2.5494   1.2212   0.4045
 260  CAI   C   CR6   0   0.558   1.2970   1.1855  -0.1739
 260  FAB   F   F     0  -0.300   0.6768   2.3399  -0.4433
 260  HAG1  H   HCH2  0   0.319  -0.8652  -0.8749  -1.7530
 260  HAG2  H   HCH2  0   0.319  -0.8977   0.8901  -1.7066
 260  HAE   H   HCR6  0   0.289   3.0465  -2.1354   0.6218
 260  HAD   H   HCR6  0   0.285   4.1583   0.0223   1.1442
 260  HAF   H   HCR6  0   0.290   3.0204   2.1687   0.6276

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
 260  BRAC  CAG   single    1.982  0.020  1.982
 260  CAG   CAJ   single    1.484  0.020  1.484
 260  CAJ   CAH   aromatic  1.390  0.020  1.390
 260  CAJ   CAI   aromatic  1.390  0.020  1.390
 260  CAH   FAA   single    1.338  0.020  1.338
 260  CAH   CAE   aromatic  1.379  0.020  1.379
 260  CAE   CAD   aromatic  1.388  0.020  1.388
 260  CAD   CAF   aromatic  1.387  0.020  1.387
 260  CAF   CAI   aromatic  1.380  0.020  1.380
 260  CAI   FAB   single    1.338  0.020  1.338
 260  CAG   HAG1  single    0.970  0.020  1.090
 260  CAG   HAG2  single    0.970  0.020  1.090
 260  CAE   HAE   single    0.930  0.020  1.080
 260  CAD   HAD   single    0.930  0.020  1.080
 260  CAF   HAF   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
 260  HAG2  CAG  HAG1  108.72  3.000
 260  HAG2  CAG  CAJ   112.48  3.000
 260  HAG1  CAG  CAJ   112.52  3.000
 260  HAG2  CAG  BRAC  106.08  3.000
 260  HAG1  CAG  BRAC  106.11  3.000
 260  CAJ   CAG  BRAC  110.53  3.000
 260  CAI   CAJ  CAH   115.88  3.000
 260  CAI   CAJ  CAG   122.12  3.000
 260  CAH   CAJ  CAG   121.99  3.000
 260  CAE   CAH  FAA   118.93  3.000
 260  CAE   CAH  CAJ   123.27  3.000
 260  FAA   CAH  CAJ   117.80  3.000
 260  HAE   CAE  CAD   121.34  3.000
 260  HAE   CAE  CAH   120.34  3.000
 260  CAD   CAE  CAH   118.32  3.000
 260  HAD   CAD  CAF   119.54  3.000
 260  HAD   CAD  CAE   119.52  3.000
 260  CAF   CAD  CAE   120.94  3.000
 260  HAF   CAF  CAI   120.30  3.000
 260  HAF   CAF  CAD   121.39  3.000
 260  CAI   CAF  CAD   118.32  3.000
 260  FAB   CAI  CAF   118.86  3.000
 260  FAB   CAI  CAJ   117.87  3.000
 260  CAF   CAI  CAJ   123.26  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
 260  CONST_01  CAD  CAE  CAH  CAJ     0.00   0.0  0
 260  CONST_02  CAD  CAF  CAI  CAJ     0.00   0.0  0
 260  CONST_03  CAF  CAI  CAJ  CAH     0.00   0.0  0
 260  CONST_04  CAF  CAD  CAE  CAH     0.00   0.0  0
 260  CONST_05  CAI  CAJ  CAH  CAE     0.00   0.0  0
 260  CONST_06  CAI  CAF  CAD  CAE     0.00   0.0  0
 260  CONST_07  CAE  CAH  CAJ  CAG   180.00   0.0  0
 260  CONST_08  CAF  CAI  CAJ  CAG   180.00   0.0  0
 260  CONST_09  FAB  CAI  CAJ  CAH   180.00   0.0  0
 260  CONST_10  CAI  CAJ  CAH  FAA   180.00   0.0  0
 260  CONST_11  CAD  CAE  CAH  FAA   180.00   0.0  0
 260  CONST_12  FAB  CAI  CAF  CAD   180.00   0.0  0
 260  CONST_13  HAE  CAE  CAH  CAJ   180.00   0.0  0
 260  CONST_14  HAF  CAF  CAI  CAJ   180.00   0.0  0
 260  CONST_15  HAD  CAD  CAE  CAH   180.00   0.0  0
 260  Var_01    CAH  CAJ  CAG  BRAC   88.11  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
 260  plan-1  CAG  0.020
 260  plan-1  CAJ  0.020
 260  plan-1  CAH  0.020
 260  plan-1  FAA  0.020
 260  plan-1  CAE  0.020
 260  plan-1  CAD  0.020
 260  plan-1  CAF  0.020
 260  plan-1  CAI  0.020
 260  plan-1  FAB  0.020
 260  plan-1  HAE  0.020
 260  plan-1  HAD  0.020
 260  plan-1  HAF  0.020

