# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:24:13 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 1,3-bis(bromomethyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCc1cccc(CBr)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
 8VY  8VY  1,3-bis(bromomethyl)benzene  ligand  18  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8VY
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
 8VY  C1   C   CR6   0   0.153   1.0584  -0.5260  -0.5750
 8VY  C2   C   CR16  0  -0.322  -0.0039   0.1660  -0.0030
 8VY  C3   C   CR6   0   0.153  -1.0675  -0.5146   0.5804
 8VY  C4   C   CR16  0  -0.291  -1.0616  -1.9071   0.5881
 8VY  C5   C   CR16  0  -0.225  -0.0064  -2.6052   0.0201
 8VY  C6   C   CR16  0  -0.291   1.0500  -1.9185  -0.5594
 8VY  C1'  C   CH2   0  -0.595   2.1914   0.2134  -1.1965
 8VY  C3'  C   CH2   0  -0.595  -2.1986   0.2377   1.1891
 8VY  BR1  BR  BR    0  -0.141   3.6193   0.5423   0.1410
 8VY  H1   H   HCR6  0   0.263  -0.0031   1.2507  -0.0123
 8VY  H2   H   HCR6  0   0.264  -1.8854  -2.4461   1.0400
 8VY  H3   H   HCR6  0   0.265  -0.0071  -3.6871   0.0289
 8VY  H4   H   HCR6  0   0.264   1.8726  -2.4665  -1.0025
 8VY  H5   H   HCH2  0   0.311   2.6608  -0.3499  -2.0004
 8VY  H6   H   HCH2  0   0.310   1.8970   1.1936  -1.5657
 8VY  H7   H   HCH2  0   0.311  -2.6670  -0.3077   2.0058
 8VY  H8   H   HCH2  0   0.310  -1.9039   1.2261   1.5344
 8VY  BR2  BR  BR    0  -0.142  -3.6310   0.5379  -0.1519

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
 8VY  C5   C4   aromatic  1.387  0.020  1.387
 8VY  C5   C6   aromatic  1.387  0.020  1.387
 8VY  C4   C3   aromatic  1.393  0.020  1.393
 8VY  C6   C1   aromatic  1.393  0.020  1.393
 8VY  C3   C3'  single    1.489  0.020  1.489
 8VY  C3   C2   aromatic  1.391  0.020  1.391
 8VY  C1   C2   aromatic  1.391  0.020  1.391
 8VY  C1   C1'  single    1.489  0.020  1.489
 8VY  C1'  BR1  single    1.984  0.020  1.984
 8VY  C2   H1   single    0.930  0.020  1.080
 8VY  C4   H2   single    0.930  0.020  1.080
 8VY  C5   H3   single    0.930  0.020  1.080
 8VY  C6   H4   single    0.930  0.020  1.080
 8VY  C1'  H5   single    0.970  0.020  1.090
 8VY  C1'  H6   single    0.970  0.020  1.090
 8VY  C3'  H7   single    0.970  0.020  1.090
 8VY  C3'  H8   single    0.970  0.020  1.090
 8VY  C3'  BR2  single    1.985  0.020  1.985

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
 8VY  C1'  C1   C6   120.39  3.000
 8VY  C1'  C1   C2   120.39  3.000
 8VY  C6   C1   C2   119.23  3.000
 8VY  H1   C2   C3   119.57  3.000
 8VY  H1   C2   C1   119.57  3.000
 8VY  C3   C2   C1   120.87  3.000
 8VY  C3'  C3   C4   120.42  3.000
 8VY  C3'  C3   C2   120.35  3.000
 8VY  C4   C3   C2   119.24  3.000
 8VY  H2   C4   C5   119.94  3.000
 8VY  H2   C4   C3   119.78  3.000
 8VY  C5   C4   C3   120.28  3.000
 8VY  H3   C5   C6   119.93  3.000
 8VY  H3   C5   C4   119.97  3.000
 8VY  C6   C5   C4   120.10  3.000
 8VY  H4   C6   C5   119.93  3.000
 8VY  H4   C6   C1   119.78  3.000
 8VY  C5   C6   C1   120.29  3.000
 8VY  H6   C1'  H5   109.41  3.000
 8VY  H6   C1'  BR1  105.91  3.000
 8VY  H5   C1'  BR1  105.87  3.000
 8VY  H6   C1'  C1   112.53  3.000
 8VY  H5   C1'  C1   112.31  3.000
 8VY  BR1  C1'  C1   110.40  3.000
 8VY  BR2  C3'  H8   105.82  3.000
 8VY  BR2  C3'  H7   105.80  3.000
 8VY  H8   C3'  H7   109.51  3.000
 8VY  BR2  C3'  C3   110.39  3.000
 8VY  H8   C3'  C3   112.53  3.000
 8VY  H7   C3'  C3   112.38  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
 8VY  CONST_01  C4   C5   C6  C1    0.00   0.0  0
 8VY  CONST_02  C4   C3   C2  C1    0.00   0.0  0
 8VY  CONST_03  C5   C4   C3  C2    0.00   0.0  0
 8VY  CONST_04  C5   C6   C1  C2    0.00   0.0  0
 8VY  CONST_05  C6   C5   C4  C3    0.00   0.0  0
 8VY  CONST_06  C6   C1   C2  C3    0.00   0.0  0
 8VY  CONST_07  C3'  C3   C2  C1  180.00   0.0  0
 8VY  CONST_08  C1'  C1   C2  C3  180.00   0.0  0
 8VY  CONST_09  C3'  C3   C4  C5  180.00   0.0  0
 8VY  CONST_10  C1'  C1   C6  C5  180.00   0.0  0
 8VY  CONST_11  H3   C5   C6  C1  180.00   0.0  0
 8VY  CONST_12  H2   C4   C3  C2  180.00   0.0  0
 8VY  CONST_13  H4   C6   C1  C2  180.00   0.0  0
 8VY  CONST_14  H1   C2   C3  C4  180.00   0.0  0
 8VY  Var_01    BR2  C3'  C3  C2   91.30  30.0  2
 8VY  Var_02    BR1  C1'  C1  C2   90.97  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
 8VY  plan-1  C1   0.020
 8VY  plan-1  C2   0.020
 8VY  plan-1  C3   0.020
 8VY  plan-1  C4   0.020
 8VY  plan-1  C5   0.020
 8VY  plan-1  C6   0.020
 8VY  plan-1  C1'  0.020
 8VY  plan-1  C3'  0.020
 8VY  plan-1  H1   0.020
 8VY  plan-1  H2   0.020
 8VY  plan-1  H3   0.020
 8VY  plan-1  H4   0.020

