# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:11:21 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: 1,2-dibromoethene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Br\C=C/Br
#
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
 CB0  CB0  '1,2-dibromoethene        '  ligand  6  4  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CB0
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
 CB0  BR1  BR  BR  0  -0.018  -1.7820  -0.1315   0.0269
 CB0  C02  C   C1  0  -0.310  -0.6900   1.3852   0.0080
 CB0  C03  C   C1  0  -0.310   0.6319   1.3650  -0.0285
 CB0  BR4  BR  BR  0  -0.018   1.6765  -0.1843  -0.0692
 CB0  H02  H   H   0   0.328  -1.2166   2.3316   0.0308
 CB0  H03  H   H   0   0.328   1.1876   2.2949  -0.0379

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
 CB0  BR1  C02  single  1.869  0.020  1.869
 CB0  C02  C03  double  1.323  0.020  1.323
 CB0  C03  BR4  single  1.869  0.020  1.869
 CB0  C02  H02  single  0.930  0.020  1.080
 CB0  C03  H03  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
 CB0  H02  C02  C03  119.99  3.000
 CB0  H02  C02  BR1  115.13  3.000
 CB0  C03  C02  BR1  124.88  3.000
 CB0  H03  C03  BR4  115.13  3.000
 CB0  H03  C03  C02  119.99  3.000
 CB0  BR4  C03  C02  124.88  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
 CB0  Var_01  BR4  C03  C02  BR1  0.02  0.0  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
 CB0  plan-1  BR1  0.020
 CB0  plan-1  C02  0.020
 CB0  plan-1  C03  0.020
 CB0  plan-1  BR4  0.020
 CB0  plan-1  H02  0.020
 CB0  plan-1  H03  0.020

