# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:14:39 2020
#   Inital geometry file: a 26 line input string
#   Ligand name: bromoacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CBr
#
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
 BRM  BRM  'bromoacetic acid         '  ligand  7  5  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BRM
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
 BRM  C1   C   C      0   0.432  -1.3927  -1.5846   0.6890
 BRM  O1   O   O      0  -0.577  -0.5012  -2.3450   1.0794
 BRM  O2   O   OC    -1  -0.610  -2.6255  -1.7631   0.6920
 BRM  C2   C   CH2    0  -0.630  -1.0252  -0.2073   0.1000
 BRM  BR2  BR  BR     0  -0.190   0.9028   0.1785   0.0720
 BRM  H21  H   HCH2   0   0.287  -1.3708  -0.1286  -0.9313
 BRM  H22  H   HCH2   0   0.287  -1.4932   0.5931   0.6733

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
 BRM  C1  O1   deloc   1.235  0.020  1.235
 BRM  C1  O2   deloc   1.246  0.020  1.246
 BRM  C1  C2   single  1.542  0.020  1.542
 BRM  C2  BR2  single  1.966  0.020  1.966
 BRM  C2  H21  single  0.970  0.020  1.090
 BRM  C2  H22  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
 BRM  C2   C1  O2   111.39  3.000
 BRM  C2   C1  O1   119.90  3.000
 BRM  O2   C1  O1   128.71  3.000
 BRM  H22  C2  H21  107.95  3.000
 BRM  H22  C2  BR2  106.52  3.000
 BRM  H21  C2  BR2  106.45  3.000
 BRM  H22  C2  C1   110.64  3.000
 BRM  H21  C2  C1   110.49  3.000
 BRM  BR2  C2  C1   114.47  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
 BRM  Var_01  BR2  C2  C1  O1  -0.82  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
 BRM  plan-1  C1  0.020
 BRM  plan-1  O1  0.020
 BRM  plan-1  O2  0.020
 BRM  plan-1  C2  0.020

