# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 09:37:38 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 4-bromobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCBr
#
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
 0A5  0A5  '4-bromobutanoic acid     '  ligand  13  7  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0A5
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
 0A5  C1   C   CH2    0  -0.499   0.6069  -0.9154   0.0291
 0A5  C2   C   C      0   0.417  -3.1538   0.1034   0.0014
 0A5  O1   O   O      0  -0.604  -3.0244   1.3421   0.0002
 0A5  C3   C   CH2    0  -0.587  -1.8715  -0.7534   0.0286
 0A5  C4   C   CH2    0  -0.406  -0.5686   0.0360   0.0078
 0A5  OXT  O   OC    -1  -0.628  -4.2275  -0.5325  -0.0160
 0A5  BR1  BR  BR     0  -0.170   2.3338   0.0520  -0.0016
 0A5  H    H   HCH2   0   0.280   0.6239  -1.5256   0.9316
 0A5  HA   H   HCH2   0   0.280   0.6186  -1.5724  -0.8399
 0A5  H2   H   HCH2   0   0.229  -1.9060  -1.3922   0.9188
 0A5  H2A  H   HCH2   0   0.228  -1.9030  -1.4440  -0.8215
 0A5  H3   H   HCH2   0   0.230  -0.5230   0.7046   0.8690
 0A5  H3A  H   HCH2   0   0.230  -0.5257   0.6621  -0.8853

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
 0A5  C1  C4   single  1.512  0.020  1.512
 0A5  C1  BR1  single  1.980  0.020  1.980
 0A5  C1  H    single  0.970  0.020  1.090
 0A5  C1  HA   single  0.970  0.020  1.090
 0A5  C2  O1   deloc   1.245  0.020  1.245
 0A5  C2  C3   single  1.543  0.020  1.543
 0A5  C2  OXT  deloc   1.248  0.020  1.248
 0A5  C3  C4   single  1.524  0.020  1.524
 0A5  C3  H2   single  0.970  0.020  1.090
 0A5  C3  H2A  single  0.970  0.020  1.090
 0A5  C4  H3   single  0.970  0.020  1.090
 0A5  C4  H3A  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
 0A5  HA   C1  H    108.84  3.000
 0A5  HA   C1  BR1  105.84  3.000
 0A5  H    C1  BR1  105.84  3.000
 0A5  HA   C1  C4   112.11  3.000
 0A5  H    C1  C4   112.09  3.000
 0A5  BR1  C1  C4   111.74  3.000
 0A5  OXT  C2  C3   115.62  3.000
 0A5  OXT  C2  O1   126.59  3.000
 0A5  C3   C2  O1   117.79  3.000
 0A5  H2A  C3  H2   105.18  3.000
 0A5  H2A  C3  C4   109.91  3.000
 0A5  H2   C3  C4   109.88  3.000
 0A5  H2A  C3  C2   108.21  3.000
 0A5  H2   C3  C2   108.17  3.000
 0A5  C4   C3  C2   115.01  3.000
 0A5  H3A  C4  H3   107.02  3.000
 0A5  H3A  C4  C3   110.00  3.000
 0A5  H3   C4  C3   110.03  3.000
 0A5  H3A  C4  C1   109.99  3.000
 0A5  H3   C4  C1   109.99  3.000
 0A5  C3   C4  C1   109.79  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
 0A5  Var_01  C2   C3  C4  C1  -179.66  30.0  1
 0A5  Var_02  C4   C3  C2  O1    -1.81  30.0  3
 0A5  Var_03  BR1  C1  C4  C3   179.85  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
 0A5  plan-1  C2   0.020
 0A5  plan-1  O1   0.020
 0A5  plan-1  C3   0.020
 0A5  plan-1  OXT  0.020

