# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:40:15 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 1-bromopropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 3BR  3BR  '1-bromopropane           '  ligand  11  4  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3BR
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
 3BR  BR1  BR  BR    0  -0.161   0.0187  -0.0268  -1.0636
 3BR  C1   C   CH2   0  -0.492  -0.6244  -0.0024   0.8034
 3BR  C2   C   CH2   0  -0.421   0.5228  -0.0067   1.7891
 3BR  C3   C   CH3   0  -0.666  -0.0107   0.0198   3.2182
 3BR  H11  H   HCH2  0   0.284  -1.2595  -0.8803   0.9139
 3BR  H12  H   HCH2  0   0.283  -1.2400   0.8912   0.8981
 3BR  H21  H   HCH2  0   0.239   1.1652   0.8594   1.6198
 3BR  H22  H   HCH2  0   0.239   1.1385  -0.8962   1.6419
 3BR  H31  H   HCH3  0   0.241   0.8128   0.0144   3.9316
 3BR  H32  H   HCH3  0   0.227  -0.6064   0.9145   3.4046
 3BR  H33  H   HCH3  0   0.227  -0.6368  -0.8488   3.4267

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
 3BR  BR1  C1   single  1.975  0.020  1.975
 3BR  C1   C2   single  1.513  0.020  1.513
 3BR  C1   H11  single  0.970  0.020  1.090
 3BR  C1   H12  single  0.970  0.020  1.090
 3BR  C2   C3   single  1.526  0.020  1.526
 3BR  C2   H21  single  0.970  0.020  1.090
 3BR  C2   H22  single  0.970  0.020  1.090
 3BR  C3   H31  single  0.970  0.020  1.090
 3BR  C3   H32  single  0.970  0.020  1.090
 3BR  C3   H33  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
 3BR  H12  C1  H11  108.84  3.000
 3BR  H12  C1  C2   111.98  3.000
 3BR  H11  C1  C2   111.95  3.000
 3BR  H12  C1  BR1  106.05  3.000
 3BR  H11  C1  BR1  106.01  3.000
 3BR  C2   C1  BR1  111.66  3.000
 3BR  H22  C2  H21  107.08  3.000
 3BR  H22  C2  C3   109.74  3.000
 3BR  H21  C2  C3   109.71  3.000
 3BR  H22  C2  C1   110.01  3.000
 3BR  H21  C2  C1   110.06  3.000
 3BR  C3   C2  C1   110.19  3.000
 3BR  H33  C3  H32  107.87  3.000
 3BR  H33  C3  H31  107.74  3.000
 3BR  H32  C3  H31  107.75  3.000
 3BR  H33  C3  C2   111.47  3.000
 3BR  H32  C3  C2   111.43  3.000
 3BR  H31  C3  C2   110.42  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
 3BR  Var_01  C3   C2  C1  BR1  179.70  30.0  3
 3BR  Var_02  H31  C3  C2  C1   179.87  30.0  3

