# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 01:20:35 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 1-bromobutane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCBr
#
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
 BBU  BBU  '1-bromobutane            '  ligand  14  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 GRAND
;

data_comp_BBU
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
 BBU  BR1  BR  BR    0  -0.159  -0.0025  -0.0356  -1.5218
 BBU  C1   C   CH2   0  -0.502   0.8367  -0.0335   0.2653
 BBU  C2   C   CH2   0  -0.409  -0.1985  -0.0278   1.3681
 BBU  C3   C   CH2   0  -0.427   0.4790  -0.0255   2.7382
 BBU  C4   C   CH3   0  -0.662  -0.5343  -0.0193   3.8743
 BBU  H11  H   HCH2  0   0.284   1.4715   0.8511   0.2996
 BBU  H12  H   HCH2  0   0.284   1.4671  -0.9210   0.3042
 BBU  H21  H   HCH2  0   0.235  -0.8446  -0.9052   1.2816
 BBU  H22  H   HCH2  0   0.235  -0.8396   0.8529   1.2767
 BBU  H31  H   HCH2  0   0.223   1.1314   0.8486   2.8210
 BBU  H32  H   HCH2  0   0.223   1.1276  -0.9019   2.8260
 BBU  H41  H   HCH3  0   0.231  -0.0399  -0.0176   4.8459
 BBU  H42  H   HCH3  0   0.221  -1.1736   0.8635   3.8256
 BBU  H43  H   HCH3  0   0.221  -1.1789  -0.8985   3.8309

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
 BBU  BR1  C1   single  1.974  0.020  1.974
 BBU  C1   C2   single  1.513  0.020  1.513
 BBU  C1   H11  single  0.970  0.020  1.090
 BBU  C1   H12  single  0.970  0.020  1.090
 BBU  C2   C3   single  1.528  0.020  1.528
 BBU  C2   H21  single  0.970  0.020  1.090
 BBU  C2   H22  single  0.970  0.020  1.090
 BBU  C3   C4   single  1.522  0.020  1.522
 BBU  C3   H31  single  0.970  0.020  1.090
 BBU  C3   H32  single  0.970  0.020  1.090
 BBU  C4   H41  single  0.970  0.020  1.090
 BBU  C4   H42  single  0.970  0.020  1.090
 BBU  C4   H43  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
 BBU  H12  C1  H11  108.86  3.000
 BBU  H12  C1  C2   111.91  3.000
 BBU  H11  C1  C2   111.89  3.000
 BBU  H12  C1  BR1  106.11  3.000
 BBU  H11  C1  BR1  106.09  3.000
 BBU  C2   C1  BR1  111.66  3.000
 BBU  H22  C2  H21  107.06  3.000
 BBU  H22  C2  C3   109.49  3.000
 BBU  H21  C2  C3   109.52  3.000
 BBU  H22  C2  C1   110.09  3.000
 BBU  H21  C2  C1   110.11  3.000
 BBU  C3   C2  C1   110.50  3.000
 BBU  H32  C3  H31  106.29  3.000
 BBU  H32  C3  C4   109.75  3.000
 BBU  H31  C3  C4   109.71  3.000
 BBU  H32  C3  C2   109.49  3.000
 BBU  H31  C3  C2   109.48  3.000
 BBU  C4   C3  C2   111.96  3.000
 BBU  H43  C4  H42  107.70  3.000
 BBU  H43  C4  H41  107.75  3.000
 BBU  H42  C4  H41  107.71  3.000
 BBU  H43  C4  C3   111.12  3.000
 BBU  H42  C4  C3   111.09  3.000
 BBU  H41  C4  C3   111.30  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
 BBU  Var_01  C3   C2  C1  BR1  -179.97  30.0  3
 BBU  Var_02  C4   C3  C2  C1    179.98  30.0  3
 BBU  Var_03  H41  C4  C3  C2   -179.99  30.0  3

