# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 07:13:23 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 1-bromopentane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCBr
#
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
 5BR  5BR  '1-bromopentane           '  ligand  17  6  .  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_5BR
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
 5BR  BR1  BR  BR    0  -0.160   0.0199  -0.0532  -2.0167
 5BR  C1   C   CH2   0  -0.502  -0.8039  -0.0235  -0.2222
 5BR  C2   C   CH2   0  -0.414   0.2403  -0.0235   0.8720
 5BR  C3   C   CH2   0  -0.416  -0.4283   0.0001   2.2454
 5BR  C4   C   CH2   0  -0.420   0.5826   0.0016   3.3861
 5BR  C5   C   CH3   0  -0.661  -0.0822   0.0240   4.7554
 5BR  H11  H   HCH2  0   0.284  -1.4459  -0.9018  -0.1708
 5BR  H12  H   HCH2  0   0.284  -1.4260   0.8701  -0.1904
 5BR  H21  H   HCH2  0   0.236   0.8939   0.8461   0.7675
 5BR  H22  H   HCH2  0   0.236   0.8716  -0.9118   0.7877
 5BR  H31  H   HCH2  0   0.219  -1.0890  -0.8673   2.3468
 5BR  H32  H   HCH2  0   0.219  -1.0695   0.8842   2.3268
 5BR  H41  H   HCH2  0   0.216   1.2425   0.8681   3.2829
 5BR  H42  H   HCH2  0   0.216   1.2239  -0.8807   3.3019
 5BR  H51  H   HCH3  0   0.228   0.6550   0.0243   5.5587
 5BR  H52  H   HCH3  0   0.217  -0.7046   0.9128   4.8763
 5BR  H53  H   HCH3  0   0.217  -0.7243  -0.8476   4.8955

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
 5BR  BR1  C1   single  1.975  0.020  1.975
 5BR  C1   C2   single  1.513  0.020  1.513
 5BR  C1   H11  single  0.970  0.020  1.090
 5BR  C1   H12  single  0.970  0.020  1.090
 5BR  C2   C3   single  1.528  0.020  1.528
 5BR  C2   H21  single  0.970  0.020  1.090
 5BR  C2   H22  single  0.970  0.020  1.090
 5BR  C3   C4   single  1.524  0.020  1.524
 5BR  C3   H31  single  0.970  0.020  1.090
 5BR  C3   H32  single  0.970  0.020  1.090
 5BR  C4   C5   single  1.522  0.020  1.522
 5BR  C4   H41  single  0.970  0.020  1.090
 5BR  C4   H42  single  0.970  0.020  1.090
 5BR  C5   H51  single  0.970  0.020  1.090
 5BR  C5   H52  single  0.970  0.020  1.090
 5BR  C5   H53  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
 5BR  H12  C1  H11  108.88  3.000
 5BR  H12  C1  C2   111.91  3.000
 5BR  H11  C1  C2   111.89  3.000
 5BR  H12  C1  BR1  106.09  3.000
 5BR  H11  C1  BR1  106.06  3.000
 5BR  C2   C1  BR1  111.68  3.000
 5BR  H22  C2  H21  107.09  3.000
 5BR  H22  C2  C3   109.55  3.000
 5BR  H21  C2  C3   109.60  3.000
 5BR  H22  C2  C1   110.05  3.000
 5BR  H21  C2  C1   110.11  3.000
 5BR  C3   C2  C1   110.38  3.000
 5BR  H32  C3  H31  106.22  3.000
 5BR  H32  C3  C4   109.38  3.000
 5BR  H31  C3  C4   109.37  3.000
 5BR  H32  C3  C2   109.60  3.000
 5BR  H31  C3  C2   109.57  3.000
 5BR  C4   C3  C2   112.49  3.000
 5BR  H42  C4  H41  106.14  3.000
 5BR  H42  C4  C5   109.70  3.000
 5BR  H41  C4  C5   109.67  3.000
 5BR  H42  C4  C3   109.30  3.000
 5BR  H41  C4  C3   109.28  3.000
 5BR  C5   C4  C3   112.55  3.000
 5BR  H53  C5  H52  107.49  3.000
 5BR  H53  C5  H51  107.66  3.000
 5BR  H52  C5  H51  107.67  3.000
 5BR  H53  C5  C4   111.14  3.000
 5BR  H52  C5  C4   111.13  3.000
 5BR  H51  C5  C4   111.56  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
 5BR  Var_01  C3   C2  C1  BR1   179.99  30.0  3
 5BR  Var_02  C4   C3  C2  C1   -179.98  30.0  3
 5BR  Var_03  C5   C4  C3  C2   -179.95  30.0  3
 5BR  Var_04  H51  C5  C4  C3    179.98  30.0  3

