# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:56:24 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: 6-bromohexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCBr
#
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
 BHL  BHL  '6-bromohexan-1-ol        '  ligand  21  8  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BHL
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
 BHL  BR1  BR  BR    0  -0.159   0.0775   0.0038  -3.1239
 BHL  C1   C   CH2   0  -0.503  -0.8331   0.0100  -1.3723
 BHL  C2   C   CH2   0  -0.414   0.1560   0.0075  -0.2278
 BHL  C3   C   CH2   0  -0.419  -0.5809   0.0020   1.1102
 BHL  C4   C   CH2   0  -0.426   0.3759   0.0005   2.2964
 BHL  C5   C   CH2   0  -0.454  -0.3485  -0.0051   3.6369
 BHL  C6   C   CH2   0  -0.138   0.6195  -0.0075   4.8034
 BHL  O7   O   OH1   0  -0.676  -0.1106  -0.0068   6.0121
 BHL  H11  H   HCH2  0   0.284  -1.4707  -0.8732  -1.3602
 BHL  H12  H   HCH2  0   0.285  -1.4620   0.8994  -1.3627
 BHL  H21  H   HCH2  0   0.237   0.8008   0.8880  -0.2881
 BHL  H22  H   HCH2  0   0.237   0.8037  -0.8704  -0.2933
 BHL  H31  H   HCH2  0   0.222  -1.2326  -0.8759   1.1675
 BHL  H32  H   HCH2  0   0.222  -1.2364   0.8766   1.1726
 BHL  H41  H   HCH2  0   0.217   1.0285   0.8779   2.2357
 BHL  H42  H   HCH2  0   0.217   1.0323  -0.8736   2.2292
 BHL  H51  H   HCH2  0   0.220  -0.9973  -0.8848   3.7000
 BHL  H52  H   HCH2  0   0.220  -0.9995   0.8726   3.7057
 BHL  H61  H   HCH2  0   0.187   1.2728   0.8725   4.7302
 BHL  H62  H   HCH2  0   0.187   1.2706  -0.8890   4.7296
 BHL  HO7  H   HOH1  0   0.452   0.5152  -0.0123   6.7415

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
 BHL  BR1  C1   single  1.974  0.020  1.974
 BHL  C1   C2   single  1.513  0.020  1.513
 BHL  C1   H11  single  0.970  0.020  1.090
 BHL  C1   H12  single  0.970  0.020  1.090
 BHL  C2   C3   single  1.528  0.020  1.528
 BHL  C2   H21  single  0.970  0.020  1.090
 BHL  C2   H22  single  0.970  0.020  1.090
 BHL  C3   C4   single  1.524  0.020  1.524
 BHL  C3   H31  single  0.970  0.020  1.090
 BHL  C3   H32  single  0.970  0.020  1.090
 BHL  C4   C5   single  1.524  0.020  1.524
 BHL  C4   H41  single  0.970  0.020  1.090
 BHL  C4   H42  single  0.970  0.020  1.090
 BHL  C5   C6   single  1.516  0.020  1.516
 BHL  C5   H51  single  0.970  0.020  1.090
 BHL  C5   H52  single  0.970  0.020  1.090
 BHL  C6   O7   single  1.412  0.020  1.412
 BHL  C6   H61  single  0.970  0.020  1.090
 BHL  C6   H62  single  0.970  0.020  1.090
 BHL  O7   HO7  single  0.850  0.020  0.980

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
 BHL  H12  C1  H11  108.90  3.000
 BHL  H12  C1  C2   111.85  3.000
 BHL  H11  C1  C2   111.90  3.000
 BHL  H12  C1  BR1  106.06  3.000
 BHL  H11  C1  BR1  106.10  3.000
 BHL  C2   C1  BR1  111.70  3.000
 BHL  H22  C2  H21  107.11  3.000
 BHL  H22  C2  C3   109.60  3.000
 BHL  H21  C2  C3   109.63  3.000
 BHL  H22  C2  C1   110.09  3.000
 BHL  H21  C2  C1   110.04  3.000
 BHL  C3   C2  C1   110.32  3.000
 BHL  H32  C3  H31  106.33  3.000
 BHL  H32  C3  C4   109.41  3.000
 BHL  H31  C3  C4   109.40  3.000
 BHL  H32  C3  C2   109.62  3.000
 BHL  H31  C3  C2   109.63  3.000
 BHL  C4   C3  C2   112.26  3.000
 BHL  H42  C4  H41  106.19  3.000
 BHL  H42  C4  C5   109.64  3.000
 BHL  H41  C4  C5   109.57  3.000
 BHL  H42  C4  C3   109.23  3.000
 BHL  H41  C4  C3   109.28  3.000
 BHL  C5   C4  C3   112.72  3.000
 BHL  H52  C5  H51  106.75  3.000
 BHL  H52  C5  C6   109.43  3.000
 BHL  H51  C5  C6   109.44  3.000
 BHL  H52  C5  C4   109.57  3.000
 BHL  H51  C5  C4   109.59  3.000
 BHL  C6   C5  C4   111.92  3.000
 BHL  H62  C6  H61  106.62  3.000
 BHL  H62  C6  O7   111.37  3.000
 BHL  H61  C6  O7   111.35  3.000
 BHL  H62  C6  C5   109.16  3.000
 BHL  H61  C6  C5   109.11  3.000
 BHL  O7   C6  C5   109.18  3.000
 BHL  HO7  O7  C6   108.24  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
 BHL  Var_01  C3  C2  C1  BR1  -179.58  30.0  3
 BHL  Var_02  C4  C3  C2  C1   -179.95  30.0  3
 BHL  Var_03  C5  C4  C3  C2    180.00  30.0  3
 BHL  Var_04  C6  C5  C4  C3    179.96  30.0  3
 BHL  Var_05  O7  C6  C5  C4    179.75  30.0  3

