# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 20:29:38 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: hexyl(trihydroxy)borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC[B-](O)(O)O
#
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
 3QJ  3QJ  hexyl(trihydroxy)borate(1-)  ligand  26  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3QJ
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
 3QJ  B1   B  B     -1   0.444  -2.5890  -0.0166  -0.0219
 3QJ  O3   O  OB     0  -0.751  -2.7552  -0.8551  -1.2298
 3QJ  O2   O  OB     0  -0.751  -2.7159  -0.9843   1.0895
 3QJ  C13  C  CH2    0  -0.667  -1.1476   0.7757  -0.0038
 3QJ  C12  C  CH2    0  -0.401   0.0848  -0.1246  -0.0118
 3QJ  C11  C  CH2    0  -0.398   1.4114   0.6284  -0.0293
 3QJ  C10  C  CH2    0  -0.404   2.6386  -0.2753  -0.0128
 3QJ  C9   C  CH2    0  -0.418   3.9566   0.4900  -0.0404
 3QJ  C8   C  CH3    0  -0.662   5.1743  -0.4237  -0.0113
 3QJ  H1   H  H      0   0.416  -2.4675  -0.3489  -1.9919
 3QJ  H2   H  H      0   0.416  -2.3835  -0.5750   1.8907
 3QJ  H3   H  HCH2   0   0.152  -1.0715   1.4592  -0.8644
 3QJ  H4   H  HCH2   0   0.152  -1.0754   1.4362   0.8747
 3QJ  H5   H  HCH2   0   0.177   0.0621  -0.7834   0.8649
 3QJ  H6   H  HCH2   0   0.178   0.0440  -0.7929  -0.8804
 3QJ  H7   H  HCH2   0   0.192   1.4492   1.2721  -0.9166
 3QJ  H8   H  HCH2   0   0.191   1.4524   1.3068   0.8317
 3QJ  H9   H  HCH2   0   0.199   2.6092  -0.9115   0.8797
 3QJ  H10  H  HCH2   0   0.200   2.5988  -0.9580  -0.8695
 3QJ  H11  H  HCH2   0   0.207   3.9905   1.1190  -0.9359
 3QJ  H12  H  HCH2   0   0.207   3.9935   1.1768   0.8114
 3QJ  H13  H  HCH3   0   0.214   5.1815  -1.0382   0.8913
 3QJ  H14  H  HCH3   0   0.215   5.1796  -1.0998  -0.8684
 3QJ  H15  H  HCH3   0   0.224   6.1062   0.1427  -0.0314
 3QJ  O1   O  OB     0  -0.752  -3.6378   1.0381   0.0518
 3QJ  H16  H  H      0   0.419  -4.5014   0.6150   0.0366

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
 3QJ  O3   B1   single  1.480  0.020  1.480
 3QJ  B1   O2   single  1.479  0.020  1.479
 3QJ  B1   C13  single  1.645  0.020  1.645
 3QJ  C13  C12  single  1.526  0.020  1.526
 3QJ  C12  C11  single  1.526  0.020  1.526
 3QJ  C11  C10  single  1.524  0.020  1.524
 3QJ  C10  C9   single  1.524  0.020  1.524
 3QJ  C9   C8   single  1.523  0.020  1.523
 3QJ  O3   H1   single  0.850  0.020  0.980
 3QJ  O2   H2   single  0.850  0.020  0.980
 3QJ  C13  H3   single  0.970  0.020  1.090
 3QJ  C13  H4   single  0.970  0.020  1.090
 3QJ  C12  H5   single  0.970  0.020  1.090
 3QJ  C12  H6   single  0.970  0.020  1.090
 3QJ  C11  H7   single  0.970  0.020  1.090
 3QJ  C11  H8   single  0.970  0.020  1.090
 3QJ  C10  H9   single  0.970  0.020  1.090
 3QJ  C10  H10  single  0.970  0.020  1.090
 3QJ  C9   H11  single  0.970  0.020  1.090
 3QJ  C9   H12  single  0.970  0.020  1.090
 3QJ  C8   H13  single  0.970  0.020  1.090
 3QJ  C8   H14  single  0.970  0.020  1.090
 3QJ  C8   H15  single  0.970  0.020  1.090
 3QJ  B1   O1   single  1.489  0.020  1.489
 3QJ  O1   H16  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
 3QJ  O1   B1   C13  105.99  3.000
 3QJ  O1   B1   O2   111.45  3.000
 3QJ  C13  B1   O2   112.46  3.000
 3QJ  O1   B1   O3   111.27  3.000
 3QJ  C13  B1   O3   112.35  3.000
 3QJ  O2   B1   O3   103.48  3.000
 3QJ  H1   O3   B1   108.42  3.000
 3QJ  H2   O2   B1   108.59  3.000
 3QJ  H4   C13  H3   104.27  3.000
 3QJ  H4   C13  C12  107.76  3.000
 3QJ  H3   C13  C12  107.83  3.000
 3QJ  H4   C13  B1   110.80  3.000
 3QJ  H3   C13  B1   110.53  3.000
 3QJ  C12  C13  B1   115.05  3.000
 3QJ  H6   C12  H5   105.44  3.000
 3QJ  H6   C12  C11  108.91  3.000
 3QJ  H5   C12  C11  108.88  3.000
 3QJ  H6   C12  C13  109.48  3.000
 3QJ  H5   C12  C13  109.48  3.000
 3QJ  C11  C12  C13  114.27  3.000
 3QJ  H8   C11  H7   105.70  3.000
 3QJ  H8   C11  C10  109.15  3.000
 3QJ  H7   C11  C10  109.21  3.000
 3QJ  H8   C11  C12  109.19  3.000
 3QJ  H7   C11  C12  109.20  3.000
 3QJ  C10  C11  C12  114.04  3.000
 3QJ  H10  C10  H9   105.89  3.000
 3QJ  H10  C10  C9   109.26  3.000
 3QJ  H9   C10  C9   109.22  3.000
 3QJ  H10  C10  C11  109.37  3.000
 3QJ  H9   C10  C11  109.35  3.000
 3QJ  C9   C10  C11  113.48  3.000
 3QJ  H12  C9   H11  105.96  3.000
 3QJ  H12  C9   C8   109.55  3.000
 3QJ  H11  C9   C8   109.61  3.000
 3QJ  H12  C9   C10  109.27  3.000
 3QJ  H11  C9   C10  109.27  3.000
 3QJ  C8   C9   C10  112.95  3.000
 3QJ  H15  C8   H14  107.64  3.000
 3QJ  H15  C8   H13  107.57  3.000
 3QJ  H14  C8   H13  107.48  3.000
 3QJ  H15  C8   C9   111.79  3.000
 3QJ  H14  C8   C9   111.13  3.000
 3QJ  H13  C8   C9   111.03  3.000
 3QJ  H16  O1   B1   108.66  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
 3QJ  Var_01  C11  C12  C13  B1   178.58  30.0  3
 3QJ  Var_02  C12  C13  B1   O3   -60.79  30.0  3
 3QJ  Var_03  C10  C11  C12  C13  179.00  30.0  3
 3QJ  Var_04  C9   C10  C11  C12  179.60  30.0  3
 3QJ  Var_05  C8   C9   C10  C11  179.50  30.0  3
 3QJ  Var_06  H13  C8   C9   C10  -59.86  30.0  3

