# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 20:58:35 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: trihydroxy(octyl)borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[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
 3QK  3QK  trihydroxy(octyl)borate(1-)  ligand  32  12  .  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_3QK
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
 3QK  C6   C  CH3    0  -0.662   6.5671  -0.4632  -0.0029
 3QK  C7   C  CH2    0  -0.419   5.3294   0.4235  -0.0254
 3QK  C8   C  CH2    0  -0.406   4.0309  -0.3745  -0.0141
 3QK  C9   C  CH2    0  -0.410   2.7845   0.5016  -0.0325
 3QK  C10  C  CH2    0  -0.410   1.4830  -0.2913  -0.0176
 3QK  C11  C  CH2    0  -0.397   0.2418   0.5930  -0.0296
 3QK  C12  C  CH2    0  -0.427  -1.0763  -0.1749  -0.0110
 3QK  C13  C  CH2    0  -0.639  -2.3156   0.7182  -0.0217
 3QK  B1   B  B     -1   0.428  -3.7703  -0.0495   0.0039
 3QK  O2   O  OB     0  -0.751  -3.8251  -0.8214   1.2720
 3QK  O3   O  OB     0  -0.748  -4.8885   0.9167  -0.0937
 3QK  H1   H  HCH3   0   0.225   7.4859   0.1246  -0.0100
 3QK  H2   H  HCH3   0   0.215   6.5836  -1.0906   0.8904
 3QK  H3   H  HCH3   0   0.215   6.5917  -1.1254  -0.8705
 3QK  H4   H  HCH2   0   0.209   5.3457   1.0989   0.8357
 3QK  H5   H  HCH2   0   0.209   5.3522   1.0644  -0.9126
 3QK  H6   H  HCH2   0   0.205   4.0138  -1.0507  -0.8766
 3QK  H7   H  HCH2   0   0.204   4.0095  -1.0175   0.8730
 3QK  H8   H  HCH2   0   0.204   2.8060   1.1779   0.8298
 3QK  H9   H  HCH2   0   0.204   2.8065   1.1448  -0.9196
 3QK  H10  H  HCH2   0   0.201   1.4581  -0.9655  -0.8815
 3QK  H11  H  HCH2   0   0.201   1.4610  -0.9364   0.8685
 3QK  H12  H  HCH2   0   0.193   0.2738   1.2692   0.8333
 3QK  H13  H  HCH2   0   0.193   0.2685   1.2395  -0.9152
 3QK  H14  H  HCH2   0   0.174  -1.0919  -0.8509  -0.8771
 3QK  H15  H  HCH2   0   0.189  -1.0958  -0.8269   0.8696
 3QK  H16  H  HCH2   0   0.150  -2.2334   1.4121   0.8300
 3QK  H17  H  HCH2   0   0.151  -2.2560   1.3649  -0.9103
 3QK  H18  H  H      0   0.417  -4.6686  -1.2812   1.3166
 3QK  H19  H  H      0   0.417  -4.7298   1.6230   0.5361
 3QK  O1   O  OB     0  -0.753  -3.9734  -0.9205  -1.1748
 3QK  H20  H  H      0   0.416  -3.2098  -1.4932  -1.2715

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
 3QK  O3   B1   single  1.481  0.020  1.481
 3QK  B1   O2   single  1.486  0.020  1.486
 3QK  B1   C13  single  1.645  0.020  1.645
 3QK  C13  C12  single  1.528  0.020  1.528
 3QK  C12  C11  single  1.526  0.020  1.526
 3QK  C11  C10  single  1.524  0.020  1.524
 3QK  C10  C9   single  1.524  0.020  1.524
 3QK  C9   C8   single  1.524  0.020  1.524
 3QK  C8   C7   single  1.524  0.020  1.524
 3QK  C6   C7   single  1.523  0.020  1.523
 3QK  C6   H1   single  0.970  0.020  1.090
 3QK  C6   H2   single  0.970  0.020  1.090
 3QK  C6   H3   single  0.970  0.020  1.090
 3QK  C7   H4   single  0.970  0.020  1.090
 3QK  C7   H5   single  0.970  0.020  1.090
 3QK  C8   H6   single  0.970  0.020  1.090
 3QK  C8   H7   single  0.970  0.020  1.090
 3QK  C9   H8   single  0.970  0.020  1.090
 3QK  C9   H9   single  0.970  0.020  1.090
 3QK  C10  H10  single  0.970  0.020  1.090
 3QK  C10  H11  single  0.970  0.020  1.090
 3QK  C11  H12  single  0.970  0.020  1.090
 3QK  C11  H13  single  0.970  0.020  1.090
 3QK  C12  H14  single  0.970  0.020  1.090
 3QK  C12  H15  single  0.970  0.020  1.090
 3QK  C13  H16  single  0.970  0.020  1.090
 3QK  C13  H17  single  0.970  0.020  1.090
 3QK  O2   H18  single  0.850  0.020  0.980
 3QK  O3   H19  single  0.850  0.020  0.980
 3QK  B1   O1   single  1.480  0.020  1.480
 3QK  O1   H20  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
 3QK  H3   C6   H2   107.54  3.000
 3QK  H3   C6   H1   107.62  3.000
 3QK  H2   C6   H1   107.59  3.000
 3QK  H3   C6   C7   111.09  3.000
 3QK  H2   C6   C7   111.04  3.000
 3QK  H1   C6   C7   111.77  3.000
 3QK  H5   C7   H4   106.02  3.000
 3QK  H5   C7   C8   109.29  3.000
 3QK  H4   C7   C8   109.26  3.000
 3QK  H5   C7   C6   109.63  3.000
 3QK  H4   C7   C6   109.61  3.000
 3QK  C8   C7   C6   112.80  3.000
 3QK  H7   C8   H6   105.95  3.000
 3QK  H7   C8   C9   109.34  3.000
 3QK  H6   C8   C9   109.42  3.000
 3QK  H7   C8   C7   109.26  3.000
 3QK  H6   C8   C7   109.29  3.000
 3QK  C9   C8   C7   113.32  3.000
 3QK  H9   C9   H8   105.92  3.000
 3QK  H9   C9   C10  109.29  3.000
 3QK  H8   C9   C10  109.27  3.000
 3QK  H9   C9   C8   109.32  3.000
 3QK  H8   C9   C8   109.22  3.000
 3QK  C10  C9   C8   113.53  3.000
 3QK  H11  C10  H10  105.94  3.000
 3QK  H11  C10  C11  109.36  3.000
 3QK  H10  C10  C11  109.40  3.000
 3QK  H11  C10  C9   109.35  3.000
 3QK  H10  C10  C9   109.37  3.000
 3QK  C11  C10  C9   113.17  3.000
 3QK  H13  C11  H12  105.74  3.000
 3QK  H13  C11  C12  109.12  3.000
 3QK  H12  C11  C12  109.02  3.000
 3QK  H13  C11  C10  109.18  3.000
 3QK  H12  C11  C10  109.13  3.000
 3QK  C12  C11  C10  114.30  3.000
 3QK  H15  C12  H14  105.50  3.000
 3QK  H15  C12  C13  109.81  3.000
 3QK  H14  C12  C13  110.04  3.000
 3QK  H15  C12  C11  108.94  3.000
 3QK  H14  C12  C11  108.20  3.000
 3QK  C13  C12  C11  113.99  3.000
 3QK  H17  C13  H16  104.48  3.000
 3QK  H17  C13  B1   109.55  3.000
 3QK  H16  C13  B1   110.36  3.000
 3QK  H17  C13  C12  107.77  3.000
 3QK  H16  C13  C12  107.60  3.000
 3QK  B1   C13  C12  116.39  3.000
 3QK  O1   B1   O3   103.17  3.000
 3QK  O1   B1   O2   111.66  3.000
 3QK  O3   B1   O2   111.55  3.000
 3QK  O1   B1   C13  112.57  3.000
 3QK  O2   B1   C13  106.76  3.000
 3QK  O3   B1   C13  111.24  3.000
 3QK  H18  O2   B1   108.68  3.000
 3QK  H19  O3   B1   108.19  3.000
 3QK  H20  O1   B1   108.81  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
 3QK  Var_01  C9   C8   C7   C6    179.84  30.0  1
 3QK  Var_02  C10  C9   C8   C7   -179.85  30.0  1
 3QK  Var_03  C11  C10  C9   C8    179.74  30.0  1
 3QK  Var_04  C12  C11  C10  C9   -179.84  30.0  1
 3QK  Var_05  C13  C12  C11  C10   179.93  30.0  1
 3QK  Var_06  B1   C13  C12  C11  -179.75  30.0  1
 3QK  Var_07  O3   B1   C13  C12  -176.49  30.0  2
 3QK  Var_08  H1   C6   C7   C8   -179.92  30.0  3

