# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:44:16 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-]1(O)OCc2ccccc12
#
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
 6M4  6M4  1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6M4
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
 6M4  C5  C  CR16   0  -0.300   1.9749  -1.1926  -0.0542
 6M4  C4  C  CR16   0  -0.285   2.8852  -0.1418  -0.0157
 6M4  C3  C  CR16   0  -0.250   2.4311   1.1729   0.0451
 6M4  C2  C  CR16   0  -0.380   1.0647   1.4418   0.0684
 6M4  C1  C  CR56   0  -0.053   0.1389   0.4039   0.0282
 6M4  C6  C  CR56   0  -0.090   0.6170  -0.9019  -0.0316
 6M4  C7  C  CH2    0  -0.149  -0.5292  -1.8788  -0.0634
 6M4  O1  O  O      0  -0.584  -1.7077  -1.1355  -0.1141
 6M4  B1  B  B     -1   0.413  -1.4782   0.3431   0.0539
 6M4  O3  O  OB     0  -0.735  -2.0536   1.0789  -1.0741
 6M4  O2  O  OB     0  -0.736  -1.9739   0.8041   1.3576
 6M4  H1  H  HCR6   0   0.229   2.3290  -2.2174  -0.1040
 6M4  H2  H  HCR6   0   0.238   3.9492  -0.3448  -0.0348
 6M4  H3  H  HCR6   0   0.234   3.1482   1.9847   0.0743
 6M4  H4  H  HCR6   0   0.223   0.7327   2.4744   0.1172
 6M4  H5  H  HCH2   0   0.188  -0.4416  -2.5543  -0.9285
 6M4  H6  H  HCH2   0   0.183  -0.4905  -2.5342   0.8228
 6M4  H7  H  H      0   0.428  -3.0079   0.9660  -1.1101
 6M4  H8  H  H      0   0.426  -2.9159   0.6318   1.4490

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
 6M4  C7  O1  single    1.394  0.020  1.394
 6M4  C7  C6  single    1.506  0.020  1.506
 6M4  C5  C6  aromatic  1.389  0.020  1.389
 6M4  C5  C4  aromatic  1.391  0.020  1.391
 6M4  O1  B1  single    1.506  0.020  1.506
 6M4  C6  C1  aromatic  1.392  0.020  1.392
 6M4  C4  C3  aromatic  1.392  0.020  1.392
 6M4  B1  C1  single    1.618  0.020  1.618
 6M4  B1  O3  single    1.465  0.020  1.465
 6M4  B1  O2  single    1.469  0.020  1.469
 6M4  C1  C2  aromatic  1.391  0.020  1.391
 6M4  C3  C2  aromatic  1.393  0.020  1.393
 6M4  C5  H1  single    0.930  0.020  1.080
 6M4  C4  H2  single    0.930  0.020  1.080
 6M4  C3  H3  single    0.930  0.020  1.080
 6M4  C2  H4  single    0.930  0.020  1.080
 6M4  C7  H5  single    0.970  0.020  1.090
 6M4  C7  H6  single    0.970  0.020  1.090
 6M4  O3  H7  single    0.850  0.020  0.980
 6M4  O2  H8  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
 6M4  H1  C5  C6  121.16  3.000
 6M4  H1  C5  C4  120.07  3.000
 6M4  C6  C5  C4  118.77  3.000
 6M4  H2  C4  C3  119.87  3.000
 6M4  H2  C4  C5  120.05  3.000
 6M4  C3  C4  C5  120.08  3.000
 6M4  H3  C3  C2  120.28  3.000
 6M4  H3  C3  C4  119.52  3.000
 6M4  C2  C3  C4  120.20  3.000
 6M4  H4  C2  C1  120.48  3.000
 6M4  H4  C2  C3  118.97  3.000
 6M4  C1  C2  C3  120.55  3.000
 6M4  B1  C1  C6  107.98  3.000
 6M4  B1  C1  C2  133.82  3.000
 6M4  C6  C1  C2  118.19  3.000
 6M4  C7  C6  C1  110.36  3.000
 6M4  C1  C6  C5  122.20  3.000
 6M4  C7  C6  C5  127.44  3.000
 6M4  H6  C7  H5  105.31  3.000
 6M4  H6  C7  O1  112.07  3.000
 6M4  H5  C7  O1  111.45  3.000
 6M4  H6  C7  C6  109.98  3.000
 6M4  H5  C7  C6  110.72  3.000
 6M4  O1  C7  C6  107.35  3.000
 6M4  B1  O1  C7  112.99  3.000
 6M4  O2  B1  O3  113.16  3.000
 6M4  O2  B1  O1  110.84  3.000
 6M4  O3  B1  O1  110.34  3.000
 6M4  O2  B1  C1  109.84  3.000
 6M4  O3  B1  C1  111.19  3.000
 6M4  O1  B1  C1  100.80  3.000
 6M4  H7  O3  B1  111.08  3.000
 6M4  H8  O2  B1  111.01  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
 6M4  CONST_01  C2  C1  C6  C5     0.00   0.0  0
 6M4  CONST_02  C2  C3  C4  C5     0.00   0.0  0
 6M4  CONST_03  C1  C6  C5  C4     0.00   0.0  0
 6M4  CONST_04  C1  C2  C3  C4     0.00   0.0  0
 6M4  CONST_05  C6  C5  C4  C3     0.00   0.0  0
 6M4  CONST_06  C6  C1  C2  C3     0.00   0.0  0
 6M4  CONST_07  H3  C3  C4  C5   180.00   0.0  0
 6M4  CONST_08  H4  C2  C3  C4   180.00   0.0  0
 6M4  CONST_09  H1  C5  C4  C3   180.00   0.0  0
 6M4  CONST_10  H2  C4  C3  C2   180.00   0.0  0
 6M4  Var_01    O1  C7  C6  C5  -176.09  30.0  1
 6M4  Var_02    O1  B1  C1  C2   176.47  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 6M4  plan-1  C5  0.020
 6M4  plan-1  C4  0.020
 6M4  plan-1  C3  0.020
 6M4  plan-1  C2  0.020
 6M4  plan-1  C1  0.020
 6M4  plan-1  C6  0.020
 6M4  plan-1  C7  0.020
 6M4  plan-1  B1  0.020
 6M4  plan-1  H1  0.020
 6M4  plan-1  H2  0.020
 6M4  plan-1  H3  0.020
 6M4  plan-1  H4  0.020

