# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 16:37:32 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: trihydroxy[(2S)-propane-1,2,3-triolato-kappaO~1~]borate(1-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H](O)CO[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
 2DB  2DB  trihydroxy[(2S)-propane-1,2,3-triolato-kappaO~1~]borate(1-)  ligand  20  10  .  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_2DB
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
 2DB  B    B  B     -1   0.435  50.8923  47.2380  37.1954
 2DB  O6   O  OB     0  -0.760  49.7891  47.0643  36.2444
 2DB  O4   O  OB     0  -0.741  50.6544  48.4334  38.0013
 2DB  O5   O  OB     0  -0.760  52.1415  47.4163  36.4455
 2DB  C1   C  CH2    0  -0.125  51.3005  44.8457  37.6386
 2DB  O1   O  OC2    0  -0.576  50.9583  46.0924  38.1408
 2DB  C2   C  CH1    0  -0.023  50.7016  43.7402  38.4897
 2DB  O2   O  OH1    0  -0.675  49.2942  43.8199  38.4042
 2DB  C3   C  CH2    0  -0.172  51.1976  42.3803  38.0296
 2DB  O3   O  OH1    0  -0.678  50.6111  41.3939  38.8551
 2DB  HO6  H  H      0   0.420  49.0601  46.6232  36.6867
 2DB  HO4  H  H      0   0.425  51.2971  48.4831  38.7127
 2DB  HO5  H  H      0   0.420  52.3103  46.6598  35.8788
 2DB  H11  H  HCH2   0   0.164  50.9552  44.6936  36.6028
 2DB  H12  H  HCH2   0   0.166  52.3931  44.6925  37.6205
 2DB  H2   H  HCH1   0   0.187  51.0322  43.8882  39.5312
 2DB  HO2  H  HOH1   0   0.441  48.9337  43.0319  38.8247
 2DB  H31  H  HCH2   0   0.199  50.9254  42.2327  36.9766
 2DB  H32  H  HCH2   0   0.194  52.2930  42.3536  38.0895
 2DB  HO3  H  HOH1   0   0.458  50.6972  40.5413  38.4207

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
 2DB  B   O6   single  1.467  0.020  1.467
 2DB  B   O4   single  1.461  0.020  1.461
 2DB  B   O5   single  1.468  0.020  1.468
 2DB  B   O1   single  1.487  0.020  1.487
 2DB  O6  HO6  single  0.850  0.020  0.980
 2DB  O4  HO4  single  0.850  0.020  0.980
 2DB  O5  HO5  single  0.850  0.020  0.980
 2DB  C1  O1   single  1.387  0.020  1.387
 2DB  C1  C2   single  1.518  0.020  1.518
 2DB  C1  H11  single  0.970  0.020  1.090
 2DB  C1  H12  single  0.970  0.020  1.090
 2DB  C2  O2   single  1.412  0.020  1.412
 2DB  C2  C3   single  1.519  0.020  1.519
 2DB  C2  H2   single  0.970  0.020  1.090
 2DB  O2  HO2  single  0.850  0.020  0.980
 2DB  C3  O3   single  1.414  0.020  1.414
 2DB  C3  H31  single  0.970  0.020  1.090
 2DB  C3  H32  single  0.970  0.020  1.090
 2DB  O3  HO3  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
 2DB  O1   B   O5   112.37  3.000
 2DB  O1   B   O4   106.67  3.000
 2DB  O5   B   O4   108.72  3.000
 2DB  O1   B   O6   110.76  3.000
 2DB  O5   B   O6   108.86  3.000
 2DB  O4   B   O6   109.39  3.000
 2DB  HO6  O6  B    109.07  3.000
 2DB  HO4  O4  B    110.00  3.000
 2DB  HO5  O5  B    110.82  3.000
 2DB  H12  C1  H11  106.00  3.000
 2DB  H12  C1  C2   107.38  3.000
 2DB  H11  C1  C2   107.62  3.000
 2DB  H12  C1  O1   112.03  3.000
 2DB  H11  C1  O1   112.76  3.000
 2DB  C2   C1  O1   110.74  3.000
 2DB  C1   O1  B    118.25  3.000
 2DB  H2   C2  C3   107.97  3.000
 2DB  H2   C2  O2   110.39  3.000
 2DB  C3   C2  O2   110.95  3.000
 2DB  H2   C2  C1   108.27  3.000
 2DB  C3   C2  C1   110.69  3.000
 2DB  O2   C2  C1   108.54  3.000
 2DB  HO2  O2  C2   107.48  3.000
 2DB  H32  C3  H31  107.25  3.000
 2DB  H32  C3  O3   111.43  3.000
 2DB  H31  C3  O3   111.32  3.000
 2DB  H32  C3  C2   109.34  3.000
 2DB  H31  C3  C2   109.27  3.000
 2DB  O3   C3  C2   108.20  3.000
 2DB  HO3  O3  C3   108.55  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
 2DB  Var_01  C2  C1  O1  B  -152.74  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2DB  chir_01  C2  C1  O2  C3  negativ

