# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:34:23 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 1,3,2-dioxaborolan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1OCCO1
#
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
 SBE  SBE  '1,3,2-dioxaborolan-2-ol  '  ligand  11  6  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SBE
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
 SBE  BD    B  B     0   0.573  -0.0015   0.0269   0.7064
 SBE  OE1   O  O2    0  -0.481  -1.1082   0.0936  -0.0937
 SBE  OE2   O  O2    0  -0.489   1.1681  -0.1257   0.0122
 SBE  OE3   O  OH1   0  -0.624  -0.1146   0.1118   2.0497
 SBE  CZ1   C  CH2   0  -0.212  -0.6620   0.0842  -1.4465
 SBE  CZ2   C  CH2   0  -0.209   0.8328  -0.2744  -1.3652
 SBE  HE3   H  HOH1  0   0.491   0.7190   0.0206   2.5208
 SBE  HZ12  H  HCH2  0   0.241  -1.2300  -0.6461  -2.0235
 SBE  HZ13  H  HCH2  0   0.234  -0.8233   1.0691  -1.8906
 SBE  HZ22  H  HCH2  0   0.234   1.0231  -1.3038  -1.6763
 SBE  HZ23  H  HCH2  0   0.242   1.4510   0.3851  -1.9747

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
 SBE  BD   OE1   single  1.367  0.020  1.367
 SBE  BD   OE2   single  1.369  0.020  1.369
 SBE  BD   OE3   single  1.351  0.020  1.351
 SBE  OE1  CZ1   single  1.424  0.020  1.424
 SBE  OE2  CZ2   single  1.425  0.020  1.425
 SBE  OE3  HE3   single  0.850  0.020  0.980
 SBE  CZ1  CZ2   single  1.539  0.020  1.539
 SBE  CZ1  HZ12  single  0.970  0.020  1.090
 SBE  CZ1  HZ13  single  0.970  0.020  1.090
 SBE  CZ2  HZ22  single  0.970  0.020  1.090
 SBE  CZ2  HZ23  single  0.970  0.020  1.090

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
 SBE  OE3   BD   OE2   125.66  3.000
 SBE  OE3   BD   OE1   120.74  3.000
 SBE  OE2   BD   OE1   113.60  3.000
 SBE  CZ1   OE1  BD    107.57  3.000
 SBE  CZ2   OE2  BD    107.50  3.000
 SBE  HE3   OE3  BD    114.11  3.000
 SBE  HZ13  CZ1  HZ12  108.17  3.000
 SBE  HZ13  CZ1  CZ2   112.02  3.000
 SBE  HZ12  CZ1  CZ2   112.19  3.000
 SBE  HZ13  CZ1  OE1   109.51  3.000
 SBE  HZ12  CZ1  OE1   110.11  3.000
 SBE  CZ2   CZ1  OE1   104.81  3.000
 SBE  HZ23  CZ2  HZ22  108.19  3.000
 SBE  HZ23  CZ2  CZ1   112.34  3.000
 SBE  HZ22  CZ2  CZ1   111.95  3.000
 SBE  HZ23  CZ2  OE2   110.11  3.000
 SBE  HZ22  CZ2  OE2   109.43  3.000
 SBE  CZ1   CZ2  OE2   104.78  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
 SBE  Var_01  CZ2  CZ1  OE1  BD    10.79  30.0  1
 SBE  Var_02  CZ1  CZ2  OE2  BD    10.81  30.0  1
 SBE  Var_03  OE2  CZ2  CZ1  OE1  -13.26  30.0  1

