# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 19:59:08 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: ethylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCB(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
 3QD  3QD  'ethylboronic acid        '  ligand  12  5  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3QD
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
 3QD  C12  C  CH3   0  -0.665   2.1079  -0.0162  -0.0025
 3QD  C13  C  CH2   0  -0.670   0.8289   0.8160  -0.0408
 3QD  B1   B  B     0   0.534  -0.5271   0.0043  -0.0478
 3QD  O2   O  OH1   0  -0.630  -0.4868  -1.3508  -0.2020
 3QD  H1   H  HCH3  0   0.216   2.1546  -0.6391   0.8920
 3QD  H2   H  HCH3  0   0.216   2.1825  -0.6817  -0.8633
 3QD  H3   H  HCH3  0   0.219   2.9980   0.6151  -0.0027
 3QD  H4   H  HCH2  0   0.229   0.8161   1.5132   0.8039
 3QD  H5   H  HCH2  0   0.232   0.8391   1.4636  -0.9261
 3QD  H7   H  HOH1  0   0.477  -1.3400  -1.7962  -0.2094
 3QD  O1   O  OH1   0  -0.635  -1.6866   0.7167   0.0941
 3QD  H6   H  HOH1  0   0.476  -2.4990   0.2013   0.0706

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
 3QD  C12  C13  single  1.526  0.020  1.526
 3QD  C13  B1   single  1.580  0.020  1.580
 3QD  B1   O2   single  1.364  0.020  1.364
 3QD  C12  H1   single  0.970  0.020  1.090
 3QD  C12  H2   single  0.970  0.020  1.090
 3QD  C12  H3   single  0.970  0.020  1.090
 3QD  C13  H4   single  0.970  0.020  1.090
 3QD  C13  H5   single  0.970  0.020  1.090
 3QD  O2   H7   single  0.850  0.020  0.980
 3QD  B1   O1   single  1.368  0.020  1.368
 3QD  O1   H6   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
 3QD  H3  C12  H2   107.28  3.000
 3QD  H3  C12  H1   107.19  3.000
 3QD  H2  C12  H1   107.20  3.000
 3QD  H3  C12  C13  111.59  3.000
 3QD  H2  C12  C13  111.73  3.000
 3QD  H1  C12  C13  111.58  3.000
 3QD  H5  C13  H4   104.28  3.000
 3QD  H5  C13  B1   107.92  3.000
 3QD  H4  C13  B1   108.68  3.000
 3QD  H5  C13  C12  109.54  3.000
 3QD  H4  C13  C12  109.72  3.000
 3QD  B1  C13  C12  116.05  3.000
 3QD  O1  B1   O2   123.63  3.000
 3QD  O1  B1   C13  117.34  3.000
 3QD  O2  B1   C13  119.03  3.000
 3QD  H7  O2   B1   115.74  3.000
 3QD  H6  O1   B1   115.72  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
 3QD  Var_01  O2  B1   C13  C12   -8.76  30.0  3
 3QD  Var_02  H1  C12  C13  B1   -60.27  30.0  3

