# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:42:45 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: phenylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccccc1
#
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
 PBC  PBC  'phenylboronic acid       '  ligand  16  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBC
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
 PBC  B    B  B     0   0.507  -0.0132   0.0251   1.7161
 PBC  O1   O  OH1   0  -0.636   1.1855  -0.0090   2.3606
 PBC  O2   O  OH1   0  -0.636  -1.2240   0.0683   2.3371
 PBC  CG1  C  CR16  0  -0.234   1.2237   0.0218  -1.9533
 PBC  CD1  C  CR16  0  -0.272   0.0293  -0.0072  -2.6618
 PBC  CG2  C  CR16  0  -0.234  -1.1787  -0.0261  -1.9762
 PBC  CB2  C  CR16  0  -0.319  -1.1878  -0.0143  -0.5880
 PBC  CA   C  CR6   0  -0.085   0.0019   0.0136   0.1463
 PBC  CB1  C  CR16  0  -0.319   1.2056   0.0309  -0.5651
 PBC  HO1  H  HOH1  0   0.483   1.1444   0.0063   3.3216
 PBC  HO2  H  HOH1  0   0.483  -1.2012   0.0677   3.2990
 PBC  HD1  H  HCR6  0   0.257   0.0399  -0.0153  -3.7444
 PBC  HG2  H  HCR6  0   0.253  -2.1117  -0.0502  -2.5245
 PBC  HB2  H  HCR6  0   0.250  -2.1402  -0.0289  -0.0722
 PBC  HB1  H  HCR6  0   0.250   2.1477   0.0536  -0.0309
 PBC  HG1  H  HCR6  0   0.253   2.1676   0.0377  -2.4832

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
 PBC  B    O1   single    1.361  0.020  1.361
 PBC  B    O2   single    1.361  0.020  1.361
 PBC  B    CA   single    1.570  0.020  1.570
 PBC  O1   HO1  single    0.850  0.020  0.980
 PBC  O2   HO2  single    0.850  0.020  0.980
 PBC  CG1  CD1  aromatic  1.389  0.020  1.389
 PBC  CG1  CB1  aromatic  1.388  0.020  1.388
 PBC  CG1  HG1  single    0.930  0.020  1.080
 PBC  CD1  CG2  aromatic  1.389  0.020  1.389
 PBC  CD1  HD1  single    0.930  0.020  1.080
 PBC  CG2  CB2  aromatic  1.388  0.020  1.388
 PBC  CG2  HG2  single    0.930  0.020  1.080
 PBC  CB2  CA   aromatic  1.398  0.020  1.398
 PBC  CB2  HB2  single    0.930  0.020  1.080
 PBC  CA   CB1  aromatic  1.398  0.020  1.398
 PBC  CB1  HB1  single    0.930  0.020  1.080

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
 PBC  CA   B    O2   117.71  3.000
 PBC  CA   B    O1   117.69  3.000
 PBC  O2   B    O1   124.60  3.000
 PBC  HO1  O1   B    115.78  3.000
 PBC  HO2  O2   B    115.79  3.000
 PBC  HG1  CG1  CB1  120.05  3.000
 PBC  HG1  CG1  CD1  120.02  3.000
 PBC  CB1  CG1  CD1  119.93  3.000
 PBC  HD1  CD1  CG2  120.12  3.000
 PBC  HD1  CD1  CG1  120.12  3.000
 PBC  CG2  CD1  CG1  119.76  3.000
 PBC  HG2  CG2  CB2  120.06  3.000
 PBC  HG2  CG2  CD1  120.00  3.000
 PBC  CB2  CG2  CD1  119.94  3.000
 PBC  HB2  CB2  CA   119.89  3.000
 PBC  HB2  CB2  CG2  118.80  3.000
 PBC  CA   CB2  CG2  121.31  3.000
 PBC  CB1  CA   CB2  117.74  3.000
 PBC  CB1  CA   B    121.13  3.000
 PBC  CB2  CA   B    121.13  3.000
 PBC  HB1  CB1  CA   119.87  3.000
 PBC  HB1  CB1  CG1  118.81  3.000
 PBC  CA   CB1  CG1  121.32  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
 PBC  CONST_01  CB2  CG2  CD1  CG1    0.00   0.0  0
 PBC  CONST_02  CB2  CA   CB1  CG1    0.00   0.0  0
 PBC  CONST_03  CA   CB1  CG1  CD1    0.00   0.0  0
 PBC  CONST_04  CA   CB2  CG2  CD1    0.00   0.0  0
 PBC  CONST_05  CB1  CG1  CD1  CG2    0.00   0.0  0
 PBC  CONST_06  CB1  CA   CB2  CG2    0.00   0.0  0
 PBC  CONST_07  CG2  CB2  CA   B    180.00   0.0  0
 PBC  CONST_08  CG1  CB1  CA   B    180.00   0.0  0
 PBC  CONST_09  HG2  CG2  CD1  CG1  180.00   0.0  0
 PBC  CONST_10  HB1  CB1  CG1  CD1  180.00   0.0  0
 PBC  CONST_11  HB2  CB2  CG2  CD1  180.00   0.0  0
 PBC  CONST_12  HG1  CG1  CD1  CG2  180.00   0.0  0
 PBC  CONST_13  HD1  CD1  CG2  CB2  180.00   0.0  0
 PBC  Var_01    CB2  CA   B    O1   177.08  30.0  2

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
 PBC  plan-1  B    0.020
 PBC  plan-1  CG1  0.020
 PBC  plan-1  CD1  0.020
 PBC  plan-1  CG2  0.020
 PBC  plan-1  CB2  0.020
 PBC  plan-1  CA   0.020
 PBC  plan-1  CB1  0.020
 PBC  plan-1  HD1  0.020
 PBC  plan-1  HG2  0.020
 PBC  plan-1  HB2  0.020
 PBC  plan-1  HB1  0.020
 PBC  plan-1  HG1  0.020

