# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:47:47 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-(dihydroxyboranyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccc(cc1)C(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
 4CB  4CB  '4-(dihydroxyboranyl)benzoic acid'  ligand  18  12  .  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_4CB
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
 4CB  B     B  B      0   0.502   0.0236  -0.0233   2.9524
 4CB  OB1   O  OH1    0  -0.637   1.2334  -0.0675   3.5768
 4CB  OB2   O  OH1    0  -0.637  -1.1750   0.0223   3.5979
 4CB  CP1   C  CR6    0  -0.092   0.0109  -0.0226   1.3839
 4CB  CP2   C  CR16   0  -0.310  -1.1885  -0.0382   0.6655
 4CB  CP3   C  CR16   0  -0.266  -1.2002  -0.0396  -0.7215
 4CB  CP4   C  CR6    0  -0.119  -0.0105  -0.0228  -1.4456
 4CB  CX    C  C      0   0.396  -0.0222  -0.0235  -2.9703
 4CB  OX1   O  OC    -1  -0.593   1.0872  -0.0015  -3.5366
 4CB  OX2   O  O      0  -0.593  -1.1406  -0.0453  -3.5189
 4CB  CP5   C  CR16   0  -0.267   1.1902  -0.0056  -0.7395
 4CB  CP6   C  CR16   0  -0.310   1.1992  -0.0069   0.6475
 4CB  HO11  H  HOH1   0   0.482   1.2080  -0.0588   4.5384
 4CB  HO21  H  HOH1   0   0.482  -1.1321   0.0175   4.5590
 4CB  HC21  H  HCR6   0   0.243  -2.1339  -0.0513   1.1947
 4CB  HC31  H  HCR6   0   0.239  -2.1434  -0.0538  -1.2525
 4CB  HC51  H  HCR6   0   0.239   2.1252   0.0086  -1.2847
 4CB  HC61  H  HCR6   0   0.243   2.1527   0.0065   1.1622

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
 4CB  B    OB1   single    1.362  0.020  1.362
 4CB  B    OB2   single    1.362  0.020  1.362
 4CB  B    CP1   single    1.569  0.020  1.569
 4CB  OB1  HO11  single    0.850  0.020  0.980
 4CB  OB2  HO21  single    0.850  0.020  0.980
 4CB  CP1  CP2   aromatic  1.398  0.020  1.398
 4CB  CP1  CP6   aromatic  1.398  0.020  1.398
 4CB  CP2  CP3   aromatic  1.387  0.020  1.387
 4CB  CP2  HC21  single    0.930  0.020  1.080
 4CB  CP3  CP4   aromatic  1.393  0.020  1.393
 4CB  CP3  HC31  single    0.930  0.020  1.080
 4CB  CP4  CX    single    1.525  0.020  1.525
 4CB  CP4  CP5   aromatic  1.393  0.020  1.393
 4CB  CX   OX1   deloc     1.246  0.020  1.246
 4CB  CX   OX2   deloc     1.246  0.020  1.246
 4CB  CP5  CP6   aromatic  1.387  0.020  1.387
 4CB  CP5  HC51  single    0.930  0.020  1.080
 4CB  CP6  HC61  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
 4CB  CP1   B    OB2  117.82  3.000
 4CB  CP1   B    OB1  117.75  3.000
 4CB  OB2   B    OB1  124.43  3.000
 4CB  HO11  OB1  B    115.76  3.000
 4CB  HO21  OB2  B    115.72  3.000
 4CB  CP6   CP1  CP2  117.30  3.000
 4CB  CP6   CP1  B    121.32  3.000
 4CB  CP2   CP1  B    121.39  3.000
 4CB  HC21  CP2  CP3  118.75  3.000
 4CB  HC21  CP2  CP1  119.84  3.000
 4CB  CP3   CP2  CP1  121.41  3.000
 4CB  HC31  CP3  CP4  119.30  3.000
 4CB  HC31  CP3  CP2  119.86  3.000
 4CB  CP4   CP3  CP2  120.84  3.000
 4CB  CP5   CP4  CX   120.90  3.000
 4CB  CP5   CP4  CP3  118.22  3.000
 4CB  CX    CP4  CP3  120.88  3.000
 4CB  OX2   CX   OX1  126.84  3.000
 4CB  OX2   CX   CP4  116.57  3.000
 4CB  OX1   CX   CP4  116.59  3.000
 4CB  HC51  CP5  CP6  119.87  3.000
 4CB  HC51  CP5  CP4  119.30  3.000
 4CB  CP6   CP5  CP4  120.83  3.000
 4CB  HC61  CP6  CP5  118.73  3.000
 4CB  HC61  CP6  CP1  119.86  3.000
 4CB  CP5   CP6  CP1  121.41  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
 4CB  CONST_01  CP4   CP3  CP2  CP1    0.00   0.0  0
 4CB  CONST_02  CP4   CP5  CP6  CP1    0.00   0.0  0
 4CB  CONST_03  CP5   CP6  CP1  CP2    0.00   0.0  0
 4CB  CONST_04  CP5   CP4  CP3  CP2    0.00   0.0  0
 4CB  CONST_05  CP6   CP1  CP2  CP3    0.00   0.0  0
 4CB  CONST_06  CP6   CP5  CP4  CP3    0.00   0.0  0
 4CB  CONST_07  CP3   CP2  CP1  B    180.00   0.0  0
 4CB  CONST_08  CP5   CP6  CP1  B    180.00   0.0  0
 4CB  CONST_09  CX    CP4  CP3  CP2  180.00   0.0  0
 4CB  CONST_10  CP6   CP5  CP4  CX   180.00   0.0  0
 4CB  CONST_11  HC31  CP3  CP2  CP1  180.00   0.0  0
 4CB  CONST_12  HC51  CP5  CP6  CP1  180.00   0.0  0
 4CB  CONST_13  HC61  CP6  CP1  CP2  180.00   0.0  0
 4CB  CONST_14  HC21  CP2  CP3  CP4  180.00   0.0  0
 4CB  Var_01    CP2   CP1  B    OB1  177.15  30.0  2
 4CB  Var_02    OX1   CX   CP4  CP3  179.67  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
 4CB  plan-1  B     0.020
 4CB  plan-1  CP1   0.020
 4CB  plan-1  CP2   0.020
 4CB  plan-1  CP3   0.020
 4CB  plan-1  CP4   0.020
 4CB  plan-1  CX    0.020
 4CB  plan-1  CP5   0.020
 4CB  plan-1  CP6   0.020
 4CB  plan-1  HC21  0.020
 4CB  plan-1  HC31  0.020
 4CB  plan-1  HC51  0.020
 4CB  plan-1  HC61  0.020
 4CB  plan-2  CP4   0.020
 4CB  plan-2  CX    0.020
 4CB  plan-2  OX1   0.020
 4CB  plan-2  OX2   0.020

