# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:49:15 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (2-phenylethyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CCc1ccccc1
#
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
 PBA  PBA  '(2-phenylethyl)boronic acid'  ligand  22  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PBA
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
 PBA  B    B  B     0   0.529  -0.0132  -0.1963   2.9491
 PBA  O1   O  OH1   0  -0.633  -0.0931  -1.2774   3.7818
 PBA  O2   O  OH1   0  -0.631   0.0670   1.0936   3.3828
 PBA  CA   C  CH2   0  -0.663  -0.0139  -0.4852   1.3943
 PBA  CB   C  CH2   0  -0.509   0.0017   0.7415   0.4786
 PBA  CG   C  CR6   0   0.142  -0.0074   0.3616  -0.9770
 PBA  CD1  C  CR16  0  -0.314  -1.2083   0.1622  -1.6560
 PBA  CD2  C  CR16  0  -0.315   1.1838   0.1559  -1.6706
 PBA  CE1  C  CR16  0  -0.240  -1.2208  -0.2313  -2.9880
 PBA  CE2  C  CR16  0  -0.239   1.1780  -0.2379  -3.0026
 PBA  CZ   C  CR16  0  -0.276  -0.0260  -0.4340  -3.6669
 PBA  HO1  H  HOH1  0   0.479  -0.0845  -1.0821   4.7241
 PBA  HO2  H  HOH1  0   0.481   0.0672   1.2175   4.3373
 PBA  HA1  H  HCH2  0   0.242   0.8477  -1.1233   1.1634
 PBA  HA2  H  HCH2  0   0.240  -0.8842  -1.1079   1.1562
 PBA  HB1  H  HCH2  0   0.235  -0.8634   1.3743   0.6922
 PBA  HB2  H  HCH2  0   0.235   0.8852   1.3494   0.6881
 PBA  HD1  H  HCR6  0   0.242  -2.1468   0.3214  -1.1370
 PBA  HD2  H  HCR6  0   0.242   2.1295   0.3111  -1.1634
 PBA  HE1  H  HCR6  0   0.251  -2.1652  -0.3776  -3.4971
 PBA  HE2  H  HCR6  0   0.251   2.1153  -0.3893  -3.5230
 PBA  HZ   H  HCR6  0   0.251  -0.0333  -0.7369  -4.7061

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
 PBA  B    O1   single    1.367  0.020  1.367
 PBA  B    O2   single    1.363  0.020  1.363
 PBA  B    CA   single    1.581  0.020  1.581
 PBA  O1   HO1  single    0.850  0.020  0.980
 PBA  O2   HO2  single    0.850  0.020  0.980
 PBA  CA   CB   single    1.531  0.020  1.531
 PBA  CA   HA1  single    0.970  0.020  1.090
 PBA  CA   HA2  single    0.970  0.020  1.090
 PBA  CB   CG   single    1.504  0.020  1.504
 PBA  CB   HB1  single    0.970  0.020  1.090
 PBA  CB   HB2  single    0.970  0.020  1.090
 PBA  CG   CD1  aromatic  1.394  0.020  1.394
 PBA  CG   CD2  aromatic  1.394  0.020  1.394
 PBA  CD1  CE1  aromatic  1.389  0.020  1.389
 PBA  CD1  HD1  single    0.930  0.020  1.080
 PBA  CD2  CE2  aromatic  1.389  0.020  1.389
 PBA  CD2  HD2  single    0.930  0.020  1.080
 PBA  CE1  CZ   aromatic  1.389  0.020  1.389
 PBA  CE1  HE1  single    0.930  0.020  1.080
 PBA  CE2  CZ   aromatic  1.389  0.020  1.389
 PBA  CE2  HE2  single    0.930  0.020  1.080
 PBA  CZ   HZ   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
 PBA  CA   B    O2   119.06  3.000
 PBA  CA   B    O1   117.03  3.000
 PBA  O2   B    O1   123.92  3.000
 PBA  HO1  O1   B    115.81  3.000
 PBA  HO2  O2   B    115.93  3.000
 PBA  HA2  CA   HA1  104.33  3.000
 PBA  HA2  CA   CB   109.47  3.000
 PBA  HA1  CA   CB   109.41  3.000
 PBA  HA2  CA   B    108.52  3.000
 PBA  HA1  CA   B    108.24  3.000
 PBA  CB   CA   B    116.21  3.000
 PBA  HB2  CB   HB1  106.29  3.000
 PBA  HB2  CB   CG   109.32  3.000
 PBA  HB1  CB   CG   109.30  3.000
 PBA  HB2  CB   CA   109.84  3.000
 PBA  HB1  CB   CA   109.82  3.000
 PBA  CG   CB   CA   112.10  3.000
 PBA  CD2  CG   CD1  118.21  3.000
 PBA  CD2  CG   CB   120.91  3.000
 PBA  CD1  CG   CB   120.84  3.000
 PBA  HD1  CD1  CE1  119.53  3.000
 PBA  HD1  CD1  CG   119.44  3.000
 PBA  CE1  CD1  CG   121.03  3.000
 PBA  HD2  CD2  CE2  119.53  3.000
 PBA  HD2  CD2  CG   119.43  3.000
 PBA  CE2  CD2  CG   121.03  3.000
 PBA  HE1  CE1  CZ   120.04  3.000
 PBA  HE1  CE1  CD1  119.81  3.000
 PBA  CZ   CE1  CD1  120.15  3.000
 PBA  HE2  CE2  CZ   120.05  3.000
 PBA  HE2  CE2  CD2  119.80  3.000
 PBA  CZ   CE2  CD2  120.15  3.000
 PBA  HZ   CZ   CE2  120.30  3.000
 PBA  HZ   CZ   CE1  120.28  3.000
 PBA  CE2  CZ   CE1  119.42  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
 PBA  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 PBA  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 PBA  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 PBA  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 PBA  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 PBA  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 PBA  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 PBA  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 PBA  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 PBA  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 PBA  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 PBA  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 PBA  CONST_13  HD1  CD1  CG   CD2   180.00   0.0  0
 PBA  Var_01    CD1  CG   CB   CA     88.20  30.0  2
 PBA  Var_02    CG   CB   CA   B    -179.71  30.0  3
 PBA  Var_03    CB   CA   B    O1    176.89  30.0  3

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
 PBA  plan-1  CB   0.020
 PBA  plan-1  CG   0.020
 PBA  plan-1  CD1  0.020
 PBA  plan-1  CD2  0.020
 PBA  plan-1  CE1  0.020
 PBA  plan-1  CE2  0.020
 PBA  plan-1  CZ   0.020
 PBA  plan-1  HD1  0.020
 PBA  plan-1  HD2  0.020
 PBA  plan-1  HE1  0.020
 PBA  plan-1  HE2  0.020
 PBA  plan-1  HZ   0.020

