global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
PBA      PBA 'PHENYLETHANE BORONIC ACID           ' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PBA           O2     O    OH1       0.000      0.000    0.000    0.000
 PBA           HO2    H    H         0.000      0.903   -0.101    0.273
 PBA           B      B    B         0.000     -0.799   -1.167   -0.108
 PBA           O1     O    OH1       0.000     -0.243   -2.438    0.190
 PBA           HO1    H    H         0.000      0.667   -2.477    0.458
 PBA           CA     C    CH2       0.000     -2.300   -1.052   -0.554
 PBA           HA1    H    H         0.000     -2.944   -1.446    0.234
 PBA           HA2    H    H         0.000     -2.451   -1.628   -1.469
 PBA           CB     C    CH2       0.000     -2.645    0.415   -0.811
 PBA           HB1    H    H         0.000     -1.999    0.808   -1.598
 PBA           HB2    H    H         0.000     -2.492    0.990    0.105
 PBA           CG     C    CR6       0.000     -4.085    0.525   -1.240
 PBA           CD2    C    CR16      0.000     -4.413    0.458   -2.582
 PBA           HD2    H    H         0.000     -3.635    0.330   -3.324
 PBA           CE2    C    CR16      0.000     -5.735    0.556   -2.975
 PBA           HE2    H    H         0.000     -5.993    0.497   -4.026
 PBA           CZ     C    CR16      0.000     -6.727    0.728   -2.028
 PBA           HZ     H    H         0.000     -7.762    0.806   -2.337
 PBA           CE1    C    CR16      0.000     -6.397    0.800   -0.688
 PBA           HE1    H    H         0.000     -7.174    0.936    0.054
 PBA           CD1    C    CR16      0.000     -5.077    0.699   -0.294
 PBA           HD1    H    H         0.000     -4.819    0.755    0.756
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 PBA      O2     n/a    B      START
 PBA      HO2    O2     .      .
 PBA      B      O2     CA     .
 PBA      O1     B      HO1    .
 PBA      HO1    O1     .      .
 PBA      CA     B      CB     .
 PBA      HA1    CA     .      .
 PBA      HA2    CA     .      .
 PBA      CB     CA     CG     .
 PBA      HB1    CB     .      .
 PBA      HB2    CB     .      .
 PBA      CG     CB     CD2    .
 PBA      CD2    CG     CE2    .
 PBA      HD2    CD2    .      .
 PBA      CE2    CD2    CZ     .
 PBA      HE2    CE2    .      .
 PBA      CZ     CE2    CE1    .
 PBA      HZ     CZ     .      .
 PBA      CE1    CZ     CD1    .
 PBA      HE1    CE1    .      .
 PBA      CD1    CE1    HD1    .
 PBA      HD1    CD1    .      END
 PBA      CG     CD1    .    ADD
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
 PBA      O1     B         single      1.535    0.020
 PBA      B      O2        single      1.535    0.020
 PBA      CA     B         single      1.600    0.020
 PBA      HO1    O1        single      0.967    0.020
 PBA      HO2    O2        single      0.967    0.020
 PBA      CB     CA        single      1.524    0.020
 PBA      HA1    CA        single      1.092    0.020
 PBA      HA2    CA        single      1.092    0.020
 PBA      CG     CB        single      1.511    0.020
 PBA      HB1    CB        single      1.092    0.020
 PBA      HB2    CB        single      1.092    0.020
 PBA      CG     CD1       double      1.390    0.020
 PBA      CD2    CG        single      1.390    0.020
 PBA      CD1    CE1       single      1.390    0.020
 PBA      HD1    CD1       single      1.083    0.020
 PBA      CE2    CD2       double      1.390    0.020
 PBA      HD2    CD2       single      1.083    0.020
 PBA      CE1    CZ        double      1.390    0.020
 PBA      HE1    CE1       single      1.083    0.020
 PBA      CZ     CE2       single      1.390    0.020
 PBA      HE2    CE2       single      1.083    0.020
 PBA      HZ     CZ        single      1.083    0.020
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      HO2    O2     B       120.000    3.000
 PBA      O2     B      O1      120.000    3.000
 PBA      O2     B      CA      120.000    3.000
 PBA      O1     B      CA      120.000    3.000
 PBA      B      O1     HO1     120.000    3.000
 PBA      B      CA     HA1     109.500    3.000
 PBA      B      CA     HA2     109.500    3.000
 PBA      B      CA     CB      109.500    3.000
 PBA      HA1    CA     HA2     107.900    3.000
 PBA      HA1    CA     CB      109.470    3.000
 PBA      HA2    CA     CB      109.470    3.000
 PBA      CA     CB     HB1     109.470    3.000
 PBA      CA     CB     HB2     109.470    3.000
 PBA      CA     CB     CG      109.470    3.000
 PBA      HB1    CB     HB2     107.900    3.000
 PBA      HB1    CB     CG      109.470    3.000
 PBA      HB2    CB     CG      109.470    3.000
 PBA      CB     CG     CD2     120.000    3.000
 PBA      CB     CG     CD1     120.000    3.000
 PBA      CD2    CG     CD1     120.000    3.000
 PBA      CG     CD2    HD2     120.000    3.000
 PBA      CG     CD2    CE2     120.000    3.000
 PBA      HD2    CD2    CE2     120.000    3.000
 PBA      CD2    CE2    HE2     120.000    3.000
 PBA      CD2    CE2    CZ      120.000    3.000
 PBA      HE2    CE2    CZ      120.000    3.000
 PBA      CE2    CZ     HZ      120.000    3.000
 PBA      CE2    CZ     CE1     120.000    3.000
 PBA      HZ     CZ     CE1     120.000    3.000
 PBA      CZ     CE1    HE1     120.000    3.000
 PBA      CZ     CE1    CD1     120.000    3.000
 PBA      HE1    CE1    CD1     120.000    3.000
 PBA      CE1    CD1    HD1     120.000    3.000
 PBA      CE1    CD1    CG      120.000    3.000
 PBA      HD1    CD1    CG      120.000    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      var_1    HO2    O2     B      CA       179.940   20.000   1
 PBA      var_2    O2     B      O1     HO1       -0.119   20.000   1
 PBA      var_3    O2     B      CA     CB         0.061   20.000   1
 PBA      var_4    B      CA     CB     CG       179.964   20.000   3
 PBA      var_5    CA     CB     CG     CD2      -90.264   20.000   2
 PBA      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PBA      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PBA      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PBA      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PBA      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PBA      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
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    CG        0.020
 PBA      plan-1    CB        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
# ------------------------------------------------------
