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
PBC      PBC 'PHENYL BORONIC ACID                 ' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PBC           O2     O    OH1       0.000      0.000    0.000    0.000
 PBC           HO2    H    H         0.000      0.941    0.000   -0.122
 PBC           B      B    B         0.000     -0.824    0.000   -1.156
 PBC           O1     O    OH1       0.000     -0.235   -0.001   -2.447
 PBC           HO1    H    H         0.000      0.713    0.000   -2.506
 PBC           CA     C    CR6       0.000     -2.387    0.000   -1.006
 PBC           CB1    C    CR16      0.000     -3.198    0.004   -2.138
 PBC           HB1    H    H         0.000     -2.752    0.011   -3.125
 PBC           CG1    C    CR16      0.000     -4.571   -0.001   -2.001
 PBC           HG1    H    H         0.000     -5.202   -0.006   -2.881
 PBC           CB2    C    CR16      0.000     -2.968    0.000    0.261
 PBC           HB2    H    H         0.000     -2.342    0.000    1.145
 PBC           CG2    C    CR16      0.000     -4.342    0.000    0.386
 PBC           HG2    H    H         0.000     -4.795    0.000    1.370
 PBC           CD1    C    CR16      0.000     -5.142    0.000   -0.741
 PBC           HD1    H    H         0.000     -6.220    0.001   -0.638
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
 PBC      O2     n/a    B      START
 PBC      HO2    O2     .      .
 PBC      B      O2     CA     .
 PBC      O1     B      HO1    .
 PBC      HO1    O1     .      .
 PBC      CA     B      CB2    .
 PBC      CB1    CA     CG1    .
 PBC      HB1    CB1    .      .
 PBC      CG1    CB1    HG1    .
 PBC      HG1    CG1    .      .
 PBC      CB2    CA     CG2    .
 PBC      HB2    CB2    .      .
 PBC      CG2    CB2    CD1    .
 PBC      HG2    CG2    .      .
 PBC      CD1    CG2    HD1    .
 PBC      HD1    CD1    .      END
 PBC      CG1    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
 PBC      O1     B         single      1.535    0.020
 PBC      B      O2        single      1.535    0.020
 PBC      CA     B         single      1.560    0.020
 PBC      HO1    O1        single      0.967    0.020
 PBC      HO2    O2        single      0.967    0.020
 PBC      CG1    CD1       double      1.390    0.020
 PBC      CG1    CB1       single      1.390    0.020
 PBC      HG1    CG1       single      1.083    0.020
 PBC      CD1    CG2       single      1.390    0.020
 PBC      HD1    CD1       single      1.083    0.020
 PBC      CG2    CB2       double      1.390    0.020
 PBC      HG2    CG2       single      1.083    0.020
 PBC      CB2    CA        single      1.390    0.020
 PBC      HB2    CB2       single      1.083    0.020
 PBC      CB1    CA        double      1.390    0.020
 PBC      HB1    CB1       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
 PBC      HO2    O2     B       120.000    3.000
 PBC      O2     B      O1      120.000    3.000
 PBC      O2     B      CA      120.000    3.000
 PBC      O1     B      CA      120.000    3.000
 PBC      B      O1     HO1     120.000    3.000
 PBC      B      CA     CB1     120.000    3.000
 PBC      B      CA     CB2     120.000    3.000
 PBC      CB1    CA     CB2     120.000    3.000
 PBC      CA     CB1    HB1     120.000    3.000
 PBC      CA     CB1    CG1     120.000    3.000
 PBC      HB1    CB1    CG1     120.000    3.000
 PBC      CB1    CG1    HG1     120.000    3.000
 PBC      CB1    CG1    CD1     120.000    3.000
 PBC      HG1    CG1    CD1     120.000    3.000
 PBC      CA     CB2    HB2     120.000    3.000
 PBC      CA     CB2    CG2     120.000    3.000
 PBC      HB2    CB2    CG2     120.000    3.000
 PBC      CB2    CG2    HG2     120.000    3.000
 PBC      CB2    CG2    CD1     120.000    3.000
 PBC      HG2    CG2    CD1     120.000    3.000
 PBC      CG2    CD1    HD1     120.000    3.000
 PBC      CG2    CD1    CG1     120.000    3.000
 PBC      HD1    CD1    CG1     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
 PBC      var_1    HO2    O2     B      CA       180.000   20.000   1
 PBC      var_2    O2     B      O1     HO1       -0.097   20.000   1
 PBC      var_3    O2     B      CA     CB2        0.000   20.000   1
 PBC      CONST_1  B      CA     CB1    CG1      180.000    0.000   0
 PBC      CONST_2  CA     CB1    CG1    CD1        0.000    0.000   0
 PBC      CONST_3  CB1    CG1    CD1    CG2        0.000    0.000   0
 PBC      CONST_4  B      CA     CB2    CG2      180.000    0.000   0
 PBC      CONST_5  CA     CB2    CG2    CD1        0.000    0.000   0
 PBC      CONST_6  CB2    CG2    CD1    CG1        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
 PBC      plan-1    CG1       0.020
 PBC      plan-1    CD1       0.020
 PBC      plan-1    CB1       0.020
 PBC      plan-1    HG1       0.020
 PBC      plan-1    CG2       0.020
 PBC      plan-1    CB2       0.020
 PBC      plan-1    CA        0.020
 PBC      plan-1    HD1       0.020
 PBC      plan-1    HG2       0.020
 PBC      plan-1    HB2       0.020
 PBC      plan-1    B         0.020
 PBC      plan-1    HB1       0.020
# ------------------------------------------------------
