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
B2A      B2A 'ALANINE BORONIC ACID                ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B2A
#
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
 B2A           O2     O    OH1       0.000      0.000    0.000    0.000
 B2A           HO2    H    H         0.000      0.892   -0.315    0.080
 B2A           B      B    B         0.000     -1.043   -0.798    0.542
 B2A           O1     O    OH1       0.000     -0.736   -2.027    1.182
 B2A           HO1    H    H         0.000      0.175   -2.289    1.233
 B2A           CA     C    CH1       0.000     -2.533   -0.320    0.433
 B2A           HA     H    H         0.000     -3.104   -0.701    1.292
 B2A           CB     C    CH3       0.000     -3.147   -0.854   -0.864
 B2A           HB3    H    H         0.000     -3.116   -1.913   -0.861
 B2A           HB2    H    H         0.000     -4.154   -0.532   -0.939
 B2A           HB1    H    H         0.000     -2.598   -0.488   -1.693
 B2A           N      N    NH2       0.000     -2.579    1.148    0.427
 B2A           HN2    H    H         0.000     -3.086    1.646    1.149
 B2A           H      H    H         0.000     -2.104    1.671   -0.299
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
 B2A      O2     n/a    B      START
 B2A      HO2    O2     .      .
 B2A      B      O2     CA     .
 B2A      O1     B      HO1    .
 B2A      HO1    O1     .      .
 B2A      CA     B      N      .
 B2A      HA     CA     .      .
 B2A      CB     CA     HB1    .
 B2A      HB3    CB     .      .
 B2A      HB2    CB     .      .
 B2A      HB1    CB     .      .
 B2A      N      CA     H      .
 B2A      HN2    N      .      .
 B2A      H      N      .      END
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
 B2A      N      CA        single      1.450    0.020
 B2A      H      N         single      1.010    0.020
 B2A      HN2    N         single      1.010    0.020
 B2A      CB     CA        single      1.524    0.020
 B2A      CA     B         single      1.600    0.020
 B2A      HA     CA        single      1.099    0.020
 B2A      HB1    CB        single      1.059    0.020
 B2A      HB2    CB        single      1.059    0.020
 B2A      HB3    CB        single      1.059    0.020
 B2A      O1     B         single      1.535    0.020
 B2A      B      O2        single      1.535    0.020
 B2A      HO1    O1        single      0.967    0.020
 B2A      HO2    O2        single      0.967    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
 B2A      HO2    O2     B       120.000    3.000
 B2A      O2     B      O1      120.000    3.000
 B2A      O2     B      CA      120.000    3.000
 B2A      O1     B      CA      120.000    3.000
 B2A      B      O1     HO1     120.000    3.000
 B2A      B      CA     HA      109.470    3.000
 B2A      B      CA     CB      109.500    3.000
 B2A      B      CA     N       109.500    3.000
 B2A      HA     CA     CB      108.340    3.000
 B2A      HA     CA     N       109.470    3.000
 B2A      CB     CA     N       109.470    3.000
 B2A      CA     CB     HB3     109.470    3.000
 B2A      CA     CB     HB2     109.470    3.000
 B2A      CA     CB     HB1     109.470    3.000
 B2A      HB3    CB     HB2     109.470    3.000
 B2A      HB3    CB     HB1     109.470    3.000
 B2A      HB2    CB     HB1     109.470    3.000
 B2A      CA     N      HN2     120.000    3.000
 B2A      CA     N      H       120.000    3.000
 B2A      HN2    N      H       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
 B2A      var_1    HO2    O2     B      CA      -179.964   20.000   1
 B2A      var_2    O2     B      O1     HO1        0.025   20.000   1
 B2A      var_3    O2     B      CA     N        -29.974   20.000   1
 B2A      var_4    B      CA     CB     HB1      -59.982   20.000   3
 B2A      var_5    B      CA     N      H         59.984   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 B2A      chir_01  CA     N      CB     B         negativ
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
 B2A      plan-1    N         0.020
 B2A      plan-1    CA        0.000
 B2A      plan-1    H         0.000
 B2A      plan-1    HN2       0.000
# ------------------------------------------------------
