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
BAL      BAL 'BETA-ALANINE                        ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BAL
#
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
 BAL           OXT    O    OC       -0.500      0.000    0.000    0.000
 BAL           C      C    C         0.000     -1.251    0.032    0.000
 BAL           O      O    OC       -0.500     -1.848    1.131   -0.021
 BAL           CA     C    CH2       0.000     -2.037   -1.252    0.025
 BAL           HA1    H    H         0.000     -1.787   -1.814    0.927
 BAL           HA2    H    H         0.000     -1.788   -1.849   -0.855
 BAL           CB     C    CH2       0.000     -3.534   -0.934    0.020
 BAL           HB3    H    H         0.000     -3.783   -0.371   -0.882
 BAL           HB2    H    H         0.000     -3.782   -0.337    0.900
 BAL           N      N    NH2       0.000     -4.302   -2.187    0.045
 BAL           H2     H    H         0.000     -3.823   -3.080    0.061
 BAL           H      H    H         0.000     -5.315   -2.166    0.046
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
 BAL      OXT    n/a    C      START
 BAL      C      OXT    CA     .
 BAL      O      C      .      .
 BAL      CA     C      CB     .
 BAL      HA1    CA     .      .
 BAL      HA2    CA     .      .
 BAL      CB     CA     N      .
 BAL      HB3    CB     .      .
 BAL      HB2    CB     .      .
 BAL      N      CB     H      .
 BAL      H2     N      .      .
 BAL      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
 BAL      N      CB        single      1.450    0.020
 BAL      H      N         single      1.010    0.020
 BAL      H2     N         single      1.010    0.020
 BAL      CB     CA        single      1.524    0.020
 BAL      HB3    CB        single      1.092    0.020
 BAL      HB2    CB        single      1.092    0.020
 BAL      CA     C         single      1.510    0.020
 BAL      HA1    CA        single      1.092    0.020
 BAL      HA2    CA        single      1.092    0.020
 BAL      O      C         deloc       1.250    0.020
 BAL      C      OXT       deloc       1.250    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
 BAL      OXT    C      O       123.000    3.000
 BAL      OXT    C      CA      118.500    3.000
 BAL      O      C      CA      118.500    3.000
 BAL      C      CA     HA1     109.470    3.000
 BAL      C      CA     HA2     109.470    3.000
 BAL      C      CA     CB      109.470    3.000
 BAL      HA1    CA     HA2     107.900    3.000
 BAL      HA1    CA     CB      109.470    3.000
 BAL      HA2    CA     CB      109.470    3.000
 BAL      CA     CB     HB3     109.470    3.000
 BAL      CA     CB     HB2     109.470    3.000
 BAL      CA     CB     N       109.470    3.000
 BAL      HB3    CB     HB2     107.900    3.000
 BAL      HB3    CB     N       109.470    3.000
 BAL      HB2    CB     N       109.470    3.000
 BAL      CB     N      H2      120.000    3.000
 BAL      CB     N      H       120.000    3.000
 BAL      H2     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
 BAL      var_1    OXT    C      CA     CB       179.983   20.000   3
 BAL      var_2    C      CA     CB     N        179.982   20.000   3
 BAL      var_3    CA     CB     N      H        179.950   20.000   1
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
 BAL      plan-1    N         0.020
 BAL      plan-1    CB        0.020
 BAL      plan-1    H         0.020
 BAL      plan-1    H2        0.020
 BAL      plan-2    C         0.020
 BAL      plan-2    CA        0.020
 BAL      plan-2    O         0.020
 BAL      plan-2    OXT       0.020
# ------------------------------------------------------
