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
B3A      B3A '(3S)-3-AMINOBUTANOIC ACID           ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B3A
#
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
 B3A           OXT    O    OC       -0.500      0.000    0.000    0.000
 B3A           C      C    C         0.000     -0.456   -0.341    1.114
 B3A           O      O    OC       -0.500     -0.376   -1.507    1.560
 B3A           CA     C    CH2       0.000     -1.136    0.793    1.844
 B3A           HA1    H    H         0.000     -1.031    1.699    1.244
 B3A           HA2    H    H         0.000     -0.635    0.933    2.804
 B3A           CB     C    CH1       0.000     -2.620    0.503    2.078
 B3A           HB     H    H         0.000     -2.715   -0.411    2.681
 B3A           N      N    NH2       0.000     -3.214    1.621    2.814
 B3A           H2     H    H         0.000     -3.383    2.504    2.349
 B3A           H      H    H         0.000     -3.459    1.516    3.790
 B3A           CG     C    CH3       0.000     -3.385    0.315    0.769
 B3A           HG3    H    H         0.000     -3.000   -0.525    0.251
 B3A           HG2    H    H         0.000     -4.412    0.159    0.978
 B3A           HG1    H    H         0.000     -3.275    1.181    0.168
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
 B3A      OXT    n/a    C      START
 B3A      C      OXT    CA     .
 B3A      O      C      .      .
 B3A      CA     C      CB     .
 B3A      HA1    CA     .      .
 B3A      HA2    CA     .      .
 B3A      CB     CA     CG     .
 B3A      HB     CB     .      .
 B3A      N      CB     H      .
 B3A      H2     N      .      .
 B3A      H      N      .      .
 B3A      CG     CB     HG1    .
 B3A      HG3    CG     .      .
 B3A      HG2    CG     .      .
 B3A      HG1    CG     .      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
 B3A      CG     CB        single      1.524    0.020
 B3A      HG1    CG        single      1.059    0.020
 B3A      HG2    CG        single      1.059    0.020
 B3A      HG3    CG        single      1.059    0.020
 B3A      N      CB        single      1.450    0.020
 B3A      CB     CA        single      1.524    0.020
 B3A      HB     CB        single      1.099    0.020
 B3A      H      N         single      1.010    0.020
 B3A      H2     N         single      1.010    0.020
 B3A      CA     C         single      1.510    0.020
 B3A      HA1    CA        single      1.092    0.020
 B3A      HA2    CA        single      1.092    0.020
 B3A      C      OXT       deloc       1.250    0.020
 B3A      O      C         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
 B3A      OXT    C      O       123.000    3.000
 B3A      OXT    C      CA      118.500    3.000
 B3A      O      C      CA      118.500    3.000
 B3A      C      CA     HA1     109.470    3.000
 B3A      C      CA     HA2     109.470    3.000
 B3A      C      CA     CB      109.470    3.000
 B3A      HA1    CA     HA2     107.900    3.000
 B3A      HA1    CA     CB      109.470    3.000
 B3A      HA2    CA     CB      109.470    3.000
 B3A      CA     CB     HB      108.340    3.000
 B3A      CA     CB     N       109.470    3.000
 B3A      CA     CB     CG      111.000    3.000
 B3A      HB     CB     N       109.470    3.000
 B3A      HB     CB     CG      108.340    3.000
 B3A      N      CB     CG      109.470    3.000
 B3A      CB     N      H2      120.000    3.000
 B3A      CB     N      H       120.000    3.000
 B3A      H2     N      H       120.000    3.000
 B3A      CB     CG     HG3     109.470    3.000
 B3A      CB     CG     HG2     109.470    3.000
 B3A      CB     CG     HG1     109.470    3.000
 B3A      HG3    CG     HG2     109.470    3.000
 B3A      HG3    CG     HG1     109.470    3.000
 B3A      HG2    CG     HG1     109.470    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
 B3A      var_1    OXT    C      CA     CB       117.715   20.000   3
 B3A      var_2    C      CA     CB     CG       -60.799   20.000   3
 B3A      var_3    CA     CB     N      H       -106.919   20.000   1
 B3A      var_4    CA     CB     CG     HG1      -57.547   20.000   3
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
 B3A      chir_01  CB     CG     N      CA        positiv
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
 B3A      plan-1    N         0.020
 B3A      plan-1    CB        0.020
 B3A      plan-1    H         0.020
 B3A      plan-1    H2        0.020
 B3A      plan-2    C         0.020
 B3A      plan-2    CA        0.020
 B3A      plan-2    O         0.020
 B3A      plan-2    OXT       0.020
# ------------------------------------------------------
