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
ABA      ABA 'ALPHA-AMINOBUTYRIC ACID             ' peptide            15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABA
#
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
 ABA           N      N    NH2       0.000      0.000    0.000    0.000
 ABA           HN1    H    H         0.000      0.764   -0.090   -0.659
 ABA           HN2    H    H         0.000      0.118    0.585    0.819
 ABA           CA     C    CH1       0.000     -1.266   -0.710   -0.230
 ABA           HA     H    H         0.000     -1.416   -1.456    0.563
 ABA           CB     C    CH2       0.000     -2.422    0.292   -0.212
 ABA           HB3    H    H         0.000     -3.351   -0.220   -0.472
 ABA           HB2    H    H         0.000     -2.228    1.083   -0.940
 ABA           CG     C    CH3       0.000     -2.548    0.903    1.185
 ABA           HG2    H    H         0.000     -1.648    1.402    1.439
 ABA           HG3    H    H         0.000     -3.350    1.597    1.201
 ABA           HG1    H    H         0.000     -2.735    0.136    1.894
 ABA           C      C    C         0.000     -1.219   -1.401   -1.567
 ABA           O      O    OC       -0.500     -0.399   -1.029   -2.435
 ABA           OXT    O    OC       -0.500     -2.001   -2.347   -1.810
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
 ABA      N      n/a    CA     START
 ABA      HN1    N      .      .
 ABA      HN2    N      .      .
 ABA      CA     N      C      .
 ABA      HA     CA     .      .
 ABA      CB     CA     CG     .
 ABA      HB3    CB     .      .
 ABA      HB2    CB     .      .
 ABA      CG     CB     HG1    .
 ABA      HG2    CG     .      .
 ABA      HG3    CG     .      .
 ABA      HG1    CG     .      .
 ABA      C      CA     .      END
 ABA      O      C      .      .
 ABA      OXT    C      .      .
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
 ABA      CA     N         single      1.450    0.020
 ABA      C      CA        single      1.500    0.020
 ABA      CB     CA        single      1.524    0.020
 ABA      HA     CA        single      1.099    0.020
 ABA      O      C         deloc       1.250    0.020
 ABA      OXT    C         deloc       1.250    0.020
 ABA      CG     CB        single      1.513    0.020
 ABA      HB3    CB        single      1.092    0.020
 ABA      HB2    CB        single      1.092    0.020
 ABA      HG1    CG        single      1.059    0.020
 ABA      HG3    CG        single      1.059    0.020
 ABA      HG2    CG        single      1.059    0.020
 ABA      HN1    N         single      1.010    0.020
 ABA      HN2    N         single      1.010    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
 ABA      HN1    N      HN2     120.000    3.000
 ABA      HN1    N      CA      120.000    3.000
 ABA      HN2    N      CA      120.000    3.000
 ABA      N      CA     HA      109.470    3.000
 ABA      N      CA     CB      109.470    3.000
 ABA      N      CA     C       109.470    3.000
 ABA      HA     CA     CB      108.340    3.000
 ABA      HA     CA     C       108.810    3.000
 ABA      CB     CA     C       109.470    3.000
 ABA      CA     CB     HB3     109.470    3.000
 ABA      CA     CB     HB2     109.470    3.000
 ABA      CA     CB     CG      111.000    3.000
 ABA      HB3    CB     HB2     107.900    3.000
 ABA      HB3    CB     CG      109.470    3.000
 ABA      HB2    CB     CG      109.470    3.000
 ABA      CB     CG     HG2     109.470    3.000
 ABA      CB     CG     HG3     109.470    3.000
 ABA      CB     CG     HG1     109.470    3.000
 ABA      HG2    CG     HG3     109.470    3.000
 ABA      HG2    CG     HG1     109.470    3.000
 ABA      HG3    CG     HG1     109.470    3.000
 ABA      CA     C      O       118.500    3.000
 ABA      CA     C      OXT     118.500    3.000
 ABA      O      C      OXT     123.000    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
 ABA      var_1    HN2    N      CA     C        175.000   20.000   1
 ABA      var_2    N      CA     CB     CG       -65.014   20.000   3
 ABA      var_3    CA     CB     CG     HG1      -59.904   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
 ABA      chir_01  CA     N      C      CB        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
 ABA      plan-1    N         0.020
 ABA      plan-1    CA        0.020
 ABA      plan-1    HN1       0.020
 ABA      plan-1    HN2       0.020
 ABA      plan-2    C         0.020
 ABA      plan-2    CA        0.020
 ABA      plan-2    O         0.020
 ABA      plan-2    OXT       0.020
# ------------------------------------------------------
