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
ALO      ALO 'ALLO-THREONINE                      ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALO
#
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
 ALO           N      N    NH2       0.000      0.000    0.000    0.000
 ALO           HN1    H    H         0.000      0.462    0.330   -0.840
 ALO           HN2    H    H         0.000      0.540   -0.119    0.849
 ALO           CA     C    CH1       0.000     -1.438   -0.304   -0.014
 ALO           HA     H    H         0.000     -1.588   -1.378    0.161
 ALO           CB     C    CH1       0.000     -2.137    0.495    1.086
 ALO           HB     H    H         0.000     -1.987    1.569    0.911
 ALO           OG1    O    OH1       0.000     -3.536    0.200    1.072
 ALO           HG1    H    H         0.000     -3.667   -0.746    1.227
 ALO           CG2    C    CH3       0.000     -1.550    0.114    2.446
 ALO           HG23   H    H         0.000     -1.695   -0.921    2.617
 ALO           HG22   H    H         0.000     -0.514    0.332    2.459
 ALO           HG21   H    H         0.000     -2.036    0.667    3.209
 ALO           C      C    C         0.000     -2.017    0.073   -1.353
 ALO           O      O    OC       -0.500     -1.518    1.014   -2.009
 ALO           OXT    O    OC       -0.500     -2.997   -0.557   -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
 ALO      N      n/a    CA     START
 ALO      HN1    N      .      .
 ALO      HN2    N      .      .
 ALO      CA     N      C      .
 ALO      HA     CA     .      .
 ALO      CB     CA     CG2    .
 ALO      HB     CB     .      .
 ALO      OG1    CB     HG1    .
 ALO      HG1    OG1    .      .
 ALO      CG2    CB     HG21   .
 ALO      HG23   CG2    .      .
 ALO      HG22   CG2    .      .
 ALO      HG21   CG2    .      .
 ALO      C      CA     .      END
 ALO      O      C      .      .
 ALO      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
 ALO      CA     N         single      1.450    0.020
 ALO      CB     CA        single      1.524    0.020
 ALO      C      CA        single      1.500    0.020
 ALO      HA     CA        single      1.099    0.020
 ALO      CG2    CB        single      1.524    0.020
 ALO      OG1    CB        single      1.432    0.020
 ALO      HB     CB        single      1.099    0.020
 ALO      HG21   CG2       single      1.059    0.020
 ALO      HG22   CG2       single      1.059    0.020
 ALO      HG23   CG2       single      1.059    0.020
 ALO      HG1    OG1       single      0.967    0.020
 ALO      O      C         deloc       1.250    0.020
 ALO      OXT    C         deloc       1.250    0.020
 ALO      HN1    N         single      1.010    0.020
 ALO      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
 ALO      HN1    N      HN2     120.000    3.000
 ALO      HN1    N      CA      120.000    3.000
 ALO      HN2    N      CA      120.000    3.000
 ALO      N      CA     HA      109.470    3.000
 ALO      N      CA     CB      109.470    3.000
 ALO      N      CA     C       109.470    3.000
 ALO      HA     CA     CB      108.340    3.000
 ALO      HA     CA     C       108.810    3.000
 ALO      CB     CA     C       109.470    3.000
 ALO      CA     CB     HB      108.340    3.000
 ALO      CA     CB     OG1     109.470    3.000
 ALO      CA     CB     CG2     111.000    3.000
 ALO      HB     CB     OG1     109.470    3.000
 ALO      HB     CB     CG2     108.340    3.000
 ALO      OG1    CB     CG2     109.470    3.000
 ALO      CB     OG1    HG1     109.470    3.000
 ALO      CB     CG2    HG23    109.470    3.000
 ALO      CB     CG2    HG22    109.470    3.000
 ALO      CB     CG2    HG21    109.470    3.000
 ALO      HG23   CG2    HG22    109.470    3.000
 ALO      HG23   CG2    HG21    109.470    3.000
 ALO      HG22   CG2    HG21    109.470    3.000
 ALO      CA     C      O       118.500    3.000
 ALO      CA     C      OXT     118.500    3.000
 ALO      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
 ALO      var_1    HN2    N      CA     C        175.000   20.000   1
 ALO      var_2    N      CA     CB     CG2      -60.047   20.000   3
 ALO      var_3    CA     CB     OG1    HG1       60.075   20.000   1
 ALO      var_4    CA     CB     CG2    HG21    -179.965   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
 ALO      chir_01  CA     N      CB     C         negativ
 ALO      chir_02  CB     CA     CG2    OG1       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
 ALO      plan-1    N         0.020
 ALO      plan-1    CA        0.020
 ALO      plan-1    HN1       0.020
 ALO      plan-1    HN2       0.020
 ALO      plan-2    C         0.020
 ALO      plan-2    CA        0.020
 ALO      plan-2    O         0.020
 ALO      plan-2    OXT       0.020
# ------------------------------------------------------
