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
THO      THO 'REDUCED THREONINE                   ' non-polymer        18   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THO
#
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
 THO           O      O    OH1       0.000      0.000    0.000    0.000
 THO           HO     H    H         0.000      0.891   -0.114    0.356
 THO           C      C    CH2       0.000     -0.927    0.149    1.077
 THO           HC1    H    H         0.000     -0.655    1.024    1.671
 THO           HC2    H    H         0.000     -0.895   -0.742    1.708
 THO           CA     C    CH1       0.000     -2.338    0.329    0.516
 THO           HA     H    H         0.000     -2.368    1.226   -0.118
 THO           N      N    NH2       0.000     -2.701   -0.848   -0.283
 THO           H2     H    H         0.000     -2.017   -1.572   -0.466
 THO           H      H    H         0.000     -3.639   -0.944   -0.656
 THO           CB     C    CH1       0.000     -3.329    0.489    1.669
 THO           HB     H    H         0.000     -3.057    1.371    2.267
 THO           OG1    O    OH1       0.000     -3.290   -0.676    2.495
 THO           HG1    H    H         0.000     -3.530   -1.450    1.969
 THO           CG2    C    CH3       0.000     -4.741    0.669    1.108
 THO           HG23   H    H         0.000     -4.771    1.533    0.495
 THO           HG22   H    H         0.000     -5.004   -0.180    0.532
 THO           HG21   H    H         0.000     -5.428    0.780    1.906
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
 THO      O      n/a    C      START
 THO      HO     O      .      .
 THO      C      O      CA     .
 THO      HC1    C      .      .
 THO      HC2    C      .      .
 THO      CA     C      CB     .
 THO      HA     CA     .      .
 THO      N      CA     H      .
 THO      H2     N      .      .
 THO      H      N      .      .
 THO      CB     CA     CG2    .
 THO      HB     CB     .      .
 THO      OG1    CB     HG1    .
 THO      HG1    OG1    .      .
 THO      CG2    CB     HG21   .
 THO      HG23   CG2    .      .
 THO      HG22   CG2    .      .
 THO      HG21   CG2    .      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
 THO      N      CA        single      1.450    0.020
 THO      H      N         single      1.010    0.020
 THO      H2     N         single      1.010    0.020
 THO      CB     CA        single      1.524    0.020
 THO      CA     C         single      1.524    0.020
 THO      HA     CA        single      1.099    0.020
 THO      CG2    CB        single      1.524    0.020
 THO      OG1    CB        single      1.432    0.020
 THO      HB     CB        single      1.099    0.020
 THO      HG21   CG2       single      1.059    0.020
 THO      HG22   CG2       single      1.059    0.020
 THO      HG23   CG2       single      1.059    0.020
 THO      HG1    OG1       single      0.967    0.020
 THO      C      O         single      1.432    0.020
 THO      HC1    C         single      1.092    0.020
 THO      HC2    C         single      1.092    0.020
 THO      HO     O         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
 THO      HO     O      C       109.470    3.000
 THO      O      C      HC1     109.470    3.000
 THO      O      C      HC2     109.470    3.000
 THO      O      C      CA      109.470    3.000
 THO      HC1    C      HC2     107.900    3.000
 THO      HC1    C      CA      109.470    3.000
 THO      HC2    C      CA      109.470    3.000
 THO      C      CA     HA      108.340    3.000
 THO      C      CA     N       109.470    3.000
 THO      C      CA     CB      111.000    3.000
 THO      HA     CA     N       109.470    3.000
 THO      HA     CA     CB      108.340    3.000
 THO      N      CA     CB      109.470    3.000
 THO      CA     N      H2      120.000    3.000
 THO      CA     N      H       120.000    3.000
 THO      H2     N      H       120.000    3.000
 THO      CA     CB     HB      108.340    3.000
 THO      CA     CB     OG1     109.470    3.000
 THO      CA     CB     CG2     111.000    3.000
 THO      HB     CB     OG1     109.470    3.000
 THO      HB     CB     CG2     108.340    3.000
 THO      OG1    CB     CG2     109.470    3.000
 THO      CB     OG1    HG1     109.470    3.000
 THO      CB     CG2    HG23    109.470    3.000
 THO      CB     CG2    HG22    109.470    3.000
 THO      CB     CG2    HG21    109.470    3.000
 THO      HG23   CG2    HG22    109.470    3.000
 THO      HG23   CG2    HG21    109.470    3.000
 THO      HG22   CG2    HG21    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
 THO      var_1    HO     O      C      CA      -179.986   20.000   1
 THO      var_2    O      C      CA     CB      -179.952   20.000   3
 THO      var_3    C      CA     N      H        173.870   20.000   1
 THO      var_4    C      CA     CB     CG2     -180.000   20.000   3
 THO      var_5    CA     CB     OG1    HG1      -59.998   20.000   1
 THO      var_6    CA     CB     CG2    HG21     179.970   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
 THO      chir_01  CA     N      CB     C         negativ
 THO      chir_02  CB     CA     CG2    OG1       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
 THO      plan-1    N         0.020
 THO      plan-1    CA        0.000
 THO      plan-1    H         0.000
 THO      plan-1    H2        0.000
# ------------------------------------------------------
