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
DTH      DTH 'D-THREONINE                         ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTH
#
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
 DTH           N      N    NH2       0.000      0.000    0.000    0.000
 DTH           HN1    H    H         0.000     -0.053   -0.904    0.455
 DTH           HN2    H    H         0.000      0.907    0.422   -0.161
 DTH           CA     C    CH1       0.000     -1.226    0.691   -0.423
 DTH           HA     H    H         0.000     -1.161    0.930   -1.494
 DTH           CB     C    CH1       0.000     -1.386    1.984    0.380
 DTH           HB     H    H         0.000     -2.303    2.500    0.063
 DTH           OG1    O    OH1       0.000     -1.470    1.672    1.772
 DTH           HG1    H    H         0.000     -1.572    2.490    2.279
 DTH           CG2    C    CH3       0.000     -0.179    2.890    0.132
 DTH           HG23   H    H         0.000      0.706    2.393    0.436
 DTH           HG22   H    H         0.000     -0.115    3.122   -0.900
 DTH           HG21   H    H         0.000     -0.288    3.786    0.688
 DTH           C      C    C         0.000     -2.415   -0.202   -0.179
 DTH           O      O    OC       -0.500     -2.329   -1.152    0.631
 DTH           OXT    O    OC       -0.500     -3.489    0.006   -0.786
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
 DTH      N      n/a    CA     START
 DTH      HN1    N      .      .
 DTH      HN2    N      .      .
 DTH      CA     N      C      .
 DTH      HA     CA     .      .
 DTH      CB     CA     CG2    .
 DTH      HB     CB     .      .
 DTH      OG1    CB     HG1    .
 DTH      HG1    OG1    .      .
 DTH      CG2    CB     HG21   .
 DTH      HG23   CG2    .      .
 DTH      HG22   CG2    .      .
 DTH      HG21   CG2    .      .
 DTH      C      CA     .      END
 DTH      O      C      .      .
 DTH      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
 DTH      CA     N         single      1.450    0.020
 DTH      CB     CA        single      1.524    0.020
 DTH      C      CA        single      1.500    0.020
 DTH      HA     CA        single      1.099    0.020
 DTH      CG2    CB        single      1.524    0.020
 DTH      OG1    CB        single      1.432    0.020
 DTH      HB     CB        single      1.099    0.020
 DTH      HG21   CG2       single      1.059    0.020
 DTH      HG22   CG2       single      1.059    0.020
 DTH      HG23   CG2       single      1.059    0.020
 DTH      HG1    OG1       single      0.967    0.020
 DTH      O      C         deloc       1.250    0.020
 DTH      OXT    C         deloc       1.250    0.020
 DTH      HN1    N         single      1.010    0.020
 DTH      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
 DTH      HN1    N      HN2     120.000    3.000
 DTH      HN1    N      CA      120.000    3.000
 DTH      HN2    N      CA      120.000    3.000
 DTH      N      CA     HA      109.470    3.000
 DTH      N      CA     CB      109.470    3.000
 DTH      N      CA     C       109.470    3.000
 DTH      HA     CA     CB      108.340    3.000
 DTH      HA     CA     C       108.810    3.000
 DTH      CB     CA     C       109.470    3.000
 DTH      CA     CB     HB      108.340    3.000
 DTH      CA     CB     OG1     109.470    3.000
 DTH      CA     CB     CG2     111.000    3.000
 DTH      HB     CB     OG1     109.470    3.000
 DTH      HB     CB     CG2     108.340    3.000
 DTH      OG1    CB     CG2     109.470    3.000
 DTH      CB     OG1    HG1     109.470    3.000
 DTH      CB     CG2    HG23    109.470    3.000
 DTH      CB     CG2    HG22    109.470    3.000
 DTH      CB     CG2    HG21    109.470    3.000
 DTH      HG23   CG2    HG22    109.470    3.000
 DTH      HG23   CG2    HG21    109.470    3.000
 DTH      HG22   CG2    HG21    109.470    3.000
 DTH      CA     C      O       118.500    3.000
 DTH      CA     C      OXT     118.500    3.000
 DTH      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
 DTH      var_1    HN2    N      CA     C        175.000   20.000   1
 DTH      var_2    N      CA     CB     CG2       59.999   20.000   3
 DTH      var_3    CA     CB     OG1    HG1     -179.995   20.000   1
 DTH      var_4    CA     CB     CG2    HG21    -179.955   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
 DTH      chir_01  CA     N      CB     C         positiv
 DTH      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
 DTH      plan-1    N         0.020
 DTH      plan-1    CA        0.020
 DTH      plan-1    HN1       0.020
 DTH      plan-1    HN2       0.020
 DTH      plan-2    C         0.020
 DTH      plan-2    CA        0.020
 DTH      plan-2    O         0.020
 DTH      plan-2    OXT       0.020
# ------------------------------------------------------
