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
TH5      TH5 'O-acetyl-L-threonine                ' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH5
#
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
 TH5           OXT    O    OC       -0.500      0.000    0.000    0.000
 TH5           C      C    C         0.000     -1.042    0.217   -0.658
 TH5           O      O    OC       -0.500     -1.059    1.123   -1.521
 TH5           CA     C    CH1       0.000     -2.274   -0.614   -0.413
 TH5           HA     H    H         0.000     -2.761   -0.840   -1.373
 TH5           N      N    NH2       0.000     -1.895   -1.868    0.251
 TH5           HN2    H    H         0.000     -2.094   -2.760   -0.187
 TH5           HN1    H    H         0.000     -1.433   -1.850    1.153
 TH5           CB     C    CH1       0.000     -3.244    0.163    0.480
 TH5           HB     H    H         0.000     -3.610    1.037   -0.078
 TH5           CG2    C    CH3       0.000     -4.438   -0.727    0.831
 TH5           HG23   H    H         0.000     -5.111   -0.190    1.448
 TH5           HG22   H    H         0.000     -4.934   -1.020   -0.058
 TH5           HG21   H    H         0.000     -4.099   -1.588    1.346
 TH5           OG1    O    O2       -0.500     -2.592    0.641    1.738
 TH5           CAH    C    C         0.000     -2.978    1.700    2.282
 TH5           OAD    O    O        -0.500     -3.910    2.360    1.772
 TH5           CAA    C    CH3       0.000     -2.319    2.179    3.550
 TH5           HAA3   H    H         0.000     -2.434    1.448    4.308
 TH5           HAA2   H    H         0.000     -1.288    2.344    3.373
 TH5           HAA1   H    H         0.000     -2.772    3.085    3.864
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
 TH5      OXT    n/a    C      START
 TH5      C      OXT    CA     .
 TH5      O      C      .      .
 TH5      CA     C      CB     .
 TH5      HA     CA     .      .
 TH5      N      CA     HN1    .
 TH5      HN2    N      .      .
 TH5      HN1    N      .      .
 TH5      CB     CA     OG1    .
 TH5      HB     CB     .      .
 TH5      CG2    CB     HG21   .
 TH5      HG23   CG2    .      .
 TH5      HG22   CG2    .      .
 TH5      HG21   CG2    .      .
 TH5      OG1    CB     CAH    .
 TH5      CAH    OG1    CAA    .
 TH5      OAD    CAH    .      .
 TH5      CAA    CAH    HAA1   .
 TH5      HAA3   CAA    .      .
 TH5      HAA2   CAA    .      .
 TH5      HAA1   CAA    .      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
 TH5      CAA    CAH       single      1.500    0.020
 TH5      OAD    CAH       deloc       1.220    0.020
 TH5      CAH    OG1       deloc       1.454    0.020
 TH5      OG1    CB        single      1.426    0.020
 TH5      CG2    CB        single      1.524    0.020
 TH5      CB     CA        single      1.524    0.020
 TH5      CA     C         single      1.500    0.020
 TH5      N      CA        single      1.450    0.020
 TH5      O      C         deloc       1.250    0.020
 TH5      C      OXT       deloc       1.250    0.020
 TH5      HAA1   CAA       single      1.059    0.020
 TH5      HAA2   CAA       single      1.059    0.020
 TH5      HAA3   CAA       single      1.059    0.020
 TH5      HB     CB        single      1.099    0.020
 TH5      HG21   CG2       single      1.059    0.020
 TH5      HG22   CG2       single      1.059    0.020
 TH5      HG23   CG2       single      1.059    0.020
 TH5      HA     CA        single      1.099    0.020
 TH5      HN1    N         single      1.010    0.020
 TH5      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
 TH5      OXT    C      O       123.000    3.000
 TH5      OXT    C      CA      118.500    3.000
 TH5      O      C      CA      118.500    3.000
 TH5      C      CA     HA      108.810    3.000
 TH5      C      CA     N       109.470    3.000
 TH5      C      CA     CB      109.470    3.000
 TH5      HA     CA     N       109.470    3.000
 TH5      HA     CA     CB      108.340    3.000
 TH5      N      CA     CB      109.470    3.000
 TH5      CA     N      HN2     120.000    3.000
 TH5      CA     N      HN1     120.000    3.000
 TH5      HN2    N      HN1     120.000    3.000
 TH5      CA     CB     HB      108.340    3.000
 TH5      CA     CB     CG2     111.000    3.000
 TH5      CA     CB     OG1     109.470    3.000
 TH5      HB     CB     CG2     108.340    3.000
 TH5      HB     CB     OG1     109.470    3.000
 TH5      CG2    CB     OG1     109.470    3.000
 TH5      CB     CG2    HG23    109.470    3.000
 TH5      CB     CG2    HG22    109.470    3.000
 TH5      CB     CG2    HG21    109.470    3.000
 TH5      HG23   CG2    HG22    109.470    3.000
 TH5      HG23   CG2    HG21    109.470    3.000
 TH5      HG22   CG2    HG21    109.470    3.000
 TH5      CB     OG1    CAH     111.800    3.000
 TH5      OG1    CAH    OAD     119.000    3.000
 TH5      OG1    CAH    CAA     120.000    3.000
 TH5      OAD    CAH    CAA     123.000    3.000
 TH5      CAH    CAA    HAA3    109.470    3.000
 TH5      CAH    CAA    HAA2    109.470    3.000
 TH5      CAH    CAA    HAA1    109.470    3.000
 TH5      HAA3   CAA    HAA2    109.470    3.000
 TH5      HAA3   CAA    HAA1    109.470    3.000
 TH5      HAA2   CAA    HAA1    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
 TH5      var_1    OXT    C      CA     CB        99.993   20.000   3
 TH5      var_2    C      CA     N      HN1       59.988   20.000   1
 TH5      var_3    C      CA     CB     OG1      -53.317   20.000   3
 TH5      var_4    CA     CB     CG2    HG21      60.070   20.000   3
 TH5      var_5    CA     CB     OG1    CAH      149.383   20.000   1
 TH5      var_6    CB     OG1    CAH    CAA     -179.993   20.000   1
 TH5      var_7    OG1    CAH    CAA    HAA1     180.000   20.000   1
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
 TH5      chir_01  CB     OG1    CG2    CA        positiv
 TH5      chir_02  CA     CB     C      N         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
 TH5      plan-1    CAH       0.020
 TH5      plan-1    CAA       0.020
 TH5      plan-1    OAD       0.020
 TH5      plan-1    OG1       0.020
 TH5      plan-2    C         0.020
 TH5      plan-2    CA        0.020
 TH5      plan-2    O         0.020
 TH5      plan-2    OXT       0.020
 TH5      plan-3    N         0.020
 TH5      plan-3    CA        0.020
 TH5      plan-3    HN1       0.020
 TH5      plan-3    HN2       0.020
# ------------------------------------------------------
