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
OTH      OTH 'N,O-dimethyl-L-threonine            ' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OTH
#
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
 OTH           OXT    O    OC       -0.500      0.000    0.000    0.000
 OTH           C      C    C         0.000     -0.945    0.350   -0.741
 OTH           O      O    OC       -0.500     -0.974   -0.022   -1.935
 OTH           CA     C    CH1       0.000     -2.049    1.219   -0.196
 OTH           HA     H    H         0.000     -1.625    1.953    0.504
 OTH           N      N    NH1       0.000     -2.710    1.923   -1.302
 OTH           H2     H    H         0.000     -3.560    1.613   -1.751
 OTH           C24    C    CH3       0.000     -1.971    3.138   -1.670
 OTH           H24B   H    H         0.000     -1.016    2.875   -2.049
 OTH           H24A   H    H         0.000     -2.507    3.672   -2.414
 OTH           H24    H    H         0.000     -1.849    3.756   -0.816
 OTH           CB     C    CH1       0.000     -3.070    0.347    0.537
 OTH           HB     H    H         0.000     -2.577   -0.173    1.371
 OTH           CG2    C    CH3       0.000     -4.197    1.229    1.081
 OTH           HG3    H    H         0.000     -4.905    0.626    1.589
 OTH           HG2    H    H         0.000     -3.796    1.942    1.754
 OTH           HG1    H    H         0.000     -4.673    1.731    0.279
 OTH           OG1    O    O2        0.000     -3.613   -0.614   -0.370
 OTH           C22    C    CH3       0.000     -4.010   -1.839    0.249
 OTH           H22B   H    H         0.000     -4.753   -1.642    0.978
 OTH           H22A   H    H         0.000     -4.399   -2.496   -0.484
 OTH           H22    H    H         0.000     -3.171   -2.287    0.715
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
 OTH      OXT    n/a    C      START
 OTH      C      OXT    CA     .
 OTH      O      C      .      .
 OTH      CA     C      CB     .
 OTH      HA     CA     .      .
 OTH      N      CA     C24    .
 OTH      H2     N      .      .
 OTH      C24    N      H24    .
 OTH      H24B   C24    .      .
 OTH      H24A   C24    .      .
 OTH      H24    C24    .      .
 OTH      CB     CA     OG1    .
 OTH      HB     CB     .      .
 OTH      CG2    CB     HG1    .
 OTH      HG3    CG2    .      .
 OTH      HG2    CG2    .      .
 OTH      HG1    CG2    .      .
 OTH      OG1    CB     C22    .
 OTH      C22    OG1    H22    .
 OTH      H22B   C22    .      .
 OTH      H22A   C22    .      .
 OTH      H22    C22    .      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
 OTH      N      CA        single      1.450    0.020
 OTH      C24    N         single      1.450    0.020
 OTH      H2     N         single      1.010    0.020
 OTH      CA     C         single      1.500    0.020
 OTH      O      C         deloc       1.250    0.020
 OTH      C      OXT       deloc       1.250    0.020
 OTH      CB     CA        single      1.524    0.020
 OTH      HA     CA        single      1.099    0.020
 OTH      OG1    CB        single      1.426    0.020
 OTH      C22    OG1       single      1.426    0.020
 OTH      CG2    CB        single      1.524    0.020
 OTH      HB     CB        single      1.099    0.020
 OTH      H22    C22       single      1.059    0.020
 OTH      H22A   C22       single      1.059    0.020
 OTH      H22B   C22       single      1.059    0.020
 OTH      HG1    CG2       single      1.059    0.020
 OTH      HG2    CG2       single      1.059    0.020
 OTH      HG3    CG2       single      1.059    0.020
 OTH      H24    C24       single      1.059    0.020
 OTH      H24A   C24       single      1.059    0.020
 OTH      H24B   C24       single      1.059    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
 OTH      OXT    C      O       123.000    3.000
 OTH      OXT    C      CA      118.500    3.000
 OTH      O      C      CA      118.500    3.000
 OTH      C      CA     HA      108.810    3.000
 OTH      C      CA     N       111.600    3.000
 OTH      C      CA     CB      109.470    3.000
 OTH      HA     CA     N       108.550    3.000
 OTH      HA     CA     CB      108.340    3.000
 OTH      N      CA     CB      110.000    3.000
 OTH      CA     N      H2      118.500    3.000
 OTH      CA     N      C24     120.000    3.000
 OTH      H2     N      C24     118.500    3.000
 OTH      N      C24    H24B    109.470    3.000
 OTH      N      C24    H24A    109.470    3.000
 OTH      N      C24    H24     109.470    3.000
 OTH      H24B   C24    H24A    109.470    3.000
 OTH      H24B   C24    H24     109.470    3.000
 OTH      H24A   C24    H24     109.470    3.000
 OTH      CA     CB     HB      108.340    3.000
 OTH      CA     CB     CG2     111.000    3.000
 OTH      CA     CB     OG1     109.470    3.000
 OTH      HB     CB     CG2     108.340    3.000
 OTH      HB     CB     OG1     109.470    3.000
 OTH      CG2    CB     OG1     109.470    3.000
 OTH      CB     CG2    HG3     109.470    3.000
 OTH      CB     CG2    HG2     109.470    3.000
 OTH      CB     CG2    HG1     109.470    3.000
 OTH      HG3    CG2    HG2     109.470    3.000
 OTH      HG3    CG2    HG1     109.470    3.000
 OTH      HG2    CG2    HG1     109.470    3.000
 OTH      CB     OG1    C22     111.800    3.000
 OTH      OG1    C22    H22B    109.470    3.000
 OTH      OG1    C22    H22A    109.470    3.000
 OTH      OG1    C22    H22     109.470    3.000
 OTH      H22B   C22    H22A    109.470    3.000
 OTH      H22B   C22    H22     109.470    3.000
 OTH      H22A   C22    H22     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
 OTH      var_1    OXT    C      CA     CB       -82.526   20.000   3
 OTH      var_2    C      CA     N      C24      -83.350   20.000   3
 OTH      var_3    CA     N      C24    H24      -55.335   20.000   1
 OTH      var_4    C      CA     CB     OG1      -59.556   20.000   3
 OTH      var_5    CA     CB     CG2    HG1       59.994   20.000   3
 OTH      var_6    CA     CB     OG1    C22      150.026   20.000   1
 OTH      var_7    CB     OG1    C22    H22      -59.983   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
 OTH      chir_01  CA     N      C      CB        positiv
 OTH      chir_02  CB     CA     OG1    CG2       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
 OTH      plan-1    N         0.020
 OTH      plan-1    CA        0.020
 OTH      plan-1    C24       0.020
 OTH      plan-1    H2        0.020
 OTH      plan-2    C         0.020
 OTH      plan-2    CA        0.020
 OTH      plan-2    O         0.020
 OTH      plan-2    OXT       0.020
# ------------------------------------------------------
