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
2TL      2TL 'D-allothreonine                     ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2TL
#
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
 2TL           N      N    NH2       0.000      0.000    0.000    0.000
 2TL           HN1    H    H         0.000     -0.028    0.985   -0.236
 2TL           HN2    H    H         0.000      0.896   -0.461    0.103
 2TL           CA     C    CH1       0.000     -1.247   -0.752    0.190
 2TL           HA     H    H         0.000     -1.238   -1.233    1.178
 2TL           CB     C    CH1       0.000     -1.369   -1.821   -0.897
 2TL           HB     H    H         0.000     -1.379   -1.340   -1.885
 2TL           CG2    C    CH3       0.000     -0.178   -2.777   -0.807
 2TL           HG23   H    H         0.000     -0.260   -3.518   -1.560
 2TL           HG22   H    H         0.000      0.722   -2.236   -0.944
 2TL           HG21   H    H         0.000     -0.168   -3.242    0.145
 2TL           OG1    O    OH1       0.000     -2.582   -2.553   -0.712
 2TL           HG1    H    H         0.000     -2.573   -2.975    0.157
 2TL           C      C    C         0.000     -2.420    0.190    0.101
 2TL           O      O    OC       -0.500     -2.290    1.299   -0.462
 2TL           OXT    O    OC       -0.500     -3.524   -0.137    0.590
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
 2TL      N      n/a    CA     START
 2TL      HN1    N      .      .
 2TL      HN2    N      .      .
 2TL      CA     N      C      .
 2TL      HA     CA     .      .
 2TL      CB     CA     OG1    .
 2TL      HB     CB     .      .
 2TL      CG2    CB     HG21   .
 2TL      HG23   CG2    .      .
 2TL      HG22   CG2    .      .
 2TL      HG21   CG2    .      .
 2TL      OG1    CB     HG1    .
 2TL      HG1    OG1    .      .
 2TL      C      CA     .      END
 2TL      O      C      .      .
 2TL      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
 2TL      CA     N         single      1.450    0.020
 2TL      CB     CA        single      1.524    0.020
 2TL      C      CA        single      1.500    0.020
 2TL      OG1    CB        single      1.432    0.020
 2TL      CG2    CB        single      1.524    0.020
 2TL      O      C         deloc       1.250    0.020
 2TL      OXT    C         deloc       1.250    0.020
 2TL      HA     CA        single      1.099    0.020
 2TL      HB     CB        single      1.099    0.020
 2TL      HG1    OG1       single      0.967    0.020
 2TL      HG21   CG2       single      1.059    0.020
 2TL      HG22   CG2       single      1.059    0.020
 2TL      HG23   CG2       single      1.059    0.020
 2TL      HN1    N         single      1.010    0.020
 2TL      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
 2TL      HN1    N      HN2     120.000    3.000
 2TL      HN1    N      CA      120.000    3.000
 2TL      HN2    N      CA      120.000    3.000
 2TL      N      CA     HA      109.470    3.000
 2TL      N      CA     CB      109.470    3.000
 2TL      N      CA     C       109.470    3.000
 2TL      HA     CA     CB      108.340    3.000
 2TL      HA     CA     C       108.810    3.000
 2TL      CB     CA     C       109.470    3.000
 2TL      CA     CB     HB      108.340    3.000
 2TL      CA     CB     CG2     111.000    3.000
 2TL      CA     CB     OG1     109.470    3.000
 2TL      HB     CB     CG2     108.340    3.000
 2TL      HB     CB     OG1     109.470    3.000
 2TL      CG2    CB     OG1     109.470    3.000
 2TL      CB     CG2    HG23    109.470    3.000
 2TL      CB     CG2    HG22    109.470    3.000
 2TL      CB     CG2    HG21    109.470    3.000
 2TL      HG23   CG2    HG22    109.470    3.000
 2TL      HG23   CG2    HG21    109.470    3.000
 2TL      HG22   CG2    HG21    109.470    3.000
 2TL      CB     OG1    HG1     109.470    3.000
 2TL      CA     C      O       118.500    3.000
 2TL      CA     C      OXT     118.500    3.000
 2TL      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
 2TL      var_1    HN2    N      CA     C        175.000   20.000   1
 2TL      var_2    N      CA     CB     OG1      179.996   20.000   3
 2TL      var_3    CA     CB     CG2    HG21      60.030   20.000   3
 2TL      var_4    CA     CB     OG1    HG1      -59.947   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
 2TL      chir_01  CA     N      CB     C         positiv
 2TL      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
 2TL      plan-1    N         0.020
 2TL      plan-1    CA        0.020
 2TL      plan-1    HN1       0.020
 2TL      plan-1    HN2       0.020
 2TL      plan-2    C         0.020
 2TL      plan-2    CA        0.020
 2TL      plan-2    O         0.020
 2TL      plan-2    OXT       0.020
# ------------------------------------------------------
