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
TH6      TH6 '4-HYDROXY-L-THREONINE               ' peptide            17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TH6
#
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
 TH6           N      N    NH2       0.000      0.000    0.000    0.000
 TH6           HN1    H    H         0.000      0.763   -0.230   -0.625
 TH6           HN2    H    H         0.000     -0.051    0.929    0.400
 TH6           CA     C    CH1       0.000     -1.022   -1.004    0.323
 TH6           HA     H    H         0.000     -0.968   -1.252    1.392
 TH6           CB     C    CH1       0.000     -2.409   -0.443    0.000
 TH6           HB     H    H         0.000     -3.178   -1.158    0.325
 TH6           OB1    O    OH1       0.000     -2.520   -0.231   -1.409
 TH6           HB1    H    H         0.000     -1.844    0.398   -1.695
 TH6           CG     C    CH2       0.000     -2.605    0.885    0.733
 TH6           HG1C   H    H         0.000     -1.897    1.622    0.347
 TH6           HG2C   H    H         0.000     -2.431    0.740    1.801
 TH6           OG1    O    OH1       0.000     -3.940    1.351    0.526
 TH6           HG1    H    H         0.000     -4.063    2.191    0.989
 TH6           C      C    C         0.000     -0.780   -2.247   -0.493
 TH6           O      O    OC       -0.500     -0.088   -2.189   -1.533
 TH6           OXT    O    OC       -0.500     -1.273   -3.339   -0.131
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
 TH6      N      n/a    CA     START
 TH6      HN1    N      .      .
 TH6      HN2    N      .      .
 TH6      CA     N      C      .
 TH6      HA     CA     .      .
 TH6      CB     CA     CG     .
 TH6      HB     CB     .      .
 TH6      OB1    CB     HB1    .
 TH6      HB1    OB1    .      .
 TH6      CG     CB     OG1    .
 TH6      HG1C   CG     .      .
 TH6      HG2C   CG     .      .
 TH6      OG1    CG     HG1    .
 TH6      HG1    OG1    .      .
 TH6      C      CA     .      END
 TH6      O      C      .      .
 TH6      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
 TH6      CA     N         single      1.450    0.020
 TH6      CB     CA        single      1.524    0.020
 TH6      C      CA        single      1.500    0.020
 TH6      OB1    CB        single      1.432    0.020
 TH6      CG     CB        single      1.524    0.020
 TH6      OG1    CG        single      1.432    0.020
 TH6      O      C         deloc       1.250    0.020
 TH6      OXT    C         deloc       1.250    0.020
 TH6      HA     CA        single      1.099    0.020
 TH6      HB     CB        single      1.099    0.020
 TH6      HB1    OB1       single      0.967    0.020
 TH6      HG1C   CG        single      1.092    0.020
 TH6      HG2C   CG        single      1.092    0.020
 TH6      HG1    OG1       single      0.967    0.020
 TH6      HN1    N         single      1.010    0.020
 TH6      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
 TH6      HN1    N      HN2     120.000    3.000
 TH6      HN1    N      CA      120.000    3.000
 TH6      HN2    N      CA      120.000    3.000
 TH6      N      CA     HA      109.470    3.000
 TH6      N      CA     CB      109.470    3.000
 TH6      N      CA     C       109.470    3.000
 TH6      HA     CA     CB      108.340    3.000
 TH6      HA     CA     C       108.810    3.000
 TH6      CB     CA     C       109.470    3.000
 TH6      CA     CB     HB      108.340    3.000
 TH6      CA     CB     OB1     109.470    3.000
 TH6      CA     CB     CG      111.000    3.000
 TH6      HB     CB     OB1     109.470    3.000
 TH6      HB     CB     CG      108.340    3.000
 TH6      OB1    CB     CG      109.470    3.000
 TH6      CB     OB1    HB1     109.470    3.000
 TH6      CB     CG     HG1C    109.470    3.000
 TH6      CB     CG     HG2C    109.470    3.000
 TH6      CB     CG     OG1     109.470    3.000
 TH6      HG1C   CG     HG2C    107.900    3.000
 TH6      HG1C   CG     OG1     109.470    3.000
 TH6      HG2C   CG     OG1     109.470    3.000
 TH6      CG     OG1    HG1     109.470    3.000
 TH6      CA     C      O       118.500    3.000
 TH6      CA     C      OXT     118.500    3.000
 TH6      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
 TH6      var_1    HN2    N      CA     C        175.000   20.000   1
 TH6      var_2    N      CA     CB     CG       -54.983   20.000   3
 TH6      var_3    CA     CB     OB1    HB1      -60.067   20.000   1
 TH6      var_4    CA     CB     CG     OG1     -174.984   20.000   3
 TH6      var_5    CB     CG     OG1    HG1     -179.981   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
 TH6      chir_01  CA     N      CB     C         negativ
 TH6      chir_02  CB     CA     OB1    CG        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
 TH6      plan-1    N         0.020
 TH6      plan-1    CA        0.020
 TH6      plan-1    HN1       0.020
 TH6      plan-1    HN2       0.020
 TH6      plan-2    C         0.020
 TH6      plan-2    CA        0.020
 TH6      plan-2    O         0.020
 TH6      plan-2    OXT       0.020
# ------------------------------------------------------
