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
CTH      CTH '4-CHLOROTHREONINE                   ' peptide            16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTH
#
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
 CTH           N      N    NH2       0.000      0.000    0.000    0.000
 CTH           HN1    H    H         0.000      0.587   -0.545    0.620
 CTH           HN2    H    H         0.000      0.333    0.223   -0.931
 CTH           CA     C    CH1       0.000     -1.321    0.463    0.446
 CTH           HA     H    H         0.000     -1.327    1.560    0.496
 CTH           CB     C    CH1       0.000     -2.386   -0.008   -0.545
 CTH           HB     H    H         0.000     -3.374    0.338   -0.211
 CTH           OG1    O    OH1       0.000     -2.378   -1.434   -0.611
 CTH           HG1    H    H         0.000     -1.509   -1.738   -0.905
 CTH           CG2    C    CH2       0.000     -2.085    0.569   -1.929
 CTH           HG23   H    H         0.000     -1.103    0.225   -2.259
 CTH           HG22   H    H         0.000     -2.090    1.659   -1.877
 CTH           CL2    CL   CL        0.000     -3.341    0.016   -3.098
 CTH           C      C    C         0.000     -1.617   -0.105    1.810
 CTH           O      O    OC       -0.500     -1.140   -1.213    2.144
 CTH           OXT    O    OC       -0.500     -2.340    0.531    2.608
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
 CTH      N      n/a    CA     START
 CTH      HN1    N      .      .
 CTH      HN2    N      .      .
 CTH      CA     N      C      .
 CTH      HA     CA     .      .
 CTH      CB     CA     CG2    .
 CTH      HB     CB     .      .
 CTH      OG1    CB     HG1    .
 CTH      HG1    OG1    .      .
 CTH      CG2    CB     CL2    .
 CTH      HG23   CG2    .      .
 CTH      HG22   CG2    .      .
 CTH      CL2    CG2    .      .
 CTH      C      CA     .      END
 CTH      O      C      .      .
 CTH      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
 CTH      CA     N         single      1.450    0.020
 CTH      C      CA        single      1.500    0.020
 CTH      CB     CA        single      1.524    0.020
 CTH      HA     CA        single      1.099    0.020
 CTH      O      C         deloc       1.250    0.020
 CTH      OXT    C         deloc       1.250    0.020
 CTH      CG2    CB        single      1.524    0.020
 CTH      OG1    CB        single      1.432    0.020
 CTH      HB     CB        single      1.099    0.020
 CTH      CL2    CG2       single      1.790    0.020
 CTH      HG22   CG2       single      1.092    0.020
 CTH      HG23   CG2       single      1.092    0.020
 CTH      HG1    OG1       single      0.967    0.020
 CTH      HN1    N         single      1.010    0.020
 CTH      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
 CTH      HN1    N      HN2     120.000    3.000
 CTH      HN1    N      CA      120.000    3.000
 CTH      HN2    N      CA      120.000    3.000
 CTH      N      CA     HA      109.470    3.000
 CTH      N      CA     CB      109.470    3.000
 CTH      N      CA     C       109.470    3.000
 CTH      HA     CA     CB      108.340    3.000
 CTH      HA     CA     C       108.810    3.000
 CTH      CB     CA     C       109.470    3.000
 CTH      CA     CB     HB      108.340    3.000
 CTH      CA     CB     OG1     109.470    3.000
 CTH      CA     CB     CG2     111.000    3.000
 CTH      HB     CB     OG1     109.470    3.000
 CTH      HB     CB     CG2     108.340    3.000
 CTH      OG1    CB     CG2     109.470    3.000
 CTH      CB     OG1    HG1     109.470    3.000
 CTH      CB     CG2    HG23    109.470    3.000
 CTH      CB     CG2    HG22    109.470    3.000
 CTH      CB     CG2    CL2     109.500    3.000
 CTH      HG23   CG2    HG22    107.900    3.000
 CTH      HG23   CG2    CL2     109.500    3.000
 CTH      HG22   CG2    CL2     109.500    3.000
 CTH      CA     C      O       118.500    3.000
 CTH      CA     C      OXT     118.500    3.000
 CTH      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
 CTH      var_1    HN2    N      CA     C        175.000   20.000   1
 CTH      var_2    N      CA     CB     CG2      -60.039   20.000   3
 CTH      var_3    CA     CB     OG1    HG1      -60.018   20.000   1
 CTH      var_4    CA     CB     CG2    CL2     -179.960   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
 CTH      chir_01  CA     N      C      CB        positiv
 CTH      chir_02  CB     CA     CG2    OG1       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
 CTH      plan-1    N         0.020
 CTH      plan-1    CA        0.020
 CTH      plan-1    HN1       0.020
 CTH      plan-1    HN2       0.020
 CTH      plan-2    C         0.020
 CTH      plan-2    CA        0.020
 CTH      plan-2    O         0.020
 CTH      plan-2    OXT       0.020
# ------------------------------------------------------
