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
THC      THC 'N-METHYLCARBONYLTHREONINE           ' M-peptide          21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_THC
#
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
 THC           OXT    O    OC       -0.500      0.000    0.000    0.000
 THC           C      C    C         0.000     -0.966   -0.705   -0.368
 THC           O      O    OC       -0.500     -0.952   -1.939   -0.165
 THC           CA     C    CH1       0.000     -2.145   -0.068   -1.055
 THC           HA     H    H         0.000     -3.054   -0.644   -0.831
 THC           CB     C    CH1       0.000     -1.909   -0.055   -2.566
 THC           HB     H    H         0.000     -1.788   -1.086   -2.927
 THC           CG2    C    CH3       0.000     -3.107    0.592   -3.264
 THC           HG23   H    H         0.000     -3.984    0.038   -3.050
 THC           HG22   H    H         0.000     -3.225    1.586   -2.917
 THC           HG21   H    H         0.000     -2.944    0.602   -4.311
 THC           OG1    O    OH1       0.000     -0.727    0.693   -2.858
 THC           HG1    H    H         0.000     -0.833    1.600   -2.540
 THC           N      N    NH1       0.000     -2.307    1.306   -0.575
 THC           H      H    H         0.000     -1.838    2.064   -1.049
 THC           CN     C    C         0.000     -3.081    1.558    0.498
 THC           ON     O    O         0.000     -3.647    0.648    1.065
 THC           CM     C    CH3       0.000     -3.248    2.972    0.992
 THC           HM3    H    H         0.000     -2.303    3.367    1.263
 THC           HM2    H    H         0.000     -3.672    3.568    0.226
 THC           HM1    H    H         0.000     -3.887    2.979    1.837
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
 THC      OXT    n/a    C      START
 THC      C      OXT    CA     .
 THC      O      C      .      .
 THC      CA     C      N      .
 THC      HA     CA     .      .
 THC      CB     CA     OG1    .
 THC      HB     CB     .      .
 THC      CG2    CB     HG21   .
 THC      HG23   CG2    .      .
 THC      HG22   CG2    .      .
 THC      HG21   CG2    .      .
 THC      OG1    CB     HG1    .
 THC      HG1    OG1    .      .
 THC      N      CA     CN     .
 THC      H      N      .      .
 THC      CN     N      CM     .
 THC      ON     CN     .      .
 THC      CM     CN     HM1    .
 THC      HM3    CM     .      .
 THC      HM2    CM     .      .
 THC      HM1    CM     .      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
 THC      CN     N         single      1.330    0.020
 THC      N      CA        single      1.450    0.020
 THC      H      N         single      1.010    0.020
 THC      ON     CN        double      1.220    0.020
 THC      CM     CN        single      1.500    0.020
 THC      HM1    CM        single      1.059    0.020
 THC      HM2    CM        single      1.059    0.020
 THC      HM3    CM        single      1.059    0.020
 THC      CB     CA        single      1.524    0.020
 THC      CA     C         single      1.500    0.020
 THC      HA     CA        single      1.099    0.020
 THC      OG1    CB        single      1.432    0.020
 THC      CG2    CB        single      1.524    0.020
 THC      HB     CB        single      1.099    0.020
 THC      HG1    OG1       single      0.967    0.020
 THC      HG21   CG2       single      1.059    0.020
 THC      HG22   CG2       single      1.059    0.020
 THC      HG23   CG2       single      1.059    0.020
 THC      O      C         deloc       1.250    0.020
 THC      C      OXT       deloc       1.250    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
 THC      OXT    C      O       123.000    3.000
 THC      OXT    C      CA      118.500    3.000
 THC      O      C      CA      118.500    3.000
 THC      C      CA     HA      108.810    3.000
 THC      C      CA     CB      109.470    3.000
 THC      C      CA     N       111.600    3.000
 THC      HA     CA     CB      108.340    3.000
 THC      HA     CA     N       108.550    3.000
 THC      CB     CA     N       110.000    3.000
 THC      CA     CB     HB      108.340    3.000
 THC      CA     CB     CG2     111.000    3.000
 THC      CA     CB     OG1     109.470    3.000
 THC      HB     CB     CG2     108.340    3.000
 THC      HB     CB     OG1     109.470    3.000
 THC      CG2    CB     OG1     109.470    3.000
 THC      CB     CG2    HG23    109.470    3.000
 THC      CB     CG2    HG22    109.470    3.000
 THC      CB     CG2    HG21    109.470    3.000
 THC      HG23   CG2    HG22    109.470    3.000
 THC      HG23   CG2    HG21    109.470    3.000
 THC      HG22   CG2    HG21    109.470    3.000
 THC      CB     OG1    HG1     109.470    3.000
 THC      CA     N      H       118.500    3.000
 THC      CA     N      CN      121.500    3.000
 THC      H      N      CN      120.000    3.000
 THC      N      CN     ON      123.000    3.000
 THC      N      CN     CM      116.500    3.000
 THC      ON     CN     CM      123.000    3.000
 THC      CN     CM     HM3     109.470    3.000
 THC      CN     CM     HM2     109.470    3.000
 THC      CN     CM     HM1     109.470    3.000
 THC      HM3    CM     HM2     109.470    3.000
 THC      HM3    CM     HM1     109.470    3.000
 THC      HM2    CM     HM1     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
 THC      var_1    OXT    C      CA     N        -29.970   20.000   3
 THC      var_2    C      CA     CB     OG1      -59.959   20.000   3
 THC      var_3    CA     CB     CG2    HG21     179.992   20.000   3
 THC      var_4    CA     CB     OG1    HG1      -60.004   20.000   1
 THC      var_5    C      CA     N      CN       -89.936   20.000   3
 THC      CONST_1  CA     N      CN     CM       180.000    0.000   0
 THC      var_6    N      CN     CM     HM1      179.949   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
 THC      chir_01  CA     N      CB     C         negativ
 THC      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
 THC      plan-1    N         0.020
 THC      plan-1    CN        0.020
 THC      plan-1    CA        0.020
 THC      plan-1    H         0.020
 THC      plan-2    CN        0.020
 THC      plan-2    N         0.020
 THC      plan-2    ON        0.020
 THC      plan-2    CM        0.020
 THC      plan-2    H         0.020
 THC      plan-3    C         0.020
 THC      plan-3    CA        0.020
 THC      plan-3    O         0.020
 THC      plan-3    OXT       0.020
# ------------------------------------------------------
