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
CMT      CMT 'O-METHYLCYSTEINE                    ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMT
#
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
 CMT           O      O    O        -0.500      0.000    0.000    0.000
 CMT           C      C    C         0.000     -0.773   -0.496   -0.849
 CMT           OXT    O    O2       -0.500     -0.311   -1.165   -1.800
 CMT           C1     C    CH3       0.000      1.155   -1.413   -1.988
 CMT           H13    H    H         0.000      1.676   -0.491   -2.098
 CMT           H12    H    H         0.000      1.555   -1.930   -1.146
 CMT           H11    H    H         0.000      1.323   -2.003   -2.858
 CMT           CA     C    CH1       0.000     -2.260   -0.290   -0.726
 CMT           HA     H    H         0.000     -2.787   -1.153   -1.156
 CMT           N      N    NH2       0.000     -2.620   -0.154    0.692
 CMT           H2     H    H         0.000     -1.923   -0.299    1.413
 CMT           H      H    H         0.000     -3.568    0.086    0.959
 CMT           CB     C    CH2       0.000     -2.663    0.979   -1.478
 CMT           HB2    H    H         0.000     -2.395    0.877   -2.532
 CMT           HB3    H    H         0.000     -2.138    1.836   -1.051
 CMT           SG     S    SH1       0.000     -4.454    1.228   -1.329
 CMT           HG     H    H         0.000     -4.499    2.346   -2.047
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
 CMT      O      n/a    C      START
 CMT      C      O      CA     .
 CMT      OXT    C      C1     .
 CMT      C1     OXT    H11    .
 CMT      H13    C1     .      .
 CMT      H12    C1     .      .
 CMT      H11    C1     .      .
 CMT      CA     C      CB     .
 CMT      HA     CA     .      .
 CMT      N      CA     H      .
 CMT      H2     N      .      .
 CMT      H      N      .      .
 CMT      CB     CA     SG     .
 CMT      HB2    CB     .      .
 CMT      HB3    CB     .      .
 CMT      SG     CB     HG     .
 CMT      HG     SG     .      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
 CMT      N      CA        single      1.450    0.020
 CMT      H      N         single      1.010    0.020
 CMT      H2     N         single      1.010    0.020
 CMT      CA     C         single      1.500    0.020
 CMT      CB     CA        single      1.524    0.020
 CMT      HA     CA        single      1.099    0.020
 CMT      C      O         deloc       1.220    0.020
 CMT      OXT    C         deloc       1.454    0.020
 CMT      SG     CB        single      1.810    0.020
 CMT      HB2    CB        single      1.092    0.020
 CMT      HB3    CB        single      1.092    0.020
 CMT      HG     SG        single      1.330    0.020
 CMT      C1     OXT       single      1.426    0.020
 CMT      H11    C1        single      1.059    0.020
 CMT      H12    C1        single      1.059    0.020
 CMT      H13    C1        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
 CMT      O      C      OXT     119.000    3.000
 CMT      O      C      CA      120.500    3.000
 CMT      OXT    C      CA      120.000    3.000
 CMT      C      OXT    C1      120.000    3.000
 CMT      OXT    C1     H13     109.470    3.000
 CMT      OXT    C1     H12     109.470    3.000
 CMT      OXT    C1     H11     109.470    3.000
 CMT      H13    C1     H12     109.470    3.000
 CMT      H13    C1     H11     109.470    3.000
 CMT      H12    C1     H11     109.470    3.000
 CMT      C      CA     HA      108.810    3.000
 CMT      C      CA     N       109.470    3.000
 CMT      C      CA     CB      109.470    3.000
 CMT      HA     CA     N       109.470    3.000
 CMT      HA     CA     CB      108.340    3.000
 CMT      N      CA     CB      109.470    3.000
 CMT      CA     N      H2      120.000    3.000
 CMT      CA     N      H       120.000    3.000
 CMT      H2     N      H       120.000    3.000
 CMT      CA     CB     HB2     109.470    3.000
 CMT      CA     CB     HB3     109.470    3.000
 CMT      CA     CB     SG      112.500    3.000
 CMT      HB2    CB     HB3     107.900    3.000
 CMT      HB2    CB     SG      109.470    3.000
 CMT      HB3    CB     SG      109.470    3.000
 CMT      CB     SG     HG       96.000    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
 CMT      var_1    O      C      OXT    C1        -0.057   20.000   1
 CMT      var_2    C      OXT    C1     H11     -179.947   20.000   1
 CMT      var_3    O      C      CA     CB        90.039   20.000   3
 CMT      var_4    C      CA     N      H        173.720   20.000   1
 CMT      var_5    C      CA     CB     SG      -179.968   20.000   3
 CMT      var_6    CA     CB     SG     HG      -179.959   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
 CMT      chir_01  CA     N      C      CB        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
 CMT      plan-1    N         0.020
 CMT      plan-1    CA        0.020
 CMT      plan-1    H         0.020
 CMT      plan-1    H2        0.020
 CMT      plan-2    C         0.020
 CMT      plan-2    CA        0.020
 CMT      plan-2    O         0.020
 CMT      plan-2    OXT       0.020
# ------------------------------------------------------
