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
CME      CME 'S,S-(2-HYDROXYETHYL)THIOCYSTEINE    ' peptide            21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CME
#
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
 CME           N      N    NH2       0.000      0.000    0.000    0.000
 CME           HN1    H    H         0.000      0.613    0.265   -0.762
 CME           HN2    H    H         0.000      0.396   -0.187    0.914
 CME           CA     C    CH1       0.000     -1.449   -0.111   -0.217
 CME           HA     H    H         0.000     -1.761   -1.156   -0.083
 CME           CB     C    CH2       0.000     -2.185    0.773    0.791
 CME           HB2    H    H         0.000     -1.858    1.808    0.673
 CME           HB3    H    H         0.000     -1.958    0.434    1.804
 CME           SG     S    S2        0.000     -3.970    0.663    0.501
 CME           SD     S    S2        0.000     -4.346   -1.191    1.289
 CME           CE     C    CH2       0.000     -4.709   -0.737    3.006
 CME           HE2    H    H         0.000     -3.840   -0.239    3.441
 CME           HE3    H    H         0.000     -4.936   -1.638    3.580
 CME           CZ     C    CH2       0.000     -5.911    0.208    3.041
 CME           HZ2    H    H         0.000     -6.778   -0.292    2.604
 CME           HZ3    H    H         0.000     -5.682    1.107    2.466
 CME           OH     O    OH1       0.000     -6.198    0.566    4.394
 CME           HH     H    H         0.000     -6.958    1.164    4.414
 CME           C      C    C         0.000     -1.782    0.336   -1.616
 CME           O      O    OC       -0.500     -1.078    1.203   -2.180
 CME           OXT    O    OC       -0.500     -2.763   -0.158   -2.214
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
 CME      N      n/a    CA     START
 CME      HN1    N      .      .
 CME      HN2    N      .      .
 CME      CA     N      C      .
 CME      HA     CA     .      .
 CME      CB     CA     SG     .
 CME      HB2    CB     .      .
 CME      HB3    CB     .      .
 CME      SG     CB     SD     .
 CME      SD     SG     CE     .
 CME      CE     SD     CZ     .
 CME      HE2    CE     .      .
 CME      HE3    CE     .      .
 CME      CZ     CE     OH     .
 CME      HZ2    CZ     .      .
 CME      HZ3    CZ     .      .
 CME      OH     CZ     HH     .
 CME      HH     OH     .      .
 CME      C      CA     .      END
 CME      O      C      .      .
 CME      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
 CME      CA     N         single      1.450    0.020
 CME      CB     CA        single      1.524    0.020
 CME      C      CA        single      1.500    0.020
 CME      HA     CA        single      1.099    0.020
 CME      SG     CB        single      1.762    0.020
 CME      HB2    CB        single      1.092    0.020
 CME      HB3    CB        single      1.092    0.020
 CME      SD     SG        single      2.000    0.020
 CME      CE     SD        single      1.762    0.020
 CME      CZ     CE        single      1.524    0.020
 CME      HE2    CE        single      1.092    0.020
 CME      HE3    CE        single      1.092    0.020
 CME      OH     CZ        single      1.432    0.020
 CME      HZ2    CZ        single      1.092    0.020
 CME      HZ3    CZ        single      1.092    0.020
 CME      HH     OH        single      0.967    0.020
 CME      O      C         deloc       1.250    0.020
 CME      OXT    C         deloc       1.250    0.020
 CME      HN1    N         single      1.010    0.020
 CME      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
 CME      HN1    N      HN2     120.000    3.000
 CME      HN1    N      CA      120.000    3.000
 CME      HN2    N      CA      120.000    3.000
 CME      N      CA     HA      109.470    3.000
 CME      N      CA     CB      109.470    3.000
 CME      N      CA     C       109.470    3.000
 CME      HA     CA     CB      108.340    3.000
 CME      HA     CA     C       108.810    3.000
 CME      CB     CA     C       109.470    3.000
 CME      CA     CB     HB2     109.470    3.000
 CME      CA     CB     HB3     109.470    3.000
 CME      CA     CB     SG      109.500    3.000
 CME      HB2    CB     HB3     107.900    3.000
 CME      HB2    CB     SG      109.500    3.000
 CME      HB3    CB     SG      109.500    3.000
 CME      CB     SG     SD      100.004    3.000
 CME      SG     SD     CE      100.004    3.000
 CME      SD     CE     HE2     109.500    3.000
 CME      SD     CE     HE3     109.500    3.000
 CME      SD     CE     CZ      109.500    3.000
 CME      HE2    CE     HE3     107.900    3.000
 CME      HE2    CE     CZ      109.470    3.000
 CME      HE3    CE     CZ      109.470    3.000
 CME      CE     CZ     HZ2     109.470    3.000
 CME      CE     CZ     HZ3     109.470    3.000
 CME      CE     CZ     OH      109.470    3.000
 CME      HZ2    CZ     HZ3     107.900    3.000
 CME      HZ2    CZ     OH      109.470    3.000
 CME      HZ3    CZ     OH      109.470    3.000
 CME      CZ     OH     HH      109.470    3.000
 CME      CA     C      O       118.500    3.000
 CME      CA     C      OXT     118.500    3.000
 CME      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
 CME      var_1    HN2    N      CA     C        175.000   20.000   1
 CME      var_2    N      CA     CB     SG       178.821   20.000   3
 CME      var_3    CA     CB     SG     SD        75.070   20.000   1
 CME      var_4    CB     SG     SD     CE        90.023   20.000   1
 CME      var_5    SG     SD     CE     CZ        59.984   20.000   1
 CME      var_6    SD     CE     CZ     OH       179.977   20.000   3
 CME      var_7    CE     CZ     OH     HH       179.986   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
 CME      chir_01  CA     N      CB     C         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
 CME      plan-1    N         0.020
 CME      plan-1    CA        0.020
 CME      plan-1    HN1       0.020
 CME      plan-1    HN2       0.020
 CME      plan-2    C         0.020
 CME      plan-2    CA        0.020
 CME      plan-2    O         0.020
 CME      plan-2    OXT       0.020
# ------------------------------------------------------
