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
SCH      SCH 'S-METHYL-THIO-CYSTEINE              ' peptide            17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCH
#
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
 SCH           N      N    NH2       0.000      0.000    0.000    0.000
 SCH           HN1    H    H         0.000      0.779    0.580   -0.288
 SCH           HN2    H    H         0.000     -0.534    0.258    0.822
 SCH           CA     C    CH1       0.000     -0.352   -1.203   -0.766
 SCH           HA     H    H         0.000     -0.190   -2.094   -0.143
 SCH           CB     C    CH2       0.000     -1.823   -1.132   -1.180
 SCH           HB2    H    H         0.000     -2.083   -2.026   -1.750
 SCH           HB3    H    H         0.000     -1.983   -0.248   -1.800
 SCH           SG     S    S2        0.000     -2.864   -1.032    0.301
 SCH           SD     S    S2        0.000     -2.466    0.846    1.019
 SCH           CE     C    CH3       0.000     -3.607    1.894    0.075
 SCH           HE3    H    H         0.000     -4.610    1.595    0.257
 SCH           HE2    H    H         0.000     -3.492    2.910    0.364
 SCH           HE1    H    H         0.000     -3.405    1.807   -0.965
 SCH           C      C    C         0.000      0.514   -1.286   -1.997
 SCH           O      O    OC       -0.500      1.086   -0.261   -2.429
 SCH           OXT    O    OC       -0.500      0.659   -2.380   -2.586
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
 SCH      N      n/a    CA     START
 SCH      HN1    N      .      .
 SCH      HN2    N      .      .
 SCH      CA     N      C      .
 SCH      HA     CA     .      .
 SCH      CB     CA     SG     .
 SCH      HB2    CB     .      .
 SCH      HB3    CB     .      .
 SCH      SG     CB     SD     .
 SCH      SD     SG     CE     .
 SCH      CE     SD     HE1    .
 SCH      HE3    CE     .      .
 SCH      HE2    CE     .      .
 SCH      HE1    CE     .      .
 SCH      C      CA     .      END
 SCH      O      C      .      .
 SCH      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
 SCH      CA     N         single      1.450    0.020
 SCH      CB     CA        single      1.524    0.020
 SCH      C      CA        single      1.500    0.020
 SCH      HA     CA        single      1.099    0.020
 SCH      SG     CB        single      1.762    0.020
 SCH      HB2    CB        single      1.092    0.020
 SCH      HB3    CB        single      1.092    0.020
 SCH      SD     SG        single      2.000    0.020
 SCH      CE     SD        single      1.762    0.020
 SCH      HE1    CE        single      1.059    0.020
 SCH      HE2    CE        single      1.059    0.020
 SCH      HE3    CE        single      1.059    0.020
 SCH      O      C         deloc       1.250    0.020
 SCH      OXT    C         deloc       1.250    0.020
 SCH      HN1    N         single      1.010    0.020
 SCH      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
 SCH      HN1    N      HN2     120.000    3.000
 SCH      HN1    N      CA      120.000    3.000
 SCH      HN2    N      CA      120.000    3.000
 SCH      N      CA     HA      109.470    3.000
 SCH      N      CA     CB      109.470    3.000
 SCH      N      CA     C       109.470    3.000
 SCH      HA     CA     CB      108.340    3.000
 SCH      HA     CA     C       108.810    3.000
 SCH      CB     CA     C       109.470    3.000
 SCH      CA     CB     HB2     109.470    3.000
 SCH      CA     CB     HB3     109.470    3.000
 SCH      CA     CB     SG      109.500    3.000
 SCH      HB2    CB     HB3     107.900    3.000
 SCH      HB2    CB     SG      109.500    3.000
 SCH      HB3    CB     SG      109.500    3.000
 SCH      CB     SG     SD      102.994    3.000
 SCH      SG     SD     CE      102.988    3.000
 SCH      SD     CE     HE3     109.500    3.000
 SCH      SD     CE     HE2     109.500    3.000
 SCH      SD     CE     HE1     109.500    3.000
 SCH      HE3    CE     HE2     109.470    3.000
 SCH      HE3    CE     HE1     109.470    3.000
 SCH      HE2    CE     HE1     109.470    3.000
 SCH      CA     C      O       118.500    3.000
 SCH      CA     C      OXT     118.500    3.000
 SCH      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
 SCH      var_1    HN2    N      CA     C        175.000   20.000   1
 SCH      var_2    N      CA     CB     SG       -59.996   20.000   3
 SCH      var_3    CA     CB     SG     SD        70.006   20.000   1
 SCH      var_4    CB     SG     SD     CE        85.011   20.000   1
 SCH      var_5    SG     SD     CE     HE1      -60.013   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
 SCH      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
 SCH      plan-1    N         0.020
 SCH      plan-1    CA        0.020
 SCH      plan-1    HN1       0.020
 SCH      plan-1    HN2       0.020
 SCH      plan-2    C         0.020
 SCH      plan-2    CA        0.020
 SCH      plan-2    O         0.020
 SCH      plan-2    OXT       0.020
# ------------------------------------------------------
