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
SCS      SCS '3-(ethyldisulfanyl)-L-alanine       ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCS
#
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
 SCS           N      N    NH2       0.000      0.000    0.000    0.000
 SCS           HN1    H    H         0.000      0.781    0.532   -0.366
 SCS           HN2    H    H         0.000     -0.541    0.377    0.769
 SCS           CA     C    CH1       0.000     -0.344   -1.306   -0.578
 SCS           H11    H    H         0.000     -0.186   -2.092    0.173
 SCS           CB     C    CH2       0.000     -1.811   -1.302   -1.011
 SCS           H3     H    H         0.000     -2.041   -2.238   -1.525
 SCS           H4     H    H         0.000     -1.989   -0.464   -1.688
 SCS           SG     S    S2        0.000     -2.873   -1.136    0.451
 SCS           SD     S    S2        0.000     -2.725    0.858    0.904
 SCS           CZ     C    CH2       0.000     -3.981    1.613   -0.165
 SCS           H8     H    H         0.000     -3.848    1.257   -1.188
 SCS           H9     H    H         0.000     -3.872    2.699   -0.141
 SCS           CE     C    CH3       0.000     -5.375    1.227    0.334
 SCS           H7     H    H         0.000     -5.506    1.571    1.329
 SCS           H6     H    H         0.000     -6.111    1.667   -0.288
 SCS           H5     H    H         0.000     -5.483    0.172    0.312
 SCS           C      C    C         0.000      0.531   -1.572   -1.776
 SCS           O      O    OC       -0.500      1.107   -0.624   -2.353
 SCS           OXT    O    OC       -0.500      0.683   -2.743   -2.192
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
 SCS      N      n/a    CA     START
 SCS      HN1    N      .      .
 SCS      HN2    N      .      .
 SCS      CA     N      C      .
 SCS      H11    CA     .      .
 SCS      CB     CA     SG     .
 SCS      H3     CB     .      .
 SCS      H4     CB     .      .
 SCS      SG     CB     SD     .
 SCS      SD     SG     CZ     .
 SCS      CZ     SD     CE     .
 SCS      H8     CZ     .      .
 SCS      H9     CZ     .      .
 SCS      CE     CZ     H5     .
 SCS      H7     CE     .      .
 SCS      H6     CE     .      .
 SCS      H5     CE     .      .
 SCS      C      CA     .      END
 SCS      O      C      .      .
 SCS      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
 SCS      CA     N         single      1.450    0.020
 SCS      C      CA        single      1.500    0.020
 SCS      CB     CA        single      1.524    0.020
 SCS      O      C         deloc       1.250    0.020
 SCS      OXT    C         deloc       1.250    0.020
 SCS      SG     CB        single      1.762    0.020
 SCS      H3     CB        single      1.092    0.020
 SCS      H4     CB        single      1.092    0.020
 SCS      SD     SG        single      2.000    0.020
 SCS      CZ     SD        single      1.762    0.020
 SCS      CE     CZ        single      1.513    0.020
 SCS      H5     CE        single      1.059    0.020
 SCS      H6     CE        single      1.059    0.020
 SCS      H7     CE        single      1.059    0.020
 SCS      H8     CZ        single      1.092    0.020
 SCS      H9     CZ        single      1.092    0.020
 SCS      H11    CA        single      1.099    0.020
 SCS      HN1    N         single      1.010    0.020
 SCS      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
 SCS      HN1    N      HN2     120.000    3.000
 SCS      HN1    N      CA      120.000    3.000
 SCS      HN2    N      CA      120.000    3.000
 SCS      N      CA     H11     109.470    3.000
 SCS      N      CA     CB      109.470    3.000
 SCS      N      CA     C       109.470    3.000
 SCS      H11    CA     CB      108.340    3.000
 SCS      H11    CA     C       108.810    3.000
 SCS      CB     CA     C       109.470    3.000
 SCS      CA     CB     H3      109.470    3.000
 SCS      CA     CB     H4      109.470    3.000
 SCS      CA     CB     SG      109.500    3.000
 SCS      H3     CB     H4      107.900    3.000
 SCS      H3     CB     SG      109.500    3.000
 SCS      H4     CB     SG      109.500    3.000
 SCS      CB     SG     SD      102.981    3.000
 SCS      SG     SD     CZ      102.996    3.000
 SCS      SD     CZ     H8      109.500    3.000
 SCS      SD     CZ     H9      109.500    3.000
 SCS      SD     CZ     CE      109.500    3.000
 SCS      H8     CZ     H9      107.900    3.000
 SCS      H8     CZ     CE      109.470    3.000
 SCS      H9     CZ     CE      109.470    3.000
 SCS      CZ     CE     H7      109.470    3.000
 SCS      CZ     CE     H6      109.470    3.000
 SCS      CZ     CE     H5      109.470    3.000
 SCS      H7     CE     H6      109.470    3.000
 SCS      H7     CE     H5      109.470    3.000
 SCS      H6     CE     H5      109.470    3.000
 SCS      CA     C      O       118.500    3.000
 SCS      CA     C      OXT     118.500    3.000
 SCS      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
 SCS      var_1    HN2    N      CA     C        175.000   20.000   1
 SCS      var_2    N      CA     CB     SG       -65.175   20.000   3
 SCS      var_3    CA     CB     SG     SD        77.136   20.000   1
 SCS      var_4    CB     SG     SD     CZ        85.048   20.000   1
 SCS      var_5    SG     SD     CZ     CE        69.986   20.000   1
 SCS      var_6    SD     CZ     CE     H5       -60.007   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
 SCS      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
 SCS      plan-1    N         0.020
 SCS      plan-1    CA        0.020
 SCS      plan-1    HN1       0.020
 SCS      plan-1    HN2       0.020
 SCS      plan-2    C         0.020
 SCS      plan-2    CA        0.020
 SCS      plan-2    O         0.020
 SCS      plan-2    OXT       0.020
# ------------------------------------------------------
