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
CSS      CSS 'S-MERCAPTOCYSTEINE                  ' peptide            14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSS
#
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
 CSS           N      N    NH2       0.000      0.000    0.000    0.000
 CSS           HN1    H    H         0.000      0.804    0.181   -0.589
 CSS           HN2    H    H         0.000      0.118   -0.030    1.006
 CSS           CA     C    CH1       0.000     -1.324   -0.217   -0.599
 CSS           HA     H    H         0.000     -1.654   -1.245   -0.396
 CSS           CB     C    CH2       0.000     -2.324    0.769    0.008
 CSS           HB2    H    H         0.000     -1.985    1.790   -0.175
 CSS           HB3    H    H         0.000     -2.395    0.598    1.084
 CSS           SG     S    S2        0.000     -3.951    0.524   -0.754
 CSS           SD     S    SH1       0.000     -4.524   -1.210    0.176
 CSS           HD     H    H         0.000     -5.731   -1.573   -0.255
 CSS           C      C    C         0.000     -1.244    0.001   -2.087
 CSS           O      O    OC       -0.500     -0.414    0.810   -2.557
 CSS           OXT    O    OC       -0.500     -2.009   -0.627   -2.852
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
 CSS      N      n/a    CA     START
 CSS      HN1    N      .      .
 CSS      HN2    N      .      .
 CSS      CA     N      C      .
 CSS      HA     CA     .      .
 CSS      CB     CA     SG     .
 CSS      HB2    CB     .      .
 CSS      HB3    CB     .      .
 CSS      SG     CB     SD     .
 CSS      SD     SG     HD     .
 CSS      HD     SD     .      .
 CSS      C      CA     .      END
 CSS      O      C      .      .
 CSS      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
 CSS      CA     N         single      1.450    0.020
 CSS      CB     CA        single      1.524    0.020
 CSS      C      CA        single      1.500    0.020
 CSS      HA     CA        single      1.099    0.020
 CSS      SG     CB        single      1.762    0.020
 CSS      HB2    CB        single      1.092    0.020
 CSS      HB3    CB        single      1.092    0.020
 CSS      SD     SG        single      2.025    0.020
 CSS      HD     SD        single      1.330    0.020
 CSS      O      C         deloc       1.250    0.020
 CSS      OXT    C         deloc       1.250    0.020
 CSS      HN1    N         single      1.010    0.020
 CSS      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
 CSS      HN1    N      HN2     120.000    3.000
 CSS      HN1    N      CA      120.000    3.000
 CSS      HN2    N      CA      120.000    3.000
 CSS      N      CA     HA      109.470    3.000
 CSS      N      CA     CB      109.470    3.000
 CSS      N      CA     C       109.470    3.000
 CSS      HA     CA     CB      108.340    3.000
 CSS      HA     CA     C       108.810    3.000
 CSS      CB     CA     C       109.470    3.000
 CSS      CA     CB     HB2     109.470    3.000
 CSS      CA     CB     HB3     109.470    3.000
 CSS      CA     CB     SG      109.500    3.000
 CSS      HB2    CB     HB3     107.900    3.000
 CSS      HB2    CB     SG      109.500    3.000
 CSS      HB3    CB     SG      109.500    3.000
 CSS      CB     SG     SD      100.042    3.000
 CSS      SG     SD     HD      109.500    3.000
 CSS      CA     C      O       118.500    3.000
 CSS      CA     C      OXT     118.500    3.000
 CSS      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
 CSS      var_1    HN2    N      CA     C        175.000   20.000   1
 CSS      var_2    N      CA     CB     SG       178.893   20.000   3
 CSS      var_3    CA     CB     SG     SD        74.996   20.000   1
 CSS      var_4    CB     SG     SD     HD       179.978   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
 CSS      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
 CSS      plan-1    N         0.020
 CSS      plan-1    CA        0.020
 CSS      plan-1    HN1       0.020
 CSS      plan-1    HN2       0.020
 CSS      plan-2    C         0.020
 CSS      plan-2    CA        0.020
 CSS      plan-2    O         0.020
 CSS      plan-2    OXT       0.020
# ------------------------------------------------------
