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
OCS      OCS 'CYSTEINESULFONIC ACID               ' peptide            16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCS
#
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
 OCS           N      N    NH2       0.000      0.000    0.000    0.000
 OCS           HN1    H    H         0.000      0.800   -0.321    0.532
 OCS           HN2    H    H         0.000      0.116    0.234   -0.979
 OCS           CA     C    CH1       0.000     -1.315    0.124    0.641
 OCS           HA     H    H         0.000     -1.615    1.181    0.660
 OCS           CB     C    CH2       0.000     -2.346   -0.684   -0.147
 OCS           HB2    H    H         0.000     -3.323   -0.592    0.331
 OCS           HB3    H    H         0.000     -2.047   -1.734   -0.164
 OCS           SG     S    ST        0.000     -2.440   -0.054   -1.844
 OCS           OD1    O    OS        0.000     -3.046    1.231   -1.892
 OCS           OD2    O    OH1       0.000     -3.489   -0.946   -2.489
 OCS           HD2    H    H         0.000     -3.709   -0.795   -3.402
 OCS           OD3    O    OS        0.000     -1.267   -0.362   -2.583
 OCS           C      C    C         0.000     -1.235   -0.400    2.052
 OCS           O      O    OC       -0.500     -0.428   -1.312    2.337
 OCS           OXT    O    OC       -0.500     -1.979    0.076    2.939
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
 OCS      N      n/a    CA     START
 OCS      HN1    N      .      .
 OCS      HN2    N      .      .
 OCS      CA     N      C      .
 OCS      HA     CA     .      .
 OCS      CB     CA     SG     .
 OCS      HB2    CB     .      .
 OCS      HB3    CB     .      .
 OCS      SG     CB     OD3    .
 OCS      OD1    SG     .      .
 OCS      OD2    SG     HD2    .
 OCS      HD2    OD2    .      .
 OCS      OD3    SG     .      .
 OCS      C      CA     .      END
 OCS      O      C      .      .
 OCS      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
 OCS      CA     N         single      1.450    0.020
 OCS      CB     CA        single      1.524    0.020
 OCS      C      CA        single      1.500    0.020
 OCS      HA     CA        single      1.099    0.020
 OCS      SG     CB        single      1.662    0.020
 OCS      HB2    CB        single      1.092    0.020
 OCS      HB3    CB        single      1.092    0.020
 OCS      OD1    SG        double      1.436    0.020
 OCS      OD2    SG        single      1.635    0.020
 OCS      OD3    SG        double      1.436    0.020
 OCS      O      C         deloc       1.250    0.020
 OCS      OXT    C         deloc       1.250    0.020
 OCS      HD2    OD2       single      0.967    0.020
 OCS      HN1    N         single      1.010    0.020
 OCS      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
 OCS      HN1    N      HN2     120.000    3.000
 OCS      HN1    N      CA      120.000    3.000
 OCS      HN2    N      CA      120.000    3.000
 OCS      N      CA     HA      109.470    3.000
 OCS      N      CA     CB      109.470    3.000
 OCS      N      CA     C       109.470    3.000
 OCS      HA     CA     CB      108.340    3.000
 OCS      HA     CA     C       108.810    3.000
 OCS      CB     CA     C       109.470    3.000
 OCS      CA     CB     HB2     109.470    3.000
 OCS      CA     CB     HB3     109.470    3.000
 OCS      CA     CB     SG      109.500    3.000
 OCS      HB2    CB     HB3     107.900    3.000
 OCS      HB2    CB     SG      109.500    3.000
 OCS      HB3    CB     SG      109.500    3.000
 OCS      CB     SG     OD1     109.500    3.000
 OCS      CB     SG     OD2     109.500    3.000
 OCS      CB     SG     OD3     109.500    3.000
 OCS      OD1    SG     OD2     109.500    3.000
 OCS      OD1    SG     OD3     109.500    3.000
 OCS      OD2    SG     OD3     109.500    3.000
 OCS      SG     OD2    HD2     120.000    3.000
 OCS      CA     C      O       118.500    3.000
 OCS      CA     C      OXT     118.500    3.000
 OCS      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
 OCS      var_1    HN2    N      CA     C        175.000   20.000   1
 OCS      var_2    N      CA     CB     SG       -59.991   20.000   3
 OCS      var_3    CA     CB     SG     OD3       70.204   20.000   1
 OCS      var_4    CB     SG     OD2    HD2      179.965   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
 OCS      chir_01  CA     N      CB     C         negativ
 OCS      chir_02  SG     CB     OD1    OD2       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
 OCS      plan-1    N         0.020
 OCS      plan-1    CA        0.020
 OCS      plan-1    HN1       0.020
 OCS      plan-1    HN2       0.020
 OCS      plan-2    C         0.020
 OCS      plan-2    CA        0.020
 OCS      plan-2    O         0.020
 OCS      plan-2    OXT       0.020
# ------------------------------------------------------
