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
SNC      SNC 'S-NITROSO-CYSTEINE                  ' peptide            14   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SNC
#
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
 SNC           N      N    NH2       0.000      0.000    0.000    0.000
 SNC           HN1    H    H         0.000      0.691   -0.453    0.587
 SNC           HN2    H    H         0.000      0.223    0.196   -0.969
 SNC           CA     C    CH1       0.000     -1.312    0.368    0.549
 SNC           HA     H    H         0.000     -1.417    1.462    0.545
 SNC           CB     C    CH2       0.000     -2.414   -0.252   -0.310
 SNC           HB2    H    H         0.000     -3.389    0.021    0.099
 SNC           HB3    H    H         0.000     -2.309   -1.339   -0.304
 SNC           SG     S    S2        0.000     -2.276    0.361   -2.006
 SNC           ND     N    N         0.000     -3.472   -0.392   -2.666
 SNC           OE     O    O         0.000     -3.715   -0.234   -3.848
 SNC           C      C    C         0.000     -1.426   -0.142    1.961
 SNC           O      O    OC       -0.500     -0.819   -1.181    2.303
 SNC           OXT    O    OC       -0.500     -2.130    0.472    2.793
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
 SNC      N      n/a    CA     START
 SNC      HN1    N      .      .
 SNC      HN2    N      .      .
 SNC      CA     N      C      .
 SNC      HA     CA     .      .
 SNC      CB     CA     SG     .
 SNC      HB2    CB     .      .
 SNC      HB3    CB     .      .
 SNC      SG     CB     ND     .
 SNC      ND     SG     OE     .
 SNC      OE     ND     .      .
 SNC      C      CA     .      END
 SNC      O      C      .      .
 SNC      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
 SNC      CA     N         single      1.450    0.020
 SNC      CB     CA        single      1.524    0.020
 SNC      C      CA        single      1.500    0.020
 SNC      HA     CA        single      1.099    0.020
 SNC      SG     CB        single      1.762    0.020
 SNC      HB2    CB        single      1.092    0.020
 SNC      HB3    CB        single      1.092    0.020
 SNC      ND     SG        single      1.620    0.020
 SNC      OE     ND        double      1.220    0.020
 SNC      O      C         deloc       1.250    0.020
 SNC      OXT    C         deloc       1.250    0.020
 SNC      HN1    N         single      1.010    0.020
 SNC      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
 SNC      HN1    N      HN2     120.000    3.000
 SNC      HN1    N      CA      120.000    3.000
 SNC      HN2    N      CA      120.000    3.000
 SNC      N      CA     HA      109.470    3.000
 SNC      N      CA     CB      109.470    3.000
 SNC      N      CA     C       109.470    3.000
 SNC      HA     CA     CB      108.340    3.000
 SNC      HA     CA     C       108.810    3.000
 SNC      CB     CA     C       109.470    3.000
 SNC      CA     CB     HB2     109.470    3.000
 SNC      CA     CB     HB3     109.470    3.000
 SNC      CA     CB     SG      109.500    3.000
 SNC      HB2    CB     HB3     107.900    3.000
 SNC      HB2    CB     SG      109.500    3.000
 SNC      HB3    CB     SG      109.500    3.000
 SNC      CB     SG     ND      100.073    3.000
 SNC      SG     ND     OE      120.000    3.000
 SNC      CA     C      O       118.500    3.000
 SNC      CA     C      OXT     118.500    3.000
 SNC      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
 SNC      var_1    HN2    N      CA     C        175.000   20.000   1
 SNC      var_2    N      CA     CB     SG       -59.997   20.000   3
 SNC      var_3    CA     CB     SG     ND      -179.963   20.000   1
 SNC      var_4    CB     SG     ND     OE      -179.966   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
 SNC      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
 SNC      plan-1    N         0.020
 SNC      plan-1    CA        0.020
 SNC      plan-1    HN1       0.020
 SNC      plan-1    HN2       0.020
 SNC      plan-2    ND        0.020
 SNC      plan-2    SG        0.020
 SNC      plan-2    OE        0.020
 SNC      plan-3    C         0.020
 SNC      plan-3    CA        0.020
 SNC      plan-3    O         0.020
 SNC      plan-3    OXT       0.020
# ------------------------------------------------------
