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
SC2      SC2 'N-ACETYL-L-CYSTEINE                 ' non-polymer        18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC2
#
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
 SC2           OT     O    O         0.000      0.000    0.000    0.000
 SC2           CT     C    C         0.000     -0.611    0.554   -0.889
 SC2           CM     C    CH3       0.000      0.119    1.433   -1.870
 SC2           HMC3   H    H         0.000      0.589    2.229   -1.352
 SC2           HMC2   H    H         0.000      0.852    0.863   -2.380
 SC2           HMC1   H    H         0.000     -0.570    1.829   -2.572
 SC2           N      N    NH1       0.000     -1.944    0.382   -1.000
 SC2           H2     H    H         0.000     -2.452    0.843   -1.740
 SC2           CA     C    CH1       0.000     -2.653   -0.474   -0.045
 SC2           HA     H    H         0.000     -2.189   -0.380    0.947
 SC2           C      C    C         0.000     -2.577   -1.907   -0.501
 SC2           O      O    OC       -0.500     -1.973   -2.196   -1.558
 SC2           OXT    O    OC       -0.500     -3.121   -2.809    0.175
 SC2           CB     C    CH2       0.000     -4.119   -0.041    0.035
 SC2           HBC1   H    H         0.000     -4.648   -0.680    0.746
 SC2           HBC2   H    H         0.000     -4.580   -0.136   -0.950
 SC2           SG     S    SH1       0.000     -4.212    1.685    0.585
 SC2           HSG    H    H         0.000     -5.539    1.768    0.559
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
 SC2      OT     n/a    CT     START
 SC2      CT     OT     N      .
 SC2      CM     CT     HMC1   .
 SC2      HMC3   CM     .      .
 SC2      HMC2   CM     .      .
 SC2      HMC1   CM     .      .
 SC2      N      CT     CA     .
 SC2      H2     N      .      .
 SC2      CA     N      CB     .
 SC2      HA     CA     .      .
 SC2      C      CA     OXT    .
 SC2      O      C      .      .
 SC2      OXT    C      .      .
 SC2      CB     CA     SG     .
 SC2      HBC1   CB     .      .
 SC2      HBC2   CB     .      .
 SC2      SG     CB     HSG    .
 SC2      HSG    SG     .      END
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
 SC2      OXT    C         deloc       1.250    0.020
 SC2      O      C         deloc       1.250    0.020
 SC2      C      CA        single      1.500    0.020
 SC2      CB     CA        single      1.524    0.020
 SC2      SG     CB        single      1.810    0.020
 SC2      HBC1   CB        single      1.092    0.020
 SC2      HBC2   CB        single      1.092    0.020
 SC2      N      CT        single      1.330    0.020
 SC2      CT     OT        double      1.220    0.020
 SC2      CM     CT        single      1.500    0.020
 SC2      CA     N         single      1.450    0.020
 SC2      HA     CA        single      1.099    0.020
 SC2      H2     N         single      1.010    0.020
 SC2      HMC1   CM        single      1.059    0.020
 SC2      HMC2   CM        single      1.059    0.020
 SC2      HMC3   CM        single      1.059    0.020
 SC2      HSG    SG        single      1.330    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
 SC2      OT     CT     CM      123.000    3.000
 SC2      OT     CT     N       123.000    3.000
 SC2      CM     CT     N       116.500    3.000
 SC2      CT     CM     HMC3    109.470    3.000
 SC2      CT     CM     HMC2    109.470    3.000
 SC2      CT     CM     HMC1    109.470    3.000
 SC2      HMC3   CM     HMC2    109.470    3.000
 SC2      HMC3   CM     HMC1    109.470    3.000
 SC2      HMC2   CM     HMC1    109.470    3.000
 SC2      CT     N      H2      120.000    3.000
 SC2      CT     N      CA      121.500    3.000
 SC2      H2     N      CA      118.500    3.000
 SC2      N      CA     HA      108.550    3.000
 SC2      N      CA     C       111.600    3.000
 SC2      N      CA     CB      110.000    3.000
 SC2      HA     CA     C       108.810    3.000
 SC2      HA     CA     CB      108.340    3.000
 SC2      C      CA     CB      109.470    3.000
 SC2      CA     C      O       118.500    3.000
 SC2      CA     C      OXT     118.500    3.000
 SC2      O      C      OXT     123.000    3.000
 SC2      CA     CB     HBC1    109.470    3.000
 SC2      CA     CB     HBC2    109.470    3.000
 SC2      CA     CB     SG      112.500    3.000
 SC2      HBC1   CB     HBC2    107.900    3.000
 SC2      HBC1   CB     SG      109.470    3.000
 SC2      HBC2   CB     SG      109.470    3.000
 SC2      CB     SG     HSG      96.000    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
 SC2      var_1    OT     CT     CM     HMC1     179.917   20.000   1
 SC2      CONST_1  OT     CT     N      CA         0.000    0.000   0
 SC2      var_2    CT     N      CA     CB       154.971   20.000   3
 SC2      var_3    N      CA     C      OXT      179.967   20.000   3
 SC2      var_4    N      CA     CB     SG       -60.004   20.000   3
 SC2      var_5    CA     CB     SG     HSG      179.991   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
 SC2      chir_01  CA     C      CB     N         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
 SC2      plan-1    C         0.020
 SC2      plan-1    CA        0.020
 SC2      plan-1    OXT       0.020
 SC2      plan-1    O         0.020
 SC2      plan-2    CT        0.020
 SC2      plan-2    N         0.020
 SC2      plan-2    OT        0.020
 SC2      plan-2    CM        0.020
 SC2      plan-2    H2        0.020
 SC2      plan-3    N         0.020
 SC2      plan-3    CT        0.020
 SC2      plan-3    CA        0.020
 SC2      plan-3    H2        0.020
# ------------------------------------------------------
