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
SCY      SCY 'S-ACETYL-CYSTEINE                   ' peptide            18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCY
#
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
 SCY           N      N    NH2       0.000      0.000    0.000    0.000
 SCY           HN1    H    H         0.000      0.926   -0.368    0.185
 SCY           HN2    H    H         0.000     -0.366   -0.029   -0.944
 SCY           CA     C    CH1       0.000     -0.803    0.570    1.090
 SCY           HA     H    H         0.000     -0.956    1.643    0.909
 SCY           CB     C    CH2       0.000     -2.159   -0.135    1.147
 SCY           HB2    H    H         0.000     -2.755    0.289    1.957
 SCY           HB3    H    H         0.000     -2.007   -1.201    1.328
 SCY           SG     S    S2        0.000     -3.026    0.094   -0.425
 SCY           CD     C    C         0.000     -4.468   -0.768   -0.099
 SCY           OCD    O    O         0.000     -4.624   -1.302    0.980
 SCY           CE     C    CH3       0.000     -5.544   -0.864   -1.149
 SCY           HE3    H    H         0.000     -5.880    0.108   -1.402
 SCY           HE2    H    H         0.000     -5.154   -1.338   -2.013
 SCY           HE1    H    H         0.000     -6.356   -1.430   -0.773
 SCY           C      C    C         0.000     -0.081    0.379    2.399
 SCY           O      O    OC       -0.500      0.674   -0.606    2.559
 SCY           OXT    O    OC       -0.500     -0.236    1.205    3.325
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
 SCY      N      n/a    CA     START
 SCY      HN1    N      .      .
 SCY      HN2    N      .      .
 SCY      CA     N      C      .
 SCY      HA     CA     .      .
 SCY      CB     CA     SG     .
 SCY      HB2    CB     .      .
 SCY      HB3    CB     .      .
 SCY      SG     CB     CD     .
 SCY      CD     SG     CE     .
 SCY      OCD    CD     .      .
 SCY      CE     CD     HE1    .
 SCY      HE3    CE     .      .
 SCY      HE2    CE     .      .
 SCY      HE1    CE     .      .
 SCY      C      CA     .      END
 SCY      O      C      .      .
 SCY      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
 SCY      CA     N         single      1.450    0.020
 SCY      CB     CA        single      1.524    0.020
 SCY      C      CA        single      1.500    0.020
 SCY      HA     CA        single      1.099    0.020
 SCY      SG     CB        single      1.762    0.020
 SCY      HB2    CB        single      1.092    0.020
 SCY      HB3    CB        single      1.092    0.020
 SCY      CD     SG        single      1.665    0.020
 SCY      OCD    CD        double      1.220    0.020
 SCY      CE     CD        single      1.500    0.020
 SCY      HE1    CE        single      1.059    0.020
 SCY      HE2    CE        single      1.059    0.020
 SCY      HE3    CE        single      1.059    0.020
 SCY      O      C         deloc       1.250    0.020
 SCY      OXT    C         deloc       1.250    0.020
 SCY      HN1    N         single      1.010    0.020
 SCY      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
 SCY      HN1    N      HN2     120.000    3.000
 SCY      HN1    N      CA      120.000    3.000
 SCY      HN2    N      CA      120.000    3.000
 SCY      N      CA     HA      109.470    3.000
 SCY      N      CA     CB      109.470    3.000
 SCY      N      CA     C       109.470    3.000
 SCY      HA     CA     CB      108.340    3.000
 SCY      HA     CA     C       108.810    3.000
 SCY      CB     CA     C       109.470    3.000
 SCY      CA     CB     HB2     109.470    3.000
 SCY      CA     CB     HB3     109.470    3.000
 SCY      CA     CB     SG      109.500    3.000
 SCY      HB2    CB     HB3     107.900    3.000
 SCY      HB2    CB     SG      109.500    3.000
 SCY      HB3    CB     SG      109.500    3.000
 SCY      CB     SG     CD      100.029    3.000
 SCY      SG     CD     OCD     120.000    3.000
 SCY      SG     CD     CE      120.000    3.000
 SCY      OCD    CD     CE      123.000    3.000
 SCY      CD     CE     HE3     109.470    3.000
 SCY      CD     CE     HE2     109.470    3.000
 SCY      CD     CE     HE1     109.470    3.000
 SCY      HE3    CE     HE2     109.470    3.000
 SCY      HE3    CE     HE1     109.470    3.000
 SCY      HE2    CE     HE1     109.470    3.000
 SCY      CA     C      O       118.500    3.000
 SCY      CA     C      OXT     118.500    3.000
 SCY      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
 SCY      var_1    HN2    N      CA     C        175.000   20.000   1
 SCY      var_2    N      CA     CB     SG       -59.960   20.000   3
 SCY      var_3    CA     CB     SG     CD       179.991   20.000   1
 SCY      var_4    CB     SG     CD     CE       179.996   20.000   1
 SCY      var_5    SG     CD     CE     HE1     -179.950   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
 SCY      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
 SCY      plan-1    N         0.020
 SCY      plan-1    CA        0.020
 SCY      plan-1    HN1       0.020
 SCY      plan-1    HN2       0.020
 SCY      plan-2    CD        0.020
 SCY      plan-2    SG        0.020
 SCY      plan-2    OCD       0.020
 SCY      plan-2    CE        0.020
 SCY      plan-3    C         0.020
 SCY      plan-3    CA        0.020
 SCY      plan-3    O         0.020
 SCY      plan-3    OXT       0.020
# ------------------------------------------------------
