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
CCS      CCS 'CARBOXYMETHYLATED CYSTEINE          ' peptide            18  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCS
#
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
 CCS           N      N    NH2       0.000      0.000    0.000    0.000
 CCS           HN1    H    H         0.000      0.769   -0.460    0.473
 CCS           HN2    H    H         0.000      0.007    0.066   -1.011
 CCS           CA     C    CH1       0.000     -1.114    0.565    0.772
 CCS           HA     H    H         0.000     -1.126    1.658    0.651
 CCS           CB     C    CH2       0.000     -2.434   -0.018    0.267
 CCS           HB2    H    H         0.000     -3.261    0.404    0.842
 CCS           HB3    H    H         0.000     -2.422   -1.103    0.390
 CCS           SG     S    S2        0.000     -2.645    0.391   -1.487
 CCS           CD     C    CH2       0.000     -4.243   -0.403   -1.807
 CCS           HD2    H    H         0.000     -5.003    0.032   -1.154
 CCS           HD3    H    H         0.000     -4.164   -1.473   -1.607
 CCS           CE     C    C         0.000     -4.633   -0.187   -3.246
 CCS           OZ1    O    OC       -0.500     -3.881    0.461   -4.008
 CCS           OZ2    O    OC       -0.500     -5.708   -0.656   -3.680
 CCS           C      C    C         0.000     -0.938    0.226    2.229
 CCS           O      O    OC       -0.500     -0.355   -0.831    2.559
 CCS           OXT    O    OC       -0.500     -1.375    0.999    3.110
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
 CCS      N      n/a    CA     START
 CCS      HN1    N      .      .
 CCS      HN2    N      .      .
 CCS      CA     N      C      .
 CCS      HA     CA     .      .
 CCS      CB     CA     SG     .
 CCS      HB2    CB     .      .
 CCS      HB3    CB     .      .
 CCS      SG     CB     CD     .
 CCS      CD     SG     CE     .
 CCS      HD2    CD     .      .
 CCS      HD3    CD     .      .
 CCS      CE     CD     OZ2    .
 CCS      OZ1    CE     .      .
 CCS      OZ2    CE     .      .
 CCS      C      CA     .      END
 CCS      O      C      .      .
 CCS      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
 CCS      CA     N         single      1.450    0.020
 CCS      CB     CA        single      1.524    0.020
 CCS      C      CA        single      1.500    0.020
 CCS      HA     CA        single      1.099    0.020
 CCS      SG     CB        single      1.762    0.020
 CCS      HB2    CB        single      1.092    0.020
 CCS      HB3    CB        single      1.092    0.020
 CCS      CD     SG        single      1.762    0.020
 CCS      CE     CD        single      1.510    0.020
 CCS      HD2    CD        single      1.092    0.020
 CCS      HD3    CD        single      1.092    0.020
 CCS      OZ1    CE        deloc       1.250    0.020
 CCS      OZ2    CE        deloc       1.250    0.020
 CCS      O      C         deloc       1.250    0.020
 CCS      OXT    C         deloc       1.250    0.020
 CCS      HN1    N         single      1.010    0.020
 CCS      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
 CCS      HN1    N      HN2     120.000    3.000
 CCS      HN1    N      CA      120.000    3.000
 CCS      HN2    N      CA      120.000    3.000
 CCS      N      CA     HA      109.470    3.000
 CCS      N      CA     CB      109.470    3.000
 CCS      N      CA     C       109.470    3.000
 CCS      HA     CA     CB      108.340    3.000
 CCS      HA     CA     C       108.810    3.000
 CCS      CB     CA     C       109.470    3.000
 CCS      CA     CB     HB2     109.470    3.000
 CCS      CA     CB     HB3     109.470    3.000
 CCS      CA     CB     SG      109.500    3.000
 CCS      HB2    CB     HB3     107.900    3.000
 CCS      HB2    CB     SG      109.500    3.000
 CCS      HB3    CB     SG      109.500    3.000
 CCS      CB     SG     CD      100.072    3.000
 CCS      SG     CD     HD2     109.500    3.000
 CCS      SG     CD     HD3     109.500    3.000
 CCS      SG     CD     CE      109.500    3.000
 CCS      HD2    CD     HD3     107.900    3.000
 CCS      HD2    CD     CE      109.470    3.000
 CCS      HD3    CD     CE      109.470    3.000
 CCS      CD     CE     OZ1     118.500    3.000
 CCS      CD     CE     OZ2     118.500    3.000
 CCS      OZ1    CE     OZ2     123.000    3.000
 CCS      CA     C      O       118.500    3.000
 CCS      CA     C      OXT     118.500    3.000
 CCS      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
 CCS      var_1    HN2    N      CA     C        175.000   20.000   1
 CCS      var_2    N      CA     CB     SG       -59.932   20.000   3
 CCS      var_3    CA     CB     SG     CD       179.993   20.000   1
 CCS      var_4    CB     SG     CD     CE       179.976   20.000   1
 CCS      var_5    SG     CD     CE     OZ2      179.953   20.000   3
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
 CCS      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
 CCS      plan-1    N         0.020
 CCS      plan-1    CA        0.020
 CCS      plan-1    HN1       0.020
 CCS      plan-1    HN2       0.020
 CCS      plan-2    CE        0.020
 CCS      plan-2    CD        0.020
 CCS      plan-2    OZ1       0.020
 CCS      plan-2    OZ2       0.020
 CCS      plan-3    C         0.020
 CCS      plan-3    CA        0.020
 CCS      plan-3    O         0.020
 CCS      plan-3    OXT       0.020
# ------------------------------------------------------
