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
MCS      MCS 'MALONYL CYSTEINE                    ' peptide            20  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCS
#
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
 MCS           N      N    NH2       0.000      0.000    0.000    0.000
 MCS           HN1    H    H         0.000      0.734    0.238   -0.650
 MCS           HN2    H    H         0.000      0.208   -0.124    0.979
 MCS           CA     C    CH1       0.000     -1.352   -0.163   -0.473
 MCS           HA     H    H         0.000     -1.594   -1.230   -0.376
 MCS           CB     C    CH2       0.000     -2.359    0.597    0.396
 MCS           HBC1   H    H         0.000     -2.204    0.274    1.428
 MCS           HBC2   H    H         0.000     -3.357    0.301    0.069
 MCS           SAI    S    S2        0.000     -2.195    2.410    0.293
 MCS           CAK    C    C         0.000     -3.516    2.895    1.356
 MCS           OAC    O    O         0.000     -4.257    2.096    1.916
 MCS           CAG    C    CH2       0.000     -3.645    4.394    1.481
 MCS           HAG1   H    H         0.000     -4.295    4.725    0.667
 MCS           HAG2   H    H         0.000     -2.646    4.811    1.340
 MCS           CAJ    C    C         0.000     -4.206    4.865    2.796
 MCS           OAE    O    OC       -0.500     -4.288    6.112    2.862
 MCS           OAB    O    OC       -0.500     -4.558    4.101    3.722
 MCS           C      C    C         0.000     -1.483    0.183   -1.947
 MCS           O      O    OC       -0.500     -0.554    0.662   -2.634
 MCS           OXT    O    OC       -0.500     -2.623   -0.045   -2.408
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
 MCS      N      n/a    CA     START
 MCS      HN1    N      .      .
 MCS      HN2    N      .      .
 MCS      CA     N      C      .
 MCS      HA     CA     .      .
 MCS      CB     CA     SAI    .
 MCS      HBC1   CB     .      .
 MCS      HBC2   CB     .      .
 MCS      SAI    CB     CAK    .
 MCS      CAK    SAI    CAG    .
 MCS      OAC    CAK    .      .
 MCS      CAG    CAK    CAJ    .
 MCS      HAG1   CAG    .      .
 MCS      HAG2   CAG    .      .
 MCS      CAJ    CAG    OAB    .
 MCS      OAE    CAJ    .      .
 MCS      OAB    CAJ    .      .
 MCS      C      CA     .      END
 MCS      O      C      .      .
 MCS      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
 MCS      O      C         deloc       1.250    0.020
 MCS      C      CA        single      1.500    0.020
 MCS      OXT    C         deloc       1.250    0.020
 MCS      CA     N         single      1.450    0.020
 MCS      CB     CA        single      1.524    0.020
 MCS      HA     CA        single      1.099    0.020
 MCS      SAI    CB        single      1.762    0.020
 MCS      HBC1   CB        single      1.092    0.020
 MCS      HBC2   CB        single      1.092    0.020
 MCS      CAK    SAI       single      1.665    0.020
 MCS      OAC    CAK       double      1.220    0.020
 MCS      CAG    CAK       single      1.510    0.020
 MCS      CAJ    CAG       single      1.510    0.020
 MCS      HAG1   CAG       single      1.092    0.020
 MCS      HAG2   CAG       single      1.092    0.020
 MCS      OAE    CAJ       deloc       1.250    0.020
 MCS      OAB    CAJ       deloc       1.250    0.020
 MCS      HN1    N         single      1.010    0.020
 MCS      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
 MCS      HN1    N      HN2     120.000    3.000
 MCS      HN1    N      CA      120.000    3.000
 MCS      HN2    N      CA      120.000    3.000
 MCS      N      CA     HA      109.470    3.000
 MCS      N      CA     CB      109.470    3.000
 MCS      N      CA     C       109.470    3.000
 MCS      HA     CA     CB      108.340    3.000
 MCS      HA     CA     C       108.810    3.000
 MCS      CB     CA     C       109.470    3.000
 MCS      CA     CB     HBC1    109.470    3.000
 MCS      CA     CB     HBC2    109.470    3.000
 MCS      CA     CB     SAI     109.500    3.000
 MCS      HBC1   CB     HBC2    107.900    3.000
 MCS      HBC1   CB     SAI     109.500    3.000
 MCS      HBC2   CB     SAI     109.500    3.000
 MCS      CB     SAI    CAK      99.919    3.000
 MCS      SAI    CAK    OAC     120.000    3.000
 MCS      SAI    CAK    CAG     120.000    3.000
 MCS      OAC    CAK    CAG     120.500    3.000
 MCS      CAK    CAG    HAG1    109.470    3.000
 MCS      CAK    CAG    HAG2    109.470    3.000
 MCS      CAK    CAG    CAJ     109.470    3.000
 MCS      HAG1   CAG    HAG2    107.900    3.000
 MCS      HAG1   CAG    CAJ     109.470    3.000
 MCS      HAG2   CAG    CAJ     109.470    3.000
 MCS      CAG    CAJ    OAE     118.500    3.000
 MCS      CAG    CAJ    OAB     118.500    3.000
 MCS      OAE    CAJ    OAB     123.000    3.000
 MCS      CA     C      O       118.500    3.000
 MCS      CA     C      OXT     118.500    3.000
 MCS      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
 MCS      var_1    HN2    N      CA     C        175.000   20.000   1
 MCS      var_2    N      CA     CB     SAI       67.238   20.000   3
 MCS      var_3    CA     CB     SAI    CAK      178.303   20.000   1
 MCS      var_4    CB     SAI    CAK    CAG     -179.966   20.000   1
 MCS      var_5    SAI    CAK    CAG    CAJ     -150.626   20.000   3
 MCS      var_6    CAK    CAG    CAJ    OAB       -0.710   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
 MCS      chir_01  CA     C      N      CB        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
 MCS      plan-1    C         0.020
 MCS      plan-1    O         0.020
 MCS      plan-1    CA        0.020
 MCS      plan-1    OXT       0.020
 MCS      plan-2    N         0.020
 MCS      plan-2    CA        0.020
 MCS      plan-2    HN1       0.020
 MCS      plan-2    HN2       0.020
 MCS      plan-3    CAK       0.020
 MCS      plan-3    SAI       0.020
 MCS      plan-3    OAC       0.020
 MCS      plan-3    CAG       0.020
 MCS      plan-4    CAJ       0.020
 MCS      plan-4    CAG       0.020
 MCS      plan-4    OAE       0.020
 MCS      plan-4    OAB       0.020
# ------------------------------------------------------
