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
YCM      YCM 'S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE   ' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YCM
#
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
 YCM           N      N    NH2       0.000      0.000    0.000    0.000
 YCM           HN1    H    H         0.000      0.734    0.238   -0.650
 YCM           HN2    H    H         0.000      0.208   -0.124    0.979
 YCM           CA     C    CH1       0.000     -1.352   -0.163   -0.473
 YCM           HA     H    H         0.000     -1.594   -1.230   -0.376
 YCM           CB     C    CH2       0.000     -2.359    0.597    0.396
 YCM           HB2    H    H         0.000     -2.204    0.274    1.428
 YCM           HB3    H    H         0.000     -3.357    0.301    0.069
 YCM           SG     S    S2        0.000     -2.195    2.410    0.293
 YCM           CD     C    CH2       0.000     -3.561    2.851    1.391
 YCM           HD2    H    H         0.000     -3.384    2.433    2.384
 YCM           HD3    H    H         0.000     -4.497    2.454    0.991
 YCM           CE     C    C         0.000     -3.649    4.354    1.484
 YCM           OZ1    O    O         0.000     -3.831    5.070    0.501
 YCM           NZ2    N    NH2       0.000     -3.496    4.837    2.763
 YCM           HZ22   H    H         0.000     -3.339    4.203    3.545
 YCM           HZ21   H    H         0.000     -3.536    5.837    2.951
 YCM           C      C    C         0.000     -1.483    0.183   -1.947
 YCM           O      O    OC       -0.500     -0.554    0.662   -2.634
 YCM           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
 YCM      N      n/a    CA     START
 YCM      HN1    N      .      .
 YCM      HN2    N      .      .
 YCM      CA     N      C      .
 YCM      HA     CA     .      .
 YCM      CB     CA     SG     .
 YCM      HB2    CB     .      .
 YCM      HB3    CB     .      .
 YCM      SG     CB     CD     .
 YCM      CD     SG     CE     .
 YCM      HD2    CD     .      .
 YCM      HD3    CD     .      .
 YCM      CE     CD     NZ2    .
 YCM      OZ1    CE     .      .
 YCM      NZ2    CE     HZ21   .
 YCM      HZ22   NZ2    .      .
 YCM      HZ21   NZ2    .      .
 YCM      C      CA     .      END
 YCM      O      C      .      .
 YCM      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
 YCM      CA     N         single      1.450    0.020
 YCM      CB     CA        single      1.524    0.020
 YCM      C      CA        single      1.500    0.020
 YCM      HA     CA        single      1.099    0.020
 YCM      SG     CB        single      1.762    0.020
 YCM      HB2    CB        single      1.092    0.020
 YCM      HB3    CB        single      1.092    0.020
 YCM      CD     SG        single      1.762    0.020
 YCM      CE     CD        single      1.510    0.020
 YCM      HD2    CD        single      1.092    0.020
 YCM      HD3    CD        single      1.092    0.020
 YCM      OZ1    CE        double      1.220    0.020
 YCM      NZ2    CE        single      1.332    0.020
 YCM      O      C         deloc       1.250    0.020
 YCM      OXT    C         deloc       1.250    0.020
 YCM      HN1    N         single      1.010    0.020
 YCM      HN2    N         single      1.010    0.020
 YCM      HZ21   NZ2       single      1.010    0.020
 YCM      HZ22   NZ2       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
 YCM      HN1    N      HN2     120.000    3.000
 YCM      HN1    N      CA      120.000    3.000
 YCM      HN2    N      CA      120.000    3.000
 YCM      N      CA     HA      109.470    3.000
 YCM      N      CA     CB      109.470    3.000
 YCM      N      CA     C       109.470    3.000
 YCM      HA     CA     CB      108.340    3.000
 YCM      HA     CA     C       108.810    3.000
 YCM      CB     CA     C       109.470    3.000
 YCM      CA     CB     HB2     109.470    3.000
 YCM      CA     CB     HB3     109.470    3.000
 YCM      CA     CB     SG      109.500    3.000
 YCM      HB2    CB     HB3     107.900    3.000
 YCM      HB2    CB     SG      109.500    3.000
 YCM      HB3    CB     SG      109.500    3.000
 YCM      CB     SG     CD       98.083    3.000
 YCM      SG     CD     HD2     109.500    3.000
 YCM      SG     CD     HD3     109.500    3.000
 YCM      SG     CD     CE      109.500    3.000
 YCM      HD2    CD     HD3     107.900    3.000
 YCM      HD2    CD     CE      109.470    3.000
 YCM      HD3    CD     CE      109.470    3.000
 YCM      CD     CE     OZ1     120.500    3.000
 YCM      CD     CE     NZ2     116.500    3.000
 YCM      OZ1    CE     NZ2     123.000    3.000
 YCM      CE     NZ2    HZ22    120.000    3.000
 YCM      CE     NZ2    HZ21    120.000    3.000
 YCM      HZ22   NZ2    HZ21    120.000    3.000
 YCM      CA     C      O       118.500    3.000
 YCM      CA     C      OXT     118.500    3.000
 YCM      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
 YCM      var_1    HN2    N      CA     C        175.000   20.000   1
 YCM      var_2    N      CA     CB     SG        67.238   20.000   3
 YCM      var_3    CA     CB     SG     CD       178.299   20.000   1
 YCM      var_4    CB     SG     CD     CE      -179.995   20.000   1
 YCM      var_5    SG     CD     CE     NZ2     -120.199   20.000   3
 YCM      CONST_1  CD     CE     NZ2    HZ21     180.000    0.000   0
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
 YCM      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
 YCM      plan-1    N         0.020
 YCM      plan-1    CA        0.020
 YCM      plan-1    HN1       0.020
 YCM      plan-1    HN2       0.020
 YCM      plan-2    CE        0.020
 YCM      plan-2    CD        0.020
 YCM      plan-2    OZ1       0.020
 YCM      plan-2    NZ2       0.020
 YCM      plan-2    HZ22      0.020
 YCM      plan-2    HZ21      0.020
 YCM      plan-3    NZ2       0.020
 YCM      plan-3    CE        0.020
 YCM      plan-3    HZ21      0.020
 YCM      plan-3    HZ22      0.020
 YCM      plan-4    C         0.020
 YCM      plan-4    CA        0.020
 YCM      plan-4    O         0.020
 YCM      plan-4    OXT       0.020
# ------------------------------------------------------
