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
NCY      NCY 'N-METHYLCYSTEINE                    ' M-peptide          16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NCY
#
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
 NCY           OXT    O    OC       -0.500      0.000    0.000    0.000
 NCY           C      C    C         0.000     -0.522    0.715    0.884
 NCY           O      O    OC       -0.500     -0.378    1.956    0.929
 NCY           CA     C    CH1       0.000     -1.357   -0.075    1.879
 NCY           HA     H    H         0.000     -1.322   -1.125    1.557
 NCY           N      N    NH1       0.000     -0.798   -0.030    3.206
 NCY           H      H    H         0.000     -1.281    0.335    4.015
 NCY           CN     C    CH3       0.000      0.557   -0.579    3.236
 NCY           HCN3   H    H         0.000      0.825   -0.811    4.235
 NCY           HCN2   H    H         0.000      0.597   -1.460    2.649
 NCY           HCN1   H    H         0.000      1.238    0.134    2.847
 NCY           CB     C    CH2       0.000     -2.831    0.341    1.863
 NCY           HB2    H    H         0.000     -2.872    1.397    2.141
 NCY           HB3    H    H         0.000     -3.343   -0.254    2.622
 NCY           SG     S    SH1       0.000     -3.644    0.103    0.249
 NCY           HG     H    H         0.000     -2.636   -0.550   -0.321
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
 NCY      OXT    n/a    C      START
 NCY      C      OXT    CA     .
 NCY      O      C      .      .
 NCY      CA     C      CB     .
 NCY      HA     CA     .      .
 NCY      N      CA     CN     .
 NCY      H      N      .      .
 NCY      CN     N      HCN1   .
 NCY      HCN3   CN     .      .
 NCY      HCN2   CN     .      .
 NCY      HCN1   CN     .      .
 NCY      CB     CA     SG     .
 NCY      HB2    CB     .      .
 NCY      HB3    CB     .      .
 NCY      SG     CB     HG     .
 NCY      HG     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
 NCY      N      CA        single      1.450    0.020
 NCY      CN     N         single      1.450    0.020
 NCY      H      N         single      1.010    0.020
 NCY      CB     CA        single      1.524    0.020
 NCY      CA     C         single      1.500    0.020
 NCY      HA     CA        single      1.099    0.020
 NCY      SG     CB        single      1.810    0.020
 NCY      HB2    CB        single      1.092    0.020
 NCY      HB3    CB        single      1.092    0.020
 NCY      HG     SG        single      1.330    0.020
 NCY      HCN1   CN        single      1.059    0.020
 NCY      HCN2   CN        single      1.059    0.020
 NCY      HCN3   CN        single      1.059    0.020
 NCY      O      C         deloc       1.250    0.020
 NCY      C      OXT       deloc       1.250    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
 NCY      OXT    C      O       123.000    3.000
 NCY      OXT    C      CA      118.500    3.000
 NCY      O      C      CA      118.500    3.000
 NCY      C      CA     HA      108.810    3.000
 NCY      C      CA     N       111.600    3.000
 NCY      C      CA     CB      109.470    3.000
 NCY      HA     CA     N       108.550    3.000
 NCY      HA     CA     CB      108.340    3.000
 NCY      N      CA     CB      110.000    3.000
 NCY      CA     N      H       118.500    3.000
 NCY      CA     N      CN      120.000    3.000
 NCY      H      N      CN      118.500    3.000
 NCY      N      CN     HCN3    109.470    3.000
 NCY      N      CN     HCN2    109.470    3.000
 NCY      N      CN     HCN1    109.470    3.000
 NCY      HCN3   CN     HCN2    109.470    3.000
 NCY      HCN3   CN     HCN1    109.470    3.000
 NCY      HCN2   CN     HCN1    109.470    3.000
 NCY      CA     CB     HB2     109.470    3.000
 NCY      CA     CB     HB3     109.470    3.000
 NCY      CA     CB     SG      112.500    3.000
 NCY      HB2    CB     HB3     107.900    3.000
 NCY      HB2    CB     SG      109.470    3.000
 NCY      HB3    CB     SG      109.470    3.000
 NCY      CB     SG     HG       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
 NCY      var_1    OXT    C      CA     CB      -118.033   20.000   3
 NCY      var_2    C      CA     N      CN       -59.532   20.000   3
 NCY      var_3    CA     N      CN     HCN1      77.414   20.000   1
 NCY      var_4    C      CA     CB     SG        60.241   20.000   3
 NCY      var_5    CA     CB     SG     HG         7.995   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
 NCY      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
 NCY      plan-1    N         0.020
 NCY      plan-1    CA        0.020
 NCY      plan-1    CN        0.020
 NCY      plan-1    H         0.020
 NCY      plan-2    C         0.020
 NCY      plan-2    CA        0.020
 NCY      plan-2    O         0.020
 NCY      plan-2    OXT       0.020
# ------------------------------------------------------
