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
N2C      N2C 'N,S-DIMETHYLCYSTEINE                ' M-peptide          19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N2C
#
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
 N2C           OXT    O    OC       -0.500      0.000    0.000    0.000
 N2C           C      C    C         0.000     -0.522    0.715    0.884
 N2C           O      O    OC       -0.500     -0.378    1.956    0.929
 N2C           CA     C    CH1       0.000     -1.357   -0.075    1.879
 N2C           HA     H    H         0.000     -1.322   -1.125    1.557
 N2C           N      N    NH1       0.000     -0.798   -0.030    3.206
 N2C           H      H    H         0.000     -1.281    0.335    4.015
 N2C           CN     C    CH3       0.000      0.557   -0.579    3.236
 N2C           HN3    H    H         0.000      0.825   -0.811    4.235
 N2C           HN2    H    H         0.000      0.597   -1.460    2.649
 N2C           HN1    H    H         0.000      1.238    0.134    2.847
 N2C           CB     C    CH2       0.000     -2.831    0.341    1.863
 N2C           HB2    H    H         0.000     -2.872    1.397    2.141
 N2C           HB3    H    H         0.000     -3.343   -0.254    2.622
 N2C           SG     S    S2        0.000     -3.644    0.103    0.249
 N2C           CD     C    CH3       0.000     -5.300    0.654    0.715
 N2C           HD3    H    H         0.000     -5.436    0.547    1.763
 N2C           HD2    H    H         0.000     -5.429    1.675    0.452
 N2C           HD1    H    H         0.000     -6.031    0.073    0.210
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
 N2C      OXT    n/a    C      START
 N2C      C      OXT    CA     .
 N2C      O      C      .      .
 N2C      CA     C      CB     .
 N2C      HA     CA     .      .
 N2C      N      CA     CN     .
 N2C      H      N      .      .
 N2C      CN     N      HN1    .
 N2C      HN3    CN     .      .
 N2C      HN2    CN     .      .
 N2C      HN1    CN     .      .
 N2C      CB     CA     SG     .
 N2C      HB2    CB     .      .
 N2C      HB3    CB     .      .
 N2C      SG     CB     CD     .
 N2C      CD     SG     HD1    .
 N2C      HD3    CD     .      .
 N2C      HD2    CD     .      .
 N2C      HD1    CD     .      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
 N2C      N      CA        single      1.450    0.020
 N2C      CN     N         single      1.450    0.020
 N2C      H      N         single      1.010    0.020
 N2C      CB     CA        single      1.524    0.020
 N2C      CA     C         single      1.500    0.020
 N2C      HA     CA        single      1.099    0.020
 N2C      SG     CB        single      1.762    0.020
 N2C      HB2    CB        single      1.092    0.020
 N2C      HB3    CB        single      1.092    0.020
 N2C      CD     SG        single      1.762    0.020
 N2C      HD1    CD        single      1.059    0.020
 N2C      HD2    CD        single      1.059    0.020
 N2C      HD3    CD        single      1.059    0.020
 N2C      HN1    CN        single      1.059    0.020
 N2C      HN2    CN        single      1.059    0.020
 N2C      HN3    CN        single      1.059    0.020
 N2C      O      C         deloc       1.250    0.020
 N2C      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
 N2C      OXT    C      O       123.000    3.000
 N2C      OXT    C      CA      118.500    3.000
 N2C      O      C      CA      118.500    3.000
 N2C      C      CA     HA      108.810    3.000
 N2C      C      CA     N       111.600    3.000
 N2C      C      CA     CB      109.470    3.000
 N2C      HA     CA     N       108.550    3.000
 N2C      HA     CA     CB      108.340    3.000
 N2C      N      CA     CB      110.000    3.000
 N2C      CA     N      H       118.500    3.000
 N2C      CA     N      CN      120.000    3.000
 N2C      H      N      CN      118.500    3.000
 N2C      N      CN     HN3     109.470    3.000
 N2C      N      CN     HN2     109.470    3.000
 N2C      N      CN     HN1     109.470    3.000
 N2C      HN3    CN     HN2     109.470    3.000
 N2C      HN3    CN     HN1     109.470    3.000
 N2C      HN2    CN     HN1     109.470    3.000
 N2C      CA     CB     HB2     109.470    3.000
 N2C      CA     CB     HB3     109.470    3.000
 N2C      CA     CB     SG      109.500    3.000
 N2C      HB2    CB     HB3     107.900    3.000
 N2C      HB2    CB     SG      109.500    3.000
 N2C      HB3    CB     SG      109.500    3.000
 N2C      CB     SG     CD       98.087    3.000
 N2C      SG     CD     HD3     109.500    3.000
 N2C      SG     CD     HD2     109.500    3.000
 N2C      SG     CD     HD1     109.500    3.000
 N2C      HD3    CD     HD2     109.470    3.000
 N2C      HD3    CD     HD1     109.470    3.000
 N2C      HD2    CD     HD1     109.470    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
 N2C      var_1    OXT    C      CA     CB      -118.033   20.000   3
 N2C      var_2    C      CA     N      CN       -59.532   20.000   3
 N2C      var_3    CA     N      CN     HN1       77.414   20.000   1
 N2C      var_4    C      CA     CB     SG        60.241   20.000   3
 N2C      var_5    CA     CB     SG     CD       178.303   20.000   1
 N2C      var_6    CB     SG     CD     HD1     -143.864   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
 N2C      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
 N2C      plan-1    N         0.020
 N2C      plan-1    CA        0.020
 N2C      plan-1    CN        0.020
 N2C      plan-1    H         0.020
 N2C      plan-2    C         0.020
 N2C      plan-2    CA        0.020
 N2C      plan-2    O         0.020
 N2C      plan-2    OXT       0.020
# ------------------------------------------------------
