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
SMC      SMC 'S-METHYLCYSTEINE                    ' peptide            16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMC
#
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
 SMC           N      N    NH2       0.000      0.000    0.000    0.000
 SMC           HN1    H    H         0.000      0.781   -0.535    0.361
 SMC           HN2    H    H         0.000     -0.050    0.199   -0.992
 SMC           CA     C    CH1       0.000     -1.050    0.483    0.907
 SMC           HA     H    H         0.000     -1.038    1.582    0.929
 SMC           CB     C    CH2       0.000     -2.413   -0.001    0.410
 SMC           HB2    H    H         0.000     -3.193    0.358    1.085
 SMC           HB3    H    H         0.000     -2.425   -1.093    0.390
 SMC           SG     S    S2        0.000     -2.713    0.640   -1.259
 SMC           CS     C    CH3       0.000     -4.349   -0.071   -1.582
 SMC           HCS3   H    H         0.000     -4.301   -1.132   -1.534
 SMC           HCS2   H    H         0.000     -5.046    0.275   -0.859
 SMC           HCS1   H    H         0.000     -4.685    0.214   -2.549
 SMC           C      C    C         0.000     -0.801   -0.050    2.293
 SMC           O      O    OC       -0.500     -0.231   -1.153    2.447
 SMC           OXT    O    OC       -0.500     -1.166    0.609    3.292
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
 SMC      N      n/a    CA     START
 SMC      HN1    N      .      .
 SMC      HN2    N      .      .
 SMC      CA     N      C      .
 SMC      HA     CA     .      .
 SMC      CB     CA     SG     .
 SMC      HB2    CB     .      .
 SMC      HB3    CB     .      .
 SMC      SG     CB     CS     .
 SMC      CS     SG     HCS1   .
 SMC      HCS3   CS     .      .
 SMC      HCS2   CS     .      .
 SMC      HCS1   CS     .      .
 SMC      C      CA     .      END
 SMC      O      C      .      .
 SMC      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
 SMC      CA     N         single      1.450    0.020
 SMC      CB     CA        single      1.524    0.020
 SMC      C      CA        single      1.500    0.020
 SMC      HA     CA        single      1.099    0.020
 SMC      SG     CB        single      1.762    0.020
 SMC      HB2    CB        single      1.092    0.020
 SMC      HB3    CB        single      1.092    0.020
 SMC      CS     SG        single      1.762    0.020
 SMC      HCS1   CS        single      1.059    0.020
 SMC      HCS2   CS        single      1.059    0.020
 SMC      HCS3   CS        single      1.059    0.020
 SMC      O      C         deloc       1.250    0.020
 SMC      OXT    C         deloc       1.250    0.020
 SMC      HN1    N         single      1.010    0.020
 SMC      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
 SMC      HN1    N      HN2     120.000    3.000
 SMC      HN1    N      CA      120.000    3.000
 SMC      HN2    N      CA      120.000    3.000
 SMC      N      CA     HA      109.470    3.000
 SMC      N      CA     CB      109.470    3.000
 SMC      N      CA     C       109.470    3.000
 SMC      HA     CA     CB      108.340    3.000
 SMC      HA     CA     C       108.810    3.000
 SMC      CB     CA     C       109.470    3.000
 SMC      CA     CB     HB2     109.470    3.000
 SMC      CA     CB     HB3     109.470    3.000
 SMC      CA     CB     SG      109.500    3.000
 SMC      HB2    CB     HB3     107.900    3.000
 SMC      HB2    CB     SG      109.500    3.000
 SMC      HB3    CB     SG      109.500    3.000
 SMC      CB     SG     CS      100.045    3.000
 SMC      SG     CS     HCS3    109.500    3.000
 SMC      SG     CS     HCS2    109.500    3.000
 SMC      SG     CS     HCS1    109.500    3.000
 SMC      HCS3   CS     HCS2    109.470    3.000
 SMC      HCS3   CS     HCS1    109.470    3.000
 SMC      HCS2   CS     HCS1    109.470    3.000
 SMC      CA     C      O       118.500    3.000
 SMC      CA     C      OXT     118.500    3.000
 SMC      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
 SMC      var_1    HN2    N      CA     C        175.000   20.000   1
 SMC      var_2    N      CA     CB     SG       -59.949   20.000   3
 SMC      var_3    CA     CB     SG     CS       179.991   20.000   1
 SMC      var_4    CB     SG     CS     HCS1     179.971   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
 SMC      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
 SMC      plan-1    N         0.020
 SMC      plan-1    CA        0.020
 SMC      plan-1    HN1       0.020
 SMC      plan-1    HN2       0.020
 SMC      plan-2    C         0.020
 SMC      plan-2    CA        0.020
 SMC      plan-2    O         0.020
 SMC      plan-2    OXT       0.020
# ------------------------------------------------------
