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
SME      SME 'METHIONINE SULFOXIDE                ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SME
#
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
 SME           N      N    NH2       0.000      0.000    0.000    0.000
 SME           HN1    H    H         0.000      0.916   -0.407    0.150
 SME           HN2    H    H         0.000     -0.420   -0.047   -0.921
 SME           CA     C    CH1       0.000     -0.712    0.652    1.107
 SME           HA     H    H         0.000     -0.821    1.724    0.891
 SME           CB     C    CH2       0.000     -2.095    0.021    1.267
 SME           HB2    H    H         0.000     -2.622    0.506    2.091
 SME           HB3    H    H         0.000     -1.985   -1.044    1.483
 SME           CG     C    CH2       0.000     -2.891    0.201   -0.027
 SME           HG2    H    H         0.000     -2.361   -0.284   -0.849
 SME           HG3    H    H         0.000     -2.998    1.266   -0.242
 SME           S      S    S3        0.000     -4.532   -0.548    0.164
 SME           OE     O    O         0.000     -4.395   -1.952    0.327
 SME           CE     C    CH3       0.000     -5.231   -0.195   -1.473
 SME           HE3    H    H         0.000     -5.260    0.856   -1.650
 SME           HE2    H    H         0.000     -4.642   -0.647   -2.238
 SME           HE1    H    H         0.000     -6.225   -0.575   -1.546
 SME           C      C    C         0.000      0.073    0.476    2.381
 SME           O      O    OC       -0.500      0.785   -0.540    2.542
 SME           OXT    O    OC       -0.500      0.011    1.345    3.279
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
 SME      N      n/a    CA     START
 SME      HN1    N      .      .
 SME      HN2    N      .      .
 SME      CA     N      C      .
 SME      HA     CA     .      .
 SME      CB     CA     CG     .
 SME      HB2    CB     .      .
 SME      HB3    CB     .      .
 SME      CG     CB     S      .
 SME      HG2    CG     .      .
 SME      HG3    CG     .      .
 SME      S      CG     CE     .
 SME      OE     S      .      .
 SME      CE     S      HE1    .
 SME      HE3    CE     .      .
 SME      HE2    CE     .      .
 SME      HE1    CE     .      .
 SME      C      CA     .      END
 SME      O      C      .      .
 SME      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
 SME      CA     N         single      1.450    0.020
 SME      CB     CA        single      1.524    0.020
 SME      C      CA        single      1.500    0.020
 SME      HA     CA        single      1.099    0.020
 SME      CG     CB        single      1.524    0.020
 SME      HB2    CB        single      1.092    0.020
 SME      HB3    CB        single      1.092    0.020
 SME      S      CG        single      1.707    0.020
 SME      HG2    CG        single      1.092    0.020
 SME      HG3    CG        single      1.092    0.020
 SME      OE     S         double      1.480    0.020
 SME      CE     S         single      1.707    0.020
 SME      HE1    CE        single      1.059    0.020
 SME      HE2    CE        single      1.059    0.020
 SME      HE3    CE        single      1.059    0.020
 SME      O      C         deloc       1.250    0.020
 SME      OXT    C         deloc       1.250    0.020
 SME      HN1    N         single      1.010    0.020
 SME      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
 SME      HN1    N      HN2     120.000    3.000
 SME      HN1    N      CA      120.000    3.000
 SME      HN2    N      CA      120.000    3.000
 SME      N      CA     HA      109.470    3.000
 SME      N      CA     CB      109.470    3.000
 SME      N      CA     C       109.470    3.000
 SME      HA     CA     CB      108.340    3.000
 SME      HA     CA     C       108.810    3.000
 SME      CB     CA     C       109.470    3.000
 SME      CA     CB     HB2     109.470    3.000
 SME      CA     CB     HB3     109.470    3.000
 SME      CA     CB     CG      111.000    3.000
 SME      HB2    CB     HB3     107.900    3.000
 SME      HB2    CB     CG      109.470    3.000
 SME      HB3    CB     CG      109.470    3.000
 SME      CB     CG     HG2     109.470    3.000
 SME      CB     CG     HG3     109.470    3.000
 SME      CB     CG     S       109.500    3.000
 SME      HG2    CG     HG3     107.900    3.000
 SME      HG2    CG     S       109.500    3.000
 SME      HG3    CG     S       109.500    3.000
 SME      CG     S      OE      109.462    3.000
 SME      CG     S      CE      100.012    3.000
 SME      OE     S      CE      109.487    3.000
 SME      S      CE     HE3     109.500    3.000
 SME      S      CE     HE2     109.500    3.000
 SME      S      CE     HE1     109.500    3.000
 SME      HE3    CE     HE2     109.470    3.000
 SME      HE3    CE     HE1     109.470    3.000
 SME      HE2    CE     HE1     109.470    3.000
 SME      CA     C      O       118.500    3.000
 SME      CA     C      OXT     118.500    3.000
 SME      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
 SME      var_1    HN2    N      CA     C        175.000   20.000   1
 SME      var_2    N      CA     CB     CG       -59.991   20.000   3
 SME      var_3    CA     CB     CG     S       -179.976   20.000   3
 SME      var_4    CB     CG     S      CE      -179.981   20.000   1
 SME      var_5    CG     S      CE     HE1     -179.992   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
 SME      chir_01  CA     N      CB     C         negativ
 SME      chir_02  S      CG     OE     CE        positiv
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
 SME      plan-1    N         0.020
 SME      plan-1    CA        0.020
 SME      plan-1    HN1       0.020
 SME      plan-1    HN2       0.020
 SME      plan-2    C         0.020
 SME      plan-2    CA        0.020
 SME      plan-2    O         0.020
 SME      plan-2    OXT       0.020
# ------------------------------------------------------
