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
SMF      SMF '4-SULFOMETHYL-L-PHENYLALANINE       ' peptide            29  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMF
#
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
 SMF           N      N    NH2       0.000      0.000    0.000    0.000
 SMF           HN1    H    H         0.000      0.200   -0.942    0.300
 SMF           HN2    H    H         0.000     -0.848    0.204   -0.506
 SMF           CA     C    CH1       0.000      0.931    1.059    0.295
 SMF           HA     H    H         0.000      1.354    1.418   -0.654
 SMF           CB     C    CH2       0.000      0.228    2.238    0.980
 SMF           HB2    H    H         0.000      0.119    1.989    2.038
 SMF           HB3    H    H         0.000     -0.761    2.342    0.528
 SMF           CG     C    CR6       0.000      0.986    3.537    0.843
 SMF           CD2    C    CR16      0.000      0.730    4.361   -0.242
 SMF           HD2    H    H         0.000     -0.006    4.075   -0.983
 SMF           CE2    C    CR16      0.000      1.429    5.560   -0.370
 SMF           HE2    H    H         0.000      1.238    6.211   -1.214
 SMF           CZ     C    CR6       0.000      2.375    5.921    0.590
 SMF           CE1    C    CR16      0.000      2.622    5.082    1.676
 SMF           HE1    H    H         0.000      3.357    5.361    2.421
 SMF           CD1    C    CR16      0.000      1.922    3.882    1.803
 SMF           HD1    H    H         0.000      2.108    3.227    2.645
 SMF           CH     C    CH2       0.000      3.125    7.203    0.453
 SMF           HH2    H    H         0.000      3.396    7.589    1.438
 SMF           HH3    H    H         0.000      2.516    7.942   -0.071
 SMF           S      S    ST        0.000      4.589    6.880   -0.476
 SMF           O1     O    OS        0.000      4.215    6.369   -1.782
 SMF           O2     O    OS        0.000      5.536    6.177    0.370
 SMF           O3     O    OH1       0.000      5.082    8.426   -0.641
 SMF           HO3    H    H         0.000      4.598    9.028   -1.222
 SMF           C      C    C         0.000      2.074    0.558    1.166
 SMF           O      O    OC       -0.500      1.926   -0.319    2.045
 SMF           OXT    O    OC       -0.500      3.183    1.088    0.931
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
 SMF      N      n/a    CA     START
 SMF      HN1    N      .      .
 SMF      HN2    N      .      .
 SMF      CA     N      C      .
 SMF      HA     CA     .      .
 SMF      CB     CA     CG     .
 SMF      HB2    CB     .      .
 SMF      HB3    CB     .      .
 SMF      CG     CB     CD2    .
 SMF      CD2    CG     CE2    .
 SMF      HD2    CD2    .      .
 SMF      CE2    CD2    CZ     .
 SMF      HE2    CE2    .      .
 SMF      CZ     CE2    CH     .
 SMF      CE1    CZ     CD1    .
 SMF      HE1    CE1    .      .
 SMF      CD1    CE1    HD1    .
 SMF      HD1    CD1    .      .
 SMF      CH     CZ     S      .
 SMF      HH2    CH     .      .
 SMF      HH3    CH     .      .
 SMF      S      CH     O3     .
 SMF      O1     S      .      .
 SMF      O2     S      .      .
 SMF      O3     S      HO3    .
 SMF      HO3    O3     .      .
 SMF      C      CA     .      END
 SMF      O      C      .      .
 SMF      OXT    C      .      .
 SMF      CG     CD1    .    ADD
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
 SMF      CA     N         single      1.450    0.020
 SMF      CB     CA        single      1.524    0.020
 SMF      C      CA        single      1.500    0.020
 SMF      HA     CA        single      1.099    0.020
 SMF      CG     CB        single      1.511    0.020
 SMF      HB2    CB        single      1.092    0.020
 SMF      HB3    CB        single      1.092    0.020
 SMF      CG     CD1       double      1.390    0.020
 SMF      CD2    CG        single      1.390    0.020
 SMF      CD1    CE1       single      1.390    0.020
 SMF      HD1    CD1       single      1.083    0.020
 SMF      CE1    CZ        double      1.390    0.020
 SMF      HE1    CE1       single      1.083    0.020
 SMF      CE2    CD2       double      1.390    0.020
 SMF      HD2    CD2       single      1.083    0.020
 SMF      CZ     CE2       single      1.390    0.020
 SMF      HE2    CE2       single      1.083    0.020
 SMF      CH     CZ        single      1.511    0.020
 SMF      S      CH        single      1.662    0.020
 SMF      HH2    CH        single      1.092    0.020
 SMF      HH3    CH        single      1.092    0.020
 SMF      O1     S         double      1.436    0.020
 SMF      O2     S         double      1.436    0.020
 SMF      O3     S         single      1.635    0.020
 SMF      HO3    O3        single      0.967    0.020
 SMF      O      C         deloc       1.250    0.020
 SMF      OXT    C         deloc       1.250    0.020
 SMF      HN1    N         single      1.010    0.020
 SMF      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
 SMF      HN1    N      HN2     120.000    3.000
 SMF      HN1    N      CA      120.000    3.000
 SMF      HN2    N      CA      120.000    3.000
 SMF      N      CA     HA      109.470    3.000
 SMF      N      CA     CB      109.470    3.000
 SMF      N      CA     C       109.470    3.000
 SMF      HA     CA     CB      108.340    3.000
 SMF      HA     CA     C       108.810    3.000
 SMF      CB     CA     C       109.470    3.000
 SMF      CA     CB     HB2     109.470    3.000
 SMF      CA     CB     HB3     109.470    3.000
 SMF      CA     CB     CG      109.470    3.000
 SMF      HB2    CB     HB3     107.900    3.000
 SMF      HB2    CB     CG      109.470    3.000
 SMF      HB3    CB     CG      109.470    3.000
 SMF      CB     CG     CD2     120.000    3.000
 SMF      CB     CG     CD1     120.000    3.000
 SMF      CD2    CG     CD1     120.000    3.000
 SMF      CG     CD2    HD2     120.000    3.000
 SMF      CG     CD2    CE2     120.000    3.000
 SMF      HD2    CD2    CE2     120.000    3.000
 SMF      CD2    CE2    HE2     120.000    3.000
 SMF      CD2    CE2    CZ      120.000    3.000
 SMF      HE2    CE2    CZ      120.000    3.000
 SMF      CE2    CZ     CE1     120.000    3.000
 SMF      CE2    CZ     CH      120.000    3.000
 SMF      CE1    CZ     CH      120.000    3.000
 SMF      CZ     CE1    HE1     120.000    3.000
 SMF      CZ     CE1    CD1     120.000    3.000
 SMF      HE1    CE1    CD1     120.000    3.000
 SMF      CE1    CD1    HD1     120.000    3.000
 SMF      CE1    CD1    CG      120.000    3.000
 SMF      HD1    CD1    CG      120.000    3.000
 SMF      CZ     CH     HH2     109.470    3.000
 SMF      CZ     CH     HH3     109.470    3.000
 SMF      CZ     CH     S       109.500    3.000
 SMF      HH2    CH     HH3     107.900    3.000
 SMF      HH2    CH     S       109.500    3.000
 SMF      HH3    CH     S       109.500    3.000
 SMF      CH     S      O1      109.500    3.000
 SMF      CH     S      O2      109.500    3.000
 SMF      CH     S      O3      109.500    3.000
 SMF      O1     S      O2      109.500    3.000
 SMF      O1     S      O3      109.500    3.000
 SMF      O2     S      O3      109.500    3.000
 SMF      S      O3     HO3     120.000    3.000
 SMF      CA     C      O       118.500    3.000
 SMF      CA     C      OXT     118.500    3.000
 SMF      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
 SMF      var_1    HN2    N      CA     C        175.000   20.000   1
 SMF      var_2    N      CA     CB     CG      -158.204   20.000   3
 SMF      var_3    CA     CB     CG     CD2       90.023   20.000   2
 SMF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 SMF      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 SMF      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 SMF      CONST_4  CD2    CE2    CZ     CH       180.000    0.000   0
 SMF      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 SMF      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 SMF      var_4    CE2    CZ     CH     S        -89.941   20.000   2
 SMF      var_5    CZ     CH     S      O3       172.820   20.000   1
 SMF      var_6    CH     S      O3     HO3      -71.105   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
 SMF      chir_01  CA     N      CB     C         negativ
 SMF      chir_02  S      CH     O1     O2        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
 SMF      plan-1    N         0.020
 SMF      plan-1    CA        0.020
 SMF      plan-1    HN1       0.020
 SMF      plan-1    HN2       0.020
 SMF      plan-2    CG        0.020
 SMF      plan-2    CB        0.020
 SMF      plan-2    CD1       0.020
 SMF      plan-2    CD2       0.020
 SMF      plan-2    CE1       0.020
 SMF      plan-2    CE2       0.020
 SMF      plan-2    CZ        0.020
 SMF      plan-2    HD1       0.020
 SMF      plan-2    HE1       0.020
 SMF      plan-2    HD2       0.020
 SMF      plan-2    HE2       0.020
 SMF      plan-2    CH        0.020
 SMF      plan-3    C         0.020
 SMF      plan-3    CA        0.020
 SMF      plan-3    O         0.020
 SMF      plan-3    OXT       0.020
# ------------------------------------------------------
