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
2FM      2FM 'S-(DIFLUOROMETHYL)HOMOCYSTEINE      ' peptide            19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FM
#
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
 2FM           N      N    NH2       0.000      0.000    0.000    0.000
 2FM           HN1    H    H         0.000      0.861   -0.398    0.356
 2FM           HN2    H    H         0.000     -0.082    0.201   -0.990
 2FM           CA     C    CH1       0.000     -1.118    0.282    0.909
 2FM           HA     H    H         0.000     -1.296    1.366    0.947
 2FM           CB     C    CH2       0.000     -2.378   -0.424    0.403
 2FM           HB1    H    H         0.000     -3.208   -0.215    1.080
 2FM           HB2    H    H         0.000     -2.201   -1.501    0.367
 2FM           CG     C    CH2       0.000     -2.719    0.086   -0.998
 2FM           HG1    H    H         0.000     -1.887   -0.124   -1.673
 2FM           HG2    H    H         0.000     -2.894    1.163   -0.960
 2FM           SD     S    S2        0.000     -4.212   -0.750   -1.599
 2FM           CE     C    CH1       0.000     -4.374    0.028   -3.229
 2FM           HE     H    H         0.000     -5.257   -0.378   -3.743
 2FM           FZ1    F    F         0.000     -4.521    1.410   -3.074
 2FM           FZ2    F    F         0.000     -3.231   -0.237   -3.988
 2FM           C      C    C         0.000     -0.781   -0.221    2.290
 2FM           O      O    OC       -0.500     -1.254    0.352    3.296
 2FM           OXT    O    OC       -0.500     -0.029   -1.211    2.429
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
 2FM      N      n/a    CA     START
 2FM      HN1    N      .      .
 2FM      HN2    N      .      .
 2FM      CA     N      C      .
 2FM      HA     CA     .      .
 2FM      CB     CA     CG     .
 2FM      HB1    CB     .      .
 2FM      HB2    CB     .      .
 2FM      CG     CB     SD     .
 2FM      HG1    CG     .      .
 2FM      HG2    CG     .      .
 2FM      SD     CG     CE     .
 2FM      CE     SD     FZ2    .
 2FM      HE     CE     .      .
 2FM      FZ1    CE     .      .
 2FM      FZ2    CE     .      .
 2FM      C      CA     .      END
 2FM      O      C      .      .
 2FM      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
 2FM      O      C         deloc       1.250    0.020
 2FM      OXT    C         deloc       1.250    0.020
 2FM      C      CA        single      1.500    0.020
 2FM      CA     N         single      1.450    0.020
 2FM      CB     CA        single      1.524    0.020
 2FM      HA     CA        single      1.099    0.020
 2FM      CG     CB        single      1.524    0.020
 2FM      HB1    CB        single      1.092    0.020
 2FM      HB2    CB        single      1.092    0.020
 2FM      SD     CG        single      1.762    0.020
 2FM      HG1    CG        single      1.092    0.020
 2FM      HG2    CG        single      1.092    0.020
 2FM      CE     SD        single      1.765    0.020
 2FM      FZ1    CE        single      1.370    0.020
 2FM      FZ2    CE        single      1.370    0.020
 2FM      HE     CE        single      1.099    0.020
 2FM      HN1    N         single      1.010    0.020
 2FM      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
 2FM      HN1    N      HN2     120.000    3.000
 2FM      HN1    N      CA      120.000    3.000
 2FM      HN2    N      CA      120.000    3.000
 2FM      N      CA     HA      109.470    3.000
 2FM      N      CA     CB      109.470    3.000
 2FM      N      CA     C       109.470    3.000
 2FM      HA     CA     CB      108.340    3.000
 2FM      HA     CA     C       108.810    3.000
 2FM      CB     CA     C       109.470    3.000
 2FM      CA     CB     HB1     109.470    3.000
 2FM      CA     CB     HB2     109.470    3.000
 2FM      CA     CB     CG      111.000    3.000
 2FM      HB1    CB     HB2     107.900    3.000
 2FM      HB1    CB     CG      109.470    3.000
 2FM      HB2    CB     CG      109.470    3.000
 2FM      CB     CG     HG1     109.470    3.000
 2FM      CB     CG     HG2     109.470    3.000
 2FM      CB     CG     SD      109.500    3.000
 2FM      HG1    CG     HG2     107.900    3.000
 2FM      HG1    CG     SD      109.500    3.000
 2FM      HG2    CG     SD      109.500    3.000
 2FM      CG     SD     CE       99.988    3.000
 2FM      SD     CE     HE      109.500    3.000
 2FM      SD     CE     FZ1     109.500    3.000
 2FM      SD     CE     FZ2     109.500    3.000
 2FM      HE     CE     FZ1     109.500    3.000
 2FM      HE     CE     FZ2     109.500    3.000
 2FM      FZ1    CE     FZ2     109.500    3.000
 2FM      CA     C      O       118.500    3.000
 2FM      CA     C      OXT     118.500    3.000
 2FM      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
 2FM      var_1    HN2    N      CA     C        175.000   20.000   1
 2FM      var_2    N      CA     CB     CG       -59.991   20.000   3
 2FM      var_3    CA     CB     CG     SD      -179.987   20.000   3
 2FM      var_4    CB     CG     SD     CE       179.965   20.000   1
 2FM      var_5    CG     SD     CE     FZ2       60.027   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
 2FM      chir_01  CA     C      N      CB        negativ
 2FM      chir_02  CE     SD     FZ1    FZ2       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
 2FM      plan-1    C         0.020
 2FM      plan-1    O         0.020
 2FM      plan-1    OXT       0.020
 2FM      plan-1    CA        0.020
 2FM      plan-2    N         0.020
 2FM      plan-2    CA        0.020
 2FM      plan-2    HN1       0.020
 2FM      plan-2    HN2       0.020
# ------------------------------------------------------
