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
MF3      MF3 '2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BU' peptide            19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MF3
#
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
 MF3           N      N    NH2       0.000      0.000    0.000    0.000
 MF3           HN1    H    H         0.000      0.869   -0.423    0.306
 MF3           HN2    H    H         0.000     -0.149    0.171   -0.988
 MF3           CA     C    CH1       0.000     -1.034    0.361    0.979
 MF3           HA     H    H         0.000     -1.162    1.453    0.990
 MF3           CB     C    CH2       0.000     -2.356   -0.303    0.593
 MF3           HB2    H    H         0.000     -3.123   -0.035    1.323
 MF3           HB3    H    H         0.000     -2.228   -1.388    0.584
 MF3           CG     C    CH2       0.000     -2.782    0.173   -0.795
 MF3           HG2    H    H         0.000     -2.013   -0.094   -1.523
 MF3           HG3    H    H         0.000     -2.908    1.258   -0.784
 MF3           SD     S    S2        0.000     -4.349   -0.614   -1.252
 MF3           CE     C    CT        0.000     -4.603    0.113   -2.894
 MF3           FZ1    F    F         0.000     -5.792   -0.375   -3.443
 MF3           FZ2    F    F         0.000     -4.678    1.506   -2.780
 MF3           FZ3    F    F         0.000     -3.530   -0.228   -3.726
 MF3           C      C    C         0.000     -0.615   -0.108    2.348
 MF3           O      O    OC       -0.500      0.103   -1.125    2.468
 MF3           OXT    O    OC       -0.500     -0.985    0.519    3.365
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
 MF3      N      n/a    CA     START
 MF3      HN1    N      .      .
 MF3      HN2    N      .      .
 MF3      CA     N      C      .
 MF3      HA     CA     .      .
 MF3      CB     CA     CG     .
 MF3      HB2    CB     .      .
 MF3      HB3    CB     .      .
 MF3      CG     CB     SD     .
 MF3      HG2    CG     .      .
 MF3      HG3    CG     .      .
 MF3      SD     CG     CE     .
 MF3      CE     SD     FZ3    .
 MF3      FZ1    CE     .      .
 MF3      FZ2    CE     .      .
 MF3      FZ3    CE     .      .
 MF3      C      CA     .      END
 MF3      O      C      .      .
 MF3      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
 MF3      CA     N         single      1.450    0.020
 MF3      C      CA        single      1.500    0.020
 MF3      CB     CA        single      1.524    0.020
 MF3      HA     CA        single      1.099    0.020
 MF3      O      C         deloc       1.250    0.020
 MF3      OXT    C         deloc       1.250    0.020
 MF3      CG     CB        single      1.524    0.020
 MF3      HB2    CB        single      1.092    0.020
 MF3      HB3    CB        single      1.092    0.020
 MF3      SD     CG        single      1.762    0.020
 MF3      HG2    CG        single      1.092    0.020
 MF3      HG3    CG        single      1.092    0.020
 MF3      CE     SD        single      1.762    0.020
 MF3      FZ1    CE        single      1.320    0.020
 MF3      FZ2    CE        single      1.320    0.020
 MF3      FZ3    CE        single      1.320    0.020
 MF3      HN1    N         single      1.010    0.020
 MF3      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
 MF3      HN1    N      HN2     120.000    3.000
 MF3      HN1    N      CA      120.000    3.000
 MF3      HN2    N      CA      120.000    3.000
 MF3      N      CA     HA      109.470    3.000
 MF3      N      CA     CB      109.470    3.000
 MF3      N      CA     C       109.470    3.000
 MF3      HA     CA     CB      108.340    3.000
 MF3      HA     CA     C       108.810    3.000
 MF3      CB     CA     C       109.470    3.000
 MF3      CA     CB     HB2     109.470    3.000
 MF3      CA     CB     HB3     109.470    3.000
 MF3      CA     CB     CG      111.000    3.000
 MF3      HB2    CB     HB3     107.900    3.000
 MF3      HB2    CB     CG      109.470    3.000
 MF3      HB3    CB     CG      109.470    3.000
 MF3      CB     CG     HG2     109.470    3.000
 MF3      CB     CG     HG3     109.470    3.000
 MF3      CB     CG     SD      109.500    3.000
 MF3      HG2    CG     HG3     107.900    3.000
 MF3      HG2    CG     SD      109.500    3.000
 MF3      HG3    CG     SD      109.500    3.000
 MF3      CG     SD     CE      100.058    3.000
 MF3      SD     CE     FZ1     109.500    3.000
 MF3      SD     CE     FZ2     109.500    3.000
 MF3      SD     CE     FZ3     109.500    3.000
 MF3      FZ1    CE     FZ2     109.470    3.000
 MF3      FZ1    CE     FZ3     109.470    3.000
 MF3      FZ2    CE     FZ3     109.470    3.000
 MF3      CA     C      O       118.500    3.000
 MF3      CA     C      OXT     118.500    3.000
 MF3      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
 MF3      var_1    HN2    N      CA     C        175.000   20.000   1
 MF3      var_2    N      CA     CB     CG       -59.996   20.000   3
 MF3      var_3    CA     CB     CG     SD       179.997   20.000   3
 MF3      var_4    CB     CG     SD     CE      -179.968   20.000   1
 MF3      var_5    CG     SD     CE     FZ3       59.943   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
 MF3      chir_01  CA     N      C      CB        positiv
 MF3      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
 MF3      plan-1    N         0.020
 MF3      plan-1    CA        0.020
 MF3      plan-1    HN1       0.020
 MF3      plan-1    HN2       0.020
 MF3      plan-2    C         0.020
 MF3      plan-2    CA        0.020
 MF3      plan-2    O         0.020
 MF3      plan-2    OXT       0.020
# ------------------------------------------------------
