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
OBF      OBF '(2S)-2-amino-4,4-difluorobutanoic ac' peptide            15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OBF
#
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
 OBF           N      N    NH2       0.000      0.000    0.000    0.000
 OBF           HN1    H    H         0.000      0.230   -0.985   -0.059
 OBF           HN2    H    H         0.000      0.727    0.690   -0.150
 OBF           CA     C    CH1       0.000     -1.373    0.424    0.300
 OBF           HA     H    H         0.000     -1.394    0.940    1.270
 OBF           CB     C    CH2       0.000     -1.865    1.375   -0.794
 OBF           H1B    H    H         0.000     -2.915    1.619   -0.620
 OBF           H2B    H    H         0.000     -1.762    0.892   -1.768
 OBF           CG     C    CH1       0.000     -1.030    2.657   -0.767
 OBF           HG     H    H         0.000     -1.063    3.094    0.241
 OBF           FG1    F    F         0.000      0.295    2.358   -1.102
 OBF           FG2    F    F         0.000     -1.550    3.571   -1.690
 OBF           C      C    C         0.000     -2.272   -0.785    0.354
 OBF           O      O    OC       -0.500     -1.918   -1.853   -0.193
 OBF           OXT    O    OC       -0.500     -3.372   -0.720    0.946
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
 OBF      N      n/a    CA     START
 OBF      HN1    N      .      .
 OBF      HN2    N      .      .
 OBF      CA     N      C      .
 OBF      HA     CA     .      .
 OBF      CB     CA     CG     .
 OBF      H1B    CB     .      .
 OBF      H2B    CB     .      .
 OBF      CG     CB     FG2    .
 OBF      HG     CG     .      .
 OBF      FG1    CG     .      .
 OBF      FG2    CG     .      .
 OBF      C      CA     .      END
 OBF      O      C      .      .
 OBF      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
 OBF      CA     N         single      1.450    0.020
 OBF      C      CA        single      1.500    0.020
 OBF      HA     CA        single      1.099    0.020
 OBF      CB     CA        single      1.524    0.020
 OBF      CG     CB        single      1.524    0.020
 OBF      HG     CG        single      1.099    0.020
 OBF      FG1    CG        single      1.370    0.020
 OBF      FG2    CG        single      1.370    0.020
 OBF      OXT    C         deloc       1.250    0.020
 OBF      O      C         deloc       1.250    0.020
 OBF      H1B    CB        single      1.092    0.020
 OBF      H2B    CB        single      1.092    0.020
 OBF      HN1    N         single      1.010    0.020
 OBF      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
 OBF      HN1    N      HN2     120.000    3.000
 OBF      HN1    N      CA      120.000    3.000
 OBF      HN2    N      CA      120.000    3.000
 OBF      N      CA     HA      109.470    3.000
 OBF      N      CA     CB      109.470    3.000
 OBF      N      CA     C       109.470    3.000
 OBF      HA     CA     CB      108.340    3.000
 OBF      HA     CA     C       108.810    3.000
 OBF      CB     CA     C       109.470    3.000
 OBF      CA     CB     H1B     109.470    3.000
 OBF      CA     CB     H2B     109.470    3.000
 OBF      CA     CB     CG      111.000    3.000
 OBF      H1B    CB     H2B     107.900    3.000
 OBF      H1B    CB     CG      109.470    3.000
 OBF      H2B    CB     CG      109.470    3.000
 OBF      CB     CG     HG      108.340    3.000
 OBF      CB     CG     FG1     109.500    3.000
 OBF      CB     CG     FG2     109.500    3.000
 OBF      HG     CG     FG1     109.500    3.000
 OBF      HG     CG     FG2     109.500    3.000
 OBF      FG1    CG     FG2     109.500    3.000
 OBF      CA     C      O       118.500    3.000
 OBF      CA     C      OXT     118.500    3.000
 OBF      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
 OBF      var_1    HN2    N      CA     C        175.000   20.000   1
 OBF      var_2    N      CA     CB     CG       -65.012   20.000   3
 OBF      var_3    CA     CB     CG     FG2     -175.015   20.000   3
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
 OBF      chir_01  CA     N      CB     C         negativ
 OBF      chir_02  CG     CB     FG1    FG2       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
 OBF      plan-1    N         0.020
 OBF      plan-1    CA        0.020
 OBF      plan-1    HN1       0.020
 OBF      plan-1    HN2       0.020
 OBF      plan-2    C         0.020
 OBF      plan-2    CA        0.020
 OBF      plan-2    O         0.020
 OBF      plan-2    OXT       0.020
# ------------------------------------------------------
