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
DFI      DFI '2,2-DIFLUOROSTATINE                 ' non-polymer        28  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFI
#
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
 DFI           OXT    O    OC       -0.500      0.000    0.000    0.000
 DFI           C      C    C         0.000     -0.985    0.721   -0.273
 DFI           O      O    OC       -0.500     -1.034    1.321   -1.370
 DFI           CM     C    CT        0.000     -2.111    0.867    0.717
 DFI           F1     F    F         0.000     -2.700    2.127    0.571
 DFI           F2     F    F         0.000     -1.609    0.735    2.016
 DFI           CH     C    CH1       0.000     -3.158   -0.218    0.464
 DFI           HC     H    H         0.000     -2.696   -1.208    0.579
 DFI           OH     O    OH1       0.000     -3.672   -0.083   -0.864
 DFI           HH     H    H         0.000     -4.078    0.788   -0.965
 DFI           CA     C    CH1       0.000     -4.300   -0.070    1.469
 DFI           HA     H    H         0.000     -3.906   -0.173    2.489
 DFI           N      N    NH2       0.000     -4.920    1.254    1.314
 DFI           H2     H    H         0.000     -4.515    1.938    0.685
 DFI           H      H    H         0.000     -5.755    1.492    1.836
 DFI           CB     C    CH2       0.000     -5.348   -1.154    1.214
 DFI           HB2    H    H         0.000     -4.887   -2.138    1.326
 DFI           HB3    H    H         0.000     -5.739   -1.050    0.200
 DFI           CG     C    CH1       0.000     -6.491   -1.006    2.220
 DFI           HG     H    H         0.000     -6.955   -0.016    2.106
 DFI           CD2    C    CH3       0.000     -5.943   -1.150    3.641
 DFI           HD23   H    H         0.000     -5.217   -0.399    3.818
 DFI           HD22   H    H         0.000     -6.734   -1.048    4.338
 DFI           HD21   H    H         0.000     -5.496   -2.104    3.753
 DFI           CD1    C    CH3       0.000     -7.539   -2.092    1.966
 DFI           HD13   H    H         0.000     -7.920   -1.992    0.982
 DFI           HD12   H    H         0.000     -7.094   -3.047    2.076
 DFI           HD11   H    H         0.000     -8.331   -1.990    2.662
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
 DFI      OXT    n/a    C      START
 DFI      C      OXT    CM     .
 DFI      O      C      .      .
 DFI      CM     C      CH     .
 DFI      F1     CM     .      .
 DFI      F2     CM     .      .
 DFI      CH     CM     CA     .
 DFI      HC     CH     .      .
 DFI      OH     CH     HH     .
 DFI      HH     OH     .      .
 DFI      CA     CH     CB     .
 DFI      HA     CA     .      .
 DFI      N      CA     H      .
 DFI      H2     N      .      .
 DFI      H      N      .      .
 DFI      CB     CA     CG     .
 DFI      HB2    CB     .      .
 DFI      HB3    CB     .      .
 DFI      CG     CB     CD1    .
 DFI      HG     CG     .      .
 DFI      CD2    CG     HD21   .
 DFI      HD23   CD2    .      .
 DFI      HD22   CD2    .      .
 DFI      HD21   CD2    .      .
 DFI      CD1    CG     HD11   .
 DFI      HD13   CD1    .      .
 DFI      HD12   CD1    .      .
 DFI      HD11   CD1    .      END
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
 DFI      N      CA        single      1.450    0.020
 DFI      H      N         single      1.010    0.020
 DFI      H2     N         single      1.010    0.020
 DFI      CB     CA        single      1.524    0.020
 DFI      CA     CH        single      1.524    0.020
 DFI      HA     CA        single      1.099    0.020
 DFI      CG     CB        single      1.524    0.020
 DFI      HB2    CB        single      1.092    0.020
 DFI      HB3    CB        single      1.092    0.020
 DFI      CD1    CG        single      1.524    0.020
 DFI      CD2    CG        single      1.524    0.020
 DFI      HG     CG        single      1.099    0.020
 DFI      HD11   CD1       single      1.059    0.020
 DFI      HD12   CD1       single      1.059    0.020
 DFI      HD13   CD1       single      1.059    0.020
 DFI      HD21   CD2       single      1.059    0.020
 DFI      HD22   CD2       single      1.059    0.020
 DFI      HD23   CD2       single      1.059    0.020
 DFI      OH     CH        single      1.432    0.020
 DFI      CH     CM        single      1.524    0.020
 DFI      HC     CH        single      1.099    0.020
 DFI      HH     OH        single      0.967    0.020
 DFI      F1     CM        single      1.320    0.020
 DFI      F2     CM        single      1.320    0.020
 DFI      CM     C         single      1.507    0.020
 DFI      O      C         deloc       1.250    0.020
 DFI      C      OXT       deloc       1.250    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
 DFI      OXT    C      O       123.000    3.000
 DFI      OXT    C      CM      118.500    3.000
 DFI      O      C      CM      118.500    3.000
 DFI      C      CM     F1      109.470    3.000
 DFI      C      CM     F2      109.470    3.000
 DFI      C      CM     CH      109.470    3.000
 DFI      F1     CM     F2      109.470    3.000
 DFI      F1     CM     CH      109.470    3.000
 DFI      F2     CM     CH      109.470    3.000
 DFI      CM     CH     HC      108.340    3.000
 DFI      CM     CH     OH      109.470    3.000
 DFI      CM     CH     CA      111.000    3.000
 DFI      HC     CH     OH      109.470    3.000
 DFI      HC     CH     CA      108.340    3.000
 DFI      OH     CH     CA      109.470    3.000
 DFI      CH     OH     HH      109.470    3.000
 DFI      CH     CA     HA      108.340    3.000
 DFI      CH     CA     N       109.470    3.000
 DFI      CH     CA     CB      111.000    3.000
 DFI      HA     CA     N       109.470    3.000
 DFI      HA     CA     CB      108.340    3.000
 DFI      N      CA     CB      109.470    3.000
 DFI      CA     N      H2      120.000    3.000
 DFI      CA     N      H       120.000    3.000
 DFI      H2     N      H       120.000    3.000
 DFI      CA     CB     HB2     109.470    3.000
 DFI      CA     CB     HB3     109.470    3.000
 DFI      CA     CB     CG      111.000    3.000
 DFI      HB2    CB     HB3     107.900    3.000
 DFI      HB2    CB     CG      109.470    3.000
 DFI      HB3    CB     CG      109.470    3.000
 DFI      CB     CG     HG      108.340    3.000
 DFI      CB     CG     CD2     111.000    3.000
 DFI      CB     CG     CD1     111.000    3.000
 DFI      HG     CG     CD2     108.340    3.000
 DFI      HG     CG     CD1     108.340    3.000
 DFI      CD2    CG     CD1     111.000    3.000
 DFI      CG     CD2    HD23    109.470    3.000
 DFI      CG     CD2    HD22    109.470    3.000
 DFI      CG     CD2    HD21    109.470    3.000
 DFI      HD23   CD2    HD22    109.470    3.000
 DFI      HD23   CD2    HD21    109.470    3.000
 DFI      HD22   CD2    HD21    109.470    3.000
 DFI      CG     CD1    HD13    109.470    3.000
 DFI      CG     CD1    HD12    109.470    3.000
 DFI      CG     CD1    HD11    109.470    3.000
 DFI      HD13   CD1    HD12    109.470    3.000
 DFI      HD13   CD1    HD11    109.470    3.000
 DFI      HD12   CD1    HD11    109.470    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
 DFI      var_1    OXT    C      CM     CH       -89.937   20.000   1
 DFI      var_2    C      CM     CH     CA       179.996   20.000   1
 DFI      var_3    CM     CH     OH     HH       -59.993   20.000   1
 DFI      var_4    CM     CH     CA     CB       179.943   20.000   3
 DFI      var_5    CH     CA     N      H        173.814   20.000   1
 DFI      var_6    CH     CA     CB     CG       179.971   20.000   3
 DFI      var_7    CA     CB     CG     CD1     -179.971   20.000   3
 DFI      var_8    CB     CG     CD2    HD21     -60.029   20.000   3
 DFI      var_9    CB     CG     CD1    HD11    -179.974   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
 DFI      chir_01  CA     N      CB     CH        negativ
 DFI      chir_02  CG     CB     CD1    CD2       negativ
 DFI      chir_03  CH     CA     OH     CM        negativ
 DFI      chir_04  CM     CH     F1     F2        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
 DFI      plan-1    N         0.020
 DFI      plan-1    CA        0.020
 DFI      plan-1    H         0.020
 DFI      plan-1    H2        0.020
 DFI      plan-2    C         0.020
 DFI      plan-2    CM        0.020
 DFI      plan-2    O         0.020
 DFI      plan-2    OXT       0.020
# ------------------------------------------------------
