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
LEF      LEF '(4S)-5-FLUORO-L-LEUCINE             ' peptide            21  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEF
#
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
 LEF           N      N    NH2       0.000      0.000    0.000    0.000
 LEF           HN1    H    H         0.000      0.771   -0.657   -0.029
 LEF           HN2    H    H         0.000     -0.238    0.524   -0.834
 LEF           CA     C    CH1       0.000     -0.765    0.192    1.239
 LEF           HA     H    H         0.000     -0.616    1.217    1.606
 LEF           CB     C    CH2       0.000     -2.250   -0.040    0.962
 LEF           HB3    H    H         0.000     -2.818    0.101    1.884
 LEF           HB2    H    H         0.000     -2.397   -1.059    0.598
 LEF           CG     C    CH1       0.000     -2.734    0.955   -0.094
 LEF           HG     H    H         0.000     -2.161    0.812   -1.021
 LEF           CD2    C    CH3       0.000     -2.526    2.382    0.417
 LEF           HD23   H    H         0.000     -1.497    2.543    0.610
 LEF           HD22   H    H         0.000     -2.860    3.072   -0.314
 LEF           HD21   H    H         0.000     -3.078    2.522    1.311
 LEF           CD1    C    CH2       0.000     -4.220    0.724   -0.372
 LEF           HD13   H    H         0.000     -4.788    0.865    0.550
 LEF           HD12   H    H         0.000     -4.367   -0.295   -0.737
 LEF           F1     F    F         0.000     -4.662    1.635   -1.338
 LEF           C      C    C         0.000     -0.288   -0.789    2.279
 LEF           O      O    OC       -0.500      0.165   -1.901    1.930
 LEF           OXT    O    OC       -0.500     -0.347   -0.491    3.492
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
 LEF      N      n/a    CA     START
 LEF      HN1    N      .      .
 LEF      HN2    N      .      .
 LEF      CA     N      C      .
 LEF      HA     CA     .      .
 LEF      CB     CA     CG     .
 LEF      HB3    CB     .      .
 LEF      HB2    CB     .      .
 LEF      CG     CB     CD1    .
 LEF      HG     CG     .      .
 LEF      CD2    CG     HD21   .
 LEF      HD23   CD2    .      .
 LEF      HD22   CD2    .      .
 LEF      HD21   CD2    .      .
 LEF      CD1    CG     F1     .
 LEF      HD13   CD1    .      .
 LEF      HD12   CD1    .      .
 LEF      F1     CD1    .      .
 LEF      C      CA     .      END
 LEF      O      C      .      .
 LEF      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
 LEF      CD1    CG        single      1.524    0.020
 LEF      F1     CD1       single      1.370    0.020
 LEF      HD12   CD1       single      1.092    0.020
 LEF      HD13   CD1       single      1.092    0.020
 LEF      CD2    CG        single      1.524    0.020
 LEF      HD21   CD2       single      1.059    0.020
 LEF      HD22   CD2       single      1.059    0.020
 LEF      HD23   CD2       single      1.059    0.020
 LEF      CG     CB        single      1.524    0.020
 LEF      HG     CG        single      1.099    0.020
 LEF      CB     CA        single      1.524    0.020
 LEF      HB3    CB        single      1.092    0.020
 LEF      HB2    CB        single      1.092    0.020
 LEF      CA     N         single      1.450    0.020
 LEF      C      CA        single      1.500    0.020
 LEF      HA     CA        single      1.099    0.020
 LEF      O      C         deloc       1.250    0.020
 LEF      OXT    C         deloc       1.250    0.020
 LEF      HN1    N         single      1.010    0.020
 LEF      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
 LEF      HN1    N      HN2     120.000    3.000
 LEF      HN1    N      CA      120.000    3.000
 LEF      HN2    N      CA      120.000    3.000
 LEF      N      CA     HA      109.470    3.000
 LEF      N      CA     CB      109.470    3.000
 LEF      N      CA     C       109.470    3.000
 LEF      HA     CA     CB      108.340    3.000
 LEF      HA     CA     C       108.810    3.000
 LEF      CB     CA     C       109.470    3.000
 LEF      CA     CB     HB3     109.470    3.000
 LEF      CA     CB     HB2     109.470    3.000
 LEF      CA     CB     CG      111.000    3.000
 LEF      HB3    CB     HB2     107.900    3.000
 LEF      HB3    CB     CG      109.470    3.000
 LEF      HB2    CB     CG      109.470    3.000
 LEF      CB     CG     HG      108.340    3.000
 LEF      CB     CG     CD2     111.000    3.000
 LEF      CB     CG     CD1     109.470    3.000
 LEF      HG     CG     CD2     108.340    3.000
 LEF      HG     CG     CD1     108.340    3.000
 LEF      CD2    CG     CD1     111.000    3.000
 LEF      CG     CD2    HD23    109.470    3.000
 LEF      CG     CD2    HD22    109.470    3.000
 LEF      CG     CD2    HD21    109.470    3.000
 LEF      HD23   CD2    HD22    109.470    3.000
 LEF      HD23   CD2    HD21    109.470    3.000
 LEF      HD22   CD2    HD21    109.470    3.000
 LEF      CG     CD1    HD13    109.470    3.000
 LEF      CG     CD1    HD12    109.470    3.000
 LEF      CG     CD1    F1      109.500    3.000
 LEF      HD13   CD1    HD12    107.900    3.000
 LEF      HD13   CD1    F1      109.500    3.000
 LEF      HD12   CD1    F1      109.500    3.000
 LEF      CA     C      O       118.500    3.000
 LEF      CA     C      OXT     118.500    3.000
 LEF      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
 LEF      var_1    HN2    N      CA     C        175.000   20.000   1
 LEF      var_2    N      CA     CB     CG       -60.012   20.000   3
 LEF      var_3    CA     CB     CG     CD1     -179.996   20.000   3
 LEF      var_4    CB     CG     CD2    HD21     -60.071   20.000   3
 LEF      var_5    CB     CG     CD1    F1       179.971   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
 LEF      chir_01  CG     CD1    CD2    CB        negativ
 LEF      chir_02  CA     CB     N      C         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
 LEF      plan-1    N         0.020
 LEF      plan-1    CA        0.020
 LEF      plan-1    HN1       0.020
 LEF      plan-1    HN2       0.020
 LEF      plan-2    C         0.020
 LEF      plan-2    CA        0.020
 LEF      plan-2    O         0.020
 LEF      plan-2    OXT       0.020
# ------------------------------------------------------
