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
CLE      CLE 'LEUCINE AMIDE                       ' non-polymer        23   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLE
#
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
 CLE           O      O    O         0.000      0.000    0.000    0.000
 CLE           C      C    C         0.000     -0.667    0.484    0.889
 CLE           N2     N    NH2       0.000     -0.071    0.919    2.017
 CLE           HN22   H    H         0.000     -0.624    1.324    2.763
 CLE           HN21   H    H         0.000      0.933    0.844    2.125
 CLE           CA     C    CH1       0.000     -2.161    0.595    0.735
 CLE           HA     H    H         0.000     -2.524    1.466    1.299
 CLE           N      N    NH2       0.000     -2.495    0.759   -0.686
 CLE           H      H    H         0.000     -1.761    0.875   -1.374
 CLE           H2     H    H         0.000     -3.463    0.756   -0.988
 CLE           CB     C    CH2       0.000     -2.826   -0.672    1.272
 CLE           HB2    H    H         0.000     -2.576   -0.794    2.328
 CLE           HB3    H    H         0.000     -2.465   -1.537    0.711
 CLE           CG     C    CH1       0.000     -4.344   -0.558    1.115
 CLE           HG     H    H         0.000     -4.594   -0.436    0.052
 CLE           CD2    C    CH3       0.000     -4.848    0.654    1.900
 CLE           HD23   H    H         0.000     -4.388    1.533    1.528
 CLE           HD22   H    H         0.000     -5.899    0.734    1.791
 CLE           HD21   H    H         0.000     -4.607    0.537    2.925
 CLE           CD1    C    CH3       0.000     -5.009   -1.827    1.653
 CLE           HD13   H    H         0.000     -4.661   -2.667    1.110
 CLE           HD12   H    H         0.000     -4.768   -1.945    2.678
 CLE           HD11   H    H         0.000     -6.060   -1.749    1.545
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
 CLE      O      n/a    C      START
 CLE      C      O      CA     .
 CLE      N2     C      HN21   .
 CLE      HN22   N2     .      .
 CLE      HN21   N2     .      .
 CLE      CA     C      CB     .
 CLE      HA     CA     .      .
 CLE      N      CA     H2     .
 CLE      H      N      .      .
 CLE      H2     N      .      .
 CLE      CB     CA     CG     .
 CLE      HB2    CB     .      .
 CLE      HB3    CB     .      .
 CLE      CG     CB     CD1    .
 CLE      HG     CG     .      .
 CLE      CD2    CG     HD21   .
 CLE      HD23   CD2    .      .
 CLE      HD22   CD2    .      .
 CLE      HD21   CD2    .      .
 CLE      CD1    CG     HD11   .
 CLE      HD13   CD1    .      .
 CLE      HD12   CD1    .      .
 CLE      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
 CLE      N      CA        single      1.450    0.020
 CLE      H2     N         single      1.010    0.020
 CLE      H      N         single      1.010    0.020
 CLE      CB     CA        single      1.524    0.020
 CLE      CA     C         single      1.500    0.020
 CLE      HA     CA        single      1.099    0.020
 CLE      CG     CB        single      1.524    0.020
 CLE      HB2    CB        single      1.092    0.020
 CLE      HB3    CB        single      1.092    0.020
 CLE      CD1    CG        single      1.524    0.020
 CLE      CD2    CG        single      1.524    0.020
 CLE      HG     CG        single      1.099    0.020
 CLE      HD11   CD1       single      1.059    0.020
 CLE      HD12   CD1       single      1.059    0.020
 CLE      HD13   CD1       single      1.059    0.020
 CLE      HD21   CD2       single      1.059    0.020
 CLE      HD22   CD2       single      1.059    0.020
 CLE      HD23   CD2       single      1.059    0.020
 CLE      C      O         double      1.220    0.020
 CLE      N2     C         single      1.332    0.020
 CLE      HN21   N2        single      1.010    0.020
 CLE      HN22   N2        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
 CLE      O      C      N2      123.000    3.000
 CLE      O      C      CA      120.500    3.000
 CLE      N2     C      CA      120.000    3.000
 CLE      C      N2     HN22    120.000    3.000
 CLE      C      N2     HN21    120.000    3.000
 CLE      HN22   N2     HN21    120.000    3.000
 CLE      C      CA     HA      108.810    3.000
 CLE      C      CA     N       109.470    3.000
 CLE      C      CA     CB      109.470    3.000
 CLE      HA     CA     N       109.470    3.000
 CLE      HA     CA     CB      108.340    3.000
 CLE      N      CA     CB      109.470    3.000
 CLE      CA     N      H       120.000    3.000
 CLE      CA     N      H2      120.000    3.000
 CLE      H      N      H2      120.000    3.000
 CLE      CA     CB     HB2     109.470    3.000
 CLE      CA     CB     HB3     109.470    3.000
 CLE      CA     CB     CG      111.000    3.000
 CLE      HB2    CB     HB3     107.900    3.000
 CLE      HB2    CB     CG      109.470    3.000
 CLE      HB3    CB     CG      109.470    3.000
 CLE      CB     CG     HG      108.340    3.000
 CLE      CB     CG     CD2     111.000    3.000
 CLE      CB     CG     CD1     111.000    3.000
 CLE      HG     CG     CD2     108.340    3.000
 CLE      HG     CG     CD1     108.340    3.000
 CLE      CD2    CG     CD1     111.000    3.000
 CLE      CG     CD2    HD23    109.470    3.000
 CLE      CG     CD2    HD22    109.470    3.000
 CLE      CG     CD2    HD21    109.470    3.000
 CLE      HD23   CD2    HD22    109.470    3.000
 CLE      HD23   CD2    HD21    109.470    3.000
 CLE      HD22   CD2    HD21    109.470    3.000
 CLE      CG     CD1    HD13    109.470    3.000
 CLE      CG     CD1    HD12    109.470    3.000
 CLE      CG     CD1    HD11    109.470    3.000
 CLE      HD13   CD1    HD12    109.470    3.000
 CLE      HD13   CD1    HD11    109.470    3.000
 CLE      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
 CLE      CONST_1  O      C      N2     HN21       0.000    0.000   0
 CLE      var_1    O      C      CA     CB        89.924   20.000   3
 CLE      var_2    C      CA     N      H2       173.820   20.000   1
 CLE      var_3    C      CA     CB     CG       179.991   20.000   3
 CLE      var_4    CA     CB     CG     CD1     -179.977   20.000   3
 CLE      var_5    CB     CG     CD2    HD21     -60.023   20.000   3
 CLE      var_6    CB     CG     CD1    HD11    -179.992   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
 CLE      chir_01  CA     N      CB     C         negativ
 CLE      chir_02  CG     CB     CD1    CD2       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
 CLE      plan-1    N         0.020
 CLE      plan-1    CA        0.020
 CLE      plan-1    H2        0.020
 CLE      plan-1    H         0.020
 CLE      plan-2    C         0.020
 CLE      plan-2    CA        0.020
 CLE      plan-2    O         0.020
 CLE      plan-2    N2        0.020
 CLE      plan-2    HN22      0.020
 CLE      plan-2    HN21      0.020
 CLE      plan-3    N2        0.020
 CLE      plan-3    C         0.020
 CLE      plan-3    HN21      0.020
 CLE      plan-3    HN22      0.020
# ------------------------------------------------------
