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
LED      LED '(4R)-5-OXO-L-LEUCINE                ' peptide            20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LED
#
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
 LED           N      N    NH2       0.000      0.000    0.000    0.000
 LED           HN1    H    H         0.000      0.328   -0.415    0.864
 LED           HN2    H    H         0.000      0.505   -0.177   -0.860
 LED           CA     C    CH1       0.000     -1.196    0.850   -0.005
 LED           HA     H    H         0.000     -0.913    1.884   -0.246
 LED           CB     C    CH2       0.000     -2.204    0.333   -1.043
 LED           HBC1   H    H         0.000     -3.067    0.999   -0.978
 LED           HBC2   H    H         0.000     -2.490   -0.666   -0.708
 LED           CG     C    CH1       0.000     -1.715    0.265   -2.502
 LED           HG     H    H         0.000     -0.765   -0.288   -2.488
 LED           CD1    C    CH3       0.000     -2.655   -0.512   -3.416
 LED           HD13   H    H         0.000     -3.475   -0.875   -2.852
 LED           HD12   H    H         0.000     -3.010    0.127   -4.183
 LED           HD11   H    H         0.000     -2.135   -1.327   -3.847
 LED           CD2    C    C1        0.000     -1.401    1.648   -3.043
 LED           HD2    H    H         0.000     -0.977    1.715   -4.031
 LED           OE     O    O         0.000     -1.596    2.694   -2.433
 LED           C      C    C         0.000     -1.751    0.788    1.406
 LED           O      O    OC       -0.500     -1.295    0.064    2.319
 LED           OXT    O    OC       -0.500     -2.741    1.535    1.569
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
 LED      N      n/a    CA     START
 LED      HN1    N      .      .
 LED      HN2    N      .      .
 LED      CA     N      C      .
 LED      HA     CA     .      .
 LED      CB     CA     CG     .
 LED      HBC1   CB     .      .
 LED      HBC2   CB     .      .
 LED      CG     CB     CD2    .
 LED      HG     CG     .      .
 LED      CD1    CG     HD11   .
 LED      HD13   CD1    .      .
 LED      HD12   CD1    .      .
 LED      HD11   CD1    .      .
 LED      CD2    CG     OE     .
 LED      HD2    CD2    .      .
 LED      OE     CD2    .      .
 LED      C      CA     .      END
 LED      O      C      .      .
 LED      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
 LED      CA     N         single      1.450    0.020
 LED      CB     CA        single      1.524    0.020
 LED      C      CA        single      1.500    0.020
 LED      HA     CA        single      1.099    0.020
 LED      CG     CB        single      1.524    0.020
 LED      HBC1   CB        single      1.092    0.020
 LED      HBC2   CB        single      1.092    0.020
 LED      CD1    CG        single      1.524    0.020
 LED      CD2    CG        single      1.510    0.020
 LED      HG     CG        single      1.099    0.020
 LED      HD11   CD1       single      1.059    0.020
 LED      HD12   CD1       single      1.059    0.020
 LED      HD13   CD1       single      1.059    0.020
 LED      OE     CD2       double      1.220    0.020
 LED      HD2    CD2       single      1.077    0.020
 LED      O      C         deloc       1.250    0.020
 LED      OXT    C         deloc       1.250    0.020
 LED      HN1    N         single      1.010    0.020
 LED      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
 LED      HN1    N      HN2     120.000    3.000
 LED      HN1    N      CA      120.000    3.000
 LED      HN2    N      CA      120.000    3.000
 LED      N      CA     HA      109.470    3.000
 LED      N      CA     CB      109.470    3.000
 LED      N      CA     C       109.470    3.000
 LED      HA     CA     CB      108.340    3.000
 LED      HA     CA     C       108.810    3.000
 LED      CB     CA     C       109.470    3.000
 LED      CA     CB     HBC1    109.470    3.000
 LED      CA     CB     HBC2    109.470    3.000
 LED      CA     CB     CG      111.000    3.000
 LED      HBC1   CB     HBC2    107.900    3.000
 LED      HBC1   CB     CG      109.470    3.000
 LED      HBC2   CB     CG      109.470    3.000
 LED      CB     CG     HG      108.340    3.000
 LED      CB     CG     CD1     111.000    3.000
 LED      CB     CG     CD2     109.470    3.000
 LED      HG     CG     CD1     108.340    3.000
 LED      HG     CG     CD2     108.810    3.000
 LED      CD1    CG     CD2     109.470    3.000
 LED      CG     CD1    HD13    109.470    3.000
 LED      CG     CD1    HD12    109.470    3.000
 LED      CG     CD1    HD11    109.470    3.000
 LED      HD13   CD1    HD12    109.470    3.000
 LED      HD13   CD1    HD11    109.470    3.000
 LED      HD12   CD1    HD11    109.470    3.000
 LED      CG     CD2    HD2     120.000    3.000
 LED      CG     CD2    OE      120.500    3.000
 LED      HD2    CD2    OE      123.000    3.000
 LED      CA     C      O       118.500    3.000
 LED      CA     C      OXT     118.500    3.000
 LED      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
 LED      var_1    HN2    N      CA     C        175.000   20.000   1
 LED      var_2    N      CA     CB     CG       -58.946   20.000   3
 LED      var_3    CA     CB     CG     CD2      -64.117   20.000   3
 LED      var_4    CB     CG     CD1    HD11    -120.855   20.000   3
 LED      var_5    CB     CG     CD2    OE        -4.666   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
 LED      chir_01  CA     N      CB     C         negativ
 LED      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
 LED      plan-1    N         0.020
 LED      plan-1    CA        0.020
 LED      plan-1    HN1       0.020
 LED      plan-1    HN2       0.020
 LED      plan-2    CD2       0.020
 LED      plan-2    CG        0.020
 LED      plan-2    OE        0.020
 LED      plan-2    HD2       0.020
 LED      plan-3    C         0.020
 LED      plan-3    CA        0.020
 LED      plan-3    O         0.020
 LED      plan-3    OXT       0.020
# ------------------------------------------------------
