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
MLE      MLE 'N-METHYLLEUCINE                     ' M-peptide          24  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLE
#
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
 MLE           OXT    O    OC       -0.500      0.000    0.000    0.000
 MLE           C      C    C         0.000     -1.003    0.740   -0.104
 MLE           O      O    OC       -0.500     -1.082    1.786    0.578
 MLE           CA     C    CH1       0.000     -2.116    0.373   -1.050
 MLE           HA     H    H         0.000     -2.599    1.288   -1.419
 MLE           N      N    NH1       0.000     -1.565   -0.381   -2.184
 MLE           H      H    H         0.000     -1.455   -1.383   -2.245
 MLE           CN     C    CH3       0.000     -1.206    0.604   -3.213
 MLE           HN3    H    H         0.000     -2.070    1.145   -3.506
 MLE           HN2    H    H         0.000     -0.486    1.279   -2.825
 MLE           HN1    H    H         0.000     -0.801    0.108   -4.058
 MLE           CB     C    CH2       0.000     -3.146   -0.487   -0.318
 MLE           HB2    H    H         0.000     -3.554    0.073    0.526
 MLE           HB3    H    H         0.000     -2.664   -1.396    0.050
 MLE           CG     C    CH1       0.000     -4.275   -0.860   -1.279
 MLE           HG     H    H         0.000     -3.863   -1.424   -2.128
 MLE           CD2    C    CH3       0.000     -4.949    0.413   -1.792
 MLE           HD23   H    H         0.000     -4.237    1.010   -2.301
 MLE           HD22   H    H         0.000     -5.732    0.156   -2.458
 MLE           HD21   H    H         0.000     -5.346    0.958   -0.975
 MLE           CD1    C    CH3       0.000     -5.306   -1.722   -0.546
 MLE           HD13   H    H         0.000     -4.841   -2.604   -0.190
 MLE           HD12   H    H         0.000     -5.704   -1.179    0.272
 MLE           HD11   H    H         0.000     -6.089   -1.981   -1.211
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
 MLE      OXT    n/a    C      START
 MLE      C      OXT    CA     .
 MLE      O      C      .      .
 MLE      CA     C      CB     .
 MLE      HA     CA     .      .
 MLE      N      CA     CN     .
 MLE      H      N      .      .
 MLE      CN     N      HN1    .
 MLE      HN3    CN     .      .
 MLE      HN2    CN     .      .
 MLE      HN1    CN     .      .
 MLE      CB     CA     CG     .
 MLE      HB2    CB     .      .
 MLE      HB3    CB     .      .
 MLE      CG     CB     CD1    .
 MLE      HG     CG     .      .
 MLE      CD2    CG     HD21   .
 MLE      HD23   CD2    .      .
 MLE      HD22   CD2    .      .
 MLE      HD21   CD2    .      .
 MLE      CD1    CG     HD11   .
 MLE      HD13   CD1    .      .
 MLE      HD12   CD1    .      .
 MLE      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
 MLE      CN     N         single      1.450    0.020
 MLE      N      CA        single      1.450    0.020
 MLE      H      N         single      1.010    0.020
 MLE      HN1    CN        single      1.059    0.020
 MLE      HN2    CN        single      1.059    0.020
 MLE      HN3    CN        single      1.059    0.020
 MLE      CB     CA        single      1.524    0.020
 MLE      CA     C         single      1.500    0.020
 MLE      HA     CA        single      1.099    0.020
 MLE      CG     CB        single      1.524    0.020
 MLE      HB2    CB        single      1.092    0.020
 MLE      HB3    CB        single      1.092    0.020
 MLE      CD1    CG        single      1.524    0.020
 MLE      CD2    CG        single      1.524    0.020
 MLE      HG     CG        single      1.099    0.020
 MLE      HD11   CD1       single      1.059    0.020
 MLE      HD12   CD1       single      1.059    0.020
 MLE      HD13   CD1       single      1.059    0.020
 MLE      HD21   CD2       single      1.059    0.020
 MLE      HD22   CD2       single      1.059    0.020
 MLE      HD23   CD2       single      1.059    0.020
 MLE      O      C         deloc       1.250    0.020
 MLE      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
 MLE      OXT    C      O       123.000    3.000
 MLE      OXT    C      CA      118.500    3.000
 MLE      O      C      CA      118.500    3.000
 MLE      C      CA     HA      108.810    3.000
 MLE      C      CA     N       111.600    3.000
 MLE      C      CA     CB      109.470    3.000
 MLE      HA     CA     N       108.550    3.000
 MLE      HA     CA     CB      108.340    3.000
 MLE      N      CA     CB      110.000    3.000
 MLE      CA     N      H       118.500    3.000
 MLE      CA     N      CN      120.000    3.000
 MLE      H      N      CN      118.500    3.000
 MLE      N      CN     HN3     109.470    3.000
 MLE      N      CN     HN2     109.470    3.000
 MLE      N      CN     HN1     109.470    3.000
 MLE      HN3    CN     HN2     109.470    3.000
 MLE      HN3    CN     HN1     109.470    3.000
 MLE      HN2    CN     HN1     109.470    3.000
 MLE      CA     CB     HB2     109.470    3.000
 MLE      CA     CB     HB3     109.470    3.000
 MLE      CA     CB     CG      111.000    3.000
 MLE      HB2    CB     HB3     107.900    3.000
 MLE      HB2    CB     CG      109.470    3.000
 MLE      HB3    CB     CG      109.470    3.000
 MLE      CB     CG     HG      108.340    3.000
 MLE      CB     CG     CD2     111.000    3.000
 MLE      CB     CG     CD1     111.000    3.000
 MLE      HG     CG     CD2     108.340    3.000
 MLE      HG     CG     CD1     108.340    3.000
 MLE      CD2    CG     CD1     111.000    3.000
 MLE      CG     CD2    HD23    109.470    3.000
 MLE      CG     CD2    HD22    109.470    3.000
 MLE      CG     CD2    HD21    109.470    3.000
 MLE      HD23   CD2    HD22    109.470    3.000
 MLE      HD23   CD2    HD21    109.470    3.000
 MLE      HD22   CD2    HD21    109.470    3.000
 MLE      CG     CD1    HD13    109.470    3.000
 MLE      CG     CD1    HD12    109.470    3.000
 MLE      CG     CD1    HD11    109.470    3.000
 MLE      HD13   CD1    HD12    109.470    3.000
 MLE      HD13   CD1    HD11    109.470    3.000
 MLE      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
 MLE      var_1    OXT    C      CA     CB        89.987   20.000   3
 MLE      var_2    C      CA     N      CN       -89.987   20.000   3
 MLE      var_3    CA     N      CN     HN1      179.960   20.000   1
 MLE      var_4    C      CA     CB     CG       179.995   20.000   3
 MLE      var_5    CA     CB     CG     CD1      179.980   20.000   3
 MLE      var_6    CB     CG     CD2    HD21     -59.956   20.000   3
 MLE      var_7    CB     CG     CD1    HD11    -179.980   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
 MLE      chir_01  CA     N      CB     C         negativ
 MLE      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
 MLE      plan-1    N         0.020
 MLE      plan-1    CN        0.020
 MLE      plan-1    CA        0.020
 MLE      plan-1    H         0.020
 MLE      plan-2    C         0.020
 MLE      plan-2    CA        0.020
 MLE      plan-2    O         0.020
 MLE      plan-2    OXT       0.020
# ------------------------------------------------------
