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
MLZ      MLZ 'N-METHYL-LYSINE                     ' peptide            26  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MLZ
#
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
 MLZ           N      N    NH2       0.000      0.000    0.000    0.000
 MLZ           HN1    H    H         0.000      0.973    0.032   -0.264
 MLZ           HN2    H    H         0.000     -0.397   -0.845    0.381
 MLZ           CA     C    CH1       0.000     -0.827    1.167   -0.169
 MLZ           HA     H    H         0.000     -1.579    0.968   -0.945
 MLZ           CB     C    CH2       0.000     -1.534    1.574    1.125
 MLZ           HB2    H    H         0.000     -2.066    2.504    0.914
 MLZ           HB3    H    H         0.000     -0.753    1.763    1.864
 MLZ           CG     C    CH2       0.000     -2.519    0.533    1.672
 MLZ           HG2    H    H         0.000     -1.950   -0.374    1.890
 MLZ           HG3    H    H         0.000     -3.247    0.325    0.886
 MLZ           CD     C    CH2       0.000     -3.248    0.997    2.938
 MLZ           HD2    H    H         0.000     -3.824    1.888    2.680
 MLZ           HD3    H    H         0.000     -2.492    1.256    3.681
 MLZ           CE     C    CH2       0.000     -4.185   -0.070    3.511
 MLZ           HE2    H    H         0.000     -3.595   -0.965    3.719
 MLZ           HE3    H    H         0.000     -4.940   -0.301    2.758
 MLZ           NZ     N    NH1       0.000     -4.837    0.380    4.735
 MLZ           HNZ    H    H         0.000     -4.718    1.295    5.144
 MLZ           CM     C    CH3       0.000     -5.684   -0.667    5.287
 MLZ           HCM3   H    H         0.000     -5.393   -1.605    4.890
 MLZ           HCM2   H    H         0.000     -5.583   -0.685    6.342
 MLZ           HCM1   H    H         0.000     -6.695   -0.476    5.034
 MLZ           C      C    C         0.000      0.090    2.280   -0.637
 MLZ           O      O    OC       -0.500      1.273    2.444   -0.266
 MLZ           OXT    O    OC       -0.500     -0.491    3.065   -1.419
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
 MLZ      N      n/a    CA     START
 MLZ      HN1    N      .      .
 MLZ      HN2    N      .      .
 MLZ      CA     N      C      .
 MLZ      HA     CA     .      .
 MLZ      CB     CA     CG     .
 MLZ      HB2    CB     .      .
 MLZ      HB3    CB     .      .
 MLZ      CG     CB     CD     .
 MLZ      HG2    CG     .      .
 MLZ      HG3    CG     .      .
 MLZ      CD     CG     CE     .
 MLZ      HD2    CD     .      .
 MLZ      HD3    CD     .      .
 MLZ      CE     CD     NZ     .
 MLZ      HE2    CE     .      .
 MLZ      HE3    CE     .      .
 MLZ      NZ     CE     CM     .
 MLZ      HNZ    NZ     .      .
 MLZ      CM     NZ     HCM1   .
 MLZ      HCM3   CM     .      .
 MLZ      HCM2   CM     .      .
 MLZ      HCM1   CM     .      .
 MLZ      C      CA     .      END
 MLZ      O      C      .      .
 MLZ      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
 MLZ      CA     N         single      1.450    0.020
 MLZ      CB     CA        single      1.524    0.020
 MLZ      C      CA        single      1.500    0.020
 MLZ      HA     CA        single      1.099    0.020
 MLZ      CG     CB        single      1.524    0.020
 MLZ      HB2    CB        single      1.092    0.020
 MLZ      HB3    CB        single      1.092    0.020
 MLZ      CD     CG        single      1.524    0.020
 MLZ      HG2    CG        single      1.092    0.020
 MLZ      HG3    CG        single      1.092    0.020
 MLZ      CE     CD        single      1.524    0.020
 MLZ      HD2    CD        single      1.092    0.020
 MLZ      HD3    CD        single      1.092    0.020
 MLZ      NZ     CE        single      1.450    0.020
 MLZ      HE2    CE        single      1.092    0.020
 MLZ      HE3    CE        single      1.092    0.020
 MLZ      CM     NZ        single      1.450    0.020
 MLZ      HCM1   CM        single      1.059    0.020
 MLZ      HCM2   CM        single      1.059    0.020
 MLZ      HCM3   CM        single      1.059    0.020
 MLZ      O      C         deloc       1.250    0.020
 MLZ      OXT    C         deloc       1.250    0.020
 MLZ      HN1    N         single      1.010    0.020
 MLZ      HN2    N         single      1.010    0.020
 MLZ      HNZ    NZ        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
 MLZ      HN1    N      HN2     120.000    3.000
 MLZ      HN1    N      CA      120.000    3.000
 MLZ      HN2    N      CA      120.000    3.000
 MLZ      N      CA     HA      109.470    3.000
 MLZ      N      CA     CB      109.470    3.000
 MLZ      N      CA     C       109.470    3.000
 MLZ      HA     CA     CB      108.340    3.000
 MLZ      HA     CA     C       108.810    3.000
 MLZ      CB     CA     C       109.470    3.000
 MLZ      CA     CB     HB2     109.470    3.000
 MLZ      CA     CB     HB3     109.470    3.000
 MLZ      CA     CB     CG      111.000    3.000
 MLZ      HB2    CB     HB3     107.900    3.000
 MLZ      HB2    CB     CG      109.470    3.000
 MLZ      HB3    CB     CG      109.470    3.000
 MLZ      CB     CG     HG2     109.470    3.000
 MLZ      CB     CG     HG3     109.470    3.000
 MLZ      CB     CG     CD      111.000    3.000
 MLZ      HG2    CG     HG3     107.900    3.000
 MLZ      HG2    CG     CD      109.470    3.000
 MLZ      HG3    CG     CD      109.470    3.000
 MLZ      CG     CD     HD2     109.470    3.000
 MLZ      CG     CD     HD3     109.470    3.000
 MLZ      CG     CD     CE      111.000    3.000
 MLZ      HD2    CD     HD3     107.900    3.000
 MLZ      HD2    CD     CE      109.470    3.000
 MLZ      HD3    CD     CE      109.470    3.000
 MLZ      CD     CE     HE2     109.470    3.000
 MLZ      CD     CE     HE3     109.470    3.000
 MLZ      CD     CE     NZ      112.000    3.000
 MLZ      HE2    CE     HE3     107.900    3.000
 MLZ      HE2    CE     NZ      109.470    3.000
 MLZ      HE3    CE     NZ      109.470    3.000
 MLZ      CE     NZ     HNZ     118.500    3.000
 MLZ      CE     NZ     CM      120.000    3.000
 MLZ      HNZ    NZ     CM      118.500    3.000
 MLZ      NZ     CM     HCM3    109.470    3.000
 MLZ      NZ     CM     HCM2    109.470    3.000
 MLZ      NZ     CM     HCM1    109.470    3.000
 MLZ      HCM3   CM     HCM2    109.470    3.000
 MLZ      HCM3   CM     HCM1    109.470    3.000
 MLZ      HCM2   CM     HCM1    109.470    3.000
 MLZ      CA     C      O       118.500    3.000
 MLZ      CA     C      OXT     118.500    3.000
 MLZ      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
 MLZ      var_1    HN2    N      CA     C        175.000   20.000   1
 MLZ      var_2    N      CA     CB     CG       -62.886   20.000   3
 MLZ      var_3    CA     CB     CG     CD      -177.737   20.000   3
 MLZ      var_4    CB     CG     CD     CE      -177.571   20.000   3
 MLZ      var_5    CG     CD     CE     NZ       178.331   20.000   3
 MLZ      var_6    CD     CE     NZ     CM      -177.933   20.000   3
 MLZ      var_7    CE     NZ     CM     HCM1    -100.621   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
 MLZ      chir_01  CA     N      CB     C         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
 MLZ      plan-1    N         0.020
 MLZ      plan-1    CA        0.020
 MLZ      plan-1    HN1       0.020
 MLZ      plan-1    HN2       0.020
 MLZ      plan-2    NZ        0.020
 MLZ      plan-2    CE        0.020
 MLZ      plan-2    CM        0.020
 MLZ      plan-2    HNZ       0.020
 MLZ      plan-3    C         0.020
 MLZ      plan-3    CA        0.020
 MLZ      plan-3    O         0.020
 MLZ      plan-3    OXT       0.020
# ------------------------------------------------------
