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
LDH      LDH 'N~6~-ETHYL-L-LYSINE                 ' peptide            29  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LDH
#
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
 LDH           N      N    NH2       0.000      0.000    0.000    0.000
 LDH           HN1    H    H         0.000      0.902   -0.029   -0.461
 LDH           HN2    H    H         0.000     -0.426    0.897    0.202
 LDH           CA     C    CH1       0.000     -0.683   -1.246    0.372
 LDH           HA     H    H         0.000     -0.757   -1.310    1.467
 LDH           CB     C    CH2       0.000     -2.087   -1.259   -0.236
 LDH           HB1    H    H         0.000     -2.561   -2.222   -0.035
 LDH           HB2    H    H         0.000     -2.017   -1.107   -1.315
 LDH           CG     C    CH2       0.000     -2.922   -0.139    0.385
 LDH           HG1    H    H         0.000     -2.445    0.823    0.185
 LDH           HG2    H    H         0.000     -2.990   -0.292    1.465
 LDH           CD     C    CH2       0.000     -4.326   -0.151   -0.223
 LDH           HD1    H    H         0.000     -4.800   -1.114   -0.022
 LDH           HD2    H    H         0.000     -4.256    0.001   -1.302
 LDH           CE     C    CH2       0.000     -5.161    0.970    0.399
 LDH           HE1    H    H         0.000     -4.685    1.932    0.198
 LDH           HE2    H    H         0.000     -5.229    0.817    1.478
 LDH           NZ     N    NH1       0.000     -6.509    0.957   -0.185
 LDH           HNZ    H    H         0.000     -6.822    0.302   -0.888
 LDH           CH     C    CH2       0.000     -7.342    2.022    0.388
 LDH           HH1    H    H         0.000     -6.880    2.992    0.187
 LDH           HH2    H    H         0.000     -7.424    1.877    1.468
 LDH           C1     C    CH3       0.000     -8.735    1.978   -0.242
 LDH           H13    H    H         0.000     -9.185    1.037   -0.048
 LDH           H12    H    H         0.000     -9.338    2.746    0.170
 LDH           H11    H    H         0.000     -8.657    2.119   -1.290
 LDH           C      C    C         0.000      0.102   -2.424   -0.148
 LDH           O      O    OC       -0.500      0.923   -2.266   -1.078
 LDH           OXT    O    OC       -0.500     -0.070   -3.558    0.350
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
 LDH      N      n/a    CA     START
 LDH      HN1    N      .      .
 LDH      HN2    N      .      .
 LDH      CA     N      C      .
 LDH      HA     CA     .      .
 LDH      CB     CA     CG     .
 LDH      HB1    CB     .      .
 LDH      HB2    CB     .      .
 LDH      CG     CB     CD     .
 LDH      HG1    CG     .      .
 LDH      HG2    CG     .      .
 LDH      CD     CG     CE     .
 LDH      HD1    CD     .      .
 LDH      HD2    CD     .      .
 LDH      CE     CD     NZ     .
 LDH      HE1    CE     .      .
 LDH      HE2    CE     .      .
 LDH      NZ     CE     CH     .
 LDH      HNZ    NZ     .      .
 LDH      CH     NZ     C1     .
 LDH      HH1    CH     .      .
 LDH      HH2    CH     .      .
 LDH      C1     CH     H11    .
 LDH      H13    C1     .      .
 LDH      H12    C1     .      .
 LDH      H11    C1     .      .
 LDH      C      CA     .      END
 LDH      O      C      .      .
 LDH      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
 LDH      CA     N         single      1.450    0.020
 LDH      CB     CA        single      1.524    0.020
 LDH      C      CA        single      1.500    0.020
 LDH      HA     CA        single      1.099    0.020
 LDH      CG     CB        single      1.524    0.020
 LDH      HB1    CB        single      1.092    0.020
 LDH      HB2    CB        single      1.092    0.020
 LDH      CD     CG        single      1.524    0.020
 LDH      HG1    CG        single      1.092    0.020
 LDH      HG2    CG        single      1.092    0.020
 LDH      CE     CD        single      1.524    0.020
 LDH      HD1    CD        single      1.092    0.020
 LDH      HD2    CD        single      1.092    0.020
 LDH      NZ     CE        single      1.450    0.020
 LDH      HE1    CE        single      1.092    0.020
 LDH      HE2    CE        single      1.092    0.020
 LDH      CH     NZ        single      1.450    0.020
 LDH      C1     CH        single      1.513    0.020
 LDH      HH1    CH        single      1.092    0.020
 LDH      HH2    CH        single      1.092    0.020
 LDH      H11    C1        single      1.059    0.020
 LDH      H12    C1        single      1.059    0.020
 LDH      H13    C1        single      1.059    0.020
 LDH      O      C         deloc       1.250    0.020
 LDH      OXT    C         deloc       1.250    0.020
 LDH      HN1    N         single      1.010    0.020
 LDH      HN2    N         single      1.010    0.020
 LDH      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
 LDH      HN1    N      HN2     120.000    3.000
 LDH      HN1    N      CA      120.000    3.000
 LDH      HN2    N      CA      120.000    3.000
 LDH      N      CA     HA      109.470    3.000
 LDH      N      CA     CB      109.470    3.000
 LDH      N      CA     C       109.470    3.000
 LDH      HA     CA     CB      108.340    3.000
 LDH      HA     CA     C       108.810    3.000
 LDH      CB     CA     C       109.470    3.000
 LDH      CA     CB     HB1     109.470    3.000
 LDH      CA     CB     HB2     109.470    3.000
 LDH      CA     CB     CG      111.000    3.000
 LDH      HB1    CB     HB2     107.900    3.000
 LDH      HB1    CB     CG      109.470    3.000
 LDH      HB2    CB     CG      109.470    3.000
 LDH      CB     CG     HG1     109.470    3.000
 LDH      CB     CG     HG2     109.470    3.000
 LDH      CB     CG     CD      111.000    3.000
 LDH      HG1    CG     HG2     107.900    3.000
 LDH      HG1    CG     CD      109.470    3.000
 LDH      HG2    CG     CD      109.470    3.000
 LDH      CG     CD     HD1     109.470    3.000
 LDH      CG     CD     HD2     109.470    3.000
 LDH      CG     CD     CE      111.000    3.000
 LDH      HD1    CD     HD2     107.900    3.000
 LDH      HD1    CD     CE      109.470    3.000
 LDH      HD2    CD     CE      109.470    3.000
 LDH      CD     CE     HE1     109.470    3.000
 LDH      CD     CE     HE2     109.470    3.000
 LDH      CD     CE     NZ      112.000    3.000
 LDH      HE1    CE     HE2     107.900    3.000
 LDH      HE1    CE     NZ      109.470    3.000
 LDH      HE2    CE     NZ      109.470    3.000
 LDH      CE     NZ     HNZ     118.500    3.000
 LDH      CE     NZ     CH      120.000    3.000
 LDH      HNZ    NZ     CH      118.500    3.000
 LDH      NZ     CH     HH1     109.470    3.000
 LDH      NZ     CH     HH2     109.470    3.000
 LDH      NZ     CH     C1      112.000    3.000
 LDH      HH1    CH     HH2     107.900    3.000
 LDH      HH1    CH     C1      109.470    3.000
 LDH      HH2    CH     C1      109.470    3.000
 LDH      CH     C1     H13     109.470    3.000
 LDH      CH     C1     H12     109.470    3.000
 LDH      CH     C1     H11     109.470    3.000
 LDH      H13    C1     H12     109.470    3.000
 LDH      H13    C1     H11     109.470    3.000
 LDH      H12    C1     H11     109.470    3.000
 LDH      CA     C      O       118.500    3.000
 LDH      CA     C      OXT     118.500    3.000
 LDH      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
 LDH      var_1    HN2    N      CA     C        175.000   20.000   1
 LDH      var_2    N      CA     CB     CG       -64.993   20.000   3
 LDH      var_3    CA     CB     CG     CD       179.973   20.000   3
 LDH      var_4    CB     CG     CD     CE       180.000   20.000   3
 LDH      var_5    CG     CD     CE     NZ      -179.987   20.000   3
 LDH      var_6    CD     CE     NZ     CH      -179.980   20.000   3
 LDH      var_7    CE     NZ     CH     C1      -179.982   20.000   3
 LDH      var_8    NZ     CH     C1     H11      -60.010   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
 LDH      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
 LDH      plan-1    N         0.020
 LDH      plan-1    CA        0.020
 LDH      plan-1    HN1       0.020
 LDH      plan-1    HN2       0.020
 LDH      plan-2    NZ        0.020
 LDH      plan-2    CE        0.020
 LDH      plan-2    CH        0.020
 LDH      plan-2    HNZ       0.020
 LDH      plan-3    C         0.020
 LDH      plan-3    CA        0.020
 LDH      plan-3    O         0.020
 LDH      plan-3    OXT       0.020
# ------------------------------------------------------
