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
KBE      KBE 'beta-lysine                         ' non-polymer        23  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KBE
#
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
 KBE           OXT    O    OC       -0.500      0.000    0.000    0.000
 KBE           C      C    C         0.000     -1.206   -0.292   -0.158
 KBE           O      O    OC       -0.500     -1.523   -1.410   -0.621
 KBE           CA     C    CH2       0.000     -2.277    0.699    0.216
 KBE           HA     H    H         0.000     -2.150    1.610   -0.373
 KBE           HAA    H    H         0.000     -2.195    0.939    1.278
 KBE           CB     C    CH1       0.000     -3.654    0.095   -0.068
 KBE           HB     H    H         0.000     -3.704   -0.228   -1.117
 KBE           N      N    NH2       0.000     -3.872   -1.063    0.811
 KBE           HNA    H    H         0.000     -4.613   -1.048    1.502
 KBE           HN     H    H         0.000     -3.282   -1.883    0.733
 KBE           CG     C    CH2       0.000     -4.736    1.144    0.194
 KBE           HG     H    H         0.000     -4.523    2.039   -0.393
 KBE           HGA    H    H         0.000     -4.745    1.400    1.256
 KBE           CD     C    CH2       0.000     -6.100    0.582   -0.207
 KBE           HD     H    H         0.000     -6.311   -0.314    0.380
 KBE           HDA    H    H         0.000     -6.089    0.325   -1.269
 KBE           CE     C    CH2       0.000     -7.182    1.631    0.054
 KBE           HE     H    H         0.000     -6.969    2.527   -0.533
 KBE           HEA    H    H         0.000     -7.191    1.887    1.116
 KBE           NZ     N    NH2       0.000     -8.493    1.091   -0.332
 KBE           HNZA   H    H         0.000     -9.071    1.582   -1.004
 KBE           HNZ    H    H         0.000     -8.827    0.223    0.070
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
 KBE      OXT    n/a    C      START
 KBE      C      OXT    CA     .
 KBE      O      C      .      .
 KBE      CA     C      CB     .
 KBE      HA     CA     .      .
 KBE      HAA    CA     .      .
 KBE      CB     CA     CG     .
 KBE      HB     CB     .      .
 KBE      N      CB     HN     .
 KBE      HNA    N      .      .
 KBE      HN     N      .      .
 KBE      CG     CB     CD     .
 KBE      HG     CG     .      .
 KBE      HGA    CG     .      .
 KBE      CD     CG     CE     .
 KBE      HD     CD     .      .
 KBE      HDA    CD     .      .
 KBE      CE     CD     NZ     .
 KBE      HE     CE     .      .
 KBE      HEA    CE     .      .
 KBE      NZ     CE     HNZ    .
 KBE      HNZA   NZ     .      .
 KBE      HNZ    NZ     .      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
 KBE      O      C         deloc       1.250    0.020
 KBE      CA     C         single      1.510    0.020
 KBE      C      OXT       deloc       1.250    0.020
 KBE      N      CB        single      1.450    0.020
 KBE      HN     N         single      1.010    0.020
 KBE      HNA    N         single      1.010    0.020
 KBE      CB     CA        single      1.524    0.020
 KBE      HA     CA        single      1.092    0.020
 KBE      HAA    CA        single      1.092    0.020
 KBE      CG     CB        single      1.524    0.020
 KBE      HB     CB        single      1.099    0.020
 KBE      CE     CD        single      1.524    0.020
 KBE      CD     CG        single      1.524    0.020
 KBE      HD     CD        single      1.092    0.020
 KBE      HDA    CD        single      1.092    0.020
 KBE      NZ     CE        single      1.450    0.020
 KBE      HE     CE        single      1.092    0.020
 KBE      HEA    CE        single      1.092    0.020
 KBE      HG     CG        single      1.092    0.020
 KBE      HGA    CG        single      1.092    0.020
 KBE      HNZ    NZ        single      1.010    0.020
 KBE      HNZA   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
 KBE      OXT    C      O       123.000    3.000
 KBE      OXT    C      CA      118.500    3.000
 KBE      O      C      CA      118.500    3.000
 KBE      C      CA     HA      109.470    3.000
 KBE      C      CA     HAA     109.470    3.000
 KBE      C      CA     CB      109.470    3.000
 KBE      HA     CA     HAA     107.900    3.000
 KBE      HA     CA     CB      109.470    3.000
 KBE      HAA    CA     CB      109.470    3.000
 KBE      CA     CB     HB      108.340    3.000
 KBE      CA     CB     N       109.470    3.000
 KBE      CA     CB     CG      109.470    3.000
 KBE      HB     CB     N       109.470    3.000
 KBE      HB     CB     CG      108.340    3.000
 KBE      N      CB     CG      109.470    3.000
 KBE      CB     N      HNA     120.000    3.000
 KBE      CB     N      HN      120.000    3.000
 KBE      HNA    N      HN      120.000    3.000
 KBE      CB     CG     HG      109.470    3.000
 KBE      CB     CG     HGA     109.470    3.000
 KBE      CB     CG     CD      111.000    3.000
 KBE      HG     CG     HGA     107.900    3.000
 KBE      HG     CG     CD      109.470    3.000
 KBE      HGA    CG     CD      109.470    3.000
 KBE      CG     CD     HD      109.470    3.000
 KBE      CG     CD     HDA     109.470    3.000
 KBE      CG     CD     CE      111.000    3.000
 KBE      HD     CD     HDA     107.900    3.000
 KBE      HD     CD     CE      109.470    3.000
 KBE      HDA    CD     CE      109.470    3.000
 KBE      CD     CE     HE      109.470    3.000
 KBE      CD     CE     HEA     109.470    3.000
 KBE      CD     CE     NZ      109.470    3.000
 KBE      HE     CE     HEA     107.900    3.000
 KBE      HE     CE     NZ      109.470    3.000
 KBE      HEA    CE     NZ      109.470    3.000
 KBE      CE     NZ     HNZA    120.000    3.000
 KBE      CE     NZ     HNZ     120.000    3.000
 KBE      HNZA   NZ     HNZ     120.000    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
 KBE      var_1    OXT    C      CA     CB      -179.708   20.000   3
 KBE      var_2    C      CA     CB     CG      -175.014   20.000   3
 KBE      var_3    CA     CB     N      HN       -63.915   20.000   1
 KBE      var_4    CA     CB     CG     CD       174.993   20.000   3
 KBE      var_5    CB     CG     CD     CE       180.000   20.000   3
 KBE      var_6    CG     CD     CE     NZ       179.969   20.000   3
 KBE      var_7    CD     CE     NZ     HNZ       56.060   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
 KBE      chir_01  CB     N      CA     CG        positiv
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
 KBE      plan-1    C         0.020
 KBE      plan-1    O         0.020
 KBE      plan-1    CA        0.020
 KBE      plan-1    OXT       0.020
 KBE      plan-2    N         0.020
 KBE      plan-2    CB        0.020
 KBE      plan-2    HN        0.020
 KBE      plan-2    HNA       0.020
 KBE      plan-3    NZ        0.020
 KBE      plan-3    CE        0.020
 KBE      plan-3    HNZ       0.020
 KBE      plan-3    HNZA      0.020
# ------------------------------------------------------
