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
HHK      HHK '(2S)-2,8-DIAMINOOCTANOIC ACID       ' peptide            29  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HHK
#
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
 HHK           N      N    NH2       0.000      0.000    0.000    0.000
 HHK           HN1    H    H         0.000     -0.028    0.402   -0.929
 HHK           HN2    H    H         0.000     -0.715   -0.661    0.279
 HHK           CA     C    CH1       0.000      1.067    0.372    0.933
 HHK           HA     H    H         0.000      0.642    0.924    1.783
 HHK           CB     C    CH2       0.000      1.771   -0.895    1.436
 HHK           HB2    H    H         0.000      2.619   -0.583    2.049
 HHK           HB3    H    H         0.000      2.135   -1.442    0.565
 HHK           CG     C    CH2       0.000      0.847   -1.800    2.261
 HHK           HG2    H    H         0.000      0.027   -2.134    1.623
 HHK           HG3    H    H         0.000      0.446   -1.220    3.095
 HHK           CD     C    CH2       0.000      1.605   -3.016    2.801
 HHK           HD2    H    H         0.000      2.438   -2.643    3.399
 HHK           HD3    H    H         0.000      1.993   -3.567    1.942
 HHK           CE     C    CH2       0.000      0.736   -3.944    3.655
 HHK           HE2    H    H         0.000     -0.117   -4.219    3.032
 HHK           HE3    H    H         0.000      0.391   -3.345    4.500
 HHK           CZ     C    CH2       0.000      1.422   -5.213    4.173
 HHK           HZ2    H    H         0.000      2.240   -4.899    4.826
 HHK           HZ3    H    H         0.000      1.830   -5.741    3.309
 HHK           CT     C    CH2       0.000      0.481   -6.140    4.943
 HHK           HT2    H    H         0.000     -0.328   -6.449    4.277
 HHK           HT1    H    H         0.000      0.064   -5.592    5.790
 HHK           NH     N    NH2       0.000      1.191   -7.319    5.427
 HHK           HNH2   H    H         0.000      2.158   -7.470    5.173
 HHK           HNH1   H    H         0.000      0.718   -7.990    6.019
 HHK           C      C    C         0.000      2.023    1.267    0.165
 HHK           O      O    OC       -0.500      1.921    1.554   -1.049
 HHK           OXT    O    OC       -0.500      2.935    1.720    0.891
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
 HHK      N      n/a    CA     START
 HHK      HN1    N      .      .
 HHK      HN2    N      .      .
 HHK      CA     N      C      .
 HHK      HA     CA     .      .
 HHK      CB     CA     CG     .
 HHK      HB2    CB     .      .
 HHK      HB3    CB     .      .
 HHK      CG     CB     CD     .
 HHK      HG2    CG     .      .
 HHK      HG3    CG     .      .
 HHK      CD     CG     CE     .
 HHK      HD2    CD     .      .
 HHK      HD3    CD     .      .
 HHK      CE     CD     CZ     .
 HHK      HE2    CE     .      .
 HHK      HE3    CE     .      .
 HHK      CZ     CE     CT     .
 HHK      HZ2    CZ     .      .
 HHK      HZ3    CZ     .      .
 HHK      CT     CZ     NH     .
 HHK      HT2    CT     .      .
 HHK      HT1    CT     .      .
 HHK      NH     CT     HNH1   .
 HHK      HNH2   NH     .      .
 HHK      HNH1   NH     .      .
 HHK      C      CA     .      END
 HHK      O      C      .      .
 HHK      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
 HHK      CA     N         single      1.450    0.020
 HHK      CB     CA        single      1.524    0.020
 HHK      C      CA        single      1.500    0.020
 HHK      HA     CA        single      1.099    0.020
 HHK      CG     CB        single      1.524    0.020
 HHK      HB2    CB        single      1.092    0.020
 HHK      HB3    CB        single      1.092    0.020
 HHK      CD     CG        single      1.524    0.020
 HHK      HG2    CG        single      1.092    0.020
 HHK      HG3    CG        single      1.092    0.020
 HHK      CE     CD        single      1.524    0.020
 HHK      HD2    CD        single      1.092    0.020
 HHK      HD3    CD        single      1.092    0.020
 HHK      CZ     CE        single      1.524    0.020
 HHK      HE2    CE        single      1.092    0.020
 HHK      HE3    CE        single      1.092    0.020
 HHK      CT     CZ        single      1.524    0.020
 HHK      HZ2    CZ        single      1.092    0.020
 HHK      HZ3    CZ        single      1.092    0.020
 HHK      NH     CT        single      1.450    0.020
 HHK      HT2    CT        single      1.092    0.020
 HHK      HT1    CT        single      1.092    0.020
 HHK      O      C         deloc       1.250    0.020
 HHK      OXT    C         deloc       1.250    0.020
 HHK      HN1    N         single      1.010    0.020
 HHK      HN2    N         single      1.010    0.020
 HHK      HNH1   NH        single      1.010    0.020
 HHK      HNH2   NH        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
 HHK      HN1    N      HN2     120.000    3.000
 HHK      HN1    N      CA      120.000    3.000
 HHK      HN2    N      CA      120.000    3.000
 HHK      N      CA     HA      109.470    3.000
 HHK      N      CA     CB      109.470    3.000
 HHK      N      CA     C       109.470    3.000
 HHK      HA     CA     CB      108.340    3.000
 HHK      HA     CA     C       108.810    3.000
 HHK      CB     CA     C       109.470    3.000
 HHK      CA     CB     HB2     109.470    3.000
 HHK      CA     CB     HB3     109.470    3.000
 HHK      CA     CB     CG      111.000    3.000
 HHK      HB2    CB     HB3     107.900    3.000
 HHK      HB2    CB     CG      109.470    3.000
 HHK      HB3    CB     CG      109.470    3.000
 HHK      CB     CG     HG2     109.470    3.000
 HHK      CB     CG     HG3     109.470    3.000
 HHK      CB     CG     CD      111.000    3.000
 HHK      HG2    CG     HG3     107.900    3.000
 HHK      HG2    CG     CD      109.470    3.000
 HHK      HG3    CG     CD      109.470    3.000
 HHK      CG     CD     HD2     109.470    3.000
 HHK      CG     CD     HD3     109.470    3.000
 HHK      CG     CD     CE      111.000    3.000
 HHK      HD2    CD     HD3     107.900    3.000
 HHK      HD2    CD     CE      109.470    3.000
 HHK      HD3    CD     CE      109.470    3.000
 HHK      CD     CE     HE2     109.470    3.000
 HHK      CD     CE     HE3     109.470    3.000
 HHK      CD     CE     CZ      111.000    3.000
 HHK      HE2    CE     HE3     107.900    3.000
 HHK      HE2    CE     CZ      109.470    3.000
 HHK      HE3    CE     CZ      109.470    3.000
 HHK      CE     CZ     HZ2     109.470    3.000
 HHK      CE     CZ     HZ3     109.470    3.000
 HHK      CE     CZ     CT      111.000    3.000
 HHK      HZ2    CZ     HZ3     107.900    3.000
 HHK      HZ2    CZ     CT      109.470    3.000
 HHK      HZ3    CZ     CT      109.470    3.000
 HHK      CZ     CT     HT2     109.470    3.000
 HHK      CZ     CT     HT1     109.470    3.000
 HHK      CZ     CT     NH      109.470    3.000
 HHK      HT2    CT     HT1     107.900    3.000
 HHK      HT2    CT     NH      109.470    3.000
 HHK      HT1    CT     NH      109.470    3.000
 HHK      CT     NH     HNH2    120.000    3.000
 HHK      CT     NH     HNH1    120.000    3.000
 HHK      HNH2   NH     HNH1    120.000    3.000
 HHK      CA     C      O       118.500    3.000
 HHK      CA     C      OXT     118.500    3.000
 HHK      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
 HHK      var_1    HN2    N      CA     C        175.000   20.000   1
 HHK      var_2    N      CA     CB     CG       -64.449   20.000   3
 HHK      var_3    CA     CB     CG     CD      -177.237   20.000   3
 HHK      var_4    CB     CG     CD     CE       178.981   20.000   3
 HHK      var_5    CG     CD     CE     CZ       177.404   20.000   3
 HHK      var_6    CD     CE     CZ     CT      -176.314   20.000   3
 HHK      var_7    CE     CZ     CT     NH      -179.198   20.000   3
 HHK      var_8    CZ     CT     NH     HNH1     175.000   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
 HHK      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
 HHK      plan-1    N         0.020
 HHK      plan-1    CA        0.020
 HHK      plan-1    HN1       0.020
 HHK      plan-1    HN2       0.020
 HHK      plan-2    NH        0.020
 HHK      plan-2    CT        0.020
 HHK      plan-2    HNH1      0.020
 HHK      plan-2    HNH2      0.020
 HHK      plan-3    C         0.020
 HHK      plan-3    CA        0.020
 HHK      plan-3    O         0.020
 HHK      plan-3    OXT       0.020
# ------------------------------------------------------
