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
CLH      CLH '2-AMINO-6-[2-(2-OXO-ACETYLAMINO)-ACE' peptide            34  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLH
#
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
 CLH           N      N    NH2       0.000      0.000    0.000    0.000
 CLH           HN1    H    H         0.000      0.966    0.066   -0.280
 CLH           HN2    H    H         0.000     -0.352   -0.848    0.417
 CLH           CA     C    CH1       0.000     -0.882    1.122   -0.197
 CLH           HA     H    H         0.000     -1.636    0.862   -0.953
 CLH           CB     C    CH2       0.000     -1.588    1.544    1.094
 CLH           HB2    H    H         0.000     -2.164    2.442    0.859
 CLH           HB3    H    H         0.000     -0.805    1.793    1.814
 CLH           CG     C    CH2       0.000     -2.517    0.480    1.692
 CLH           HG2    H    H         0.000     -1.905   -0.392    1.932
 CLH           HG3    H    H         0.000     -3.246    0.212    0.925
 CLH           CD     C    CH2       0.000     -3.248    0.956    2.952
 CLH           HD2    H    H         0.000     -3.867    1.811    2.673
 CLH           HD3    H    H         0.000     -2.493    1.276    3.673
 CLH           CE     C    CH2       0.000     -4.127   -0.129    3.578
 CLH           HE2    H    H         0.000     -4.573    0.277    4.488
 CLH           HE3    H    H         0.000     -3.489   -0.978    3.834
 CLH           NZ     N    NH1       0.000     -5.181   -0.567    2.670
 CLH           HNZ    H    H         0.000     -4.991   -1.337    2.045
 CLH           CH     C    C         0.000     -6.428    0.026    2.630
 CLH           OI     O    O         0.000     -6.797    0.965    3.329
 CLH           CI     C    CH2       0.000     -7.304   -0.633    1.595
 CLH           HI1    H    H         0.000     -7.425   -1.689    1.843
 CLH           HI2    H    H         0.000     -6.836   -0.542    0.613
 CLH           NJ     N    NH1       0.000     -8.621    0.022    1.575
 CLH           HNJ    H    H         0.000     -9.352   -0.329    2.177
 CLH           CK     C    C         0.000     -8.885    1.087    0.768
 CLH           OL     O    O         0.000     -8.166    1.667   -0.028
 CLH           CL     C    C1        0.000    -10.292    1.571    0.939
 CLH           HL     H    H         0.000    -11.121    0.915    0.733
 CLH           OM     O    O         0.000    -10.492    2.714    1.313
 CLH           C      C    C         0.000     -0.023    2.257   -0.719
 CLH           O      O    OC       -0.500      1.157    2.488   -0.373
 CLH           OXT    O    OC       -0.500     -0.650    2.987   -1.518
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
 CLH      N      n/a    CA     START
 CLH      HN1    N      .      .
 CLH      HN2    N      .      .
 CLH      CA     N      C      .
 CLH      HA     CA     .      .
 CLH      CB     CA     CG     .
 CLH      HB2    CB     .      .
 CLH      HB3    CB     .      .
 CLH      CG     CB     CD     .
 CLH      HG2    CG     .      .
 CLH      HG3    CG     .      .
 CLH      CD     CG     CE     .
 CLH      HD2    CD     .      .
 CLH      HD3    CD     .      .
 CLH      CE     CD     NZ     .
 CLH      HE2    CE     .      .
 CLH      HE3    CE     .      .
 CLH      NZ     CE     CH     .
 CLH      HNZ    NZ     .      .
 CLH      CH     NZ     CI     .
 CLH      OI     CH     .      .
 CLH      CI     CH     NJ     .
 CLH      HI1    CI     .      .
 CLH      HI2    CI     .      .
 CLH      NJ     CI     CK     .
 CLH      HNJ    NJ     .      .
 CLH      CK     NJ     CL     .
 CLH      OL     CK     .      .
 CLH      CL     CK     OM     .
 CLH      HL     CL     .      .
 CLH      OM     CL     .      .
 CLH      C      CA     .      END
 CLH      O      C      .      .
 CLH      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
 CLH      CA     N         single      1.450    0.020
 CLH      CB     CA        single      1.524    0.020
 CLH      C      CA        single      1.500    0.020
 CLH      HA     CA        single      1.099    0.020
 CLH      CG     CB        single      1.524    0.020
 CLH      HB2    CB        single      1.092    0.020
 CLH      HB3    CB        single      1.092    0.020
 CLH      CD     CG        single      1.524    0.020
 CLH      HG2    CG        single      1.092    0.020
 CLH      HG3    CG        single      1.092    0.020
 CLH      CE     CD        single      1.524    0.020
 CLH      HD2    CD        single      1.092    0.020
 CLH      HD3    CD        single      1.092    0.020
 CLH      NZ     CE        single      1.450    0.020
 CLH      HE2    CE        single      1.092    0.020
 CLH      HE3    CE        single      1.092    0.020
 CLH      CH     NZ        single      1.330    0.020
 CLH      OI     CH        double      1.220    0.020
 CLH      CI     CH        single      1.510    0.020
 CLH      NJ     CI        single      1.450    0.020
 CLH      HI1    CI        single      1.092    0.020
 CLH      HI2    CI        single      1.092    0.020
 CLH      CK     NJ        single      1.330    0.020
 CLH      OL     CK        double      1.220    0.020
 CLH      CL     CK        single      1.475    0.020
 CLH      O      C         deloc       1.250    0.020
 CLH      OXT    C         deloc       1.250    0.020
 CLH      OM     CL        double      1.220    0.020
 CLH      HL     CL        single      1.077    0.020
 CLH      HN1    N         single      1.010    0.020
 CLH      HN2    N         single      1.010    0.020
 CLH      HNZ    NZ        single      1.010    0.020
 CLH      HNJ    NJ        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
 CLH      HN1    N      HN2     120.000    3.000
 CLH      HN1    N      CA      120.000    3.000
 CLH      HN2    N      CA      120.000    3.000
 CLH      N      CA     HA      109.470    3.000
 CLH      N      CA     CB      109.470    3.000
 CLH      N      CA     C       109.470    3.000
 CLH      HA     CA     CB      108.340    3.000
 CLH      HA     CA     C       108.810    3.000
 CLH      CB     CA     C       109.470    3.000
 CLH      CA     CB     HB2     109.470    3.000
 CLH      CA     CB     HB3     109.470    3.000
 CLH      CA     CB     CG      111.000    3.000
 CLH      HB2    CB     HB3     107.900    3.000
 CLH      HB2    CB     CG      109.470    3.000
 CLH      HB3    CB     CG      109.470    3.000
 CLH      CB     CG     HG2     109.470    3.000
 CLH      CB     CG     HG3     109.470    3.000
 CLH      CB     CG     CD      111.000    3.000
 CLH      HG2    CG     HG3     107.900    3.000
 CLH      HG2    CG     CD      109.470    3.000
 CLH      HG3    CG     CD      109.470    3.000
 CLH      CG     CD     HD2     109.470    3.000
 CLH      CG     CD     HD3     109.470    3.000
 CLH      CG     CD     CE      111.000    3.000
 CLH      HD2    CD     HD3     107.900    3.000
 CLH      HD2    CD     CE      109.470    3.000
 CLH      HD3    CD     CE      109.470    3.000
 CLH      CD     CE     HE2     109.470    3.000
 CLH      CD     CE     HE3     109.470    3.000
 CLH      CD     CE     NZ      112.000    3.000
 CLH      HE2    CE     HE3     107.900    3.000
 CLH      HE2    CE     NZ      109.470    3.000
 CLH      HE3    CE     NZ      109.470    3.000
 CLH      CE     NZ     HNZ     118.500    3.000
 CLH      CE     NZ     CH      121.500    3.000
 CLH      HNZ    NZ     CH      120.000    3.000
 CLH      NZ     CH     OI      123.000    3.000
 CLH      NZ     CH     CI      116.500    3.000
 CLH      OI     CH     CI      120.500    3.000
 CLH      CH     CI     HI1     109.470    3.000
 CLH      CH     CI     HI2     109.470    3.000
 CLH      CH     CI     NJ      111.600    3.000
 CLH      HI1    CI     HI2     107.900    3.000
 CLH      HI1    CI     NJ      109.470    3.000
 CLH      HI2    CI     NJ      109.470    3.000
 CLH      CI     NJ     HNJ     118.500    3.000
 CLH      CI     NJ     CK      121.500    3.000
 CLH      HNJ    NJ     CK      120.000    3.000
 CLH      NJ     CK     OL      123.000    3.000
 CLH      NJ     CK     CL      120.000    3.000
 CLH      OL     CK     CL      120.500    3.000
 CLH      CK     CL     HL      120.000    3.000
 CLH      CK     CL     OM      120.000    3.000
 CLH      HL     CL     OM      123.000    3.000
 CLH      CA     C      O       118.500    3.000
 CLH      CA     C      OXT     118.500    3.000
 CLH      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
 CLH      var_1    HN2    N      CA     C        175.000   20.000   1
 CLH      var_2    N      CA     CB     CG       -62.958   20.000   3
 CLH      var_3    CA     CB     CG     CD      -177.726   20.000   3
 CLH      var_4    CB     CG     CD     CE      -177.548   20.000   3
 CLH      var_5    CG     CD     CE     NZ       -61.671   20.000   3
 CLH      var_6    CD     CE     NZ     CH       -89.947   20.000   3
 CLH      CONST_1  CE     NZ     CH     CI       180.000    0.000   0
 CLH      var_7    NZ     CH     CI     NJ      -179.863   20.000   3
 CLH      var_8    CH     CI     NJ     CK        89.981   20.000   3
 CLH      CONST_2  CI     NJ     CK     CL       180.000    0.000   0
 CLH      var_9    NJ     CK     CL     OM       119.790   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
 CLH      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
 CLH      plan-1    N         0.020
 CLH      plan-1    CA        0.020
 CLH      plan-1    HN1       0.020
 CLH      plan-1    HN2       0.020
 CLH      plan-2    NZ        0.020
 CLH      plan-2    CE        0.020
 CLH      plan-2    CH        0.020
 CLH      plan-2    HNZ       0.020
 CLH      plan-3    CH        0.020
 CLH      plan-3    NZ        0.020
 CLH      plan-3    OI        0.020
 CLH      plan-3    CI        0.020
 CLH      plan-3    HNZ       0.020
 CLH      plan-4    NJ        0.020
 CLH      plan-4    CI        0.020
 CLH      plan-4    CK        0.020
 CLH      plan-4    HNJ       0.020
 CLH      plan-5    CK        0.020
 CLH      plan-5    NJ        0.020
 CLH      plan-5    OL        0.020
 CLH      plan-5    CL        0.020
 CLH      plan-5    HNJ       0.020
 CLH      plan-5    HL        0.020
 CLH      plan-6    C         0.020
 CLH      plan-6    CA        0.020
 CLH      plan-6    O         0.020
 CLH      plan-6    OXT       0.020
 CLH      plan-7    CL        0.020
 CLH      plan-7    CK        0.020
 CLH      plan-7    OM        0.020
 CLH      plan-7    HL        0.020
# ------------------------------------------------------
