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
CHQ      CHQ 'CYCLO-(L-HISTIDINE-L-PROLINE) INHIBI' non-polymer        31  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHQ
#
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
 CHQ           OP     O    O         0.000      0.000    0.000    0.000
 CHQ           CP     C    C         0.000     -1.028    0.230    0.598
 CHQ           N      N    NH1       0.000     -2.217    0.003    0.009
 CHQ           H      H    H         0.000     -2.235   -0.386   -0.923
 CHQ           CAP    C    CH1       0.000     -0.977    0.766    2.007
 CHQ           HAP    H    H         0.000     -0.977    1.865    2.004
 CHQ           CBP    C    CH2       0.000      0.261    0.226    2.737
 CHQ           HBP1   H    H         0.000      0.896    1.035    3.104
 CHQ           HBP2   H    H         0.000      0.850   -0.434    2.096
 CHQ           CGP    C    CH2       0.000     -0.296   -0.578    3.935
 CHQ           HGP1   H    H         0.000      0.278   -0.419    4.850
 CHQ           HGP2   H    H         0.000     -0.358   -1.649    3.728
 CHQ           CDP    C    CH2       0.000     -1.724    0.000    4.110
 CHQ           HDP1   H    H         0.000     -1.730    0.939    4.668
 CHQ           HDP2   H    H         0.000     -2.408   -0.707    4.584
 CHQ           NP     N    N         0.000     -2.154    0.247    2.727
 CHQ           C      C    C         0.000     -3.354    0.039    2.160
 CHQ           O      O    O         0.000     -4.299   -0.343    2.814
 CHQ           CA     C    CH1       0.000     -3.483    0.302    0.677
 CHQ           HA     H    H         0.000     -3.742    1.357    0.513
 CHQ           CB     C    CH2       0.000     -4.585   -0.588    0.098
 CHQ           HBC1   H    H         0.000     -5.530   -0.366    0.597
 CHQ           HBC2   H    H         0.000     -4.327   -1.637    0.259
 CHQ           CG     C    CR5       0.000     -4.720   -0.324   -1.379
 CHQ           ND1    N    NR15      0.000     -4.052   -0.965   -2.386
 CHQ           HD1    H    H         0.000     -3.353   -1.727   -2.276
 CHQ           CD2    C    CR15      0.000     -5.527    0.582   -1.962
 CHQ           HD2    H    H         0.000     -6.201    1.257   -1.448
 CHQ           NE2    N    NRD5      0.000     -5.350    0.504   -3.289
 CHQ           CE1    C    CR15      0.000     -4.470   -0.422   -3.551
 CHQ           HE1    H    H         0.000     -4.131   -0.708   -4.539
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
 CHQ      OP     n/a    CP     START
 CHQ      CP     OP     CAP    .
 CHQ      N      CP     H      .
 CHQ      H      N      .      .
 CHQ      CAP    CP     CBP    .
 CHQ      HAP    CAP    .      .
 CHQ      CBP    CAP    CGP    .
 CHQ      HBP1   CBP    .      .
 CHQ      HBP2   CBP    .      .
 CHQ      CGP    CBP    CDP    .
 CHQ      HGP1   CGP    .      .
 CHQ      HGP2   CGP    .      .
 CHQ      CDP    CGP    NP     .
 CHQ      HDP1   CDP    .      .
 CHQ      HDP2   CDP    .      .
 CHQ      NP     CDP    C      .
 CHQ      C      NP     CA     .
 CHQ      O      C      .      .
 CHQ      CA     C      CB     .
 CHQ      HA     CA     .      .
 CHQ      CB     CA     CG     .
 CHQ      HBC1   CB     .      .
 CHQ      HBC2   CB     .      .
 CHQ      CG     CB     CD2    .
 CHQ      ND1    CG     HD1    .
 CHQ      HD1    ND1    .      .
 CHQ      CD2    CG     NE2    .
 CHQ      HD2    CD2    .      .
 CHQ      NE2    CD2    CE1    .
 CHQ      CE1    NE2    HE1    .
 CHQ      HE1    CE1    .      END
 CHQ      N      CA     .    ADD
 CHQ      ND1    CE1    .    ADD
 CHQ      NP     CAP    .    ADD
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
 CHQ      N      CA        single      1.450    0.020
 CHQ      N      CP        single      1.330    0.020
 CHQ      H      N         single      1.010    0.020
 CHQ      CA     C         single      1.500    0.020
 CHQ      CB     CA        single      1.524    0.020
 CHQ      HA     CA        single      1.099    0.020
 CHQ      O      C         double      1.220    0.020
 CHQ      C      NP        single      1.330    0.020
 CHQ      CG     CB        single      1.510    0.020
 CHQ      HBC1   CB        single      1.092    0.020
 CHQ      HBC2   CB        single      1.092    0.020
 CHQ      ND1    CE1       single      1.350    0.020
 CHQ      ND1    CG        single      1.340    0.020
 CHQ      HD1    ND1       single      1.040    0.020
 CHQ      CE1    NE2       double      1.350    0.020
 CHQ      HE1    CE1       single      1.083    0.020
 CHQ      NE2    CD2       single      1.350    0.020
 CHQ      CD2    CG        double      1.387    0.020
 CHQ      HD2    CD2       single      1.083    0.020
 CHQ      NP     CAP       single      1.455    0.020
 CHQ      NP     CDP       single      1.455    0.020
 CHQ      CAP    CP        single      1.500    0.020
 CHQ      CBP    CAP       single      1.524    0.020
 CHQ      HAP    CAP       single      1.099    0.020
 CHQ      CP     OP        double      1.220    0.020
 CHQ      CGP    CBP       single      1.524    0.020
 CHQ      HBP1   CBP       single      1.092    0.020
 CHQ      HBP2   CBP       single      1.092    0.020
 CHQ      CDP    CGP       single      1.524    0.020
 CHQ      HGP1   CGP       single      1.092    0.020
 CHQ      HGP2   CGP       single      1.092    0.020
 CHQ      HDP1   CDP       single      1.092    0.020
 CHQ      HDP2   CDP       single      1.092    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
 CHQ      OP     CP     N       123.000    3.000
 CHQ      OP     CP     CAP     120.500    3.000
 CHQ      N      CP     CAP     116.500    3.000
 CHQ      CP     N      H       120.000    3.000
 CHQ      CP     N      CA      121.500    3.000
 CHQ      H      N      CA      118.500    3.000
 CHQ      CP     CAP    HAP     108.810    3.000
 CHQ      CP     CAP    CBP     109.470    3.000
 CHQ      CP     CAP    NP      111.600    3.000
 CHQ      HAP    CAP    CBP     108.340    3.000
 CHQ      HAP    CAP    NP      109.470    3.000
 CHQ      CBP    CAP    NP      105.000    3.000
 CHQ      CAP    CBP    HBP1    109.470    3.000
 CHQ      CAP    CBP    HBP2    109.470    3.000
 CHQ      CAP    CBP    CGP     111.000    3.000
 CHQ      HBP1   CBP    HBP2    107.900    3.000
 CHQ      HBP1   CBP    CGP     109.470    3.000
 CHQ      HBP2   CBP    CGP     109.470    3.000
 CHQ      CBP    CGP    HGP1    109.470    3.000
 CHQ      CBP    CGP    HGP2    109.470    3.000
 CHQ      CBP    CGP    CDP     111.000    3.000
 CHQ      HGP1   CGP    HGP2    107.900    3.000
 CHQ      HGP1   CGP    CDP     109.470    3.000
 CHQ      HGP2   CGP    CDP     109.470    3.000
 CHQ      CGP    CDP    HDP1    109.470    3.000
 CHQ      CGP    CDP    HDP2    109.470    3.000
 CHQ      CGP    CDP    NP      105.000    3.000
 CHQ      HDP1   CDP    HDP2    107.900    3.000
 CHQ      HDP1   CDP    NP      109.470    3.000
 CHQ      HDP2   CDP    NP      109.470    3.000
 CHQ      CDP    NP     C       127.000    3.000
 CHQ      CDP    NP     CAP     112.000    3.000
 CHQ      C      NP     CAP     121.000    3.000
 CHQ      NP     C      O       123.000    3.000
 CHQ      NP     C      CA      116.500    3.000
 CHQ      O      C      CA      120.500    3.000
 CHQ      C      CA     HA      108.810    3.000
 CHQ      C      CA     CB      109.470    3.000
 CHQ      C      CA     N       111.600    3.000
 CHQ      HA     CA     CB      108.340    3.000
 CHQ      HA     CA     N       108.550    3.000
 CHQ      CB     CA     N       110.000    3.000
 CHQ      CA     CB     HBC1    109.470    3.000
 CHQ      CA     CB     HBC2    109.470    3.000
 CHQ      CA     CB     CG      109.470    3.000
 CHQ      HBC1   CB     HBC2    107.900    3.000
 CHQ      HBC1   CB     CG      109.470    3.000
 CHQ      HBC2   CB     CG      109.470    3.000
 CHQ      CB     CG     ND1     126.000    3.000
 CHQ      CB     CG     CD2     126.000    3.000
 CHQ      ND1    CG     CD2     108.000    3.000
 CHQ      CG     ND1    HD1     126.000    3.000
 CHQ      CG     ND1    CE1     108.000    3.000
 CHQ      HD1    ND1    CE1     126.000    3.000
 CHQ      CG     CD2    HD2     126.000    3.000
 CHQ      CG     CD2    NE2     108.000    3.000
 CHQ      HD2    CD2    NE2     126.000    3.000
 CHQ      CD2    NE2    CE1     108.000    3.000
 CHQ      NE2    CE1    HE1     126.000    3.000
 CHQ      NE2    CE1    ND1     108.000    3.000
 CHQ      HE1    CE1    ND1     126.000    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
 CHQ      CONST_1  OP     CP     N      CA       180.000    0.000   0
 CHQ      var_1    CP     N      CA     C        -30.000   20.000   3
 CHQ      var_2    OP     CP     CAP    CBP      -30.000   20.000   3
 CHQ      var_3    CP     CAP    CBP    CGP     -120.000   20.000   3
 CHQ      var_4    CAP    CBP    CGP    CDP      -30.000   20.000   3
 CHQ      var_5    CBP    CGP    CDP    NP        30.000   20.000   3
 CHQ      var_6    CGP    CDP    NP     C        150.000   20.000   1
 CHQ      var_7    CDP    NP     CAP    CP       150.000   20.000   3
 CHQ      CONST_2  CDP    NP     C      CA       180.000    0.000   0
 CHQ      var_8    NP     C      CA     CB       150.000   20.000   3
 CHQ      var_9    C      CA     CB     CG       179.718   20.000   3
 CHQ      var_10   CA     CB     CG     CD2      -90.349   20.000   2
 CHQ      CONST_3  CB     CG     ND1    CE1      180.000    0.000   0
 CHQ      CONST_4  CG     ND1    CE1    NE2        0.000    0.000   0
 CHQ      CONST_5  CB     CG     CD2    NE2      180.000    0.000   0
 CHQ      CONST_6  CG     CD2    NE2    CE1        0.000    0.000   0
 CHQ      CONST_7  CD2    NE2    CE1    ND1        0.000    0.000   0
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
 CHQ      chir_01  CA     N      C      CB        positiv
 CHQ      chir_02  CAP    NP     CP     CBP       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
 CHQ      plan-1    N         0.020
 CHQ      plan-1    CA        0.020
 CHQ      plan-1    CP        0.020
 CHQ      plan-1    H         0.020
 CHQ      plan-2    C         0.020
 CHQ      plan-2    CA        0.020
 CHQ      plan-2    O         0.020
 CHQ      plan-2    NP        0.020
 CHQ      plan-3    ND1       0.020
 CHQ      plan-3    CE1       0.020
 CHQ      plan-3    CG        0.020
 CHQ      plan-3    HD1       0.020
 CHQ      plan-3    NE2       0.020
 CHQ      plan-3    CD2       0.020
 CHQ      plan-3    HE1       0.020
 CHQ      plan-3    HD2       0.020
 CHQ      plan-3    CB        0.020
 CHQ      plan-4    NP        0.020
 CHQ      plan-4    C         0.020
 CHQ      plan-4    CAP       0.020
 CHQ      plan-4    CDP       0.020
 CHQ      plan-5    CP        0.020
 CHQ      plan-5    N         0.020
 CHQ      plan-5    CAP       0.020
 CHQ      plan-5    OP        0.020
 CHQ      plan-5    H         0.020
# ------------------------------------------------------
