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
HHI      HHI '(2Z)-3-(1H-imidazol-5-yl)-2-iminopro' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HHI
#
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
 HHI           OXT    O    OC       -0.500      0.000    0.000    0.000
 HHI           C      C    C         0.000     -1.087    0.615   -0.069
 HHI           O      O    OC       -0.500     -1.096    1.858   -0.211
 HHI           CA     C    C         0.000     -2.366   -0.131    0.010
 HHI           N      N    N         0.000     -2.358   -1.404    0.150
 HHI           HN     H    H         0.000     -3.181   -1.890    0.202
 HHI           CB     C    CH2       0.000     -3.676    0.609   -0.074
 HHI           HB     H    H         0.000     -3.736    1.136   -1.028
 HHI           HBA    H    H         0.000     -3.739    1.330    0.744
 HHI           CG     C    CR5       0.000     -4.815   -0.372    0.032
 HHI           CD2    C    CR15      0.000     -5.362   -1.078   -0.976
 HHI           HD2    H    H         0.000     -5.060   -1.043   -2.016
 HHI           NE2    N    NRD5      0.000     -6.347   -1.834   -0.466
 HHI           CE1    C    CR15      0.000     -6.434   -1.620    0.817
 HHI           HE1    H    H         0.000     -7.140   -2.091    1.490
 HHI           ND1    N    NR15      0.000     -5.497   -0.713    1.169
 HHI           HND1   H    H         0.000     -5.326   -0.342    2.125
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
 HHI      OXT    n/a    C      START
 HHI      C      OXT    CA     .
 HHI      O      C      .      .
 HHI      CA     C      CB     .
 HHI      N      CA     HN     .
 HHI      HN     N      .      .
 HHI      CB     CA     CG     .
 HHI      HB     CB     .      .
 HHI      HBA    CB     .      .
 HHI      CG     CB     CD2    .
 HHI      CD2    CG     NE2    .
 HHI      HD2    CD2    .      .
 HHI      NE2    CD2    CE1    .
 HHI      CE1    NE2    ND1    .
 HHI      HE1    CE1    .      .
 HHI      ND1    CE1    HND1   .
 HHI      HND1   ND1    .      END
 HHI      CG     ND1    .    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
 HHI      O      C         deloc       1.250    0.020
 HHI      C      OXT       deloc       1.250    0.020
 HHI      CA     C         single      1.460    0.020
 HHI      N      CA        double      1.260    0.020
 HHI      HN     N         single      0.954    0.020
 HHI      CB     CA        single      1.510    0.020
 HHI      CG     CB        single      1.510    0.020
 HHI      HB     CB        single      1.092    0.020
 HHI      HBA    CB        single      1.092    0.020
 HHI      CG     ND1       single      1.340    0.020
 HHI      CD2    CG        double      1.387    0.020
 HHI      ND1    CE1       single      1.350    0.020
 HHI      NE2    CD2       single      1.350    0.020
 HHI      HD2    CD2       single      1.083    0.020
 HHI      CE1    NE2       double      1.350    0.020
 HHI      HE1    CE1       single      1.083    0.020
 HHI      HND1   ND1       single      1.040    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
 HHI      OXT    C      O       123.000    3.000
 HHI      OXT    C      CA      120.000    3.000
 HHI      O      C      CA      120.000    3.000
 HHI      C      CA     N       116.500    3.000
 HHI      C      CA     CB      120.000    3.000
 HHI      N      CA     CB      116.500    3.000
 HHI      CA     N      HN      120.000    3.000
 HHI      CA     CB     HB      109.470    3.000
 HHI      CA     CB     HBA     109.470    3.000
 HHI      CA     CB     CG      109.500    3.000
 HHI      HB     CB     HBA     107.900    3.000
 HHI      HB     CB     CG      109.470    3.000
 HHI      HBA    CB     CG      109.470    3.000
 HHI      CB     CG     CD2     126.000    3.000
 HHI      CB     CG     ND1     126.000    3.000
 HHI      CD2    CG     ND1     108.000    3.000
 HHI      CG     CD2    HD2     126.000    3.000
 HHI      CG     CD2    NE2     108.000    3.000
 HHI      HD2    CD2    NE2     126.000    3.000
 HHI      CD2    NE2    CE1     108.000    3.000
 HHI      NE2    CE1    HE1     126.000    3.000
 HHI      NE2    CE1    ND1     108.000    3.000
 HHI      HE1    CE1    ND1     126.000    3.000
 HHI      CE1    ND1    HND1    126.000    3.000
 HHI      CE1    ND1    CG      108.000    3.000
 HHI      HND1   ND1    CG      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
 HHI      var_1    OXT    C      CA     CB      -179.979   20.000   1
 HHI      CONST_1  C      CA     N      HN       180.000    0.000   0
 HHI      var_2    C      CA     CB     CG      -179.969   20.000   3
 HHI      var_3    CA     CB     CG     CD2      -85.335   20.000   2
 HHI      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HHI      CONST_3  CB     CG     CD2    NE2      180.000    0.000   0
 HHI      CONST_4  CG     CD2    NE2    CE1        0.000    0.000   0
 HHI      CONST_5  CD2    NE2    CE1    ND1        0.000    0.000   0
 HHI      CONST_6  NE2    CE1    ND1    CG         0.000    0.000   0
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
 HHI      plan-1    C         0.020
 HHI      plan-1    O         0.020
 HHI      plan-1    CA        0.020
 HHI      plan-1    OXT       0.020
 HHI      plan-2    N         0.020
 HHI      plan-2    CA        0.020
 HHI      plan-2    HN        0.020
 HHI      plan-2    C         0.020
 HHI      plan-2    CB        0.020
 HHI      plan-3    CG        0.020
 HHI      plan-3    CB        0.020
 HHI      plan-3    ND1       0.020
 HHI      plan-3    CD2       0.020
 HHI      plan-3    CE1       0.020
 HHI      plan-3    NE2       0.020
 HHI      plan-3    HND1      0.020
 HHI      plan-3    HD2       0.020
 HHI      plan-3    HE1       0.020
# ------------------------------------------------------
