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
IHG      IHG 'N-ISOPROPYL-N'-HYDROXYGUANIDINE     ' non-polymer        19   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IHG
#
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
 IHG           OH     O    OH1       0.000      0.000    0.000    0.000
 IHG           HH1    H    H         0.000      0.665   -0.291   -0.646
 IHG           NH1    N    NH1       0.000     -1.367   -0.324   -0.182
 IHG           HH11   H    H         0.000     -1.655   -0.861   -0.987
 IHG           CZ     C    C         0.000     -2.300    0.091    0.738
 IHG           NH2    N    N         0.000     -1.927    0.783    1.777
 IHG           HH21   H    H         0.000     -1.002    1.009    1.913
 IHG           NE     N    NH1       0.000     -3.626   -0.223    0.561
 IHG           HE1    H    H         0.000     -3.914   -0.759   -0.245
 IHG           C2     C    CH1       0.000     -4.620    0.219    1.541
 IHG           H21    H    H         0.000     -4.289    1.162    1.998
 IHG           C3     C    CH3       0.000     -4.776   -0.847    2.626
 IHG           H33    H    H         0.000     -3.847   -0.997    3.111
 IHG           H32    H    H         0.000     -5.496   -0.527    3.336
 IHG           H31    H    H         0.000     -5.096   -1.756    2.187
 IHG           C1     C    CH3       0.000     -5.964    0.436    0.843
 IHG           H13    H    H         0.000     -5.858    1.175    0.091
 IHG           H12    H    H         0.000     -6.285   -0.472    0.401
 IHG           H11    H    H         0.000     -6.684    0.756    1.551
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
 IHG      OH     n/a    NH1    START
 IHG      HH1    OH     .      .
 IHG      NH1    OH     CZ     .
 IHG      HH11   NH1    .      .
 IHG      CZ     NH1    NE     .
 IHG      NH2    CZ     HH21   .
 IHG      HH21   NH2    .      .
 IHG      NE     CZ     C2     .
 IHG      HE1    NE     .      .
 IHG      C2     NE     C1     .
 IHG      H21    C2     .      .
 IHG      C3     C2     H31    .
 IHG      H33    C3     .      .
 IHG      H32    C3     .      .
 IHG      H31    C3     .      .
 IHG      C1     C2     H11    .
 IHG      H13    C1     .      .
 IHG      H12    C1     .      .
 IHG      H11    C1     .      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
 IHG      C1     C2        single      1.524    0.020
 IHG      H11    C1        single      1.059    0.020
 IHG      H12    C1        single      1.059    0.020
 IHG      H13    C1        single      1.059    0.020
 IHG      C3     C2        single      1.524    0.020
 IHG      C2     NE        single      1.450    0.020
 IHG      H21    C2        single      1.099    0.020
 IHG      H31    C3        single      1.059    0.020
 IHG      H32    C3        single      1.059    0.020
 IHG      H33    C3        single      1.059    0.020
 IHG      NE     CZ        single      1.330    0.020
 IHG      HE1    NE        single      1.010    0.020
 IHG      CZ     NH1       single      1.330    0.020
 IHG      NH2    CZ        double      1.260    0.020
 IHG      NH1    OH        single      1.392    0.020
 IHG      HH11   NH1       single      1.010    0.020
 IHG      HH21   NH2       single      0.954    0.020
 IHG      HH1    OH        single      0.967    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
 IHG      HH1    OH     NH1     120.000    3.000
 IHG      OH     NH1    HH11    120.200    3.000
 IHG      OH     NH1    CZ      120.000    3.000
 IHG      HH11   NH1    CZ      120.000    3.000
 IHG      NH1    CZ     NH2     120.000    3.000
 IHG      NH1    CZ     NE      120.000    3.000
 IHG      NH2    CZ     NE      120.000    3.000
 IHG      CZ     NH2    HH21    120.000    3.000
 IHG      CZ     NE     HE1     120.000    3.000
 IHG      CZ     NE     C2      121.500    3.000
 IHG      HE1    NE     C2      118.500    3.000
 IHG      NE     C2     H21     108.550    3.000
 IHG      NE     C2     C3      110.000    3.000
 IHG      NE     C2     C1      110.000    3.000
 IHG      H21    C2     C3      108.340    3.000
 IHG      H21    C2     C1      108.340    3.000
 IHG      C3     C2     C1      111.000    3.000
 IHG      C2     C3     H33     109.470    3.000
 IHG      C2     C3     H32     109.470    3.000
 IHG      C2     C3     H31     109.470    3.000
 IHG      H33    C3     H32     109.470    3.000
 IHG      H33    C3     H31     109.470    3.000
 IHG      H32    C3     H31     109.470    3.000
 IHG      C2     C1     H13     109.470    3.000
 IHG      C2     C1     H12     109.470    3.000
 IHG      C2     C1     H11     109.470    3.000
 IHG      H13    C1     H12     109.470    3.000
 IHG      H13    C1     H11     109.470    3.000
 IHG      H12    C1     H11     109.470    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
 IHG      var_1    HH1    OH     NH1    CZ       179.965   20.000   1
 IHG      CONST_1  OH     NH1    CZ     NE       180.000    0.000   0
 IHG      CONST_2  NH1    CZ     NH2    HH21       0.000    0.000   0
 IHG      CONST_3  NH1    CZ     NE     C2       180.000    0.000   0
 IHG      var_2    CZ     NE     C2     C1       150.003   20.000   3
 IHG      var_3    NE     C2     C3     H31      -60.022   20.000   3
 IHG      var_4    NE     C2     C1     H11      179.976   20.000   3
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
 IHG      chir_01  C2     C1     C3     NE        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
 IHG      plan-1    NE        0.020
 IHG      plan-1    C2        0.020
 IHG      plan-1    CZ        0.020
 IHG      plan-1    HE1       0.020
 IHG      plan-2    CZ        0.020
 IHG      plan-2    NE        0.020
 IHG      plan-2    NH1       0.020
 IHG      plan-2    NH2       0.020
 IHG      plan-2    HH21      0.020
 IHG      plan-2    HE1       0.020
 IHG      plan-2    HH11      0.020
 IHG      plan-3    NH1       0.020
 IHG      plan-3    CZ        0.020
 IHG      plan-3    OH        0.020
 IHG      plan-3    HH11      0.020
# ------------------------------------------------------
