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
HII      HII '2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HII
#
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
 HII           O      O    O         0.000      0.000    0.000    0.000
 HII           C      C    C1        0.000     -0.670    0.100   -0.999
 HII           H      H    H         0.000     -0.210   -0.004   -1.967
 HII           CA     C    CH1       0.000     -2.149    0.368   -0.892
 HII           HA     H    H         0.000     -2.432    0.443    0.168
 HII           CN     C    CH3       0.000     -2.479    1.682   -1.601
 HII           HN3    H    H         0.000     -3.519    1.873   -1.526
 HII           HN2    H    H         0.000     -1.942    2.474   -1.147
 HII           HN1    H    H         0.000     -2.207    1.612   -2.622
 HII           CB     C    CH2       0.000     -2.925   -0.774   -1.547
 HII           HB1    H    H         0.000     -2.687   -1.712   -1.041
 HII           HB2    H    H         0.000     -2.643   -0.848   -2.599
 HII           CG     C    CR5       0.000     -4.403   -0.504   -1.439
 HII           ND1    N    NRD5      0.000     -4.982   -0.378   -0.261
 HII           CE1    C    CR5       0.000     -6.275   -0.137   -0.158
 HII           NZ     N    NH2       0.000     -7.042    0.027    0.985
 HII           HNZ2   H    H         0.000     -6.616   -0.030    1.906
 HII           HNZ1   H    H         0.000     -8.040    0.206    0.916
 HII           SE2    S    S2        0.000     -6.770   -0.084   -1.821
 HII           CD2    C    CR15      0.000     -5.168   -0.390   -2.551
 HII           HD2    H    H         0.000     -4.887   -0.464   -3.594
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
 HII      O      n/a    C      START
 HII      C      O      CA     .
 HII      H      C      .      .
 HII      CA     C      CB     .
 HII      HA     CA     .      .
 HII      CN     CA     HN1    .
 HII      HN3    CN     .      .
 HII      HN2    CN     .      .
 HII      HN1    CN     .      .
 HII      CB     CA     CG     .
 HII      HB1    CB     .      .
 HII      HB2    CB     .      .
 HII      CG     CB     ND1    .
 HII      ND1    CG     CE1    .
 HII      CE1    ND1    SE2    .
 HII      NZ     CE1    HNZ1   .
 HII      HNZ2   NZ     .      .
 HII      HNZ1   NZ     .      .
 HII      SE2    CE1    CD2    .
 HII      CD2    SE2    HD2    .
 HII      HD2    CD2    .      END
 HII      CG     CD2    .    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
 HII      C      O         double      1.220    0.020
 HII      CA     C         single      1.510    0.020
 HII      H      C         single      1.077    0.020
 HII      CN     CA        single      1.524    0.020
 HII      CB     CA        single      1.524    0.020
 HII      HA     CA        single      1.099    0.020
 HII      HN1    CN        single      1.059    0.020
 HII      HN2    CN        single      1.059    0.020
 HII      HN3    CN        single      1.059    0.020
 HII      CG     CB        single      1.510    0.020
 HII      HB1    CB        single      1.092    0.020
 HII      HB2    CB        single      1.092    0.020
 HII      CG     CD2       double      1.387    0.020
 HII      ND1    CG        single      1.350    0.020
 HII      CD2    SE2       single      1.745    0.020
 HII      HD2    CD2       single      1.083    0.020
 HII      SE2    CE1       single      1.745    0.020
 HII      CE1    ND1       double      1.350    0.020
 HII      NZ     CE1       single      1.355    0.020
 HII      HNZ1   NZ        single      1.010    0.020
 HII      HNZ2   NZ        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
 HII      O      C      H       123.000    3.000
 HII      O      C      CA      120.500    3.000
 HII      H      C      CA      120.000    3.000
 HII      C      CA     HA      108.810    3.000
 HII      C      CA     CN      109.470    3.000
 HII      C      CA     CB      109.470    3.000
 HII      HA     CA     CN      108.340    3.000
 HII      HA     CA     CB      108.340    3.000
 HII      CN     CA     CB      111.000    3.000
 HII      CA     CN     HN3     109.470    3.000
 HII      CA     CN     HN2     109.470    3.000
 HII      CA     CN     HN1     109.470    3.000
 HII      HN3    CN     HN2     109.470    3.000
 HII      HN3    CN     HN1     109.470    3.000
 HII      HN2    CN     HN1     109.470    3.000
 HII      CA     CB     HB1     109.470    3.000
 HII      CA     CB     HB2     109.470    3.000
 HII      CA     CB     CG      109.470    3.000
 HII      HB1    CB     HB2     107.900    3.000
 HII      HB1    CB     CG      109.470    3.000
 HII      HB2    CB     CG      109.470    3.000
 HII      CB     CG     ND1     126.000    3.000
 HII      CB     CG     CD2     126.000    3.000
 HII      ND1    CG     CD2     108.000    3.000
 HII      CG     ND1    CE1     108.000    3.000
 HII      ND1    CE1    NZ      108.000    3.000
 HII      ND1    CE1    SE2     108.000    3.000
 HII      NZ     CE1    SE2     108.000    3.000
 HII      CE1    NZ     HNZ2    120.000    3.000
 HII      CE1    NZ     HNZ1    120.000    3.000
 HII      HNZ2   NZ     HNZ1    120.000    3.000
 HII      CE1    SE2    CD2      97.470    3.000
 HII      SE2    CD2    HD2     108.000    3.000
 HII      SE2    CD2    CG      108.000    3.000
 HII      HD2    CD2    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
 HII      var_1    O      C      CA     CB      -119.963   20.000   1
 HII      var_2    C      CA     CN     HN1       60.067   20.000   3
 HII      var_3    C      CA     CB     CG       179.986   20.000   3
 HII      var_4    CA     CB     CG     ND1      -60.240   20.000   2
 HII      CONST_1  CB     CG     CD2    SE2      180.000    0.000   0
 HII      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HII      CONST_3  CG     ND1    CE1    SE2        0.000    0.000   0
 HII      CONST_4  ND1    CE1    NZ     HNZ1    -179.742    0.000   0
 HII      CONST_5  ND1    CE1    SE2    CD2        0.000    0.000   0
 HII      CONST_6  CE1    SE2    CD2    CG         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
 HII      chir_01  CA     C      CN     CB        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
 HII      plan-1    C         0.020
 HII      plan-1    O         0.020
 HII      plan-1    CA        0.020
 HII      plan-1    H         0.020
 HII      plan-2    CG        0.020
 HII      plan-2    CB        0.020
 HII      plan-2    CD2       0.020
 HII      plan-2    ND1       0.020
 HII      plan-2    SE2       0.020
 HII      plan-2    CE1       0.020
 HII      plan-2    HD2       0.020
 HII      plan-2    NZ        0.020
 HII      plan-2    HNZ2      0.020
 HII      plan-2    HNZ1      0.020
 HII      plan-3    NZ        0.020
 HII      plan-3    CE1       0.020
 HII      plan-3    HNZ1      0.020
 HII      plan-3    HNZ2      0.020
# ------------------------------------------------------
