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
IAR      IAR '(2E)-5-[(diaminomethylidene)amino]-2' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IAR
#
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
 IAR           OXT    O    OC       -0.500      0.000    0.000    0.000
 IAR           C      C    C         0.000     -1.096   -0.577    0.174
 IAR           O      O    OC       -0.500     -1.126   -1.805    0.407
 IAR           CA     C    C         0.000     -2.359    0.197    0.112
 IAR           N      N    N         0.000     -2.327    1.455   -0.121
 IAR           HN     H    H         0.000     -3.139    1.960   -0.163
 IAR           CB     C    CH2       0.000     -3.680   -0.498    0.323
 IAR           HB     H    H         0.000     -3.697   -0.953    1.315
 IAR           HBA    H    H         0.000     -3.807   -1.274   -0.435
 IAR           CG     C    CH2       0.000     -4.816    0.520    0.207
 IAR           HG     H    H         0.000     -4.797    0.975   -0.786
 IAR           HGA    H    H         0.000     -4.687    1.296    0.964
 IAR           CD     C    CH2       0.000     -6.156   -0.184    0.420
 IAR           HD     H    H         0.000     -6.173   -0.639    1.413
 IAR           HDA    H    H         0.000     -6.283   -0.961   -0.337
 IAR           NE     N    N         0.000     -7.244    0.790    0.310
 IAR           CZ     C    C         0.000     -8.130    0.674   -0.639
 IAR           NH2    N    NH2       0.000     -8.121   -0.432   -1.456
 IAR           HNHA   H    H         0.000     -8.807   -0.536   -2.202
 IAR           HNH2   H    H         0.000     -7.427   -1.167   -1.331
 IAR           NH1    N    NH2       0.000     -9.073    1.657   -0.824
 IAR           H12    H    H         0.000     -9.771    1.578   -1.561
 IAR           HNH1   H    H         0.000     -9.091    2.481   -0.226
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
 IAR      OXT    n/a    C      START
 IAR      C      OXT    CA     .
 IAR      O      C      .      .
 IAR      CA     C      CB     .
 IAR      N      CA     HN     .
 IAR      HN     N      .      .
 IAR      CB     CA     CG     .
 IAR      HB     CB     .      .
 IAR      HBA    CB     .      .
 IAR      CG     CB     CD     .
 IAR      HG     CG     .      .
 IAR      HGA    CG     .      .
 IAR      CD     CG     NE     .
 IAR      HD     CD     .      .
 IAR      HDA    CD     .      .
 IAR      NE     CD     CZ     .
 IAR      CZ     NE     NH1    .
 IAR      NH2    CZ     HNH2   .
 IAR      HNHA   NH2    .      .
 IAR      HNH2   NH2    .      .
 IAR      NH1    CZ     HNH1   .
 IAR      H12    NH1    .      .
 IAR      HNH1   NH1    .      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
 IAR      C      OXT       deloc       1.250    0.020
 IAR      CA     C         single      1.460    0.020
 IAR      HN     N         single      0.954    0.020
 IAR      O      C         deloc       1.250    0.020
 IAR      N      CA        double      1.260    0.020
 IAR      CB     CA        single      1.510    0.020
 IAR      CG     CB        single      1.524    0.020
 IAR      HB     CB        single      1.092    0.020
 IAR      HBA    CB        single      1.092    0.020
 IAR      NE     CD        single      1.455    0.020
 IAR      HD     CD        single      1.092    0.020
 IAR      HDA    CD        single      1.092    0.020
 IAR      CZ     NE        double      1.260    0.020
 IAR      CD     CG        single      1.524    0.020
 IAR      HG     CG        single      1.092    0.020
 IAR      HGA    CG        single      1.092    0.020
 IAR      NH2    CZ        single      1.332    0.020
 IAR      NH1    CZ        single      1.332    0.020
 IAR      HNH1   NH1       single      1.010    0.020
 IAR      HNH2   NH2       single      1.010    0.020
 IAR      HNHA   NH2       single      1.010    0.020
 IAR      H12    NH1       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
 IAR      OXT    C      O       123.000    3.000
 IAR      OXT    C      CA      120.000    3.000
 IAR      O      C      CA      120.000    3.000
 IAR      C      CA     N       116.500    3.000
 IAR      C      CA     CB      120.000    3.000
 IAR      N      CA     CB      116.500    3.000
 IAR      CA     N      HN      120.000    3.000
 IAR      CA     CB     HB      109.470    3.000
 IAR      CA     CB     HBA     109.470    3.000
 IAR      CA     CB     CG      109.470    3.000
 IAR      HB     CB     HBA     107.900    3.000
 IAR      HB     CB     CG      109.470    3.000
 IAR      HBA    CB     CG      109.470    3.000
 IAR      CB     CG     HG      109.470    3.000
 IAR      CB     CG     HGA     109.470    3.000
 IAR      CB     CG     CD      111.000    3.000
 IAR      HG     CG     HGA     107.900    3.000
 IAR      HG     CG     CD      109.470    3.000
 IAR      HGA    CG     CD      109.470    3.000
 IAR      CG     CD     HD      109.470    3.000
 IAR      CG     CD     HDA     109.470    3.000
 IAR      CG     CD     NE      105.000    3.000
 IAR      HD     CD     HDA     107.900    3.000
 IAR      HD     CD     NE      109.470    3.000
 IAR      HDA    CD     NE      109.470    3.000
 IAR      CD     NE     CZ      127.000    3.000
 IAR      NE     CZ     NH2     120.000    3.000
 IAR      NE     CZ     NH1     120.000    3.000
 IAR      NH2    CZ     NH1     120.000    3.000
 IAR      CZ     NH2    HNHA    120.000    3.000
 IAR      CZ     NH2    HNH2    120.000    3.000
 IAR      HNHA   NH2    HNH2    120.000    3.000
 IAR      CZ     NH1    H12     120.000    3.000
 IAR      CZ     NH1    HNH1    120.000    3.000
 IAR      H12    NH1    HNH1    120.000    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
 IAR      var_1    OXT    C      CA     CB      -179.984   20.000   1
 IAR      CONST_1  C      CA     N      HN       180.000    0.000   0
 IAR      var_2    C      CA     CB     CG      -179.976   20.000   3
 IAR      var_3    CA     CB     CG     CD      -179.994   20.000   3
 IAR      var_4    CB     CG     CD     NE       179.997   20.000   3
 IAR      var_5    CG     CD     NE     CZ       116.803   20.000   1
 IAR      CONST_2  CD     NE     CZ     NH1      180.000    0.000   0
 IAR      CONST_3  NE     CZ     NH2    HNH2       0.000    0.000   0
 IAR      CONST_4  NE     CZ     NH1    HNH1       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
 IAR      plan-1    C         0.020
 IAR      plan-1    O         0.020
 IAR      plan-1    CA        0.020
 IAR      plan-1    OXT       0.020
 IAR      plan-2    N         0.020
 IAR      plan-2    CA        0.020
 IAR      plan-2    HN        0.020
 IAR      plan-2    C         0.020
 IAR      plan-2    CB        0.020
 IAR      plan-3    NE        0.020
 IAR      plan-3    CD        0.020
 IAR      plan-3    CZ        0.020
 IAR      plan-3    NH1       0.020
 IAR      plan-3    NH2       0.020
 IAR      plan-3    H12       0.020
 IAR      plan-3    HNH1      0.020
 IAR      plan-3    HNHA      0.020
 IAR      plan-3    HNH2      0.020
 IAR      plan-4    NH1       0.020
 IAR      plan-4    CZ        0.020
 IAR      plan-4    HNH1      0.020
 IAR      plan-4    H12       0.020
 IAR      plan-5    NH2       0.020
 IAR      plan-5    CZ        0.020
 IAR      plan-5    HNH2      0.020
 IAR      plan-5    HNHA      0.020
# ------------------------------------------------------
