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
IMT      IMT '4-AMINO-(1-METHYLIMIDAZOLE)-2-CARBOX' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMT
#
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
 IMT           OXT    O    OC       -0.500      0.000    0.000    0.000
 IMT           C      C    C         0.000     -1.067   -0.650   -0.056
 IMT           O      O    OC       -0.500     -1.042   -1.881   -0.279
 IMT           CG1    C    CR5       0.000     -2.232    0.148    0.155
 IMT           NB1    N    NRD5      0.000     -2.161    1.440    0.385
 IMT           NG2    N    NR5       0.000     -3.526   -0.296    0.146
 IMT           CD     C    CH3       0.000     -3.972   -1.650   -0.077
 IMT           HD3    H    H         0.000     -5.018   -1.647   -0.224
 IMT           HD2    H    H         0.000     -3.489   -2.034   -0.933
 IMT           HD1    H    H         0.000     -3.729   -2.236    0.767
 IMT           CB     C    CR15      0.000     -4.331    0.782    0.387
 IMT           HB     H    H         0.000     -5.412    0.798    0.451
 IMT           CA     C    CR5       0.000     -3.466    1.841    0.531
 IMT           N      N    NH2       0.000     -3.820    3.120    0.781
 IMT           H      H    H         0.000     -4.234    3.680    0.050
 IMT           HN2    H    H         0.000     -3.670    3.514    1.698
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
 IMT      OXT    n/a    C      START
 IMT      C      OXT    CG1    .
 IMT      O      C      .      .
 IMT      CG1    C      NG2    .
 IMT      NB1    CG1    .      .
 IMT      NG2    CG1    CB     .
 IMT      CD     NG2    HD1    .
 IMT      HD3    CD     .      .
 IMT      HD2    CD     .      .
 IMT      HD1    CD     .      .
 IMT      CB     NG2    CA     .
 IMT      HB     CB     .      .
 IMT      CA     CB     N      .
 IMT      N      CA     HN2    .
 IMT      H      N      .      .
 IMT      HN2    N      .      END
 IMT      CA     NB1    .    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
 IMT      N      CA        single      1.355    0.020
 IMT      HN2    N         single      1.010    0.020
 IMT      H      N         single      1.010    0.020
 IMT      CA     NB1       single      1.350    0.020
 IMT      CA     CB        double      1.387    0.020
 IMT      NB1    CG1       double      1.350    0.020
 IMT      CB     NG2       single      1.337    0.020
 IMT      HB     CB        single      1.083    0.020
 IMT      NG2    CG1       single      1.337    0.020
 IMT      CG1    C         single      1.490    0.020
 IMT      CD     NG2       single      1.485    0.020
 IMT      HD1    CD        single      1.059    0.020
 IMT      HD2    CD        single      1.059    0.020
 IMT      HD3    CD        single      1.059    0.020
 IMT      O      C         deloc       1.250    0.020
 IMT      C      OXT       deloc       1.250    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
 IMT      OXT    C      O       123.000    3.000
 IMT      OXT    C      CG1     120.000    3.000
 IMT      O      C      CG1     120.000    3.000
 IMT      C      CG1    NB1     126.000    3.000
 IMT      C      CG1    NG2     126.000    3.000
 IMT      NB1    CG1    NG2     108.000    3.000
 IMT      CG1    NB1    CA      108.000    3.000
 IMT      CG1    NG2    CD      126.000    3.000
 IMT      CG1    NG2    CB      108.000    3.000
 IMT      CD     NG2    CB      126.000    3.000
 IMT      NG2    CD     HD3     109.470    3.000
 IMT      NG2    CD     HD2     109.470    3.000
 IMT      NG2    CD     HD1     109.470    3.000
 IMT      HD3    CD     HD2     109.470    3.000
 IMT      HD3    CD     HD1     109.470    3.000
 IMT      HD2    CD     HD1     109.470    3.000
 IMT      NG2    CB     HB      126.000    3.000
 IMT      NG2    CB     CA      108.000    3.000
 IMT      HB     CB     CA      126.000    3.000
 IMT      CB     CA     N       108.000    3.000
 IMT      CB     CA     NB1     108.000    3.000
 IMT      N      CA     NB1     108.000    3.000
 IMT      CA     N      H       120.000    3.000
 IMT      CA     N      HN2     120.000    3.000
 IMT      H      N      HN2     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
 IMT      var_1    OXT    C      CG1    NG2      179.822   20.000   1
 IMT      CONST_1  C      CG1    NB1    CA       180.000    0.000   0
 IMT      CONST_2  C      CG1    NG2    CB       180.000    0.000   0
 IMT      var_2    CG1    NG2    CD     HD1       71.699   20.000   1
 IMT      CONST_3  CG1    NG2    CB     CA         0.000    0.000   0
 IMT      CONST_4  NG2    CB     CA     N        180.000    0.000   0
 IMT      CONST_5  CB     CA     NB1    CG1        0.000    0.000   0
 IMT      CONST_6  CB     CA     N      HN2      106.311    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
 IMT      plan-1    N         0.020
 IMT      plan-1    CA        0.020
 IMT      plan-1    HN2       0.020
 IMT      plan-1    H         0.020
 IMT      plan-2    CA        0.020
 IMT      plan-2    N         0.020
 IMT      plan-2    NB1       0.020
 IMT      plan-2    CB        0.020
 IMT      plan-2    CG1       0.020
 IMT      plan-2    NG2       0.020
 IMT      plan-2    HB        0.020
 IMT      plan-2    C         0.020
 IMT      plan-2    CD        0.020
 IMT      plan-2    H         0.020
 IMT      plan-2    HN2       0.020
 IMT      plan-3    C         0.020
 IMT      plan-3    CG1       0.020
 IMT      plan-3    O         0.020
 IMT      plan-3    OXT       0.020
# ------------------------------------------------------
