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
AHN      AHN 'N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMI' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHN
#
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
 AHN           O      O    O         0.000      0.000    0.000    0.000
 AHN           C      C    C         0.000     -0.298   -1.089    0.443
 AHN           CT     C    CH3       0.000      0.782   -2.064    0.836
 AHN           HT3    H    H         0.000      0.690   -2.299    1.865
 AHN           HT2    H    H         0.000      0.685   -2.949    0.262
 AHN           HT1    H    H         0.000      1.732   -1.631    0.658
 AHN           N      N    NH1       0.000     -1.595   -1.426    0.583
 AHN           HN     H    H         0.000     -1.844   -2.333    0.952
 AHN           CA     C    CH2       0.000     -2.645   -0.479    0.201
 AHN           HA1    H    H         0.000     -2.548   -0.237   -0.859
 AHN           HA2    H    H         0.000     -2.544    0.434    0.792
 AHN           CB     C    CH2       0.000     -4.017   -1.105    0.459
 AHN           HB1    H    H         0.000     -4.112   -1.348    1.519
 AHN           HB2    H    H         0.000     -4.116   -2.018   -0.132
 AHN           CG     C    CR5       0.000     -5.096   -0.131    0.066
 AHN           ND1    N    NRD5      0.000     -5.228    1.125    0.520
 AHN           CE1    C    CR15      0.000     -6.272    1.677   -0.036
 AHN           HE1    H    H         0.000     -6.620    2.688    0.137
 AHN           NE2    N    NR15      0.000     -6.847    0.777   -0.864
 AHN           HE2    H    H         0.000     -7.698    0.927   -1.442
 AHN           CD2    C    CR15      0.000     -6.102   -0.368   -0.799
 AHN           HD2    H    H         0.000     -6.285   -1.289   -1.339
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
 AHN      O      n/a    C      START
 AHN      C      O      N      .
 AHN      CT     C      HT1    .
 AHN      HT3    CT     .      .
 AHN      HT2    CT     .      .
 AHN      HT1    CT     .      .
 AHN      N      C      CA     .
 AHN      HN     N      .      .
 AHN      CA     N      CB     .
 AHN      HA1    CA     .      .
 AHN      HA2    CA     .      .
 AHN      CB     CA     CG     .
 AHN      HB1    CB     .      .
 AHN      HB2    CB     .      .
 AHN      CG     CB     ND1    .
 AHN      ND1    CG     CE1    .
 AHN      CE1    ND1    NE2    .
 AHN      HE1    CE1    .      .
 AHN      NE2    CE1    CD2    .
 AHN      HE2    NE2    .      .
 AHN      CD2    NE2    HD2    .
 AHN      HD2    CD2    .      END
 AHN      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
 AHN      C      O         double      1.220    0.020
 AHN      CT     C         single      1.500    0.020
 AHN      N      C         single      1.330    0.020
 AHN      HT1    CT        single      1.059    0.020
 AHN      HT2    CT        single      1.059    0.020
 AHN      HT3    CT        single      1.059    0.020
 AHN      CA     N         single      1.450    0.020
 AHN      HN     N         single      1.010    0.020
 AHN      CB     CA        single      1.524    0.020
 AHN      HA1    CA        single      1.092    0.020
 AHN      HA2    CA        single      1.092    0.020
 AHN      CG     CB        single      1.510    0.020
 AHN      HB1    CB        single      1.092    0.020
 AHN      HB2    CB        single      1.092    0.020
 AHN      CG     CD2       double      1.387    0.020
 AHN      ND1    CG        single      1.350    0.020
 AHN      CD2    NE2       single      1.350    0.020
 AHN      HD2    CD2       single      1.083    0.020
 AHN      CE1    ND1       double      1.350    0.020
 AHN      NE2    CE1       single      1.350    0.020
 AHN      HE1    CE1       single      1.083    0.020
 AHN      HE2    NE2       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
 AHN      O      C      CT      123.000    3.000
 AHN      O      C      N       123.000    3.000
 AHN      CT     C      N       116.500    3.000
 AHN      C      CT     HT3     109.470    3.000
 AHN      C      CT     HT2     109.470    3.000
 AHN      C      CT     HT1     109.470    3.000
 AHN      HT3    CT     HT2     109.470    3.000
 AHN      HT3    CT     HT1     109.470    3.000
 AHN      HT2    CT     HT1     109.470    3.000
 AHN      C      N      HN      120.000    3.000
 AHN      C      N      CA      121.500    3.000
 AHN      HN     N      CA      118.500    3.000
 AHN      N      CA     HA1     109.470    3.000
 AHN      N      CA     HA2     109.470    3.000
 AHN      N      CA     CB      112.000    3.000
 AHN      HA1    CA     HA2     107.900    3.000
 AHN      HA1    CA     CB      109.470    3.000
 AHN      HA2    CA     CB      109.470    3.000
 AHN      CA     CB     HB1     109.470    3.000
 AHN      CA     CB     HB2     109.470    3.000
 AHN      CA     CB     CG      109.470    3.000
 AHN      HB1    CB     HB2     107.900    3.000
 AHN      HB1    CB     CG      109.470    3.000
 AHN      HB2    CB     CG      109.470    3.000
 AHN      CB     CG     ND1     126.000    3.000
 AHN      CB     CG     CD2     126.000    3.000
 AHN      ND1    CG     CD2     108.000    3.000
 AHN      CG     ND1    CE1     108.000    3.000
 AHN      ND1    CE1    HE1     126.000    3.000
 AHN      ND1    CE1    NE2     108.000    3.000
 AHN      HE1    CE1    NE2     126.000    3.000
 AHN      CE1    NE2    HE2     126.000    3.000
 AHN      CE1    NE2    CD2     108.000    3.000
 AHN      HE2    NE2    CD2     126.000    3.000
 AHN      NE2    CD2    HD2     126.000    3.000
 AHN      NE2    CD2    CG      108.000    3.000
 AHN      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
 AHN      var_1    O      C      CT     HT1       -0.002   20.000   1
 AHN      CONST_1  O      C      N      CA         0.000    0.000   0
 AHN      var_2    C      N      CA     CB       179.984   20.000   3
 AHN      var_3    N      CA     CB     CG       179.993   20.000   3
 AHN      var_4    CA     CB     CG     ND1      -55.294   20.000   2
 AHN      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 AHN      CONST_3  CB     CG     ND1    CE1      180.000    0.000   0
 AHN      CONST_4  CG     ND1    CE1    NE2        0.000    0.000   0
 AHN      CONST_5  ND1    CE1    NE2    CD2        0.000    0.000   0
 AHN      CONST_6  CE1    NE2    CD2    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
 AHN      plan-1    C         0.020
 AHN      plan-1    O         0.020
 AHN      plan-1    CT        0.020
 AHN      plan-1    N         0.020
 AHN      plan-1    HN        0.020
 AHN      plan-2    N         0.020
 AHN      plan-2    C         0.020
 AHN      plan-2    CA        0.020
 AHN      plan-2    HN        0.020
 AHN      plan-3    CG        0.020
 AHN      plan-3    CB        0.020
 AHN      plan-3    CD2       0.020
 AHN      plan-3    ND1       0.020
 AHN      plan-3    CE1       0.020
 AHN      plan-3    NE2       0.020
 AHN      plan-3    HD2       0.020
 AHN      plan-3    HE1       0.020
 AHN      plan-3    HE2       0.020
# ------------------------------------------------------
