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
HIA      HIA 'L-HISTIDINE AMIDE                   ' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HIA
#
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
 HIA           O      O    O         0.000      0.000    0.000    0.000
 HIA           C      C    C         0.000     -1.038    0.329    0.531
 HIA           NXT    N    NH2       0.000     -1.096    0.459    1.872
 HIA           HXT2   H    H         0.000     -1.961    0.733    2.322
 HIA           HXT1   H    H         0.000     -0.274    0.283    2.438
 HIA           CA     C    CH1       0.000     -2.264    0.591   -0.304
 HIA           HA     H    H         0.000     -2.892    1.343    0.193
 HIA           N      N    NH2       0.000     -1.858    1.088   -1.625
 HIA           H2     H    H         0.000     -2.162    2.001   -1.943
 HIA           H      H    H         0.000     -1.272    0.521   -2.227
 HIA           CB     C    CH2       0.000     -3.057   -0.706   -0.468
 HIA           HB2    H    H         0.000     -3.357   -1.075    0.515
 HIA           HB3    H    H         0.000     -2.432   -1.454   -0.961
 HIA           CG     C    CR5       0.000     -4.283   -0.443   -1.304
 HIA           CD2    C    CR15      0.000     -5.498   -0.080   -0.853
 HIA           HD2    H    H         0.000     -5.773    0.074    0.183
 HIA           NE2    N    NRD5      0.000     -6.310    0.056   -1.913
 HIA           CE1    C    CR15      0.000     -5.645   -0.218   -3.001
 HIA           HE1    H    H         0.000     -6.045   -0.196   -4.007
 HIA           ND1    N    NR15      0.000     -4.376   -0.534   -2.666
 HIA           HD1    H    H         0.000     -3.612   -0.798   -3.321
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
 HIA      O      n/a    C      START
 HIA      C      O      CA     .
 HIA      NXT    C      HXT1   .
 HIA      HXT2   NXT    .      .
 HIA      HXT1   NXT    .      .
 HIA      CA     C      CB     .
 HIA      HA     CA     .      .
 HIA      N      CA     H      .
 HIA      H2     N      .      .
 HIA      H      N      .      .
 HIA      CB     CA     CG     .
 HIA      HB2    CB     .      .
 HIA      HB3    CB     .      .
 HIA      CG     CB     CD2    .
 HIA      CD2    CG     NE2    .
 HIA      HD2    CD2    .      .
 HIA      NE2    CD2    CE1    .
 HIA      CE1    NE2    ND1    .
 HIA      HE1    CE1    .      .
 HIA      ND1    CE1    HD1    .
 HIA      HD1    ND1    .      END
 HIA      CG     ND1    .    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
 HIA      N      CA        single      1.450    0.020
 HIA      H      N         single      1.010    0.020
 HIA      H2     N         single      1.010    0.020
 HIA      CB     CA        single      1.524    0.020
 HIA      CA     C         single      1.500    0.020
 HIA      HA     CA        single      1.099    0.020
 HIA      CG     CB        single      1.510    0.020
 HIA      HB2    CB        single      1.092    0.020
 HIA      HB3    CB        single      1.092    0.020
 HIA      CG     ND1       single      1.340    0.020
 HIA      CD2    CG        double      1.387    0.020
 HIA      ND1    CE1       single      1.350    0.020
 HIA      HD1    ND1       single      1.040    0.020
 HIA      NE2    CD2       single      1.350    0.020
 HIA      HD2    CD2       single      1.083    0.020
 HIA      CE1    NE2       double      1.350    0.020
 HIA      HE1    CE1       single      1.083    0.020
 HIA      C      O         double      1.220    0.020
 HIA      NXT    C         single      1.332    0.020
 HIA      HXT1   NXT       single      1.010    0.020
 HIA      HXT2   NXT       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
 HIA      O      C      NXT     123.000    3.000
 HIA      O      C      CA      120.500    3.000
 HIA      NXT    C      CA      120.000    3.000
 HIA      C      NXT    HXT2    120.000    3.000
 HIA      C      NXT    HXT1    120.000    3.000
 HIA      HXT2   NXT    HXT1    120.000    3.000
 HIA      C      CA     HA      108.810    3.000
 HIA      C      CA     N       109.470    3.000
 HIA      C      CA     CB      109.470    3.000
 HIA      HA     CA     N       109.470    3.000
 HIA      HA     CA     CB      108.340    3.000
 HIA      N      CA     CB      109.470    3.000
 HIA      CA     N      H2      120.000    3.000
 HIA      CA     N      H       120.000    3.000
 HIA      H2     N      H       120.000    3.000
 HIA      CA     CB     HB2     109.470    3.000
 HIA      CA     CB     HB3     109.470    3.000
 HIA      CA     CB     CG      109.470    3.000
 HIA      HB2    CB     HB3     107.900    3.000
 HIA      HB2    CB     CG      109.470    3.000
 HIA      HB3    CB     CG      109.470    3.000
 HIA      CB     CG     CD2     126.000    3.000
 HIA      CB     CG     ND1     126.000    3.000
 HIA      CD2    CG     ND1     108.000    3.000
 HIA      CG     CD2    HD2     126.000    3.000
 HIA      CG     CD2    NE2     108.000    3.000
 HIA      HD2    CD2    NE2     126.000    3.000
 HIA      CD2    NE2    CE1     108.000    3.000
 HIA      NE2    CE1    HE1     126.000    3.000
 HIA      NE2    CE1    ND1     108.000    3.000
 HIA      HE1    CE1    ND1     126.000    3.000
 HIA      CE1    ND1    HD1     126.000    3.000
 HIA      CE1    ND1    CG      108.000    3.000
 HIA      HD1    ND1    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
 HIA      CONST_1  O      C      NXT    HXT1       0.000    0.000   0
 HIA      var_1    O      C      CA     CB        90.005   20.000   3
 HIA      var_2    C      CA     N      H         60.027   20.000   1
 HIA      var_3    C      CA     CB     CG       179.989   20.000   3
 HIA      var_4    CA     CB     CG     CD2      -90.414   20.000   2
 HIA      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HIA      CONST_3  CB     CG     CD2    NE2      180.000    0.000   0
 HIA      CONST_4  CG     CD2    NE2    CE1        0.000    0.000   0
 HIA      CONST_5  CD2    NE2    CE1    ND1        0.000    0.000   0
 HIA      CONST_6  NE2    CE1    ND1    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
 HIA      chir_01  CA     N      CB     C         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
 HIA      plan-1    N         0.020
 HIA      plan-1    CA        0.020
 HIA      plan-1    H         0.020
 HIA      plan-1    H2        0.020
 HIA      plan-2    CG        0.020
 HIA      plan-2    CB        0.020
 HIA      plan-2    ND1       0.020
 HIA      plan-2    CD2       0.020
 HIA      plan-2    CE1       0.020
 HIA      plan-2    NE2       0.020
 HIA      plan-2    HD1       0.020
 HIA      plan-2    HD2       0.020
 HIA      plan-2    HE1       0.020
 HIA      plan-3    C         0.020
 HIA      plan-3    CA        0.020
 HIA      plan-3    O         0.020
 HIA      plan-3    NXT       0.020
 HIA      plan-3    HXT2      0.020
 HIA      plan-3    HXT1      0.020
 HIA      plan-4    NXT       0.020
 HIA      plan-4    C         0.020
 HIA      plan-4    HXT1      0.020
 HIA      plan-4    HXT2      0.020
# ------------------------------------------------------
