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
DHI      DHI 'D-HISTIDINE                         ' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHI
#
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
 DHI           N      N    NH2       0.000      0.039    0.068    0.027
 DHI           HN1    H    H         0.000      0.556    0.515    0.770
 DHI           HN2    H    H         0.000      0.504   -0.182   -0.833
 DHI           CA     C    CH1       0.000     -1.369   -0.215    0.195
 DHI           HA     H    H         0.000     -1.506   -1.304    0.128
 DHI           CB     C    CH2       0.000     -2.231    0.431   -0.878
 DHI           HB2    H    H         0.000     -2.065    1.510   -0.858
 DHI           HB3    H    H         0.000     -3.280    0.222   -0.659
 DHI           CG     C    CR5       0.000     -1.888   -0.103   -2.233
 DHI           CD2    C    CR15      0.000     -2.569   -1.069   -2.951
 DHI           HD2    H    H         0.000     -3.381   -1.705   -2.622
 DHI           NE2    N    NR15      0.000     -1.974   -1.024   -4.162
 DHI           HNE2   H    H         0.000     -2.396   -1.202   -5.096
 DHI           CE1    C    CR15      0.000     -0.671   -0.687   -3.863
 DHI           HE1    H    H         0.000      0.253   -1.112   -4.235
 DHI           ND1    N    NR15      1.000     -0.860    0.312   -2.983
 DHI           HND1   H    H         0.000     -0.329    1.203   -2.903
 DHI           C      C    C         0.000     -1.872    0.229    1.534
 DHI           O      O    OC       -0.500     -2.780   -0.459    2.060
 DHI           OXT    O    OC       -0.500     -1.321    1.153    2.170
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
 DHI      N      n/a    CA     START
 DHI      HN1    N      .      .
 DHI      HN2    N      .      .
 DHI      CA     N      C      .
 DHI      HA     CA     .      .
 DHI      CB     CA     CG     .
 DHI      HB2    CB     .      .
 DHI      HB3    CB     .      .
 DHI      CG     CB     CD2    .
 DHI      CD2    CG     NE2    .
 DHI      HD2    CD2    .      .
 DHI      NE2    CD2    CE1    .
 DHI      HNE2   NE2    .      .
 DHI      CE1    NE2    ND1    .
 DHI      HE1    CE1    .      .
 DHI      ND1    CE1    HND1   .
 DHI      HND1   ND1    .      .
 DHI      C      CA     .      END
 DHI      O      C      .      .
 DHI      OXT    C      .      .
 DHI      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
 DHI      CA     N         single      1.450    0.020
 DHI      C      CA        single      1.500    0.020
 DHI      CB     CA        single      1.524    0.020
 DHI      HA     CA        single      1.099    0.020
 DHI      O      C         deloc       1.250    0.020
 DHI      OXT    C         deloc       1.250    0.020
 DHI      CG     CB        single      1.510    0.020
 DHI      HB2    CB        single      1.092    0.020
 DHI      HB3    CB        single      1.092    0.020
 DHI      CG     ND1       single      1.340    0.020
 DHI      CD2    CG        double      1.387    0.020
 DHI      ND1    CE1       double      1.350    0.020
 DHI      NE2    CD2       single      1.350    0.020
 DHI      HD2    CD2       single      1.083    0.020
 DHI      CE1    NE2       single      1.350    0.020
 DHI      HE1    CE1       single      1.083    0.020
 DHI      HN1    N         single      1.010    0.020
 DHI      HN2    N         single      1.010    0.020
 DHI      HND1   ND1       single      1.040    0.020
 DHI      HNE2   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
 DHI      HN1    N      HN2     120.000    3.000
 DHI      HN1    N      CA      120.000    3.000
 DHI      HN2    N      CA      120.000    3.000
 DHI      N      CA     HA      109.470    3.000
 DHI      N      CA     CB      109.470    3.000
 DHI      N      CA     C       109.470    3.000
 DHI      HA     CA     CB      108.340    3.000
 DHI      HA     CA     C       108.810    3.000
 DHI      CB     CA     C       109.470    3.000
 DHI      CA     CB     HB2     109.470    3.000
 DHI      CA     CB     HB3     109.470    3.000
 DHI      CA     CB     CG      109.470    3.000
 DHI      HB2    CB     HB3     107.900    3.000
 DHI      HB2    CB     CG      109.470    3.000
 DHI      HB3    CB     CG      109.470    3.000
 DHI      CB     CG     CD2     126.000    3.000
 DHI      CB     CG     ND1     126.000    3.000
 DHI      CD2    CG     ND1     108.000    3.000
 DHI      CG     CD2    HD2     126.000    3.000
 DHI      CG     CD2    NE2     108.000    3.000
 DHI      HD2    CD2    NE2     126.000    3.000
 DHI      CD2    NE2    HNE2    126.000    3.000
 DHI      CD2    NE2    CE1     108.000    3.000
 DHI      HNE2   NE2    CE1     126.000    3.000
 DHI      NE2    CE1    HE1     126.000    3.000
 DHI      NE2    CE1    ND1     108.000    3.000
 DHI      HE1    CE1    ND1     126.000    3.000
 DHI      CE1    ND1    HND1    126.000    3.000
 DHI      CE1    ND1    CG      108.000    3.000
 DHI      HND1   ND1    CG      126.000    3.000
 DHI      CA     C      O       118.500    3.000
 DHI      CA     C      OXT     118.500    3.000
 DHI      O      C      OXT     123.000    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
 DHI      var_1    HN2    N      CA     C        180.000   20.000   3
 DHI      var_2    N      CA     CB     CG       180.000   20.000   3
 DHI      var_3    CA     CB     CG     CD2        0.000   20.000   2
 DHI      CONST_1  CB     CG     ND1    CE1        0.000    0.000   0
 DHI      CONST_2  CB     CG     CD2    NE2        0.000    0.000   0
 DHI      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 DHI      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 DHI      CONST_5  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
 DHI      chir_01  CA     N      C      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
 DHI      plan-1    N         0.020
 DHI      plan-1    CA        0.020
 DHI      plan-1    HN1       0.020
 DHI      plan-1    HN2       0.020
 DHI      plan-2    C         0.020
 DHI      plan-2    CA        0.020
 DHI      plan-2    O         0.020
 DHI      plan-2    OXT       0.020
 DHI      plan-3    CG        0.020
 DHI      plan-3    CB        0.020
 DHI      plan-3    ND1       0.020
 DHI      plan-3    CD2       0.020
 DHI      plan-3    CE1       0.020
 DHI      plan-3    NE2       0.020
 DHI      plan-3    HND1      0.020
 DHI      plan-3    HD2       0.020
 DHI      plan-3    HE1       0.020
 DHI      plan-3    HNE2      0.020
# ------------------------------------------------------
