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
HSO      HSO 'HISTIDINOL                          ' non-polymer        20  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSO
#
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
 HSO           O      O    O         0.000      0.000    0.000    0.000
 HSO           C      C    C1        0.000     -0.918   -0.778    0.113
 HSO           H      H    H         0.000     -0.746   -1.834   -0.008
 HSO           CA     C    CH1       0.000     -2.303   -0.270    0.422
 HSO           HA     H    H         0.000     -2.650   -0.705    1.369
 HSO           N      N    NH2       0.000     -2.272    1.194    0.538
 HSO           HN2    H    H         0.000     -2.902    1.764   -0.015
 HSO           HN1    H    H         0.000     -1.621    1.644    1.170
 HSO           CB     C    CH2       0.000     -3.257   -0.673   -0.704
 HSO           HB1    H    H         0.000     -3.211   -1.754   -0.850
 HSO           HB2    H    H         0.000     -2.962   -0.169   -1.628
 HSO           CG     C    CR5       0.000     -4.663   -0.273   -0.339
 HSO           CD2    C    CR15      0.000     -5.218    0.937   -0.538
 HSO           HD2    H    H         0.000     -4.742    1.800   -0.987
 HSO           NE2    N    NR15      0.000     -6.500    0.867   -0.063
 HSO           HE2    H    H         0.000     -7.202    1.635   -0.065
 HSO           CE1    C    CR15      0.000     -6.683   -0.384    0.410
 HSO           HE1    H    H         0.000     -7.594   -0.762    0.858
 HSO           ND1    N    NR15      1.000     -5.582   -1.062    0.238
 HSO           HD1    H    H         0.000     -5.439   -2.056    0.506
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
 HSO      O      n/a    C      START
 HSO      C      O      CA     .
 HSO      H      C      .      .
 HSO      CA     C      CB     .
 HSO      HA     CA     .      .
 HSO      N      CA     HN1    .
 HSO      HN2    N      .      .
 HSO      HN1    N      .      .
 HSO      CB     CA     CG     .
 HSO      HB1    CB     .      .
 HSO      HB2    CB     .      .
 HSO      CG     CB     CD2    .
 HSO      CD2    CG     NE2    .
 HSO      HD2    CD2    .      .
 HSO      NE2    CD2    CE1    .
 HSO      HE2    NE2    .      .
 HSO      CE1    NE2    ND1    .
 HSO      HE1    CE1    .      .
 HSO      ND1    CE1    HD1    .
 HSO      HD1    ND1    .      END
 HSO      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
 HSO      N      CA        single      1.450    0.020
 HSO      HN1    N         single      1.010    0.020
 HSO      HN2    N         single      1.010    0.020
 HSO      CB     CA        single      1.524    0.020
 HSO      CA     C         single      1.510    0.020
 HSO      HA     CA        single      1.099    0.020
 HSO      CG     CB        single      1.510    0.020
 HSO      HB1    CB        single      1.092    0.020
 HSO      HB2    CB        single      1.092    0.020
 HSO      CG     ND1       single      1.340    0.020
 HSO      CD2    CG        double      1.387    0.020
 HSO      ND1    CE1       double      1.350    0.020
 HSO      HD1    ND1       single      1.040    0.020
 HSO      NE2    CD2       single      1.350    0.020
 HSO      HD2    CD2       single      1.083    0.020
 HSO      CE1    NE2       single      1.350    0.020
 HSO      HE1    CE1       single      1.083    0.020
 HSO      HE2    NE2       single      1.040    0.020
 HSO      C      O         double      1.220    0.020
 HSO      H      C         single      1.077    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
 HSO      O      C      H       123.000    3.000
 HSO      O      C      CA      120.500    3.000
 HSO      H      C      CA      120.000    3.000
 HSO      C      CA     HA      108.810    3.000
 HSO      C      CA     N       109.470    3.000
 HSO      C      CA     CB      109.470    3.000
 HSO      HA     CA     N       109.470    3.000
 HSO      HA     CA     CB      108.340    3.000
 HSO      N      CA     CB      109.470    3.000
 HSO      CA     N      HN2     120.000    3.000
 HSO      CA     N      HN1     120.000    3.000
 HSO      HN2    N      HN1     120.000    3.000
 HSO      CA     CB     HB1     109.470    3.000
 HSO      CA     CB     HB2     109.470    3.000
 HSO      CA     CB     CG      109.470    3.000
 HSO      HB1    CB     HB2     107.900    3.000
 HSO      HB1    CB     CG      109.470    3.000
 HSO      HB2    CB     CG      109.470    3.000
 HSO      CB     CG     CD2     126.000    3.000
 HSO      CB     CG     ND1     126.000    3.000
 HSO      CD2    CG     ND1     108.000    3.000
 HSO      CG     CD2    HD2     126.000    3.000
 HSO      CG     CD2    NE2     108.000    3.000
 HSO      HD2    CD2    NE2     126.000    3.000
 HSO      CD2    NE2    HE2     126.000    3.000
 HSO      CD2    NE2    CE1     108.000    3.000
 HSO      HE2    NE2    CE1     126.000    3.000
 HSO      NE2    CE1    HE1     126.000    3.000
 HSO      NE2    CE1    ND1     108.000    3.000
 HSO      HE1    CE1    ND1     126.000    3.000
 HSO      CE1    ND1    HD1     126.000    3.000
 HSO      CE1    ND1    CG      108.000    3.000
 HSO      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
 HSO      var_1    O      C      CA     CB       119.964   20.000   1
 HSO      var_2    C      CA     N      HN1      -53.770   20.000   1
 HSO      var_3    C      CA     CB     CG       174.992   20.000   3
 HSO      var_4    CA     CB     CG     CD2       85.003   20.000   2
 HSO      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 HSO      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 HSO      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 HSO      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 HSO      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
 HSO      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
 HSO      plan-1    N         0.020
 HSO      plan-1    CA        0.020
 HSO      plan-1    HN1       0.020
 HSO      plan-1    HN2       0.020
 HSO      plan-2    CG        0.020
 HSO      plan-2    CB        0.020
 HSO      plan-2    ND1       0.020
 HSO      plan-2    CD2       0.020
 HSO      plan-2    CE1       0.020
 HSO      plan-2    NE2       0.020
 HSO      plan-2    HD1       0.020
 HSO      plan-2    HD2       0.020
 HSO      plan-2    HE1       0.020
 HSO      plan-2    HE2       0.020
 HSO      plan-3    C         0.020
 HSO      plan-3    CA        0.020
 HSO      plan-3    O         0.020
 HSO      plan-3    H         0.020
# ------------------------------------------------------
