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
OHI      OHI '3-(2-OXO-2H-IMIDAZOL-4-YL)-L-ALANINE' peptide            18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OHI
#
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
 OHI           N      N    NH2       0.000      0.000    0.000    0.000
 OHI           HN1    H    H         0.000      0.677    0.290   -0.696
 OHI           HN2    H    H         0.000      0.294   -0.109    0.963
 OHI           CA     C    CH1       0.000     -1.394   -0.259   -0.384
 OHI           HA     H    H         0.000     -1.623   -1.323   -0.231
 OHI           CB     C    CH2       0.000     -2.327    0.592    0.480
 OHI           HB1    H    H         0.000     -3.355    0.468    0.134
 OHI           HB2    H    H         0.000     -2.041    1.643    0.396
 OHI           CG     C    CR5       0.000     -2.221    0.154    1.918
 OHI           ND1    N    NRD5      0.000     -1.467   -0.794    2.394
 OHI           CD2    C    CR15      0.000     -2.958    0.719    3.083
 OHI           HD2    H    H         0.000     -3.678    1.527    3.069
 OHI           NE2    N    NRD5      0.000     -2.559    0.043    4.122
 OHI           CE1    C    CR5       0.000     -1.660   -0.873    3.722
 OHI           O12    O    O         0.000     -1.105   -1.663    4.454
 OHI           C      C    C         0.000     -1.590    0.093   -1.835
 OHI           O      O    OC       -0.500     -0.784    0.862   -2.405
 OHI           OXT    O    OC       -0.500     -2.558   -0.381   -2.469
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
 OHI      N      n/a    CA     START
 OHI      HN1    N      .      .
 OHI      HN2    N      .      .
 OHI      CA     N      C      .
 OHI      HA     CA     .      .
 OHI      CB     CA     CG     .
 OHI      HB1    CB     .      .
 OHI      HB2    CB     .      .
 OHI      CG     CB     CD2    .
 OHI      ND1    CG     .      .
 OHI      CD2    CG     NE2    .
 OHI      HD2    CD2    .      .
 OHI      NE2    CD2    CE1    .
 OHI      CE1    NE2    O12    .
 OHI      O12    CE1    .      .
 OHI      C      CA     .      END
 OHI      O      C      .      .
 OHI      OXT    C      .      .
 OHI      CE1    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
 OHI      CE1    ND1       single      1.350    0.020
 OHI      CE1    NE2       single      1.350    0.020
 OHI      O12    CE1       double      1.285    0.020
 OHI      ND1    CG        double      1.350    0.020
 OHI      NE2    CD2       double      1.350    0.020
 OHI      CD2    CG        single      1.387    0.020
 OHI      HD2    CD2       single      1.083    0.020
 OHI      CG     CB        single      1.510    0.020
 OHI      CB     CA        single      1.524    0.020
 OHI      HB1    CB        single      1.092    0.020
 OHI      HB2    CB        single      1.092    0.020
 OHI      CA     N         single      1.450    0.020
 OHI      C      CA        single      1.500    0.020
 OHI      HA     CA        single      1.099    0.020
 OHI      O      C         deloc       1.250    0.020
 OHI      OXT    C         deloc       1.250    0.020
 OHI      HN1    N         single      1.010    0.020
 OHI      HN2    N         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
 OHI      HN1    N      HN2     120.000    3.000
 OHI      HN1    N      CA      120.000    3.000
 OHI      HN2    N      CA      120.000    3.000
 OHI      N      CA     HA      109.470    3.000
 OHI      N      CA     CB      109.470    3.000
 OHI      N      CA     C       109.470    3.000
 OHI      HA     CA     CB      108.340    3.000
 OHI      HA     CA     C       108.810    3.000
 OHI      CB     CA     C       109.470    3.000
 OHI      CA     CB     HB1     109.470    3.000
 OHI      CA     CB     HB2     109.470    3.000
 OHI      CA     CB     CG      109.470    3.000
 OHI      HB1    CB     HB2     107.900    3.000
 OHI      HB1    CB     CG      109.470    3.000
 OHI      HB2    CB     CG      109.470    3.000
 OHI      CB     CG     ND1     126.000    3.000
 OHI      CB     CG     CD2     126.000    3.000
 OHI      ND1    CG     CD2     108.000    3.000
 OHI      CG     ND1    CE1     108.000    3.000
 OHI      CG     CD2    HD2     126.000    3.000
 OHI      CG     CD2    NE2     108.000    3.000
 OHI      HD2    CD2    NE2     126.000    3.000
 OHI      CD2    NE2    CE1     108.000    3.000
 OHI      NE2    CE1    O12     108.000    3.000
 OHI      NE2    CE1    ND1     108.000    3.000
 OHI      O12    CE1    ND1     108.000    3.000
 OHI      CA     C      O       118.500    3.000
 OHI      CA     C      OXT     118.500    3.000
 OHI      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
 OHI      var_1    HN2    N      CA     C        175.000   20.000   1
 OHI      var_2    N      CA     CB     CG       -65.004   20.000   3
 OHI      var_3    CA     CB     CG     CD2      179.978   20.000   2
 OHI      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 OHI      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 OHI      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 OHI      CONST_4  CD2    NE2    CE1    O12      180.000    0.000   0
 OHI      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
 OHI      chir_01  CA     CB     N      C         positiv
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
 OHI      plan-1    CE1       0.020
 OHI      plan-1    ND1       0.020
 OHI      plan-1    NE2       0.020
 OHI      plan-1    O12       0.020
 OHI      plan-1    CD2       0.020
 OHI      plan-1    CG        0.020
 OHI      plan-1    HD2       0.020
 OHI      plan-1    CB        0.020
 OHI      plan-2    N         0.020
 OHI      plan-2    CA        0.020
 OHI      plan-2    HN1       0.020
 OHI      plan-2    HN2       0.020
 OHI      plan-3    C         0.020
 OHI      plan-3    CA        0.020
 OHI      plan-3    O         0.020
 OHI      plan-3    OXT       0.020
# ------------------------------------------------------
