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
OHS      OHS 'O-(CARBOXYSULFANYL)-4-OXO-L-HOMOSERI' peptide            19  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OHS
#
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
 OHS           N      N    NH2       0.000      0.000    0.000    0.000
 OHS           HN1    H    H         0.000      0.510   -0.285    0.827
 OHS           HN2    H    H         0.000      0.075    0.954   -0.329
 OHS           CA     C    CH1       0.000     -0.841   -0.961   -0.714
 OHS           HA1    H    H         0.000     -0.518   -1.012   -1.763
 OHS           CB     C    CH2       0.000     -2.306   -0.532   -0.661
 OHS           HB2    H    H         0.000     -2.391    0.460   -1.110
 OHS           HB3    H    H         0.000     -2.613   -0.483    0.386
 OHS           CG     C    C         0.000     -3.196   -1.500   -1.404
 OHS           OD1    O    O        -0.500     -4.090   -2.176   -0.848
 OHS           OD2    O    O2       -0.500     -2.900   -1.488   -2.620
 OHS           SE     S    S2        0.000     -3.760   -2.502   -3.709
 OHS           CZ     C    C         0.000     -2.939   -2.074   -5.211
 OHS           OZ     O    OH1       0.000     -3.375   -2.683   -6.348
 OHS           HZ     H    H         0.000     -2.868   -2.362   -7.109
 OHS           OW     O    O         0.000     -2.033   -1.251   -5.217
 OHS           C      C    C         0.000     -0.663   -2.325   -0.073
 OHS           OXT    O    OC       -0.500     -0.751   -3.248   -0.913
 OHS           O      O    OC       -0.500     -0.459   -2.534    1.143
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
 OHS      N      n/a    CA     START
 OHS      HN1    N      .      .
 OHS      HN2    N      .      .
 OHS      CA     N      C      .
 OHS      HA1    CA     .      .
 OHS      CB     CA     CG     .
 OHS      HB2    CB     .      .
 OHS      HB3    CB     .      .
 OHS      CG     CB     OD2    .
 OHS      OD1    CG     .      .
 OHS      OD2    CG     SE     .
 OHS      SE     OD2    CZ     .
 OHS      CZ     SE     OW     .
 OHS      OZ     CZ     HZ     .
 OHS      HZ     OZ     .      .
 OHS      OW     CZ     .      .
 OHS      C      CA     .      END
 OHS      OXT    C      .      .
 OHS      O      C      .      .
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
 OHS      OXT    C         deloc       1.250    0.020
 OHS      O      C         deloc       1.250    0.020
 OHS      C      CA        single      1.500    0.020
 OHS      CA     N         single      1.450    0.020
 OHS      CB     CA        single      1.524    0.020
 OHS      HA1    CA        single      1.099    0.020
 OHS      CG     CB        single      1.510    0.020
 OHS      HB2    CB        single      1.092    0.020
 OHS      HB3    CB        single      1.092    0.020
 OHS      OD1    CG        deloc       1.220    0.020
 OHS      OD2    CG        deloc       1.454    0.020
 OHS      SE     OD2       single      1.635    0.020
 OHS      CZ     SE        single      1.665    0.020
 OHS      OW     CZ        double      1.220    0.020
 OHS      OZ     CZ        single      1.330    0.020
 OHS      HZ     OZ        single      0.967    0.020
 OHS      HN1    N         single      1.010    0.020
 OHS      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
 OHS      HN1    N      HN2     120.000    3.000
 OHS      HN1    N      CA      120.000    3.000
 OHS      HN2    N      CA      120.000    3.000
 OHS      N      CA     HA1     109.470    3.000
 OHS      N      CA     CB      109.470    3.000
 OHS      N      CA     C       109.470    3.000
 OHS      HA1    CA     CB      108.340    3.000
 OHS      HA1    CA     C       108.810    3.000
 OHS      CB     CA     C       109.470    3.000
 OHS      CA     CB     HB2     109.470    3.000
 OHS      CA     CB     HB3     109.470    3.000
 OHS      CA     CB     CG      109.470    3.000
 OHS      HB2    CB     HB3     107.900    3.000
 OHS      HB2    CB     CG      109.470    3.000
 OHS      HB3    CB     CG      109.470    3.000
 OHS      CB     CG     OD1     120.500    3.000
 OHS      CB     CG     OD2     120.000    3.000
 OHS      OD1    CG     OD2     119.000    3.000
 OHS      CG     OD2    SE      120.000    3.000
 OHS      OD2    SE     CZ       99.436    3.000
 OHS      SE     CZ     OZ      120.000    3.000
 OHS      SE     CZ     OW      120.000    3.000
 OHS      OZ     CZ     OW      119.000    3.000
 OHS      CZ     OZ     HZ      109.470    3.000
 OHS      CA     C      OXT     118.500    3.000
 OHS      CA     C      O       118.500    3.000
 OHS      OXT    C      O       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
 OHS      var_1    HN2    N      CA     C        175.000   20.000   1
 OHS      var_2    N      CA     CB     CG       179.398   20.000   3
 OHS      var_3    CA     CB     CG     OD2      -64.327   20.000   3
 OHS      var_4    CB     CG     OD2    SE      -179.999   20.000   1
 OHS      var_5    CG     OD2    SE     CZ      -179.958   20.000   1
 OHS      var_6    OD2    SE     CZ     OW         0.013   20.000   1
 OHS      var_7    SE     CZ     OZ     HZ       178.922   20.000   1
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
 OHS      chir_01  CA     C      N      CB        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
 OHS      plan-1    C         0.020
 OHS      plan-1    OXT       0.020
 OHS      plan-1    O         0.020
 OHS      plan-1    CA        0.020
 OHS      plan-2    N         0.020
 OHS      plan-2    CA        0.020
 OHS      plan-2    HN1       0.020
 OHS      plan-2    HN2       0.020
 OHS      plan-3    CG        0.020
 OHS      plan-3    CB        0.020
 OHS      plan-3    OD1       0.020
 OHS      plan-3    OD2       0.020
 OHS      plan-4    CZ        0.020
 OHS      plan-4    SE        0.020
 OHS      plan-4    OW        0.020
 OHS      plan-4    OZ        0.020
# ------------------------------------------------------
