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
OSE      OSE 'O-SULFO-L-SERINE                    ' peptide            17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSE
#
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
 OSE           N      N    NH2       0.000      0.000    0.000    0.000
 OSE           HN1    H    H         0.000      0.703   -0.157   -0.706
 OSE           HN2    H    H         0.000     -0.186    0.934    0.333
 OSE           CA     C    CH1       0.000     -0.743   -1.115    0.535
 OSE           HA     H    H         0.000     -0.475   -1.251    1.592
 OSE           CB     C    CH2       0.000     -2.245   -0.892    0.427
 OSE           HB2    H    H         0.000     -2.517   -0.734   -0.619
 OSE           HB3    H    H         0.000     -2.527   -0.014    1.011
 OSE           OG     O    O2        0.000     -2.924   -2.036    0.929
 OSE           S      S    ST        0.000     -4.558   -2.071    0.934
 OSE           O1S    O    OS        0.000     -5.016   -0.964    1.752
 OSE           O2S    O    OS        0.000     -5.030   -2.214   -0.430
 OSE           O3S    O    OH1       0.000     -4.908   -3.450    1.733
 OSE           H3S    H    H         0.000     -4.507   -4.284    1.455
 OSE           C      C    C         0.000     -0.331   -2.346   -0.244
 OSE           O      O    OC       -0.500     -0.056   -2.369   -1.464
 OSE           OXT    O    OC       -0.500     -0.337   -3.374    0.470
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
 OSE      N      n/a    CA     START
 OSE      HN1    N      .      .
 OSE      HN2    N      .      .
 OSE      CA     N      C      .
 OSE      HA     CA     .      .
 OSE      CB     CA     OG     .
 OSE      HB2    CB     .      .
 OSE      HB3    CB     .      .
 OSE      OG     CB     S      .
 OSE      S      OG     O3S    .
 OSE      O1S    S      .      .
 OSE      O2S    S      .      .
 OSE      O3S    S      H3S    .
 OSE      H3S    O3S    .      .
 OSE      C      CA     .      END
 OSE      O      C      .      .
 OSE      OXT    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
 OSE      CA     N         single      1.450    0.020
 OSE      CB     CA        single      1.524    0.020
 OSE      C      CA        single      1.500    0.020
 OSE      HA     CA        single      1.099    0.020
 OSE      OG     CB        single      1.426    0.020
 OSE      HB2    CB        single      1.092    0.020
 OSE      HB3    CB        single      1.092    0.020
 OSE      S      OG        single      1.535    0.020
 OSE      O      C         deloc       1.250    0.020
 OSE      OXT    C         deloc       1.250    0.020
 OSE      O1S    S         double      1.436    0.020
 OSE      O2S    S         double      1.436    0.020
 OSE      O3S    S         single      1.635    0.020
 OSE      H3S    O3S       single      0.967    0.020
 OSE      HN1    N         single      1.010    0.020
 OSE      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
 OSE      HN1    N      HN2     120.000    3.000
 OSE      HN1    N      CA      120.000    3.000
 OSE      HN2    N      CA      120.000    3.000
 OSE      N      CA     HA      109.470    3.000
 OSE      N      CA     CB      109.470    3.000
 OSE      N      CA     C       109.470    3.000
 OSE      HA     CA     CB      108.340    3.000
 OSE      HA     CA     C       108.810    3.000
 OSE      CB     CA     C       109.470    3.000
 OSE      CA     CB     HB2     109.470    3.000
 OSE      CA     CB     HB3     109.470    3.000
 OSE      CA     CB     OG      109.470    3.000
 OSE      HB2    CB     HB3     107.900    3.000
 OSE      HB2    CB     OG      109.470    3.000
 OSE      HB3    CB     OG      109.470    3.000
 OSE      CB     OG     S       120.000    3.000
 OSE      OG     S      O1S     109.500    3.000
 OSE      OG     S      O2S     109.500    3.000
 OSE      OG     S      O3S     109.500    3.000
 OSE      O1S    S      O2S     109.500    3.000
 OSE      O1S    S      O3S     109.500    3.000
 OSE      O2S    S      O3S     109.500    3.000
 OSE      S      O3S    H3S     120.000    3.000
 OSE      CA     C      O       118.500    3.000
 OSE      CA     C      OXT     118.500    3.000
 OSE      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
 OSE      var_1    HN2    N      CA     C        175.000   20.000   1
 OSE      var_2    N      CA     CB     OG       178.189   20.000   3
 OSE      var_3    CA     CB     OG     S       -179.980   20.000   1
 OSE      var_4    CB     OG     S      O3S     -173.648   20.000   1
 OSE      var_5    OG     S      O3S    H3S      -52.352   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
 OSE      chir_01  CA     N      CB     C         negativ
 OSE      chir_02  S      OG     O1S    O2S       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
 OSE      plan-1    N         0.020
 OSE      plan-1    CA        0.020
 OSE      plan-1    HN1       0.020
 OSE      plan-1    HN2       0.020
 OSE      plan-2    C         0.020
 OSE      plan-2    CA        0.020
 OSE      plan-2    O         0.020
 OSE      plan-2    OXT       0.020
# ------------------------------------------------------
