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
SPV      SPV 'SULFOPYRUVATE                       ' non-polymer        13  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPV
#
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
 SPV           O3S    O    OS        0.000      0.000    0.000    0.000
 SPV           S      S    ST        0.000     -0.789   -0.970    0.674
 SPV           O1S    O    OS        0.000     -1.345   -2.091    0.000
 SPV           O2S    O    OH1       0.000      0.207   -1.611    1.629
 SPV           H2SO   H    H         0.000      0.944   -2.085    1.260
 SPV           C3     C    CH2       0.000     -1.993   -0.196    1.788
 SPV           H31    H    H         0.000     -1.485    0.537    2.418
 SPV           H32    H    H         0.000     -2.450   -0.962    2.418
 SPV           C2     C    C         0.000     -3.059    0.490    0.977
 SPV           O2     O    O         0.000     -3.013    0.460   -0.231
 SPV           C1     C    C         0.000     -4.173    1.207    1.661
 SPV           O1     O    OC       -0.500     -4.220    1.237    2.911
 SPV           "O2'"  O    OC       -0.500     -5.060    1.777    0.987
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
 SPV      O3S    n/a    S      START
 SPV      S      O3S    C3     .
 SPV      O1S    S      .      .
 SPV      O2S    S      H2SO   .
 SPV      H2SO   O2S    .      .
 SPV      C3     S      C2     .
 SPV      H31    C3     .      .
 SPV      H32    C3     .      .
 SPV      C2     C3     C1     .
 SPV      O2     C2     .      .
 SPV      C1     C2     "O2'"  .
 SPV      O1     C1     .      .
 SPV      "O2'"  C1     .      END
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
 SPV      O1     C1        deloc       1.250    0.020
 SPV      "O2'"  C1        deloc       1.250    0.020
 SPV      C1     C2        single      1.460    0.020
 SPV      C2     C3        single      1.510    0.020
 SPV      O2     C2        double      1.220    0.020
 SPV      C3     S         single      1.662    0.020
 SPV      H31    C3        single      1.092    0.020
 SPV      H32    C3        single      1.092    0.020
 SPV      O1S    S         double      1.436    0.020
 SPV      O2S    S         single      1.635    0.020
 SPV      S      O3S       double      1.436    0.020
 SPV      H2SO   O2S       single      0.967    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
 SPV      O3S    S      O1S     109.500    3.000
 SPV      O3S    S      O2S     109.500    3.000
 SPV      O3S    S      C3      109.500    3.000
 SPV      O1S    S      O2S     109.500    3.000
 SPV      O1S    S      C3      109.500    3.000
 SPV      O2S    S      C3      109.500    3.000
 SPV      S      O2S    H2SO    120.000    3.000
 SPV      S      C3     H31     109.500    3.000
 SPV      S      C3     H32     109.500    3.000
 SPV      S      C3     C2      109.500    3.000
 SPV      H31    C3     H32     107.900    3.000
 SPV      H31    C3     C2      109.470    3.000
 SPV      H32    C3     C2      109.470    3.000
 SPV      C3     C2     O2      120.500    3.000
 SPV      C3     C2     C1      120.000    3.000
 SPV      O2     C2     C1      120.500    3.000
 SPV      C2     C1     O1      120.000    3.000
 SPV      C2     C1     "O2'"   120.000    3.000
 SPV      O1     C1     "O2'"   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
 SPV      var_1    O3S    S      O2S    H2SO     -63.804   20.000   1
 SPV      var_2    O3S    S      C3     C2        70.257   20.000   1
 SPV      var_3    S      C3     C2     C1       180.000   20.000   3
 SPV      var_4    C3     C2     C1     "O2'"    180.000   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
 SPV      chir_01  S      C3     O1S    O2S       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
 SPV      plan-1    C1        0.020
 SPV      plan-1    O1        0.020
 SPV      plan-1    "O2'"     0.020
 SPV      plan-1    C2        0.020
 SPV      plan-2    C2        0.020
 SPV      plan-2    C1        0.020
 SPV      plan-2    C3        0.020
 SPV      plan-2    O2        0.020
# ------------------------------------------------------
