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
PVS      PVS '(ethenylsulfonyl)benzene            ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVS
#
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
 PVS           O2     O    OS        0.000      0.000    0.000    0.000
 PVS           S      S    ST        0.000     -0.991    0.754    0.687
 PVS           O1     O    OS        0.000     -1.051    2.174    0.651
 PVS           C7     C    C1        0.000     -0.868    0.305    2.387
 PVS           H7     H    H         0.000     -1.541    0.736    3.108
 PVS           C8     C    C2        0.000      0.044   -0.554    2.772
 PVS           H8A    H    H         0.000      0.715   -0.982    2.050
 PVS           H8     H    H         0.000      0.117   -0.826    3.810
 PVS           C1     C    CR6       0.000     -2.549    0.174    0.107
 PVS           C6     C    CR16      0.000     -3.664    0.988    0.189
 PVS           H6     H    H         0.000     -3.579    1.980    0.615
 PVS           C5     C    CR16      0.000     -4.887    0.535   -0.270
 PVS           H5     H    H         0.000     -5.758    1.175   -0.212
 PVS           C4     C    CR16      0.000     -4.996   -0.735   -0.805
 PVS           H4     H    H         0.000     -5.954   -1.092   -1.162
 PVS           C3     C    CR16      0.000     -3.883   -1.550   -0.884
 PVS           H3     H    H         0.000     -3.969   -2.545   -1.303
 PVS           C2     C    CR16      0.000     -2.660   -1.096   -0.429
 PVS           H2     H    H         0.000     -1.787   -1.735   -0.491
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
 PVS      O2     n/a    S      START
 PVS      S      O2     C1     .
 PVS      O1     S      .      .
 PVS      C7     S      C8     .
 PVS      H7     C7     .      .
 PVS      C8     C7     H8     .
 PVS      H8A    C8     .      .
 PVS      H8     C8     .      .
 PVS      C1     S      C6     .
 PVS      C6     C1     C5     .
 PVS      H6     C6     .      .
 PVS      C5     C6     C4     .
 PVS      H5     C5     .      .
 PVS      C4     C5     C3     .
 PVS      H4     C4     .      .
 PVS      C3     C4     C2     .
 PVS      H3     C3     .      .
 PVS      C2     C3     H2     .
 PVS      H2     C2     .      END
 PVS      C1     C2     .    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
 PVS      C1     S         single      1.595    0.020
 PVS      C7     S         single      1.565    0.020
 PVS      O1     S         double      1.436    0.020
 PVS      S      O2        double      1.436    0.020
 PVS      C6     C1        single      1.390    0.020
 PVS      C1     C2        double      1.390    0.020
 PVS      C2     C3        single      1.390    0.020
 PVS      H2     C2        single      1.083    0.020
 PVS      C3     C4        double      1.390    0.020
 PVS      H3     C3        single      1.083    0.020
 PVS      C4     C5        single      1.390    0.020
 PVS      H4     C4        single      1.083    0.020
 PVS      H5     C5        single      1.083    0.020
 PVS      C5     C6        double      1.390    0.020
 PVS      H6     C6        single      1.083    0.020
 PVS      H7     C7        single      1.077    0.020
 PVS      C8     C7        double      1.320    0.020
 PVS      H8     C8        single      1.077    0.020
 PVS      H8A    C8        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
 PVS      O2     S      O1      109.500    3.000
 PVS      O2     S      C7      109.500    3.000
 PVS      O2     S      C1      109.500    3.000
 PVS      O1     S      C7      109.500    3.000
 PVS      O1     S      C1      109.500    3.000
 PVS      C7     S      C1      109.500    3.000
 PVS      S      C7     H7      120.000    3.000
 PVS      S      C7     C8      120.000    3.000
 PVS      H7     C7     C8      120.000    3.000
 PVS      C7     C8     H8A     120.000    3.000
 PVS      C7     C8     H8      120.000    3.000
 PVS      H8A    C8     H8      120.000    3.000
 PVS      S      C1     C6      120.000    3.000
 PVS      S      C1     C2      120.000    3.000
 PVS      C6     C1     C2      120.000    3.000
 PVS      C1     C6     H6      120.000    3.000
 PVS      C1     C6     C5      120.000    3.000
 PVS      H6     C6     C5      120.000    3.000
 PVS      C6     C5     H5      120.000    3.000
 PVS      C6     C5     C4      120.000    3.000
 PVS      H5     C5     C4      120.000    3.000
 PVS      C5     C4     H4      120.000    3.000
 PVS      C5     C4     C3      120.000    3.000
 PVS      H4     C4     C3      120.000    3.000
 PVS      C4     C3     H3      120.000    3.000
 PVS      C4     C3     C2      120.000    3.000
 PVS      H3     C3     C2      120.000    3.000
 PVS      C3     C2     H2      120.000    3.000
 PVS      C3     C2     C1      120.000    3.000
 PVS      H2     C2     C1      120.000    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
 PVS      var_1    O2     S      C7     C8         1.409   20.000   1
 PVS      CONST_1  S      C7     C8     H8       179.993    0.000   0
 PVS      var_2    O2     S      C1     C6      -156.419   20.000   1
 PVS      CONST_2  S      C1     C2     C3       180.000    0.000   0
 PVS      CONST_3  S      C1     C6     C5       180.000    0.000   0
 PVS      CONST_4  C1     C6     C5     C4         0.000    0.000   0
 PVS      CONST_5  C6     C5     C4     C3         0.000    0.000   0
 PVS      CONST_6  C5     C4     C3     C2         0.000    0.000   0
 PVS      CONST_7  C4     C3     C2     C1         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
 PVS      chir_01  S      O1     O2     C7        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
 PVS      plan-1    C7        0.020
 PVS      plan-1    S         0.020
 PVS      plan-1    C8        0.020
 PVS      plan-1    H7        0.020
 PVS      plan-1    H8        0.020
 PVS      plan-1    H8A       0.020
 PVS      plan-2    C1        0.020
 PVS      plan-2    S         0.020
 PVS      plan-2    C2        0.020
 PVS      plan-2    C6        0.020
 PVS      plan-2    C3        0.020
 PVS      plan-2    C4        0.020
 PVS      plan-2    C5        0.020
 PVS      plan-2    H2        0.020
 PVS      plan-2    H3        0.020
 PVS      plan-2    H4        0.020
 PVS      plan-2    H5        0.020
 PVS      plan-2    H6        0.020
# ------------------------------------------------------
