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
BEW      BEW '1-hydroxy-2-sulfanylpyridinium      ' non-polymer        14   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BEW
#
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
 BEW           S7     S    SH1       0.000      0.000    0.000    0.000
 BEW           HS7    H    H         0.000      0.456    0.006   -1.253
 BEW           C1     C    CR6       0.000     -1.759   -0.108   -0.001
 BEW           C6     C    CR16      0.000     -2.373   -1.354    0.020
 BEW           H6     H    H         0.000     -1.778   -2.259    0.036
 BEW           C5     C    CR16      0.000     -3.755   -1.425    0.020
 BEW           H5     H    H         0.000     -4.261   -2.382    0.036
 BEW           N2     N    NR6       1.000     -2.484    1.002   -0.021
 BEW           O8     O    OH1       0.000     -1.828    2.256   -0.042
 BEW           HO8    H    H         0.000     -1.608    2.693    0.788
 BEW           C3     C    CR16      0.000     -3.803    0.965   -0.021
 BEW           H3     H    H         0.000     -4.364    1.891   -0.038
 BEW           C4     C    CR16      0.000     -4.478   -0.241   -0.001
 BEW           H4     H    H         0.000     -5.561   -0.261   -0.002
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
 BEW      S7     n/a    C1     START
 BEW      HS7    S7     .      .
 BEW      C1     S7     N2     .
 BEW      C6     C1     C5     .
 BEW      H6     C6     .      .
 BEW      C5     C6     H5     .
 BEW      H5     C5     .      .
 BEW      N2     C1     C3     .
 BEW      O8     N2     HO8    .
 BEW      HO8    O8     .      .
 BEW      C3     N2     C4     .
 BEW      H3     C3     .      .
 BEW      C4     C3     H4     .
 BEW      H4     C4     .      END
 BEW      C4     C5     .    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
 BEW      C4     C5        double      1.390    0.020
 BEW      C4     C3        single      1.390    0.020
 BEW      C5     C6        single      1.390    0.020
 BEW      C6     C1        double      1.390    0.020
 BEW      O8     N2        single      1.434    0.020
 BEW      C3     N2        double      1.337    0.020
 BEW      N2     C1        single      1.410    0.020
 BEW      C1     S7        single      1.720    0.020
 BEW      H4     C4        single      1.083    0.020
 BEW      H5     C5        single      1.083    0.020
 BEW      H6     C6        single      1.083    0.020
 BEW      HO8    O8        single      0.967    0.020
 BEW      H3     C3        single      1.083    0.020
 BEW      HS7    S7        single      1.330    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
 BEW      HS7    S7     C1      109.500    3.000
 BEW      S7     C1     C6      120.000    3.000
 BEW      S7     C1     N2      120.000    3.000
 BEW      C6     C1     N2      120.000    3.000
 BEW      C1     C6     H6      120.000    3.000
 BEW      C1     C6     C5      120.000    3.000
 BEW      H6     C6     C5      120.000    3.000
 BEW      C6     C5     H5      120.000    3.000
 BEW      C6     C5     C4      120.000    3.000
 BEW      H5     C5     C4      120.000    3.000
 BEW      C1     N2     O8      120.000    3.000
 BEW      C1     N2     C3      120.000    3.000
 BEW      O8     N2     C3      120.000    3.000
 BEW      N2     O8     HO8     120.000    3.000
 BEW      N2     C3     H3      120.000    3.000
 BEW      N2     C3     C4      120.000    3.000
 BEW      H3     C3     C4      120.000    3.000
 BEW      C3     C4     H4      120.000    3.000
 BEW      C3     C4     C5      120.000    3.000
 BEW      H4     C4     C5      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
 BEW      var_1    HS7    S7     C1     N2       -90.025   20.000   1
 BEW      CONST_1  S7     C1     C6     C5       180.000    0.000   0
 BEW      CONST_2  C1     C6     C5     C4         0.000    0.000   0
 BEW      CONST_3  S7     C1     N2     C3       180.000    0.000   0
 BEW      var_2    C1     N2     O8     HO8      -89.960   20.000   1
 BEW      CONST_4  C1     N2     C3     C4         0.000    0.000   0
 BEW      CONST_5  N2     C3     C4     C5         0.000    0.000   0
 BEW      CONST_6  C3     C4     C5     C6         0.000    0.000   0
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
 BEW      plan-1    C4        0.020
 BEW      plan-1    C5        0.020
 BEW      plan-1    C3        0.020
 BEW      plan-1    H4        0.020
 BEW      plan-1    C6        0.020
 BEW      plan-1    N2        0.020
 BEW      plan-1    C1        0.020
 BEW      plan-1    H5        0.020
 BEW      plan-1    H6        0.020
 BEW      plan-1    O8        0.020
 BEW      plan-1    H3        0.020
 BEW      plan-1    S7        0.020
# ------------------------------------------------------
