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
SPY      SPY 'pyridine-4-sulfonic acid            ' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPY
#
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
 SPY           O2     O    OS        0.000      0.000    0.000    0.000
 SPY           S      S    ST        0.000     -0.955   -0.949    0.457
 SPY           O2S    O    OS        0.000     -0.994   -2.294    0.000
 SPY           O1S    O    OH1       0.000     -0.807   -1.013    1.969
 SPY           HO1S   H    H         0.000      0.001   -1.363    2.329
 SPY           C4     C    CR6       0.000     -2.540   -0.261    0.115
 SPY           C3     C    CR16      0.000     -2.706    1.109   -0.023
 SPY           H3     H    H         0.000     -1.859    1.776    0.079
 SPY           C2     C    CR16      0.000     -3.965    1.612   -0.290
 SPY           H2     H    H         0.000     -4.102    2.680   -0.399
 SPY           C5     C    CR16      0.000     -3.654   -1.077   -0.023
 SPY           H5     H    H         0.000     -3.562   -2.151    0.079
 SPY           C6     C    CR16      0.000     -4.882   -0.502   -0.290
 SPY           H6     H    H         0.000     -5.756   -1.132   -0.399
 SPY           N1     N    NRD6      0.000     -5.001    0.805   -0.415
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
 SPY      O2     n/a    S      START
 SPY      S      O2     C4     .
 SPY      O2S    S      .      .
 SPY      O1S    S      HO1S   .
 SPY      HO1S   O1S    .      .
 SPY      C4     S      C5     .
 SPY      C3     C4     C2     .
 SPY      H3     C3     .      .
 SPY      C2     C3     H2     .
 SPY      H2     C2     .      .
 SPY      C5     C4     C6     .
 SPY      H5     C5     .      .
 SPY      C6     C5     N1     .
 SPY      H6     C6     .      .
 SPY      N1     C6     .      END
 SPY      N1     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
 SPY      O2S    S         double      1.436    0.020
 SPY      S      O2        double      1.436    0.020
 SPY      O1S    S         single      1.635    0.020
 SPY      N1     C2        double      1.337    0.020
 SPY      N1     C6        single      1.337    0.020
 SPY      C2     C3        single      1.390    0.020
 SPY      H2     C2        single      1.083    0.020
 SPY      C3     C4        double      1.390    0.020
 SPY      H3     C3        single      1.083    0.020
 SPY      C4     S         single      1.595    0.020
 SPY      C5     C4        single      1.390    0.020
 SPY      H5     C5        single      1.083    0.020
 SPY      C6     C5        double      1.390    0.020
 SPY      H6     C6        single      1.083    0.020
 SPY      HO1S   O1S       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
 SPY      O2     S      O2S     109.500    3.000
 SPY      O2     S      O1S     109.500    3.000
 SPY      O2     S      C4      109.500    3.000
 SPY      O2S    S      O1S     109.500    3.000
 SPY      O2S    S      C4      109.500    3.000
 SPY      O1S    S      C4      109.500    3.000
 SPY      S      O1S    HO1S    120.000    3.000
 SPY      S      C4     C3      120.000    3.000
 SPY      S      C4     C5      120.000    3.000
 SPY      C3     C4     C5      120.000    3.000
 SPY      C4     C3     H3      120.000    3.000
 SPY      C4     C3     C2      120.000    3.000
 SPY      H3     C3     C2      120.000    3.000
 SPY      C3     C2     H2      120.000    3.000
 SPY      C3     C2     N1      120.000    3.000
 SPY      H2     C2     N1      120.000    3.000
 SPY      C4     C5     H5      120.000    3.000
 SPY      C4     C5     C6      120.000    3.000
 SPY      H5     C5     C6      120.000    3.000
 SPY      C5     C6     H6      120.000    3.000
 SPY      C5     C6     N1      120.000    3.000
 SPY      H6     C6     N1      120.000    3.000
 SPY      C6     N1     C2      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
 SPY      var_1    O2     S      O1S    HO1S     -66.484   20.000   1
 SPY      var_2    O2     S      C4     C5       156.481   20.000   1
 SPY      CONST_1  S      C4     C3     C2       180.000    0.000   0
 SPY      CONST_2  C4     C3     C2     N1         0.000    0.000   0
 SPY      CONST_3  S      C4     C5     C6       180.000    0.000   0
 SPY      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 SPY      CONST_5  C5     C6     N1     C2         0.000    0.000   0
 SPY      CONST_6  C6     N1     C2     C3         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
 SPY      chir_01  S      C4     O2S    O2        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
 SPY      plan-1    N1        0.020
 SPY      plan-1    C2        0.020
 SPY      plan-1    C6        0.020
 SPY      plan-1    C3        0.020
 SPY      plan-1    C4        0.020
 SPY      plan-1    C5        0.020
 SPY      plan-1    H2        0.020
 SPY      plan-1    H3        0.020
 SPY      plan-1    S         0.020
 SPY      plan-1    H5        0.020
 SPY      plan-1    H6        0.020
# ------------------------------------------------------
