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
PYS      PYS '2-PYRIDINETHIOL                     ' non-polymer        12   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYS
#
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
 PYS           S2     S    SH1       0.000      0.000    0.000    0.000
 PYS           HS2    H    H         0.000      0.408    1.255    0.193
 PYS           C2     C    CR6       0.000     -1.605   -0.005   -0.727
 PYS           C3     C    CR16      0.000     -1.734    0.000   -2.112
 PYS           H3     H    H         0.000     -0.855    0.006   -2.745
 PYS           C4     C    CR16      0.000     -2.999   -0.004   -2.669
 PYS           H4     H    H         0.000     -3.130   -0.002   -3.744
 PYS           C5     C    CR16      0.000     -4.097   -0.011   -1.821
 PYS           H5     H    H         0.000     -5.101   -0.012   -2.226
 PYS           C6     C    CR16      0.000     -3.896   -0.015   -0.455
 PYS           H6     H    H         0.000     -4.750   -0.016    0.211
 PYS           N1     N    NRD6      0.000     -2.677   -0.017    0.049
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
 PYS      S2     n/a    C2     START
 PYS      HS2    S2     .      .
 PYS      C2     S2     C3     .
 PYS      C3     C2     C4     .
 PYS      H3     C3     .      .
 PYS      C4     C3     C5     .
 PYS      H4     C4     .      .
 PYS      C5     C4     C6     .
 PYS      H5     C5     .      .
 PYS      C6     C5     N1     .
 PYS      H6     C6     .      .
 PYS      N1     C6     .      END
 PYS      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
 PYS      N1     C2        double      1.350    0.020
 PYS      N1     C6        single      1.337    0.020
 PYS      C3     C2        single      1.390    0.020
 PYS      C2     S2        single      1.720    0.020
 PYS      C4     C3        double      1.390    0.020
 PYS      H3     C3        single      1.083    0.020
 PYS      C5     C4        single      1.390    0.020
 PYS      H4     C4        single      1.083    0.020
 PYS      C6     C5        double      1.390    0.020
 PYS      H5     C5        single      1.083    0.020
 PYS      H6     C6        single      1.083    0.020
 PYS      HS2    S2        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
 PYS      HS2    S2     C2      109.500    3.000
 PYS      S2     C2     C3      120.000    3.000
 PYS      S2     C2     N1      120.000    3.000
 PYS      C3     C2     N1      120.000    3.000
 PYS      C2     C3     H3      120.000    3.000
 PYS      C2     C3     C4      120.000    3.000
 PYS      H3     C3     C4      120.000    3.000
 PYS      C3     C4     H4      120.000    3.000
 PYS      C3     C4     C5      120.000    3.000
 PYS      H4     C4     C5      120.000    3.000
 PYS      C4     C5     H5      120.000    3.000
 PYS      C4     C5     C6      120.000    3.000
 PYS      H5     C5     C6      120.000    3.000
 PYS      C5     C6     H6      120.000    3.000
 PYS      C5     C6     N1      120.000    3.000
 PYS      H6     C6     N1      120.000    3.000
 PYS      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
 PYS      var_1    HS2    S2     C2     C3        90.049   20.000   1
 PYS      CONST_1  S2     C2     C3     C4       180.000    0.000   0
 PYS      CONST_2  C2     C3     C4     C5         0.000    0.000   0
 PYS      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 PYS      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 PYS      CONST_5  C5     C6     N1     C2         0.000    0.000   0
 PYS      CONST_6  C6     N1     C2     S2       180.000    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
 PYS      plan-1    N1        0.020
 PYS      plan-1    C2        0.020
 PYS      plan-1    C6        0.020
 PYS      plan-1    C3        0.020
 PYS      plan-1    C4        0.020
 PYS      plan-1    C5        0.020
 PYS      plan-1    S2        0.020
 PYS      plan-1    H3        0.020
 PYS      plan-1    H4        0.020
 PYS      plan-1    H5        0.020
 PYS      plan-1    H6        0.020
# ------------------------------------------------------
