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
TS6      TS6 'Monothiophosphate                   ' non-polymer         8   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TS6
#
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
 TS6           O1P    O    O         0.000      0.000    0.000    0.000
 TS6           P      P    P         0.000     -1.353    0.000   -0.602
 TS6           O4P    O    OH1       0.000     -2.151    1.315   -0.127
 TS6           HO4P   H    H         0.000     -1.803    2.193   -0.334
 TS6           O3P    O    OH1       0.000     -2.152   -1.314   -0.127
 TS6           HO3P   H    H         0.000     -1.804   -2.192   -0.334
 TS6           S2P    S    SH1       0.000     -1.185    0.000   -2.715
 TS6           HS2P   H    H         0.000     -2.399    0.000   -3.266
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
 TS6      O1P    n/a    P      START
 TS6      P      O1P    S2P    .
 TS6      O4P    P      HO4P   .
 TS6      HO4P   O4P    .      .
 TS6      O3P    P      HO3P   .
 TS6      HO3P   O3P    .      .
 TS6      S2P    P      HS2P   .
 TS6      HS2P   S2P    .      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
 TS6      P      O1P       double      1.480    0.020
 TS6      S2P    P         single      2.075    0.020
 TS6      O3P    P         single      1.610    0.020
 TS6      O4P    P         single      1.610    0.020
 TS6      HS2P   S2P       single      1.330    0.020
 TS6      HO3P   O3P       single      0.967    0.020
 TS6      HO4P   O4P       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
 TS6      O1P    P      O4P     109.500    3.000
 TS6      O1P    P      O3P     109.500    3.000
 TS6      O1P    P      S2P     109.500    3.000
 TS6      O4P    P      O3P     109.500    3.000
 TS6      O4P    P      S2P     109.500    3.000
 TS6      O3P    P      S2P     109.500    3.000
 TS6      P      O4P    HO4P    120.000    3.000
 TS6      P      O3P    HO3P    120.000    3.000
 TS6      P      S2P    HS2P    109.500    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
 TS6      var_1    O1P    P      O4P    HO4P      59.996   20.000   1
 TS6      var_2    O1P    P      O3P    HO3P     -59.996   20.000   1
 TS6      var_3    O1P    P      S2P    HS2P     180.000   20.000   1
# ------------------------------------------------------
