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
TSE      TSE 'THIOPHOSPHONOACETIC ACID            ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSE
#
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
 TSE           S1P    S    S1        0.000      0.000    0.000    0.000
 TSE           P      P    P         0.000     -1.858   -0.464    0.255
 TSE           O2P    O    OH1       0.000     -2.192   -2.040    0.420
 TSE           HOP2   H    H         0.000     -1.699   -2.577    1.058
 TSE           O3P    O    OH1       0.000     -2.587    0.170    1.555
 TSE           HOP3   H    H         0.000     -2.177    0.092    2.429
 TSE           C2P    C    CH2       0.000     -3.005    0.003   -1.053
 TSE           H2P1   H    H         0.000     -3.959   -0.475   -0.823
 TSE           H2P2   H    H         0.000     -2.608   -0.408   -1.984
 TSE           C3P    C    C         0.000     -3.208    1.481   -1.204
 TSE           O4P    O    OC       -0.500     -3.984    1.767   -2.142
 TSE           O5P    O    OC       -0.500     -2.639    2.341   -0.496
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
 TSE      S1P    n/a    P      START
 TSE      P      S1P    C2P    .
 TSE      O2P    P      HOP2   .
 TSE      HOP2   O2P    .      .
 TSE      O3P    P      HOP3   .
 TSE      HOP3   O3P    .      .
 TSE      C2P    P      C3P    .
 TSE      H2P1   C2P    .      .
 TSE      H2P2   C2P    .      .
 TSE      C3P    C2P    O5P    .
 TSE      O4P    C3P    .      .
 TSE      O5P    C3P    .      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
 TSE      O4P    C3P       deloc       1.250    0.020
 TSE      O5P    C3P       deloc       1.250    0.020
 TSE      C3P    C2P       single      1.510    0.020
 TSE      P      S1P       double      1.950    0.020
 TSE      C2P    P         single      1.812    0.020
 TSE      O3P    P         single      1.610    0.020
 TSE      O2P    P         single      1.610    0.020
 TSE      H2P1   C2P       single      1.092    0.020
 TSE      H2P2   C2P       single      1.092    0.020
 TSE      HOP3   O3P       single      0.967    0.020
 TSE      HOP2   O2P       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
 TSE      S1P    P      O2P     109.500    3.000
 TSE      S1P    P      O3P     109.500    3.000
 TSE      S1P    P      C2P     109.500    3.000
 TSE      O2P    P      O3P     109.500    3.000
 TSE      O2P    P      C2P     109.500    3.000
 TSE      O3P    P      C2P     109.500    3.000
 TSE      P      O2P    HOP2    120.000    3.000
 TSE      P      O3P    HOP3    120.000    3.000
 TSE      P      C2P    H2P1    109.500    3.000
 TSE      P      C2P    H2P2    109.500    3.000
 TSE      P      C2P    C3P     109.500    3.000
 TSE      H2P1   C2P    H2P2    107.900    3.000
 TSE      H2P1   C2P    C3P     109.470    3.000
 TSE      H2P2   C2P    C3P     109.470    3.000
 TSE      C2P    C3P    O4P     118.500    3.000
 TSE      C2P    C3P    O5P     118.500    3.000
 TSE      O4P    C3P    O5P     123.000    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
 TSE      var_1    S1P    P      O2P    HOP2      50.484   20.000   1
 TSE      var_2    S1P    P      O3P    HOP3     -50.614   20.000   1
 TSE      var_3    S1P    P      C2P    C3P      -67.652   20.000   1
 TSE      var_4    P      C2P    C3P    O5P        0.150   20.000   3
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
 TSE      plan-1    C3P       0.020
 TSE      plan-1    O4P       0.000
 TSE      plan-1    O5P       0.000
 TSE      plan-1    C2P       0.000
# ------------------------------------------------------
