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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
# ------------------------------------------------------
|
