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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
PIS PIS 'TRIHYDROGEN THIODIPHOSPHATE ' non-polymer 10 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIS
#
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
PIS O6 O O 0.000 0.000 0.000 0.000
PIS P2 P P 0.000 -1.420 0.396 0.135
PIS S1 S S1 -1.000 -2.604 -1.327 0.482
PIS O4 O OH1 0.000 -1.577 1.415 1.373
PIS HO4 H H 0.000 -1.326 1.135 2.264
PIS O1 O O2 0.000 -1.907 1.119 -1.219
PIS P1 P P 0.000 -1.723 0.050 -2.409
PIS O2 O OP -0.666 -0.255 -0.072 -2.755
PIS O3 O OP -0.666 -2.492 0.514 -3.626
PIS O5 O OP -0.666 -2.249 -1.296 -1.962
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
PIS O6 n/a P2 START
PIS P2 O6 O1 .
PIS S1 P2 . .
PIS O4 P2 HO4 .
PIS HO4 O4 . .
PIS O1 P2 P1 .
PIS P1 O1 O5 .
PIS O2 P1 . .
PIS O3 P1 . .
PIS O5 P1 . 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
PIS P1 O1 single 1.610 0.020
PIS O2 P1 deloc 1.510 0.020
PIS O3 P1 deloc 1.510 0.020
PIS O5 P1 deloc 1.510 0.020
PIS O1 P2 single 1.610 0.020
PIS S1 P2 single 1.950 0.020
PIS O4 P2 single 1.610 0.020
PIS P2 O6 double 1.480 0.020
PIS HO4 O4 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
PIS O6 P2 S1 109.500 3.000
PIS O6 P2 O4 109.500 3.000
PIS O6 P2 O1 109.500 3.000
PIS S1 P2 O4 109.500 3.000
PIS S1 P2 O1 109.500 3.000
PIS O4 P2 O1 109.500 3.000
PIS P2 O4 HO4 120.000 3.000
PIS P2 O1 P1 120.500 3.000
PIS O1 P1 O2 108.200 3.000
PIS O1 P1 O3 108.200 3.000
PIS O1 P1 O5 108.200 3.000
PIS O2 P1 O3 119.900 3.000
PIS O2 P1 O5 119.900 3.000
PIS O3 P1 O5 119.900 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
PIS var_1 O6 P2 O4 HO4 -59.994 20.000 1
PIS var_2 O6 P2 O1 P1 59.989 20.000 1
PIS var_3 P2 O1 P1 O5 44.985 20.000 1
# ------------------------------------------------------
|
