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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
PSL PSL 'PYROSULFATE ' non-polymer 9 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSL
#
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
PSL O7 O OS -1.000 0.000 0.000 0.000
PSL S2 S ST 0.000 -0.618 0.804 1.043
PSL O4 O OS 0.000 -0.858 2.174 0.616
PSL O6 O OS 0.000 0.111 0.736 2.299
PSL O5 O O2 0.000 -1.986 0.190 1.306
PSL S1 S ST 0.000 -2.611 -0.091 -0.054
PSL O1 O OS -1.000 -4.026 -0.330 0.185
PSL O2 O OS 0.000 -1.933 -1.264 -0.584
PSL O3 O OS 0.000 -2.381 1.095 -0.865
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
PSL O7 n/a S2 START
PSL S2 O7 O5 .
PSL O4 S2 . .
PSL O6 S2 . .
PSL O5 S2 S1 .
PSL S1 O5 O3 .
PSL O1 S1 . .
PSL O2 S1 . .
PSL O3 S1 . 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
PSL O1 S1 deloc 1.480 0.020
PSL O2 S1 deloc 1.480 0.020
PSL O3 S1 deloc 1.480 0.020
PSL S1 O5 single 1.535 0.020
PSL O4 S2 deloc 1.480 0.020
PSL O5 S2 single 1.535 0.020
PSL O6 S2 deloc 1.480 0.020
PSL S2 O7 deloc 1.480 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
PSL O7 S2 O4 109.500 3.000
PSL O7 S2 O6 109.500 3.000
PSL O7 S2 O5 109.500 3.000
PSL O4 S2 O6 109.500 3.000
PSL O4 S2 O5 109.500 3.000
PSL O6 S2 O5 109.500 3.000
PSL S2 O5 S1 120.000 3.000
PSL O5 S1 O1 109.500 3.000
PSL O5 S1 O2 109.500 3.000
PSL O5 S1 O3 109.500 3.000
PSL O1 S1 O2 109.500 3.000
PSL O1 S1 O3 109.500 3.000
PSL O2 S1 O3 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
PSL var_1 O7 S2 O5 S1 -45.022 20.000 1
PSL var_2 S2 O5 S1 O3 -45.022 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PSL chir_01 S1 O1 O2 O3 negativ
PSL chir_02 S2 O4 O5 O6 positiv
# ------------------------------------------------------
|
