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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
SFO SFO 'SULFONIC ACID ' non-polymer 7 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFO
#
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
SFO O1 O O 0.000 0.000 0.000 0.000
SFO S S ST 0.000 0.000 0.000 0.000
SFO HS1 H H 0.000 0.000 0.000 0.000
SFO O2 O OH1 0.000 0.000 0.000 0.000
SFO HO2 H H 0.000 0.000 0.000 0.000
SFO O3 O OH1 0.000 0.000 0.000 0.000
SFO HO3 H H 0.000 0.000 0.000 0.000
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
SFO O1 n/a S START
SFO S O1 O3 .
SFO HS1 S . .
SFO O2 S HO2 .
SFO HO2 O2 . .
SFO O3 S HO3 .
SFO HO3 O3 . 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
SFO S O1 double 1.436 0.020
SFO O2 S single 1.635 0.020
SFO O3 S single 1.635 0.020
SFO HO3 O3 single 0.967 0.020
SFO HS1 S single 1.234 0.020
SFO HO2 O2 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
SFO O1 S HS1 109.500 3.000
SFO O1 S O2 109.500 3.000
SFO O1 S O3 109.500 3.000
SFO HS1 S O2 109.500 3.000
SFO HS1 S O3 109.500 3.000
SFO O2 S O3 109.500 3.000
SFO S O2 HO2 120.000 3.000
SFO S O3 HO3 120.000 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
SFO var_1 O1 S O2 HO2 0.000 20.000 1
SFO var_2 O1 S O3 HO3 0.000 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
SFO chir_01 S O1 O2 O3 positiv
# ------------------------------------------------------
|
