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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
SO4 SO4 'SULFATE ION ' non-polymer 5 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SO4
#
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
SO4 O4 O OS -1.000 0.000 0.000 0.000
SO4 S S ST 0.000 -1.427 0.000 -0.360
SO4 O1 O OS 0.000 -1.733 -1.201 -1.153
SO4 O2 O OS 0.000 -1.733 1.201 -1.153
SO4 O3 O OS -1.000 -2.241 0.000 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
SO4 O4 n/a S START
SO4 S O4 O3 .
SO4 O1 S . .
SO4 O2 S . .
SO4 O3 S . 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
SO4 O1 S deloc 1.480 0.020
SO4 O2 S deloc 1.480 0.020
SO4 O3 S deloc 1.480 0.020
SO4 S O4 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
SO4 O4 S O1 109.500 3.000
SO4 O4 S O2 109.500 3.000
SO4 O4 S O3 109.500 3.000
SO4 O1 S O2 109.500 3.000
SO4 O1 S O3 109.500 3.000
SO4 O2 S O3 109.500 3.000
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
SO4 chir_01 S O1 O2 O3 both
# ------------------------------------------------------
|
