# 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 FS3 . 'FE3-S4 CLUSTER ' non-polymer 7 7 . # data_comp_FS3 # 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 FS3 S2 S S 0.000 FS3 FE1 FE FE 0.000 FS3 S1 S S 0.000 FS3 FE2 FE FE 0.000 FS3 S4 S S 0.000 FS3 FE3 FE FE 0.000 FS3 S3 S S 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 FS3 S2 n/a FE1 START FS3 FE1 S2 S1 . FS3 S1 FE1 FE2 . FS3 FE2 S1 S4 . FS3 S4 FE2 FE3 . FS3 FE3 S4 S3 . FS3 S3 FE3 . END FS3 S2 FE2 . ADD FS3 S2 FE3 . ADD FS3 S3 FE1 . ADD 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 FS3 S2 FE1 coval 2.200 0.020 FS3 FE1 S1 coval 2.200 0.020 FS3 S1 FE2 coval 2.200 0.020 FS3 FE2 S4 coval 2.200 0.020 FS3 S4 FE3 coval 2.200 0.020 FS3 FE3 S3 coval 2.200 0.020 FS3 S2 FE2 coval 2.200 0.020 FS3 S2 FE3 coval 2.200 0.020 FS3 S3 FE1 coval 2.200 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 FS3 S2 FE1 S1 104.000 3.000 FS3 S2 FE1 S3 104.000 3.000 FS3 FE1 S1 FE2 75.000 3.000 FS3 S1 FE2 S2 104.000 3.000 FS3 S4 FE2 S2 104.000 3.000 FS3 FE2 S4 FE3 75.000 3.000 FS3 S4 FE3 S2 104.000 3.000 FS3 S3 FE3 S2 104.000 3.000 FS3 FE3 S3 FE1 75.000 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 FS3 var_1 S2 FE1 S1 FE2 -18.000 20.000 1 FS3 var_2 FE1 S1 FE2 S4 -88.000 20.000 1 FS3 CONST_1 FE1 S1 FE2 S2 18.000 0.000 0 FS3 var_3 S1 FE2 S4 FE3 92.000 20.000 1 FS3 var_4 FE2 S4 FE3 S3 -92.000 20.000 1 FS3 var_5 S4 FE3 S3 FE1 90.000 20.000 1