# 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 5IT 5IT '5-IODO-THYMIDINE-5"-PHOSPHATE ' non-polymer 33 21 M # data_comp_5IT # 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 5IT P P . 0.000 5IT O1P O . 0.000 5IT O2P O . 0.000 5IT O3P O . 0.000 5IT O5* O . 0.000 5IT C5* C . 0.000 5IT C4* C . 0.000 5IT O4* O . 0.000 5IT C3* C . 0.000 5IT O3* O . 0.000 5IT C2* C . 0.000 5IT C1* C . 0.000 5IT N1 N . 0.000 5IT C2 C . 0.000 5IT O2 O . 0.000 5IT N3 N . 0.000 5IT C4 C . 0.000 5IT O4 O . 0.000 5IT C5 C . 0.000 5IT I5 I . 0.000 5IT C6 C . 0.000 5IT HOP2 H . 0.000 5IT HOP3 H . 0.000 5IT H5*1 H . 0.000 5IT H5*2 H . 0.000 5IT H4* H . 0.000 5IT H3* H . 0.000 5IT HO3* H . 0.000 5IT H2*1 H . 0.000 5IT H2*2 H . 0.000 5IT H1* H . 0.000 5IT HN3 H . 0.000 5IT H6 H . 0.000 loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.type 5IT P O5* single 5IT P O1P double 5IT P O2P single 5IT P O3P single 5IT O2P HOP2 single 5IT O3P HOP3 single 5IT O5* C5* single 5IT C5* C4* single 5IT C5* H5*1 single 5IT C5* H5*2 single 5IT C4* C3* single 5IT C4* O4* single 5IT C4* H4* single 5IT O4* C1* single 5IT C3* C2* single 5IT C3* O3* single 5IT C3* H3* single 5IT O3* HO3* single 5IT C2* C1* single 5IT C2* H2*1 single 5IT C2* H2*2 single 5IT C1* N1 single 5IT C1* H1* single 5IT N1 C2 single 5IT N1 C6 single 5IT C2 O2 double 5IT C2 N3 single 5IT N3 C4 single 5IT N3 HN3 single 5IT C4 O4 double 5IT C4 C5 single 5IT C5 C6 double 5IT C5 I5 single 5IT C6 H6 single