data_18427 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18427 _Entry.Title ; Solution structure of 2'F-ANA and ANA self-complementary duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-26 _Entry.Accession_date 2012-04-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Nerea Martin-Pintado . . . 18427 2 Maryam Yahyaee . . . 18427 3 Ramon Campos . . . 18427 4 Anne Noronha . . . 18427 5 Cristopher Wilds . . . 18427 6 Masad Damha . . . 18427 7 Carlos Gonzalez . . . 18427 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18427 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 2'F-ANA . 18427 ANA . 18427 NMR . 18427 'nucleic acids' . 18427 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18427 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '19F chemical shifts' 7 18427 '1H chemical shifts' 72 18427 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-15 2012-04-26 update BMRB 'update entry citation' 18427 1 . . 2012-07-16 2012-04-26 original author 'original release' 18427 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LSC 'BMRB Entry Tracking System' 18427 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18427 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22798499 _Citation.Full_citation . _Citation.Title 'The solution structure of double helical arabino nucleic acids (ANA and 2'F-ANA): effect of arabinoses in duplex-hairpin interconversion.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 40 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9329 _Citation.Page_last 9339 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nerea Martin-Pintado . . . 18427 1 2 Maryam Yahyaee-Anzahaee . . . 18427 1 3 Ramon Campos-Olivas . . . 18427 1 4 Anne Noronha . M. . 18427 1 5 Christopher Wilds . J. . 18427 1 6 Masad Damha . J. . 18427 1 7 Carlos Gonzalez . . . 18427 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18427 _Assembly.ID 1 _Assembly.Name '2'F-ANA and ANA self-complementary duplex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DNA/RNA_chain_A 1 $DNA-RNA_chain A . yes native no no . . . 18427 1 2 DNA/RNA_chain_B 1 $DNA-RNA_chain B . yes native no no . . . 18427 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA-RNA_chain _Entity.Sf_category entity _Entity.Sf_framecode DNA-RNA_chain _Entity.Entry_ID 18427 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA/RNA_(5'-D(*(CFL)P*(GFL)P*(CFL)P*(GFL))-R(P*(A5O)P*(A5O)P*(UAR)P*(UAR))-D(P*(CFL)P*(GFL)P*(CFL)P*(GFL))-3')_ _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXXXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3843.290 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CFL . 18427 1 2 . GFL . 18427 1 3 . CFL . 18427 1 4 . GFL . 18427 1 5 . A5O . 18427 1 6 . A5O . 18427 1 7 . UAR . 18427 1 8 . UAR . 18427 1 9 . CFL . 18427 1 10 . GFL . 18427 1 11 . CFL . 18427 1 12 . GFL . 18427 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . CFL 1 1 18427 1 . GFL 2 2 18427 1 . CFL 3 3 18427 1 . GFL 4 4 18427 1 . A5O 5 5 18427 1 . A5O 6 6 18427 1 . UAR 7 7 18427 1 . UAR 8 8 18427 1 . CFL 9 9 18427 1 . GFL 10 10 18427 1 . CFL 11 11 18427 1 . GFL 12 12 18427 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18427 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA-RNA_chain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18427 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18427 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA-RNA_chain . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18427 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CFL _Chem_comp.Entry_ID 18427 _Chem_comp.ID CFL _Chem_comp.Provenance PDB _Chem_comp.Name 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code CFL _Chem_comp.PDB_code CFL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CFL _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 F N3 O7 P' _Chem_comp.Formula_weight 325.188 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)F SMILES 'OpenEye OEToolkits' 1.5.0 18427 CFL C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18427 CFL InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 InChI InChI 1.03 18427 CFL KTAATIGPZHTGOP-PXBUCIJWSA-N InChIKey InChI 1.03 18427 CFL NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]2F SMILES_CANONICAL CACTVS 3.341 18427 CFL NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F SMILES CACTVS 3.341 18427 CFL O=C1N=C(N)C=CN1C2OC(C(O)C2F)COP(=O)(O)O SMILES ACDLabs 10.04 18427 CFL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3R,4S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18427 CFL 4-amino-1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 18427 CFL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . 3.753 . 9.812 . -1.585 . -5.158 -0.141 0.225 1 . 18427 CFL P P P P . P . . N 0 . . . 1 no no . . . . 4.389 . 9.581 . -3.052 . -4.058 1.015 0.011 2 . 18427 CFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 5.104 . 10.816 . -3.438 . -4.697 2.209 -0.859 3 . 18427 CFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 3.326 . 9.043 . -3.925 . -3.631 1.538 1.328 4 . 18427 CFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 5.481 . 8.413 . -2.805 . -2.785 0.407 -0.764 5 . 18427 CFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 6.836 . 8.711 . -2.399 . -2.195 -0.561 0.106 6 . 18427 CFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 7.646 . 7.427 . -2.191 . -0.972 -1.180 -0.574 7 . 18427 CFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 6.880 . 6.475 . -1.451 . 0.067 -0.190 -0.739 8 . 18427 CFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . 8.010 . 6.773 . -3.522 . -0.344 -2.265 0.329 9 . 18427 CFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.395 . 6.976 . -3.841 . -0.779 -3.565 -0.074 10 . 18427 CFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 7.701 . 5.314 . -3.355 . 1.178 -2.108 0.102 11 . 18427 CFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 7.237 . 5.168 . -1.908 . 1.287 -0.944 -0.908 12 . 18427 CFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 6.063 . 4.271 . -1.799 . 2.450 -0.108 -0.600 13 . 18427 CFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 6.253 . 2.994 . -1.285 . 2.503 0.560 0.567 14 . 18427 CFL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 7.370 . 2.623 . -0.932 . 1.579 0.462 1.358 15 . 18427 CFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.169 . 2.176 . -1.183 . 3.548 1.327 0.873 16 . 18427 CFL C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 3.956 . 2.588 . -1.569 . 4.566 1.452 0.032 17 . 18427 CFL N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 2.921 . 1.769 . -1.447 . 5.640 2.248 0.358 18 . 18427 CFL C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.756 . 3.892 . -2.099 . 4.538 0.770 -1.202 19 . 18427 CFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 4.819 . 4.699 . -2.196 . 3.472 -0.011 -1.496 20 . 18427 CFL F F F F . F . . N 0 . . . 1 no no . . . . 6.721 . 4.932 . -4.226 . 1.821 -1.780 1.300 21 . 18427 CFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . 4.450 . 9.857 . -0.941 . -5.409 -0.454 -0.655 22 . 18427 CFL HO1P HO1P HO1P HO1P . H . . N 0 . . . 0 no no . . . . 5.257 . 11.348 . -2.666 . -5.454 2.544 -0.361 23 . 18427 CFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 7.318 . 9.314 . -3.182 . -2.922 -1.342 0.327 24 . 18427 CFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 6.803 . 9.262 . -1.447 . -1.889 -0.077 1.034 25 . 18427 CFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 8.560 . 7.711 . -1.650 . -1.250 -1.604 -1.539 26 . 18427 CFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 7.441 . 7.213 . -4.354 . -0.596 -2.086 1.374 27 . 18427 CFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . 9.500 . 7.021 . -4.784 . -0.357 -4.198 0.522 28 . 18427 CFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 8.572 . 4.677 . -3.567 . 1.598 -3.022 -0.318 29 . 18427 CFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 8.043 . 4.727 . -1.303 . 1.357 -1.329 -1.925 30 . 18427 CFL HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . 3.230 . 0.899 . -1.062 . 5.654 2.719 1.206 31 . 18427 CFL HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . 1.979 . 1.987 . -1.701 . 6.384 2.334 -0.257 32 . 18427 CFL H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 2.777 . 4.221 . -2.414 . 5.359 0.861 -1.897 33 . 18427 CFL H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.698 . 5.697 . -2.590 . 3.429 -0.547 -2.432 34 . 18427 CFL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O3P P no N 1 . 18427 CFL 2 . SING O3P HO3P no N 2 . 18427 CFL 3 . SING P O1P no N 3 . 18427 CFL 4 . DOUB P O2P no N 4 . 18427 CFL 5 . SING P O5' no N 5 . 18427 CFL 6 . SING O1P HO1P no N 6 . 18427 CFL 7 . SING O5' C5' no N 7 . 18427 CFL 8 . SING C5' C4' no N 8 . 18427 CFL 9 . SING C5' H5'1 no N 9 . 18427 CFL 10 . SING C5' H5'2 no N 10 . 18427 CFL 11 . SING C4' O4' no N 11 . 18427 CFL 12 . SING C4' C3' no N 12 . 18427 CFL 13 . SING C4' H4' no N 13 . 18427 CFL 14 . SING O4' C1' no N 14 . 18427 CFL 15 . SING C3' O3' no N 15 . 18427 CFL 16 . SING C3' C2' no N 16 . 18427 CFL 17 . SING C3' H3' no N 17 . 18427 CFL 18 . SING O3' HO3' no N 18 . 18427 CFL 19 . SING C2' C1' no N 19 . 18427 CFL 20 . SING C2' F no N 20 . 18427 CFL 21 . SING C2' H2' no N 21 . 18427 CFL 22 . SING C1' N1 no N 22 . 18427 CFL 23 . SING C1' H1' no N 23 . 18427 CFL 24 . SING N1 C2 no N 24 . 18427 CFL 25 . SING N1 C6 no N 25 . 18427 CFL 26 . DOUB C2 O2 no N 26 . 18427 CFL 27 . SING C2 N3 no N 27 . 18427 CFL 28 . DOUB N3 C4 no N 28 . 18427 CFL 29 . SING C4 N4 no N 29 . 18427 CFL 30 . SING C4 C5 no N 30 . 18427 CFL 31 . SING N4 HN41 no N 31 . 18427 CFL 32 . SING N4 HN42 no N 32 . 18427 CFL 33 . DOUB C5 C6 no N 33 . 18427 CFL 34 . SING C5 H5 no N 34 . 18427 CFL 35 . SING C6 H6 no N 35 . 18427 CFL stop_ save_ save_chem_comp_GFL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GFL _Chem_comp.Entry_ID 18427 _Chem_comp.ID GFL _Chem_comp.Provenance PDB _Chem_comp.Name 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GFL _Chem_comp.PDB_code GFL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code GFL _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 18427 GFL c1nc2c(n1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18427 GFL InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,6-,9-/m1/s1 InChI InChI 1.03 18427 GFL NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3F SMILES_CANONICAL CACTVS 3.341 18427 GFL NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.341 18427 GFL O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3F)COP(=O)(O)O SMILES ACDLabs 10.04 18427 GFL ZTDPJNQLNRZPCT-AYQXTPAHSA-N InChIKey InChI 1.03 18427 GFL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 10.04 18427 GFL '[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18427 GFL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . -9.951 . 2.872 . 9.172 . 5.663 -1.915 -1.302 1 . 18427 GFL P P P P . P . . N 0 . . . 1 no no . . . . -9.616 . 2.281 . 7.702 . 5.050 -0.836 -0.276 2 . 18427 GFL O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . -10.702 . 1.354 . 7.312 . 4.844 -1.472 1.044 3 . 18427 GFL O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . -8.212 . 1.812 . 7.696 . 6.070 0.400 -0.123 4 . 18427 GFL O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -9.713 . 3.591 . 6.757 . 3.640 -0.301 -0.840 5 . 18427 GFL C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -9.677 . 4.918 . 7.322 . 3.093 0.558 0.163 6 . 18427 GFL C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.273 . 5.501 . 7.402 . 1.745 1.104 -0.312 7 . 18427 GFL O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -7.384 . 4.654 . 8.172 . 0.778 0.036 -0.413 8 . 18427 GFL C3' C3' C3' C3* . C . . R 0 . . . 1 no no . . . . -7.636 . 5.658 . 6.007 . 1.155 2.073 0.736 9 . 18427 GFL O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -7.586 . 7.060 . 5.627 . 1.426 3.428 0.373 10 . 18427 GFL C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -6.251 . 5.078 . 6.177 . -0.366 1.793 0.693 11 . 18427 GFL C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.084 . 4.933 . 7.669 . -0.512 0.685 -0.374 12 . 18427 GFL N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.068 . 3.918 . 7.996 . -1.551 -0.269 0.020 13 . 18427 GFL C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.179 . 2.605 . 8.308 . -1.360 -1.433 0.706 14 . 18427 GFL N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.081 . 1.957 . 8.554 . -2.502 -2.032 0.884 15 . 18427 GFL C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.114 . 2.963 . 8.385 . -3.489 -1.291 0.326 16 . 18427 GFL C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.690 . 2.920 . 8.508 . -4.891 -1.442 0.214 17 . 18427 GFL O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -0.967 . 1.971 . 8.808 . -5.454 -2.415 0.686 18 . 18427 GFL N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.123 . 4.159 . 8.247 . -5.592 -0.478 -0.423 19 . 18427 GFL C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.824 . 5.296 . 7.912 . -4.952 0.603 -0.951 20 . 18427 GFL N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -1.117 . 6.390 . 7.692 . -5.688 1.563 -1.598 21 . 18427 GFL N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -3.139 . 5.345 . 7.797 . -3.650 0.755 -0.854 22 . 18427 GFL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -3.721 . 4.157 . 8.044 . -2.892 -0.155 -0.232 23 . 18427 GFL F F F F . F . . N 0 . . . 1 no no . . . . -6.172 . 3.860 . 5.559 . -0.816 1.339 1.937 24 . 18427 GFL HO3P HO3P HO3P HO3P . H . . N 0 . . . 0 no no . . . . -10.017 . 2.157 . 9.794 . 6.505 -2.209 -0.928 25 . 18427 GFL HO2P HO2P HO2P HO2P . H . . N 0 . . . 0 no no . . . . -7.915 . 1.712 . 6.799 . 6.177 0.785 -1.004 26 . 18427 GFL H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . -10.288 . 5.578 . 6.688 . 3.777 1.387 0.344 27 . 18427 GFL H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . -10.061 . 4.847 . 8.350 . 2.952 -0.005 1.086 28 . 18427 GFL H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.391 . 6.482 . 7.885 . 1.857 1.606 -1.273 29 . 18427 GFL H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -8.203 . 5.153 . 5.211 . 1.556 1.856 1.726 30 . 18427 GFL HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . -7.575 . 7.600 . 6.408 . 1.035 3.985 1.061 31 . 18427 GFL H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . -5.468 . 5.709 . 5.732 . -0.911 2.689 0.395 32 . 18427 GFL H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -5.696 . 5.845 . 8.147 . -0.746 1.122 -1.344 33 . 18427 GFL H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.141 . 2.117 . 8.350 . -0.405 -1.802 1.049 34 . 18427 GFL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -0.127 . 4.232 . 8.307 . -6.554 -0.560 -0.512 35 . 18427 GFL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . -1.714 . 7.156 . 7.453 . -5.247 2.340 -1.976 36 . 18427 GFL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . -0.121 . 6.445 . 7.756 . -6.650 1.463 -1.681 37 . 18427 GFL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O3P P no N 1 . 18427 GFL 2 . SING O3P HO3P no N 2 . 18427 GFL 3 . DOUB P O1P no N 3 . 18427 GFL 4 . SING P O2P no N 4 . 18427 GFL 5 . SING P O5' no N 5 . 18427 GFL 6 . SING O2P HO2P no N 6 . 18427 GFL 7 . SING O5' C5' no N 7 . 18427 GFL 8 . SING C5' C4' no N 8 . 18427 GFL 9 . SING C5' H5'1 no N 9 . 18427 GFL 10 . SING C5' H5'2 no N 10 . 18427 GFL 11 . SING C4' O4' no N 11 . 18427 GFL 12 . SING C4' C3' no N 12 . 18427 GFL 13 . SING C4' H4' no N 13 . 18427 GFL 14 . SING O4' C1' no N 14 . 18427 GFL 15 . SING C3' O3' no N 15 . 18427 GFL 16 . SING C3' C2' no N 16 . 18427 GFL 17 . SING C3' H3' no N 17 . 18427 GFL 18 . SING O3' HO3' no N 18 . 18427 GFL 19 . SING C2' C1' no N 19 . 18427 GFL 20 . SING C2' F no N 20 . 18427 GFL 21 . SING C2' H2' no N 21 . 18427 GFL 22 . SING C1' N9 no N 22 . 18427 GFL 23 . SING C1' H1' no N 23 . 18427 GFL 24 . SING N9 C8 yes N 24 . 18427 GFL 25 . SING N9 C4 yes N 25 . 18427 GFL 26 . DOUB C8 N7 yes N 26 . 18427 GFL 27 . SING C8 H8 no N 27 . 18427 GFL 28 . SING N7 C5 yes N 28 . 18427 GFL 29 . SING C5 C6 no N 29 . 18427 GFL 30 . DOUB C5 C4 yes N 30 . 18427 GFL 31 . DOUB C6 O6 no N 31 . 18427 GFL 32 . SING C6 N1 no N 32 . 18427 GFL 33 . SING N1 C2 no N 33 . 18427 GFL 34 . SING N1 HN1 no N 34 . 18427 GFL 35 . SING C2 N2 no N 35 . 18427 GFL 36 . DOUB C2 N3 no N 36 . 18427 GFL 37 . SING N2 HN21 no N 37 . 18427 GFL 38 . SING N2 HN22 no N 38 . 18427 GFL 39 . SING N3 C4 no N 39 . 18427 GFL stop_ save_ save_chem_comp_A5O _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A5O _Chem_comp.Entry_ID 18427 _Chem_comp.ID A5O _Chem_comp.Provenance PDB _Chem_comp.Name 'ADENINE ARABINOSE-5'-PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code A5O _Chem_comp.PDB_code A5O _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code A5O _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KP3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 18427 A5O c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18427 A5O InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1 InChI InChI 1.03 18427 A5O Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]3O SMILES_CANONICAL CACTVS 3.352 18427 A5O Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.352 18427 A5O O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 11.02 18427 A5O UDMBCSSLTHHNCD-UHTZMRCNSA-N InChIKey InChI 1.03 18427 A5O stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 18427 A5O 9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine 'SYSTEMATIC NAME' ACDLabs 11.02 18427 A5O stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . -10.340 . 0.146 . -4.477 . -4.853 -0.946 0.169 1 . 18427 A5O N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -1.456 . 3.813 . -3.408 . 5.801 -0.366 0.763 2 . 18427 A5O C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -2.380 . 4.590 . -2.864 . 5.141 0.604 1.370 3 . 18427 A5O N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -3.696 . 4.483 . -2.965 . 3.846 0.783 1.214 4 . 18427 A5O C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.055 . 3.437 . -3.757 . 3.141 -0.023 0.425 5 . 18427 A5O C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.231 . 2.549 . -4.391 . 3.798 -1.070 -0.243 6 . 18427 A5O C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -1.854 . 2.785 . -4.162 . 5.181 -1.219 -0.044 7 . 18427 A5O N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -0.859 . 2.054 . -4.632 . 5.881 -2.233 -0.675 8 . 18427 A5O N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -3.975 . 1.606 . -5.111 . 2.863 -1.728 -0.969 9 . 18427 A5O C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -5.210 . 1.968 . -4.868 . 1.703 -1.165 -0.794 10 . 18427 A5O N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -5.336 . 3.052 . -4.042 . 1.822 -0.108 0.058 11 . 18427 A5O C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . -6.548 . 3.675 . -3.474 . 0.740 0.775 0.501 12 . 18427 A5O C2' C2' C2' C2' . C . . S 0 . . . 1 no no . . . . -7.505 . 4.272 . -4.489 . 0.655 2.020 -0.409 13 . 18427 A5O O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -7.595 . 3.529 . -5.695 . 1.214 1.740 -1.694 14 . 18427 A5O C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . -8.832 . 4.283 . -3.716 . -0.861 2.295 -0.527 15 . 18427 A5O O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -9.150 . 5.514 . -3.081 . -1.178 3.584 0.003 16 . 18427 A5O C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . -8.631 . 3.202 . -2.648 . -1.512 1.184 0.327 17 . 18427 A5O O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . -7.295 . 2.738 . -2.726 . -0.537 0.118 0.353 18 . 18427 A5O C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -9.583 . 2.025 . -2.833 . -2.812 0.706 -0.323 19 . 18427 A5O O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -9.436 . 1.421 . -4.112 . -3.456 -0.235 0.537 20 . 18427 A5O OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . -11.752 . 0.484 . -4.206 . -5.346 -1.839 1.415 21 . 18427 A5O OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . -9.924 . -0.374 . -5.795 . -5.870 0.088 -0.129 22 . 18427 A5O OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . -9.826 . -0.854 . -3.323 . -4.653 -1.889 -1.120 23 . 18427 A5O H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.016 . 5.411 . -2.265 . 5.683 1.276 2.018 24 . 18427 A5O H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -6.062 . 1.452 . -5.286 . 0.781 -1.488 -1.256 25 . 18427 A5O HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . 0.011 . 2.433 . -4.317 . 6.836 -2.326 -0.530 26 . 18427 A5O HN6A HN6A HN6A HN6A . H . . N 0 . . . 0 no no . . . . -0.952 . 1.114 . -4.303 . 5.418 -2.850 -1.262 27 . 18427 A5O H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . -10.616 . 2.388 . -2.732 . -3.471 1.559 -0.488 28 . 18427 A5O H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -6.148 . 4.492 . -2.855 . 0.895 1.073 1.538 29 . 18427 A5O H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -7.182 . 5.263 . -4.840 . 1.162 2.866 0.053 30 . 18427 A5O H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -9.669 . 4.116 . -4.410 . -1.183 2.220 -1.565 31 . 18427 A5O H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -8.843 . 3.646 . -1.664 . -1.704 1.546 1.337 32 . 18427 A5O H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 no no . . . . -9.367 . 1.272 . -2.061 . -2.588 0.231 -1.278 33 . 18427 A5O HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . -8.207 . 3.954 . -6.284 . 1.186 2.487 -2.307 34 . 18427 A5O HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . -9.982 . 5.432 . -2.629 . -0.747 4.316 -0.459 35 . 18427 A5O HOP1 HOP1 HOP1 HOP1 . H . . N 0 . . . 0 no no . . . . -12.274 . 0.312 . -4.981 . -6.184 -2.297 1.264 36 . 18427 A5O HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . -9.357 . -1.580 . -3.718 . -3.999 -2.591 -0.996 37 . 18427 A5O stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OP2 P no N 1 . 18427 A5O 2 . SING P OP1 no N 2 . 18427 A5O 3 . SING P O5' no N 3 . 18427 A5O 4 . SING P OP3 no N 4 . 18427 A5O 5 . DOUB C6 N1 yes N 5 . 18427 A5O 6 . SING N1 C2 yes N 6 . 18427 A5O 7 . DOUB N3 C2 yes N 7 . 18427 A5O 8 . SING C2 H2 no N 8 . 18427 A5O 9 . SING C4 N3 yes N 9 . 18427 A5O 10 . DOUB C5 C4 yes N 10 . 18427 A5O 11 . SING N9 C4 yes N 11 . 18427 A5O 12 . SING N7 C5 yes N 12 . 18427 A5O 13 . SING C5 C6 yes N 13 . 18427 A5O 14 . SING N6 C6 no N 14 . 18427 A5O 15 . SING HN6 N6 no N 15 . 18427 A5O 16 . SING N6 HN6A no N 16 . 18427 A5O 17 . DOUB N7 C8 yes N 17 . 18427 A5O 18 . SING H8 C8 no N 18 . 18427 A5O 19 . SING C8 N9 yes N 19 . 18427 A5O 20 . SING N9 C1' no N 20 . 18427 A5O 21 . SING C2' C1' no N 21 . 18427 A5O 22 . SING C1' H1' no N 22 . 18427 A5O 23 . SING C1' O4' no N 23 . 18427 A5O 24 . SING O2' C2' no N 24 . 18427 A5O 25 . SING H2' C2' no N 25 . 18427 A5O 26 . SING C2' C3' no N 26 . 18427 A5O 27 . SING O2' HO2' no N 27 . 18427 A5O 28 . SING H3' C3' no N 28 . 18427 A5O 29 . SING C3' O3' no N 29 . 18427 A5O 30 . SING C3' C4' no N 30 . 18427 A5O 31 . SING O3' HO3' no N 31 . 18427 A5O 32 . SING C5' C4' no N 32 . 18427 A5O 33 . SING O4' C4' no N 33 . 18427 A5O 34 . SING C4' H4' no N 34 . 18427 A5O 35 . SING O5' C5' no N 35 . 18427 A5O 36 . SING C5' H5'A no N 36 . 18427 A5O 37 . SING C5' H5' no N 37 . 18427 A5O 38 . SING OP1 HOP1 no N 38 . 18427 A5O 39 . SING OP3 HOP3 no N 39 . 18427 A5O stop_ save_ save_chem_comp_UAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UAR _Chem_comp.Entry_ID 18427 _Chem_comp.ID UAR _Chem_comp.Provenance PDB _Chem_comp.Name 'URACIL ARABINOSE-5'-PHOSPHATE' _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code UAR _Chem_comp.PDB_code UAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code UAR _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID U _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1HO6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18427 UAR C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18427 UAR DJJCXFVJDGTHFX-CCXZUQQUSA-N InChIKey InChI 1.03 18427 UAR InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1 InChI InChI 1.03 18427 UAR O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 18427 UAR O[C@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 18427 UAR O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.341 18427 UAR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione 'SYSTEMATIC NAME' ACDLabs 10.04 18427 UAR '[(2R,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18427 UAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -6.734 . 6.915 . 0.897 . -2.206 0.857 -4.669 1 . 18427 UAR P P P P . P . . N 0 . . . 1 no no . . . . -6.021 . 7.011 . -0.546 . -1.021 -0.019 -4.022 2 . 18427 UAR OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -6.726 . 8.036 . -1.349 . -1.552 -1.339 -3.613 3 . 18427 UAR OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -5.861 . 5.636 . -1.074 . 0.148 -0.224 -5.108 4 . 18427 UAR O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -4.555 . 7.571 . -0.173 . -0.430 0.743 -2.733 5 . 18427 UAR C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -4.390 . 8.784 . 0.581 . 0.610 -0.081 -2.207 6 . 18427 UAR C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -2.995 . 8.875 . 1.201 . 1.218 0.589 -0.973 7 . 18427 UAR O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -2.749 . 7.788 . 2.105 . 0.216 0.749 0.057 8 . 18427 UAR C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -1.908 . 8.822 . 0.136 . 2.295 -0.315 -0.335 9 . 18427 UAR O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -1.351 . 10.128 . -0.092 . 3.601 0.092 -0.750 10 . 18427 UAR C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . -0.871 . 7.868 . 0.675 . 2.118 -0.101 1.184 11 . 18427 UAR O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . -0.792 . 6.696 . -0.151 . 1.775 -1.330 1.826 12 . 18427 UAR C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -1.342 . 7.522 . 2.080 . 0.955 0.910 1.287 13 . 18427 UAR N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -1.057 . 6.111 . 2.429 . 0.106 0.595 2.439 14 . 18427 UAR C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 0.032 . 5.847 . 3.246 . -0.511 -0.598 2.505 15 . 18427 UAR O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 0.772 . 6.728 . 3.672 . -0.354 -1.404 1.609 16 . 18427 UAR N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 0.245 . 4.523 . 3.554 . -1.292 -0.915 3.554 17 . 18427 UAR C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -0.513 . 3.452 . 3.132 . -1.477 -0.032 4.556 18 . 18427 UAR O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -0.228 . 2.313 . 3.481 . -2.187 -0.316 5.503 19 . 18427 UAR C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -1.624 . 3.812 . 2.286 . -0.836 1.229 4.497 20 . 18427 UAR C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -1.859 . 5.104 . 1.964 . -0.054 1.519 3.435 21 . 18427 UAR HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -6.281 . 6.257 . 1.412 . -2.531 0.366 -5.435 22 . 18427 UAR HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -5.440 . 5.692 . -1.924 . 0.466 0.657 -5.347 23 . 18427 UAR H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -4.620 . 9.682 . -0.037 . 1.383 -0.218 -2.963 24 . 18427 UAR H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -5.187 . 8.895 . 1.352 . 0.200 -1.051 -1.927 25 . 18427 UAR H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -2.964 . 9.848 . 1.743 . 1.646 1.556 -1.240 26 . 18427 UAR H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -2.303 . 8.481 . -0.849 . 2.121 -1.359 -0.597 27 . 18427 UAR HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . -0.672 . 10.094 . -0.756 . 4.230 -0.486 -0.298 28 . 18427 UAR H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 0.150 . 8.314 . 0.685 . 3.026 0.315 1.619 29 . 18427 UAR HO2' HO2' HO2' 2HO* . H . . N 0 . . . 0 no no . . . . -0.139 . 6.095 . 0.188 . 2.511 -1.939 1.676 30 . 18427 UAR H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -0.798 . 8.132 . 2.838 . 1.341 1.925 1.368 31 . 18427 UAR H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 1.043 . 4.315 . 4.154 . -1.728 -1.781 3.587 32 . 18427 UAR H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -2.323 . 3.068 . 1.867 . -0.972 1.949 5.290 33 . 18427 UAR H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -2.717 . 5.339 . 1.312 . 0.442 2.476 3.373 34 . 18427 UAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 18427 UAR 2 . SING OP3 HOP3 no N 2 . 18427 UAR 3 . DOUB P OP1 no N 3 . 18427 UAR 4 . SING P OP2 no N 4 . 18427 UAR 5 . SING P O5' no N 5 . 18427 UAR 6 . SING OP2 HOP2 no N 6 . 18427 UAR 7 . SING O5' C5' no N 7 . 18427 UAR 8 . SING C5' C4' no N 8 . 18427 UAR 9 . SING C5' H5' no N 9 . 18427 UAR 10 . SING C5' H5'' no N 10 . 18427 UAR 11 . SING C4' O4' no N 11 . 18427 UAR 12 . SING C4' C3' no N 12 . 18427 UAR 13 . SING C4' H4' no N 13 . 18427 UAR 14 . SING O4' C1' no N 14 . 18427 UAR 15 . SING C3' O3' no N 15 . 18427 UAR 16 . SING C3' C2' no N 16 . 18427 UAR 17 . SING C3' H3' no N 17 . 18427 UAR 18 . SING O3' HO3' no N 18 . 18427 UAR 19 . SING C2' O2' no N 19 . 18427 UAR 20 . SING C2' C1' no N 20 . 18427 UAR 21 . SING C2' H2' no N 21 . 18427 UAR 22 . SING O2' HO2' no N 22 . 18427 UAR 23 . SING C1' N1 no N 23 . 18427 UAR 24 . SING C1' H1' no N 24 . 18427 UAR 25 . SING N1 C2 no N 25 . 18427 UAR 26 . SING N1 C6 no N 26 . 18427 UAR 27 . DOUB C2 O2 no N 27 . 18427 UAR 28 . SING C2 N3 no N 28 . 18427 UAR 29 . SING N3 C4 no N 29 . 18427 UAR 30 . SING N3 H3 no N 30 . 18427 UAR 31 . DOUB C4 O4 no N 31 . 18427 UAR 32 . SING C4 C5 no N 32 . 18427 UAR 33 . DOUB C5 C6 no N 33 . 18427 UAR 34 . SING C5 H5 no N 34 . 18427 UAR 35 . SING C6 H6 no N 35 . 18427 UAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18427 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18427 1 2 'DNA/RNA chain' 'natural abundance' . . 1 $DNA-RNA_chain . . 0.8 . . mM . . . . 18427 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18427 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18427 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18427 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18427 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18427 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18427 2 3 'DNA/RNA chain' 'natural abundance' . . 1 $DNA-RNA_chain . . 0.8 . . mM . . . . 18427 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18427 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18427 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 18427 1 pH 7.0 . pH 18427 1 pressure 1 . atm 18427 1 temperature 273 . K 18427 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18427 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18427 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18427 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18427 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18427 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18427 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18427 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18427 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 18427 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18427 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18427 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18427 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18427 1 2 spectrometer_2 Bruker Avance . 800 . . . 18427 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18427 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 4 '2D 1H-19F HOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 9 '2D 1H-19F HOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18427 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18427 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '19F Chemical Shifts' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 18427 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18427 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.1 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 18427 1 5 '2D 1H-1H NOESY' . . . 18427 1 6 '2D 1H-1H TOCSY' . . . 18427 1 8 '2D 1H-1H NOESY' . . . 18427 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CFL H1' H 1 5.950 . . . . . . A 1 CFL H1' . 18427 1 2 . 1 1 1 1 CFL H2' H 1 5.360 . . . . . . A 1 CFL H2' . 18427 1 3 . 1 1 1 1 CFL H4' H 1 4.154 . . . . . . A 1 CFL H4' . 18427 1 4 . 1 1 1 1 CFL H5 H 1 5.961 . . 1 . . . A 1 CFL H5 . 18427 1 5 . 1 1 1 1 CFL H5'1 H 1 3.844 . . . . . . A 1 CFL H5'1 . 18427 1 6 . 1 1 1 1 CFL H5'2 H 1 3.926 . . 2 . . . A 1 CFL H5'2 . 18427 1 7 . 1 1 1 1 CFL H6 H 1 7.641 . . 1 . . . A 1 CFL H6 . 18427 1 8 . 1 1 1 1 CFL HN41 H 1 8.201 . . 2 . . . A 1 CFL HN41 . 18427 1 9 . 1 1 1 1 CFL F F 19 -120.488 . . . . . . A 1 CFL F . 18427 1 10 . 1 1 2 2 GFL H1' H 1 5.961 . . . . . . A 2 GFL H1' . 18427 1 11 . 1 1 2 2 GFL H2' H 1 5.537 . . . . . . A 2 GFL H2' . 18427 1 12 . 1 1 2 2 GFL H3' H 1 4.993 . . . . . . A 2 GFL H3' . 18427 1 13 . 1 1 2 2 GFL H4' H 1 4.285 . . . . . . A 2 GFL H4' . 18427 1 14 . 1 1 2 2 GFL H8 H 1 7.624 . . 1 . . . A 2 GFL H8 . 18427 1 15 . 1 1 2 2 GFL HN1 H 1 13.010 . . 1 . . . A 2 GFL HN1 . 18427 1 16 . 1 1 2 2 GFL F F 19 -119.468 . . . . . . A 2 GFL F . 18427 1 17 . 1 1 3 3 CFL H1' H 1 5.802 . . . . . . A 3 CFL H1' . 18427 1 18 . 1 1 3 3 CFL H2' H 1 5.410 . . . . . . A 3 CFL H2' . 18427 1 19 . 1 1 3 3 CFL H4' H 1 4.186 . . . . . . A 3 CFL H4' . 18427 1 20 . 1 1 3 3 CFL H5 H 1 5.218 . . 1 . . . A 3 CFL H5 . 18427 1 21 . 1 1 3 3 CFL H6 H 1 7.151 . . 1 . . . A 3 CFL H6 . 18427 1 22 . 1 1 3 3 CFL HN41 H 1 8.599 . . 2 . . . A 3 CFL HN41 . 18427 1 23 . 1 1 3 3 CFL HN42 H 1 6.640 . . 2 . . . A 3 CFL HN42 . 18427 1 24 . 1 1 3 3 CFL F F 19 -118.451 . . . . . . A 3 CFL F . 18427 1 25 . 1 1 4 4 GFL H1' H 1 5.835 . . . . . . A 4 GFL H1' . 18427 1 26 . 1 1 4 4 GFL H2' H 1 5.579 . . . . . . A 4 GFL H2' . 18427 1 27 . 1 1 4 4 GFL H3' H 1 4.982 . . . . . . A 4 GFL H3' . 18427 1 28 . 1 1 4 4 GFL H4' H 1 4.239 . . . . . . A 4 GFL H4' . 18427 1 29 . 1 1 4 4 GFL H8 H 1 7.427 . . 1 . . . A 4 GFL H8 . 18427 1 30 . 1 1 4 4 GFL HN1 H 1 12.490 . . 1 . . . A 4 GFL HN1 . 18427 1 31 . 1 1 4 4 GFL F F 19 -119.213 . . . . . . A 4 GFL F . 18427 1 32 . 1 1 5 5 A5O H1' H 1 6.012 . . . . . . A 5 A5O H1' . 18427 1 33 . 1 1 5 5 A5O H2 H 1 7.284 . . 1 . . . A 5 A5O H2 . 18427 1 34 . 1 1 5 5 A5O H2' H 1 4.805 . . . . . . A 5 A5O H2' . 18427 1 35 . 1 1 5 5 A5O H8 H 1 7.679 . . 1 . . . A 5 A5O H8 . 18427 1 36 . 1 1 6 6 A5O H1' H 1 5.806 . . . . . . A 6 A5O H1' . 18427 1 37 . 1 1 6 6 A5O H2 H 1 7.402 . . 1 . . . A 6 A5O H2 . 18427 1 38 . 1 1 6 6 A5O H2' H 1 4.615 . . . . . . A 6 A5O H2' . 18427 1 39 . 1 1 6 6 A5O H3' H 1 4.452 . . . . . . A 6 A5O H3' . 18427 1 40 . 1 1 6 6 A5O H4' H 1 4.365 . . . . . . A 6 A5O H4' . 18427 1 41 . 1 1 6 6 A5O H8 H 1 7.327 . . 1 . . . A 6 A5O H8 . 18427 1 42 . 1 1 7 7 UAR H1' H 1 5.712 . . . . . . A 7 UAR H1' . 18427 1 43 . 1 1 7 7 UAR H2' H 1 4.409 . . . . . . A 7 UAR H2' . 18427 1 44 . 1 1 7 7 UAR H3 H 1 14.029 . . 1 . . . A 7 UAR H3 . 18427 1 45 . 1 1 7 7 UAR H4' H 1 4.021 . . . . . . A 7 UAR H4' . 18427 1 46 . 1 1 7 7 UAR H5 H 1 5.419 . . 1 . . . A 7 UAR H5 . 18427 1 47 . 1 1 7 7 UAR H6 H 1 7.171 . . 1 . . . A 7 UAR H6 . 18427 1 48 . 1 1 8 8 UAR H1' H 1 5.851 . . . . . . A 8 UAR H1' . 18427 1 49 . 1 1 8 8 UAR H2' H 1 4.437 . . . . . . A 8 UAR H2' . 18427 1 50 . 1 1 8 8 UAR H3 H 1 13.839 . . 1 . . . A 8 UAR H3 . 18427 1 51 . 1 1 8 8 UAR H4' H 1 4.143 . . . . . . A 8 UAR H4' . 18427 1 52 . 1 1 8 8 UAR H5 H 1 5.123 . . 1 . . . A 8 UAR H5 . 18427 1 53 . 1 1 8 8 UAR H6 H 1 7.321 . . 1 . . . A 8 UAR H6 . 18427 1 54 . 1 1 9 9 CFL H1' H 1 5.920 . . . . . . A 9 CFL H1' . 18427 1 55 . 1 1 9 9 CFL H2' H 1 5.481 . . . . . . A 9 CFL H2' . 18427 1 56 . 1 1 9 9 CFL H5 H 1 5.843 . . 1 . . . A 9 CFL H5 . 18427 1 57 . 1 1 9 9 CFL H6 H 1 7.027 . . 1 . . . A 9 CFL H6 . 18427 1 58 . 1 1 9 9 CFL HN41 H 1 8.652 . . 2 . . . A 9 CFL HN41 . 18427 1 59 . 1 1 9 9 CFL HN42 H 1 6.942 . . 2 . . . A 9 CFL HN42 . 18427 1 60 . 1 1 10 10 GFL H1' H 1 5.895 . . . . . . A 10 GFL H1' . 18427 1 61 . 1 1 10 10 GFL H2' H 1 5.570 . . . . . . A 10 GFL H2' . 18427 1 62 . 1 1 10 10 GFL H3' H 1 5.002 . . . . . . A 10 GFL H3' . 18427 1 63 . 1 1 10 10 GFL H4' H 1 4.037 . . . . . . A 10 GFL H4' . 18427 1 64 . 1 1 10 10 GFL H8 H 1 7.478 . . 1 . . . A 10 GFL H8 . 18427 1 65 . 1 1 10 10 GFL HN1 H 1 12.865 . . 1 . . . A 10 GFL HN1 . 18427 1 66 . 1 1 10 10 GFL F F 19 -118.578 . . . . . . A 10 GFL F . 18427 1 67 . 1 1 11 11 CFL H1' H 1 5.860 . . . . . . A 11 CFL H1' . 18427 1 68 . 1 1 11 11 CFL H2' H 1 5.419 . . . . . . A 11 CFL H2' . 18427 1 69 . 1 1 11 11 CFL H5 H 1 5.283 . . 1 . . . A 11 CFL H5 . 18427 1 70 . 1 1 11 11 CFL H6 H 1 7.143 . . 1 . . . A 11 CFL H6 . 18427 1 71 . 1 1 11 11 CFL HN41 H 1 8.663 . . 2 . . . A 11 CFL HN41 . 18427 1 72 . 1 1 11 11 CFL HN42 H 1 6.775 . . 2 . . . A 11 CFL HN42 . 18427 1 73 . 1 1 11 11 CFL F F 19 -117.822 . . . . . . A 11 CFL F . 18427 1 74 . 1 1 12 12 GFL H1' H 1 6.147 . . . . . . A 12 GFL H1' . 18427 1 75 . 1 1 12 12 GFL H2' H 1 5.133 . . . . . . A 12 GFL H2' . 18427 1 76 . 1 1 12 12 GFL H3' H 1 4.633 . . . . . . A 12 GFL H3' . 18427 1 77 . 1 1 12 12 GFL H4' H 1 4.034 . . . . . . A 12 GFL H4' . 18427 1 78 . 1 1 12 12 GFL H8 H 1 7.506 . . 1 . . . A 12 GFL H8 . 18427 1 79 . 1 1 12 12 GFL F F 19 -118.553 . . . . . . A 12 GFL F . 18427 1 stop_ save_