data_25669 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25669 _Entry.Title ; Solution structure of a self complementary Xylonucleic Acid duplex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-19 _Entry.Accession_date 2015-06-19 _Entry.Last_release_date 2015-07-21 _Entry.Original_release_date 2015-07-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 Mohitosh Maiti . . . . 25669 2 Munmun Maiti . . . . 25669 3 Eveline Lescrinier . . . . 25669 4 Piet Herdewijn . . . . 25669 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' . 25669 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID XNA . 25669 Xylo-RNA . 25669 XyloNA . 25669 'Xylonucleic acid' . 25669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 72 25669 '1H chemical shifts' 74 25669 '31P chemical shifts' 7 25669 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 . . 2016-08-16 2015-06-19 update BMRB 'update entry citation' 25669 1 . . 2015-07-21 2015-06-19 original author 'original release' 25669 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N4J 'BMRB Entry Tracking System' 25669 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25669 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26175047 _Citation.Full_citation . _Citation.Title ; Xylonucleic acid: synthesis, structure, and orthogonal pairing properties ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 15 _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 7189 _Citation.Page_last 7200 _Citation.Year 2015 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mohitosh Maiti . . . . 25669 1 2 Munmun Maiti . . . . 25669 1 3 Christine Knies . . . . 25669 1 4 Shrinivas Dumbre . . . . 25669 1 5 Eveline Lescrinier . . . . 25669 1 6 Helmut Rosemeyer . . . . 25669 1 7 Arnout Ceulemans . . . . 25669 1 8 Piet Herdewijn . . . . 25669 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25669 _Assembly.ID 1 _Assembly.Name 'self complementary Xylonucleic Acid 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 XNA_1 1 $XNA A . yes native no no . . . 25669 1 2 XNA_2 1 $XNA B . yes native no no . . . 25669 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_XNA _Entity.Sf_category entity _Entity.Sf_framecode XNA _Entity.Entry_ID 25669 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name XNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Synthetic polynucleotide sequence' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _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 . _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 . 8XG . 25669 1 2 . 8XU . 25669 1 3 . 8XG . 25669 1 4 . 8XU . 25669 1 5 . 8XA . 25669 1 6 . 8XC . 25669 1 7 . 8XA . 25669 1 8 . 8XC . 25669 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 . 8XG 1 1 25669 1 . 8XU 2 2 25669 1 . 8XG 3 3 25669 1 . 8XU 4 4 25669 1 . 8XA 5 5 25669 1 . 8XC 6 6 25669 1 . 8XA 7 7 25669 1 . 8XC 8 8 25669 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 25669 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $XNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . 'Synthetic construct' 25669 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 25669 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $XNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 25669 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_8XG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8XG _Chem_comp.Entry_ID 25669 _Chem_comp.ID 8XG _Chem_comp.Provenance PDB _Chem_comp.Name 2-amino-9-(beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 8XG _Chem_comp.PDB_code 8XG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-16 _Chem_comp.Modified_date 2015-07-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 8XG _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 20 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,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 . _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 H13 N5 O5' _Chem_comp.Formula_weight 283.241 _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 2N4J _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 ; InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5+,6-,9-/m1/s1 ; InChI InChI 1.03 25669 8XG NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 25669 8XG NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O SMILES CACTVS 3.385 25669 8XG NYHBQMYGNKIUIF-FTWQFJAYSA-N InChIKey InChI 1.03 25669 8XG OCC1OC(C(C1O)O)n2cnc3c2N=C(NC3=O)N SMILES ACDLabs 12.01 25669 8XG c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.6 25669 8XG c1nc2c(n1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25669 8XG 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-(beta-D-xylofuranosyl)-1,9-dihydro-6H-purin-6-one 'SYSTEMATIC NAME' ACDLabs 12.01 25669 8XG 2-azanyl-9-[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25669 8XG 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 O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 79.242 . 111.008 . -12.022 . -4.909 1.039 -1.610 1 . 25669 8XG C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 80.378 . 110.918 . -12.884 . -4.503 0.644 -0.298 2 . 25669 8XG C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 79.977 . 110.643 . -14.329 . -3.337 -0.341 -0.400 3 . 25669 8XG O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 81.130 . 110.507 . -15.161 . -2.152 0.323 -0.889 4 . 25669 8XG C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 80.969 . 109.340 . -15.966 . -1.027 -0.477 -0.488 5 . 25669 8XG N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 81.903 . 108.283 . -15.543 . 0.116 0.390 -0.191 6 . 25669 8XG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 82.674 . 107.520 . -16.379 . 1.435 0.025 -0.211 7 . 25669 8XG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 82.705 . 107.608 . -17.727 . 2.084 -1.114 -0.476 8 . 25669 8XG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 83.550 . 106.732 . -18.265 . 3.395 -1.179 -0.417 9 . 25669 8XG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 83.701 . 106.689 . -19.582 . 4.017 -2.370 -0.697 10 . 25669 8XG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 84.301 . 105.845 . -17.528 . 4.156 -0.097 -0.086 11 . 25669 8XG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 84.286 . 105.739 . -16.148 . 3.570 1.088 0.196 12 . 25669 8XG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 85.005 . 104.918 . -15.585 . 4.242 2.061 0.493 13 . 25669 8XG C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 83.386 . 106.669 . -15.566 . 2.160 1.171 0.136 14 . 25669 8XG N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 83.072 . 106.889 . -14.228 . 1.263 2.166 0.347 15 . 25669 8XG C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 82.196 . 107.847 . -14.283 . 0.060 1.710 0.151 16 . 25669 8XG C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 79.524 . 108.871 . -15.836 . -1.443 -1.248 0.780 17 . 25669 8XG O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 78.687 . 109.475 . -16.829 . -1.340 -2.657 0.564 18 . 25669 8XG C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 79.161 . 109.354 . -14.435 . -2.921 -0.842 1.006 19 . 25669 8XG O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 79.548 . 108.398 . -13.434 . -3.019 0.211 1.968 20 . 25669 8XG HO5' HO5' HO5' HO5' . H . . N 0 . . . 0 no no . . . . 79.531 . 111.179 . -11.133 . -5.647 1.665 -1.622 21 . 25669 8XG H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 81.026 . 110.101 . -12.534 . -4.188 1.523 0.264 22 . 25669 8XG H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 80.931 . 111.868 . -12.843 . -5.339 0.166 0.212 23 . 25669 8XG H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 79.356 . 111.479 . -14.685 . -3.601 -1.180 -1.044 24 . 25669 8XG H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 81.160 . 109.588 . -17.021 . -0.764 -1.179 -1.279 25 . 25669 8XG H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 83.181 . 107.313 . -20.166 . 3.489 -3.149 -0.934 26 . 25669 8XG H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 84.335 . 106.033 . -19.991 . 4.984 -2.433 -0.657 27 . 25669 8XG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 84.906 . 105.227 . -18.030 . 5.122 -0.179 -0.051 28 . 25669 8XG H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 81.735 . 108.266 . -13.400 . -0.846 2.289 0.246 29 . 25669 8XG H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 79.476 . 107.773 . -15.882 . -0.830 -0.946 1.629 30 . 25669 8XG HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 77.795 . 109.165 . -16.723 . -1.590 -3.192 1.330 31 . 25669 8XG H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 78.086 . 109.582 . -14.379 . -3.519 -1.701 1.310 32 . 25669 8XG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 79.310 . 108.725 . -12.574 . -3.925 0.500 2.144 33 . 25669 8XG 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 N2 C2 no N 1 . 25669 8XG 2 . DOUB C2 N3 no N 2 . 25669 8XG 3 . SING C2 N1 no N 3 . 25669 8XG 4 . SING N3 C4 no N 4 . 25669 8XG 5 . SING N1 C6 no N 5 . 25669 8XG 6 . SING O2' C2' no N 6 . 25669 8XG 7 . DOUB C4 C5 yes N 7 . 25669 8XG 8 . SING C4 N9 yes N 8 . 25669 8XG 9 . DOUB C6 O6 no N 9 . 25669 8XG 10 . SING C6 C5 no N 10 . 25669 8XG 11 . SING C1' C2' no N 11 . 25669 8XG 12 . SING C1' N9 no N 12 . 25669 8XG 13 . SING C1' O4' no N 13 . 25669 8XG 14 . SING C2' C3' no N 14 . 25669 8XG 15 . SING C5 N7 yes N 15 . 25669 8XG 16 . SING N9 C8 yes N 16 . 25669 8XG 17 . SING O4' C4' no N 17 . 25669 8XG 18 . SING C3' C4' no N 18 . 25669 8XG 19 . SING C3' O3' no N 19 . 25669 8XG 20 . SING C4' C5' no N 20 . 25669 8XG 21 . DOUB C8 N7 yes N 21 . 25669 8XG 22 . SING C5' O5' no N 22 . 25669 8XG 23 . SING O5' HO5' no N 23 . 25669 8XG 24 . SING C5' H5'' no N 24 . 25669 8XG 25 . SING C5' H5' no N 25 . 25669 8XG 26 . SING C4' H4' no N 26 . 25669 8XG 27 . SING C1' H1' no N 27 . 25669 8XG 28 . SING N2 H22 no N 28 . 25669 8XG 29 . SING N2 H21 no N 29 . 25669 8XG 30 . SING N1 H1 no N 30 . 25669 8XG 31 . SING C8 H8 no N 31 . 25669 8XG 32 . SING C2' H2' no N 32 . 25669 8XG 33 . SING O2' HO2' no N 33 . 25669 8XG 34 . SING C3' H3' no N 34 . 25669 8XG 35 . SING O3' H2 no N 35 . 25669 8XG stop_ save_ save_chem_comp_8XU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8XU _Chem_comp.Entry_ID 25669 _Chem_comp.ID 8XU _Chem_comp.Provenance PDB _Chem_comp.Name 1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 8XU _Chem_comp.PDB_code 8XU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-16 _Chem_comp.Modified_date 2015-07-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 8XU _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 . _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N4J _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' 1.7.6 25669 8XU 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' 1.7.6 25669 8XU DJJCXFVJDGTHFX-PXBUCIJWSA-N InChIKey InChI 1.03 25669 8XU ; 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 25669 8XU 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 3.385 25669 8XU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.385 25669 8XU P(=O)(O)(O)OCC2OC(N1C=CC(NC1=O)=O)C(C2O)O SMILES ACDLabs 12.01 25669 8XU 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-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione 'SYSTEMATIC NAME' ACDLabs 12.01 25669 8XU '[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25669 8XU 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 . . . . 78.668 . 107.071 . -13.170 . 4.155 0.864 0.130 1 . 25669 8XU OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 77.280 . 107.479 . -12.870 . 3.839 1.820 -0.954 2 . 25669 8XU OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 79.391 . 106.217 . -12.203 . 4.706 1.668 1.412 3 . 25669 8XU O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 78.691 . 106.347 . -14.613 . 2.824 0.054 0.536 4 . 25669 8XU C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 79.699 . 105.386 . -14.941 . 2.038 -0.676 -0.408 5 . 25669 8XU C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 79.825 . 105.178 . -16.449 . 0.851 -1.323 0.308 6 . 25669 8XU O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 81.194 . 105.162 . -16.836 . -0.083 -0.317 0.755 7 . 25669 8XU C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 81.447 . 103.998 . -17.614 . -1.349 -0.972 0.939 8 . 25669 8XU N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 82.335 . 103.078 . -16.877 . -2.439 -0.055 0.595 9 . 25669 8XU C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 82.294 . 103.026 . -15.516 . -3.442 0.174 1.496 10 . 25669 8XU C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 83.227 . 102.311 . -17.600 . -2.441 0.558 -0.603 11 . 25669 8XU O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 83.266 . 102.329 . -18.825 . -1.536 0.344 -1.387 12 . 25669 8XU N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 84.070 . 101.506 . -16.858 . -3.429 1.405 -0.945 13 . 25669 8XU C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 84.098 . 101.402 . -15.481 . -4.439 1.653 -0.087 14 . 25669 8XU O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 84.904 . 100.662 . -14.926 . -5.334 2.419 -0.395 15 . 25669 8XU C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 83.127 . 102.235 . -14.812 . -4.446 1.019 1.179 16 . 25669 8XU C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 80.118 . 103.329 . -17.947 . -1.374 -2.192 -0.002 17 . 25669 8XU O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 79.667 . 103.681 . -19.261 . -1.552 -3.397 0.746 18 . 25669 8XU C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 79.174 . 103.862 . -16.867 . 0.020 -2.180 -0.680 19 . 25669 8XU O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 79.073 . 102.954 . -15.762 . -0.043 -1.556 -1.964 20 . 25669 8XU O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 79.548 . 108.398 . -13.434 . 5.279 -0.171 -0.377 21 . 25669 8XU H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 78.827 . 106.029 . -11.462 . 5.508 2.180 1.240 22 . 25669 8XU H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 79.440 . 104.426 . -14.471 . 1.672 0.004 -1.178 23 . 25669 8XU H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 80.665 . 105.737 . -14.549 . 2.651 -1.450 -0.869 24 . 25669 8XU H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 79.303 . 106.001 . -16.958 . 1.194 -1.929 1.146 25 . 25669 8XU H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 81.935 . 104.284 . -18.558 . -1.452 -1.297 1.974 26 . 25669 8XU H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 81.575 . 103.635 . -14.988 . -3.431 -0.319 2.457 27 . 25669 8XU H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 84.723 . 100.945 . -17.367 . -3.415 1.838 -1.813 28 . 25669 8XU H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 83.068 . 102.224 . -13.734 . -5.245 1.208 1.881 29 . 25669 8XU H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 80.217 . 102.238 . -17.844 . -2.163 -2.084 -0.747 30 . 25669 8XU HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 78.839 . 103.250 . -19.438 . -1.576 -4.197 0.203 31 . 25669 8XU H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 78.185 . 104.061 . -17.306 . 0.422 -3.190 -0.760 32 . 25669 8XU H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 78.482 . 103.312 . -15.110 . -0.627 -2.004 -2.591 33 . 25669 8XU H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 78.997 . 109.167 . -13.343 . 5.536 -0.828 0.284 34 . 25669 8XU 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 O2' C2' no N 1 . 25669 8XU 2 . DOUB O2 C2 no N 2 . 25669 8XU 3 . SING C2' C1' no N 3 . 25669 8XU 4 . SING C2' C3' no N 4 . 25669 8XU 5 . SING C1' N1 no N 5 . 25669 8XU 6 . SING C1' O4' no N 6 . 25669 8XU 7 . SING C2 N1 no N 7 . 25669 8XU 8 . SING C2 N3 no N 8 . 25669 8XU 9 . SING N1 C6 no N 9 . 25669 8XU 10 . SING C3' C4' no N 10 . 25669 8XU 11 . SING C3' O3' no N 11 . 25669 8XU 12 . SING N3 C4 no N 12 . 25669 8XU 13 . SING O4' C4' no N 13 . 25669 8XU 14 . SING C4' C5' no N 14 . 25669 8XU 15 . DOUB C6 C5 no N 15 . 25669 8XU 16 . DOUB C4 O4 no N 16 . 25669 8XU 17 . SING C4 C5 no N 17 . 25669 8XU 18 . SING C5' O5' no N 18 . 25669 8XU 19 . SING O5' P no N 19 . 25669 8XU 20 . DOUB P OP1 no N 20 . 25669 8XU 21 . SING P OP2 no N 21 . 25669 8XU 22 . SING P O1 no N 22 . 25669 8XU 23 . SING OP2 H1 no N 23 . 25669 8XU 24 . SING C5' H5'' no N 24 . 25669 8XU 25 . SING C5' H5' no N 25 . 25669 8XU 26 . SING C4' H4' no N 26 . 25669 8XU 27 . SING C1' H1' no N 27 . 25669 8XU 28 . SING C6 H6 no N 28 . 25669 8XU 29 . SING N3 H3 no N 29 . 25669 8XU 30 . SING C5 H5 no N 30 . 25669 8XU 31 . SING C2' H2' no N 31 . 25669 8XU 32 . SING O2' HO2' no N 32 . 25669 8XU 33 . SING C3' H3' no N 33 . 25669 8XU 34 . SING O3' H2 no N 34 . 25669 8XU 35 . SING O1 H4 no N 35 . 25669 8XU stop_ save_ save_chem_comp_8XA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8XA _Chem_comp.Entry_ID 25669 _Chem_comp.ID 8XA _Chem_comp.Provenance PDB _Chem_comp.Name 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 8XA _Chem_comp.PDB_code 8XA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-16 _Chem_comp.Modified_date 2015-07-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 8XA _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 . _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 2N4J _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 ; 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 25669 8XA Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 25669 8XA Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 25669 8XA P(OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(O)(O)=O SMILES ACDLabs 12.01 25669 8XA UDMBCSSLTHHNCD-GAWUUDPSSA-N InChIKey InChI 1.03 25669 8XA c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 25669 8XA 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' 1.7.6 25669 8XA 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 9-(5-O-phosphono-beta-D-xylofuranosyl)-9H-purin-6-amine 'SYSTEMATIC NAME' ACDLabs 12.01 25669 8XA '[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25669 8XA 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 . . . . 78.203 . 81.482 . -21.755 . 4.838 0.947 0.196 1 . 25669 8XA OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 78.035 . 81.874 . -23.170 . 4.742 1.571 -1.143 2 . 25669 8XA OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 77.076 . 81.662 . -20.819 . 5.184 2.077 1.290 3 . 25669 8XA O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 78.670 . 79.941 . -21.703 . 3.434 0.253 0.567 4 . 25669 8XA C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 79.401 . 79.446 . -20.582 . 2.801 -0.718 -0.269 5 . 25669 8XA C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 80.804 . 79.001 . -20.975 . 1.490 -1.170 0.377 6 . 25669 8XA O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 81.767 . 79.645 . -20.154 . 0.519 -0.102 0.345 7 . 25669 8XA C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 82.674 . 78.675 . -19.637 . -0.763 -0.748 0.497 8 . 25669 8XA N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 82.534 . 78.568 . -18.174 . -1.835 0.120 0.003 9 . 25669 8XA C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 83.426 . 77.977 . -17.308 . -3.154 0.075 0.377 10 . 25669 8XA N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 84.594 . 77.386 . -17.630 . -3.867 -0.671 1.214 11 . 25669 8XA C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 85.214 . 76.920 . -16.548 . -5.159 -0.466 1.362 12 . 25669 8XA N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 84.789 . 76.994 . -15.286 . -5.808 0.474 0.698 13 . 25669 8XA C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 83.621 . 77.589 . -14.996 . -5.178 1.269 -0.162 14 . 25669 8XA N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 83.227 . 77.657 . -13.727 . -5.867 2.250 -0.852 15 . 25669 8XA C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 82.884 . 78.117 . -16.061 . -3.798 1.089 -0.352 16 . 25669 8XA N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 81.665 . 78.787 . -16.123 . -2.856 1.689 -1.120 17 . 25669 8XA C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 81.523 . 79.025 . -17.393 . -1.702 1.125 -0.909 18 . 25669 8XA C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 82.388 . 77.336 . -20.306 . -0.666 -2.026 -0.365 19 . 25669 8XA O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 83.299 . 77.082 . -21.383 . -1.348 -3.111 0.268 20 . 25669 8XA C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 80.955 . 77.491 . -20.819 . 0.850 -2.310 -0.446 21 . 25669 8XA O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 79.990 . 76.962 . -19.893 . 1.298 -2.261 -1.802 22 . 25669 8XA O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 79.496 . 82.242 . -21.154 . 6.002 -0.165 0.188 23 . 25669 8XA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 76.335 . 82.034 . -21.283 . 6.018 2.538 1.130 24 . 25669 8XA H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 79.478 . 80.242 . -19.827 . 2.593 -0.278 -1.244 25 . 25669 8XA H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 78.861 . 78.588 . -20.156 . 3.461 -1.577 -0.392 26 . 25669 8XA H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 80.973 . 79.263 . -22.030 . 1.665 -1.495 1.403 27 . 25669 8XA H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 83.707 . 78.969 . -19.877 . -0.936 -1.006 1.542 28 . 25669 8XA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 86.163 . 76.430 . -16.709 . -5.709 -1.090 2.050 29 . 25669 8XA H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 83.911 . 77.223 . -13.141 . -6.820 2.365 -0.712 30 . 25669 8XA H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 83.121 . 78.615 . -13.462 . -5.397 2.825 -1.477 31 . 25669 8XA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 80.667 . 79.546 . -17.795 . -0.777 1.410 -1.387 32 . 25669 8XA H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 82.428 . 76.531 . -19.557 . -1.075 -1.848 -1.360 33 . 25669 8XA HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 84.180 . 76.990 . -21.039 . -1.319 -3.939 -0.231 34 . 25669 8XA H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 80.861 . 77.007 . -21.802 . 1.082 -3.279 -0.002 35 . 25669 8XA H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 80.107 . 76.022 . -19.815 . 0.927 -2.954 -2.365 36 . 25669 8XA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 79.886 . 82.786 . -21.828 . 6.121 -0.616 1.035 37 . 25669 8XA 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 OP1 P no N 1 . 25669 8XA 2 . SING P O5' no N 2 . 25669 8XA 3 . SING P OP2 no N 3 . 25669 8XA 4 . SING O5' C5' no N 4 . 25669 8XA 5 . SING O2' C2' no N 5 . 25669 8XA 6 . SING C4' C3' no N 6 . 25669 8XA 7 . SING C4' C5' no N 7 . 25669 8XA 8 . SING C4' O4' no N 8 . 25669 8XA 9 . SING C3' C2' no N 9 . 25669 8XA 10 . SING C3' O3' no N 10 . 25669 8XA 11 . SING C2' C1' no N 11 . 25669 8XA 12 . SING O4' C1' no N 12 . 25669 8XA 13 . SING C1' N9 no N 13 . 25669 8XA 14 . SING N9 C8 yes N 14 . 25669 8XA 15 . SING N9 C4 yes N 15 . 25669 8XA 16 . DOUB N3 C4 yes N 16 . 25669 8XA 17 . SING N3 C2 yes N 17 . 25669 8XA 18 . DOUB C8 N7 yes N 18 . 25669 8XA 19 . SING C4 C5 yes N 19 . 25669 8XA 20 . DOUB C2 N1 yes N 20 . 25669 8XA 21 . SING N7 C5 yes N 21 . 25669 8XA 22 . DOUB C5 C6 yes N 22 . 25669 8XA 23 . SING N1 C6 yes N 23 . 25669 8XA 24 . SING C6 N6 no N 24 . 25669 8XA 25 . SING P O1 no N 25 . 25669 8XA 26 . SING OP2 H1 no N 26 . 25669 8XA 27 . SING C5' H5' no N 27 . 25669 8XA 28 . SING C5' H5'' no N 28 . 25669 8XA 29 . SING C4' H4' no N 29 . 25669 8XA 30 . SING C1' H1' no N 30 . 25669 8XA 31 . SING C2 H2 no N 31 . 25669 8XA 32 . SING N6 H61 no N 32 . 25669 8XA 33 . SING N6 H62 no N 33 . 25669 8XA 34 . SING C8 H8 no N 34 . 25669 8XA 35 . SING C2' H2' no N 35 . 25669 8XA 36 . SING O2' HO2' no N 36 . 25669 8XA 37 . SING C3' H3' no N 37 . 25669 8XA 38 . SING O3' H3 no N 38 . 25669 8XA 39 . SING O1 H4 no N 39 . 25669 8XA stop_ save_ save_chem_comp_8XC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8XC _Chem_comp.Entry_ID 25669 _Chem_comp.ID 8XC _Chem_comp.Provenance PDB _Chem_comp.Name 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 8XC _Chem_comp.PDB_code 8XC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-07-16 _Chem_comp.Modified_date 2015-07-16 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 8XC _Chem_comp.Number_atoms_all 35 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(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 . _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 H14 N3 O8 P' _Chem_comp.Formula_weight 323.197 _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 2N4J _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)O SMILES 'OpenEye OEToolkits' 1.7.6 25669 8XC C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25669 8XC IERHLVCPSMICTF-PXBUCIJWSA-N InChIKey InChI 1.03 25669 8XC ; InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1 ; InChI InChI 1.03 25669 8XC NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.385 25669 8XC NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O SMILES CACTVS 3.385 25669 8XC P(OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)(O)(O)=O SMILES ACDLabs 12.01 25669 8XC 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 4-amino-1-(5-O-phosphono-beta-D-xylofuranosyl)pyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 12.01 25669 8XC '[(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25669 8XC 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 . . . . 78.992 . 75.769 . -20.332 . 4.169 0.937 0.071 1 . 25669 8XC OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 78.907 . 75.742 . -21.808 . 3.923 1.607 -1.226 2 . 25669 8XC OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 77.750 . 75.874 . -19.539 . 4.612 2.032 1.164 3 . 25669 8XC O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 79.805 . 74.463 . -19.840 . 2.822 0.205 0.560 4 . 25669 8XC C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 80.778 . 74.583 . -18.803 . 2.118 -0.747 -0.241 5 . 25669 8XC C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 82.159 . 74.133 . -19.262 . 0.888 -1.245 0.522 6 . 25669 8XC O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 83.170 . 74.821 . -18.531 . -0.096 -0.193 0.632 7 . 25669 8XC C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 84.039 . 73.857 . -17.951 . -1.346 -0.868 0.894 8 . 25669 8XC N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 83.769 . 73.731 . -16.500 . -2.475 -0.001 0.548 9 . 25669 8XC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 82.790 . 74.476 . -15.904 . -3.448 0.245 1.470 10 . 25669 8XC C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 84.550 . 72.850 . -15.771 . -2.543 0.553 -0.677 11 . 25669 8XC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 85.416 . 72.178 . -16.327 . -1.661 0.325 -1.488 12 . 25669 8XC N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 84.325 . 72.744 . -14.433 . -3.558 1.345 -1.018 13 . 25669 8XC C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 83.374 . 73.468 . -13.834 . -4.531 1.608 -0.155 14 . 25669 8XC N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . 83.191 . 73.343 . -12.523 . -5.574 2.428 -0.518 15 . 25669 8XC C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 82.561 . 74.376 . -14.580 . -4.486 1.048 1.138 16 . 25669 8XC C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 83.811 . 72.532 . -18.676 . -1.322 -2.112 -0.022 17 . 25669 8XC O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 84.644 . 72.417 . -19.838 . -1.919 -3.230 0.638 18 . 25669 8XC C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 82.338 . 72.629 . -19.054 . 0.181 -2.366 -0.272 19 . 25669 8XC O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 81.502 . 72.139 . -17.996 . 0.482 -2.259 -1.665 20 . 25669 8XC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 79.990 . 76.962 . -19.893 . 5.340 -0.154 -0.102 21 . 25669 8XC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 77.003 . 75.913 . -20.124 . 5.419 2.514 0.934 22 . 25669 8XC H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 80.834 . 75.636 . -18.488 . 1.801 -0.275 -1.171 23 . 25669 8XC H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 80.467 . 73.961 . -17.950 . 2.772 -1.589 -0.465 24 . 25669 8XC H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 82.259 . 74.351 . -20.335 . 1.175 -1.603 1.510 25 . 25669 8XC H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 85.086 . 74.160 . -18.098 . -1.404 -1.166 1.941 26 . 25669 8XC H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 82.194 . 75.151 . -16.500 . -3.391 -0.196 2.454 27 . 25669 8XC H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 83.762 . 72.713 . -11.996 . -5.601 2.815 -1.407 28 . 25669 8XC H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 82.483 . 73.879 . -12.064 . -6.284 2.619 0.115 29 . 25669 8XC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 81.791 . 74.961 . -14.100 . -5.268 1.257 1.854 30 . 25669 8XC H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 83.969 . 71.692 . -17.984 . -1.836 -1.905 -0.961 31 . 25669 8XC HO2' HO2' HO2' HO2' . H . . N 0 . . . 0 no no . . . . 85.554 . 72.359 . -19.571 . -1.931 -4.039 0.108 32 . 25669 8XC H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 82.152 . 72.092 . -19.996 . 0.472 -3.345 0.108 33 . 25669 8XC HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 81.637 . 71.204 . -17.893 . 0.063 -2.938 -2.211 34 . 25669 8XC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 80.318 . 77.402 . -20.668 . 5.555 -0.632 0.710 35 . 25669 8XC 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 OP1 P no N 1 . 25669 8XC 2 . SING P O5' no N 2 . 25669 8XC 3 . SING P OP2 no N 3 . 25669 8XC 4 . SING O5' C5' no N 4 . 25669 8XC 5 . SING O2' C2' no N 5 . 25669 8XC 6 . SING C4' C3' no N 6 . 25669 8XC 7 . SING C4' C5' no N 7 . 25669 8XC 8 . SING C4' O4' no N 8 . 25669 8XC 9 . SING C3' C2' no N 9 . 25669 8XC 10 . SING C3' O3' no N 10 . 25669 8XC 11 . SING C2' C1' no N 11 . 25669 8XC 12 . SING O4' C1' no N 12 . 25669 8XC 13 . SING C1' N1 no N 13 . 25669 8XC 14 . SING N1 C6 no N 14 . 25669 8XC 15 . SING N1 C2 no N 15 . 25669 8XC 16 . DOUB O2 C2 no N 16 . 25669 8XC 17 . DOUB C6 C5 no N 17 . 25669 8XC 18 . SING C2 N3 no N 18 . 25669 8XC 19 . SING C5 C4 no N 19 . 25669 8XC 20 . DOUB N3 C4 no N 20 . 25669 8XC 21 . SING C4 N4 no N 21 . 25669 8XC 22 . SING P O1 no N 22 . 25669 8XC 23 . SING OP2 H1 no N 23 . 25669 8XC 24 . SING C5' H5'' no N 24 . 25669 8XC 25 . SING C5' H5' no N 25 . 25669 8XC 26 . SING C4' H4' no N 26 . 25669 8XC 27 . SING C1' H1' no N 27 . 25669 8XC 28 . SING C6 H6 no N 28 . 25669 8XC 29 . SING N4 H41 no N 29 . 25669 8XC 30 . SING N4 H42 no N 30 . 25669 8XC 31 . SING C5 H5 no N 31 . 25669 8XC 32 . SING C2' H2' no N 32 . 25669 8XC 33 . SING O2' HO2' no N 33 . 25669 8XC 34 . SING C3' H3' no N 34 . 25669 8XC 35 . SING O3' HO3' no N 35 . 25669 8XC 36 . SING O1 H2 no N 36 . 25669 8XC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25669 _Sample.ID 1 _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 XNA 'natural abundance' . . 1 $XNA . . 1.5 . . mM . . . . 25669 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25669 _Sample.ID 2 _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 XNA 'natural abundance' . . 1 $XNA . . 1.5 . . mM . . . . 25669 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 25669 _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 pH 7.2 . pH 25669 1 pressure 1 . atm 25669 1 temperature 283 . K 25669 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25669 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25669 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25669 1 processing 25669 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25669 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25669 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25669 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25669 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25669 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25669 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 25669 _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 25669 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25669 _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 . . . 25669 1 2 spectrometer_2 Bruker Avance . 500 . . . 25669 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 25669 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 6 '2D 1H-13C HMBC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25669 1 8 '2D 1H-31P COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25669 1 9 '31P Dec. 2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25669 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 25669 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.00 external direct 0.251449530 . . . . . 25669 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 25669 1 P 31 'phosphoric acid (85%)' P . . . . ppm 0.00 external direct 0.404808636 . . . . . 25669 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 25669 _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 . _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 DQF-COSY' . . . 25669 1 2 '2D 1H-1H TOCSY' . . . 25669 1 3 '2D 1H-1H NOESY' . . . 25669 1 4 '2D 1H-13C HSQC aliphatic' . . . 25669 1 5 '2D 1H-13C HSQC aromatic' . . . 25669 1 6 '2D 1H-13C HMBC aromatic' . . . 25669 1 7 '2D 1H-1H NOESY' . . . 25669 1 8 '2D 1H-31P COSY' . . . 25669 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CARA . . 25669 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 8XG C1' C 13 92.397 0.3 . 1 . . . A 1 8XG C1' . 25669 1 2 . 1 1 1 1 8XG C2' C 13 79.271 0.3 . 1 . . . A 1 8XG C2' . 25669 1 3 . 1 1 1 1 8XG C3' C 13 79.855 0.3 . 1 . . . A 1 8XG C3' . 25669 1 4 . 1 1 1 1 8XG C4 C 13 152.073 0.3 . 1 . . . A 1 8XG C4 . 25669 1 5 . 1 1 1 1 8XG C4' C 13 85.605 0.3 . 1 . . . A 1 8XG C4' . 25669 1 6 . 1 1 1 1 8XG C5 C 13 117.46 0.3 . 1 . . . A 1 8XG C5 . 25669 1 7 . 1 1 1 1 8XG C5' C 13 60.987 0.3 . 1 . . . A 1 8XG C5' . 25669 1 8 . 1 1 1 1 8XG C8 C 13 138.2 0.3 . 1 . . . A 1 8XG C8 . 25669 1 9 . 1 1 1 1 8XG H1 H 1 13.368 0.02 . 1 . . . A 1 8XG H1 . 25669 1 10 . 1 1 1 1 8XG H1' H 1 6.023 0.02 . 1 . . . A 1 8XG H1' . 25669 1 11 . 1 1 1 1 8XG H2' H 1 4.623 0.02 . 1 . . . A 1 8XG H2' . 25669 1 12 . 1 1 1 1 8XG H3' H 1 4.69 0.02 . 1 . . . A 1 8XG H3' . 25669 1 13 . 1 1 1 1 8XG H4' H 1 4.685 0.02 . 1 . . . A 1 8XG H4' . 25669 1 14 . 1 1 1 1 8XG H5' H 1 4.12 0.02 . 1 . . . A 1 8XG H5' . 25669 1 15 . 1 1 1 1 8XG H5'' H 1 4.114 0.02 . 1 . . . A 1 8XG H5'' . 25669 1 16 . 1 1 1 1 8XG H8 H 1 7.944 0.02 . 1 . . . A 1 8XG H8 . 25669 1 17 . 1 1 2 2 8XU C1' C 13 93.449 0.3 . 1 . . . A 2 8XU C1' . 25669 1 18 . 1 1 2 2 8XU C2 C 13 152.146 0.3 . 1 . . . A 2 8XU C2 . 25669 1 19 . 1 1 2 2 8XU C2' C 13 78.612 0.3 . 1 . . . A 2 8XU C2' . 25669 1 20 . 1 1 2 2 8XU C3' C 13 79.161 0.3 . 1 . . . A 2 8XU C3' . 25669 1 21 . 1 1 2 2 8XU C4 C 13 169.208 0.3 . 1 . . . A 2 8XU C4 . 25669 1 22 . 1 1 2 2 8XU C4' C 13 83.537 0.3 . 1 . . . A 2 8XU C4' . 25669 1 23 . 1 1 2 2 8XU C5 C 13 102.116 0.3 . 1 . . . A 2 8XU C5 . 25669 1 24 . 1 1 2 2 8XU C5' C 13 62.107 0.3 . 1 . . . A 2 8XU C5' . 25669 1 25 . 1 1 2 2 8XU C6 C 13 142.774 0.3 . 1 . . . A 2 8XU C6 . 25669 1 26 . 1 1 2 2 8XU H1' H 1 5.825 0.02 . 1 . . . A 2 8XU H1' . 25669 1 27 . 1 1 2 2 8XU H2' H 1 4.654 0.02 . 1 . . . A 2 8XU H2' . 25669 1 28 . 1 1 2 2 8XU H3 H 1 14.011 0.02 . 1 . . . A 2 8XU H3 . 25669 1 29 . 1 1 2 2 8XU H3' H 1 4.539 0.02 . 1 . . . A 2 8XU H3' . 25669 1 30 . 1 1 2 2 8XU H4' H 1 4.332 0.02 . 1 . . . A 2 8XU H4' . 25669 1 31 . 1 1 2 2 8XU H5 H 1 5.866 0.02 . 1 . . . A 2 8XU H5 . 25669 1 32 . 1 1 2 2 8XU H5' H 1 4.021 0.02 . 1 . . . A 2 8XU H5' . 25669 1 33 . 1 1 2 2 8XU H5'' H 1 2.94 0.02 . 1 . . . A 2 8XU H5'' . 25669 1 34 . 1 1 2 2 8XU H6 H 1 7.523 0.02 . 1 . . . A 2 8XU H6 . 25669 1 35 . 1 1 2 2 8XU P P 31 -0.705 0.03 . 1 . . . A 2 8XU P . 25669 1 36 . 1 1 3 3 8XG C1' C 13 92.51 0.3 . 1 . . . A 3 8XG C1' . 25669 1 37 . 1 1 3 3 8XG C2' C 13 79.182 0.3 . 1 . . . A 3 8XG C2' . 25669 1 38 . 1 1 3 3 8XG C3' C 13 79.385 0.3 . 1 . . . A 3 8XG C3' . 25669 1 39 . 1 1 3 3 8XG C4 C 13 150.645 0.3 . 1 . . . A 3 8XG C4 . 25669 1 40 . 1 1 3 3 8XG C4' C 13 85.246 0.3 . 1 . . . A 3 8XG C4' . 25669 1 41 . 1 1 3 3 8XG C5 C 13 116.961 0.3 . 1 . . . A 3 8XG C5 . 25669 1 42 . 1 1 3 3 8XG C5' C 13 64.378 0.3 . 1 . . . A 3 8XG C5' . 25669 1 43 . 1 1 3 3 8XG C8 C 13 137.351 0.3 . 1 . . . A 3 8XG C8 . 25669 1 44 . 1 1 3 3 8XG H1 H 1 13.128 0.02 . 1 . . . A 3 8XG H1 . 25669 1 45 . 1 1 3 3 8XG H1' H 1 5.713 0.02 . 1 . . . A 3 8XG H1' . 25669 1 46 . 1 1 3 3 8XG H2' H 1 4.277 0.02 . 1 . . . A 3 8XG H2' . 25669 1 47 . 1 1 3 3 8XG H21 H 1 8.802 0.02 . 1 . . . A 3 8XG H21 . 25669 1 48 . 1 1 3 3 8XG H22 H 1 8.812 0.02 . 1 . . . A 3 8XG H22 . 25669 1 49 . 1 1 3 3 8XG H3' H 1 4.583 0.02 . 1 . . . A 3 8XG H3' . 25669 1 50 . 1 1 3 3 8XG H4' H 1 4.621 0.02 . 1 . . . A 3 8XG H4' . 25669 1 51 . 1 1 3 3 8XG H5' H 1 4.269 0.02 . 1 . . . A 3 8XG H5' . 25669 1 52 . 1 1 3 3 8XG H5'' H 1 4.01 0.02 . 1 . . . A 3 8XG H5'' . 25669 1 53 . 1 1 3 3 8XG H8 H 1 7.623 0.02 . 1 . . . A 3 8XG H8 . 25669 1 54 . 1 1 3 3 8XG P P 31 0.23 0.03 . 1 . . . A 3 8XG P . 25669 1 55 . 1 1 4 4 8XU C1' C 13 93.336 0.3 . 1 . . . A 4 8XU C1' . 25669 1 56 . 1 1 4 4 8XU C2 C 13 151.887 0.3 . 1 . . . A 4 8XU C2 . 25669 1 57 . 1 1 4 4 8XU C2' C 13 79.258 0.3 . 1 . . . A 4 8XU C2' . 25669 1 58 . 1 1 4 4 8XU C3' C 13 78.562 0.3 . 1 . . . A 4 8XU C3' . 25669 1 59 . 1 1 4 4 8XU C4 C 13 169.24 0.3 . 1 . . . A 4 8XU C4 . 25669 1 60 . 1 1 4 4 8XU C4' C 13 83.073 0.3 . 1 . . . A 4 8XU C4' . 25669 1 61 . 1 1 4 4 8XU C5 C 13 101.921 0.3 . 1 . . . A 4 8XU C5 . 25669 1 62 . 1 1 4 4 8XU C5' C 13 60.763 0.3 . 1 . . . A 4 8XU C5' . 25669 1 63 . 1 1 4 4 8XU C6 C 13 142.602 0.3 . 1 . . . A 4 8XU C6 . 25669 1 64 . 1 1 4 4 8XU H1' H 1 5.568 0.02 . 1 . . . A 4 8XU H1' . 25669 1 65 . 1 1 4 4 8XU H2' H 1 4.633 0.02 . 1 . . . A 4 8XU H2' . 25669 1 66 . 1 1 4 4 8XU H3 H 1 14.163 0.02 . 1 . . . A 4 8XU H3 . 25669 1 67 . 1 1 4 4 8XU H3' H 1 4.442 0.02 . 1 . . . A 4 8XU H3' . 25669 1 68 . 1 1 4 4 8XU H4' H 1 4.136 0.02 . 1 . . . A 4 8XU H4' . 25669 1 69 . 1 1 4 4 8XU H5 H 1 5.795 0.02 . 1 . . . A 4 8XU H5 . 25669 1 70 . 1 1 4 4 8XU H5' H 1 3.763 0.02 . 1 . . . A 4 8XU H5' . 25669 1 71 . 1 1 4 4 8XU H5'' H 1 2.276 0.02 . 1 . . . A 4 8XU H5'' . 25669 1 72 . 1 1 4 4 8XU H6 H 1 7.277 0.02 . 1 . . . A 4 8XU H6 . 25669 1 73 . 1 1 4 4 8XU P P 31 -1.332 0.03 . 1 . . . A 4 8XU P . 25669 1 74 . 1 1 5 5 8XA C1' C 13 92.753 0.3 . 1 . . . A 5 8XA C1' . 25669 1 75 . 1 1 5 5 8XA C2 C 13 151.619 0.3 . 1 . . . A 5 8XA C2 . 25669 1 76 . 1 1 5 5 8XA C2' C 13 79.179 0.3 . 1 . . . A 5 8XA C2' . 25669 1 77 . 1 1 5 5 8XA C3' C 13 79.624 0.3 . 1 . . . A 5 8XA C3' . 25669 1 78 . 1 1 5 5 8XA C4 C 13 147.55 0.3 . 1 . . . A 5 8XA C4 . 25669 1 79 . 1 1 5 5 8XA C4' C 13 85.26 0.3 . 1 . . . A 5 8XA C4' . 25669 1 80 . 1 1 5 5 8XA C5 C 13 119.665 0.3 . 1 . . . A 5 8XA C5 . 25669 1 81 . 1 1 5 5 8XA C5' C 13 64.415 0.3 . 1 . . . A 5 8XA C5' . 25669 1 82 . 1 1 5 5 8XA C6 C 13 156.247 0.3 . 1 . . . A 5 8XA C6 . 25669 1 83 . 1 1 5 5 8XA C8 C 13 139.987 0.3 . 1 . . . A 5 8XA C8 . 25669 1 84 . 1 1 5 5 8XA H1' H 1 5.953 0.02 . 1 . . . A 5 8XA H1' . 25669 1 85 . 1 1 5 5 8XA H2 H 1 7.953 0.02 . 1 . . . A 5 8XA H2 . 25669 1 86 . 1 1 5 5 8XA H2' H 1 4.358 0.02 . 1 . . . A 5 8XA H2' . 25669 1 87 . 1 1 5 5 8XA H3' H 1 4.591 0.02 . 1 . . . A 5 8XA H3' . 25669 1 88 . 1 1 5 5 8XA H4' H 1 4.668 0.02 . 1 . . . A 5 8XA H4' . 25669 1 89 . 1 1 5 5 8XA H5' H 1 4.249 0.02 . 1 . . . A 5 8XA H5' . 25669 1 90 . 1 1 5 5 8XA H5'' H 1 4.025 0.02 . 1 . . . A 5 8XA H5'' . 25669 1 91 . 1 1 5 5 8XA H61 H 1 7.684 0.02 . 1 . . . A 5 8XA H61 . 25669 1 92 . 1 1 5 5 8XA H62 H 1 6.71 0.02 . 1 . . . A 5 8XA H62 . 25669 1 93 . 1 1 5 5 8XA H8 H 1 7.972 0.02 . 1 . . . A 5 8XA H8 . 25669 1 94 . 1 1 5 5 8XA P P 31 0.497 0.03 . 1 . . . A 5 8XA P . 25669 1 95 . 1 1 6 6 8XC C1' C 13 93.449 0.3 . 1 . . . A 6 8XC C1' . 25669 1 96 . 1 1 6 6 8XC C2 C 13 158.232 0.3 . 1 . . . A 6 8XC C2 . 25669 1 97 . 1 1 6 6 8XC C2' C 13 78.921 0.3 . 1 . . . A 6 8XC C2' . 25669 1 98 . 1 1 6 6 8XC C3' C 13 78.562 0.3 . 1 . . . A 6 8XC C3' . 25669 1 99 . 1 1 6 6 8XC C4 C 13 167.597 0.3 . 1 . . . A 6 8XC C4 . 25669 1 100 . 1 1 6 6 8XC C4' C 13 82.721 0.3 . 1 . . . A 6 8XC C4' . 25669 1 101 . 1 1 6 6 8XC C5 C 13 96.106 0.3 . 1 . . . A 6 8XC C5 . 25669 1 102 . 1 1 6 6 8XC C5' C 13 61.212 0.3 . 1 . . . A 6 8XC C5' . 25669 1 103 . 1 1 6 6 8XC C6 C 13 142.248 0.3 . 1 . . . A 6 8XC C6 . 25669 1 104 . 1 1 6 6 8XC H1' H 1 5.224 0.02 . 1 . . . A 6 8XC H1' . 25669 1 105 . 1 1 6 6 8XC H2' H 1 4.466 0.02 . 1 . . . A 6 8XC H2' . 25669 1 106 . 1 1 6 6 8XC H3' H 1 4.323 0.02 . 1 . . . A 6 8XC H3' . 25669 1 107 . 1 1 6 6 8XC H4' H 1 3.907 0.02 . 1 . . . A 6 8XC H4' . 25669 1 108 . 1 1 6 6 8XC H41 H 1 8.302 0.02 . 1 . . . A 6 8XC H41 . 25669 1 109 . 1 1 6 6 8XC H42 H 1 7.103 0.02 . 1 . . . A 6 8XC H42 . 25669 1 110 . 1 1 6 6 8XC H5 H 1 5.881 0.02 . 1 . . . A 6 8XC H5 . 25669 1 111 . 1 1 6 6 8XC H5' H 1 3.65 0.02 . 1 . . . A 6 8XC H5' . 25669 1 112 . 1 1 6 6 8XC H5'' H 1 2.135 0.02 . 1 . . . A 6 8XC H5'' . 25669 1 113 . 1 1 6 6 8XC H6 H 1 7.107 0.02 . 1 . . . A 6 8XC H6 . 25669 1 114 . 1 1 6 6 8XC P P 31 -1.094 0.03 . 1 . . . A 6 8XC P . 25669 1 115 . 1 1 7 7 8XA C1' C 13 92.874 0.3 . 1 . . . A 7 8XA C1' . 25669 1 116 . 1 1 7 7 8XA C2 C 13 151.779 0.3 . 1 . . . A 7 8XA C2 . 25669 1 117 . 1 1 7 7 8XA C2' C 13 79.181 0.3 . 1 . . . A 7 8XA C2' . 25669 1 118 . 1 1 7 7 8XA C3' C 13 79.621 0.3 . 1 . . . A 7 8XA C3' . 25669 1 119 . 1 1 7 7 8XA C4 C 13 147.899 0.3 . 1 . . . A 7 8XA C4 . 25669 1 120 . 1 1 7 7 8XA C4' C 13 84.78 0.3 . 1 . . . A 7 8XA C4' . 25669 1 121 . 1 1 7 7 8XA C5 C 13 119.761 0.3 . 1 . . . A 7 8XA C5 . 25669 1 122 . 1 1 7 7 8XA C5' C 13 64.032 0.3 . 1 . . . A 7 8XA C5' . 25669 1 123 . 1 1 7 7 8XA C6 C 13 156.477 0.3 . 1 . . . A 7 8XA C6 . 25669 1 124 . 1 1 7 7 8XA C8 C 13 140.217 0.3 . 1 . . . A 7 8XA C8 . 25669 1 125 . 1 1 7 7 8XA H1' H 1 6.12 0.02 . 1 . . . A 7 8XA H1' . 25669 1 126 . 1 1 7 7 8XA H2 H 1 8.079 0.02 . 1 . . . A 7 8XA H2 . 25669 1 127 . 1 1 7 7 8XA H2' H 1 4.581 0.02 . 1 . . . A 7 8XA H2' . 25669 1 128 . 1 1 7 7 8XA H3' H 1 4.559 0.02 . 1 . . . A 7 8XA H3' . 25669 1 129 . 1 1 7 7 8XA H4' H 1 4.587 0.02 . 1 . . . A 7 8XA H4' . 25669 1 130 . 1 1 7 7 8XA H5' H 1 4.191 0.02 . 1 . . . A 7 8XA H5' . 25669 1 131 . 1 1 7 7 8XA H5'' H 1 3.807 0.02 . 1 . . . A 7 8XA H5'' . 25669 1 132 . 1 1 7 7 8XA H8 H 1 7.924 0.02 . 1 . . . A 7 8XA H8 . 25669 1 133 . 1 1 7 7 8XA P P 31 0.039 0.03 . 1 . . . A 7 8XA P . 25669 1 134 . 1 1 8 8 8XC C1' C 13 93.798 0.3 . 1 . . . A 8 8XC C1' . 25669 1 135 . 1 1 8 8 8XC C2 C 13 158.64 0.3 . 1 . . . A 8 8XC C2 . 25669 1 136 . 1 1 8 8 8XC C2' C 13 80.759 0.3 . 1 . . . A 8 8XC C2' . 25669 1 137 . 1 1 8 8 8XC C3' C 13 77.043 0.3 . 1 . . . A 8 8XC C3' . 25669 1 138 . 1 1 8 8 8XC C4 C 13 167.871 0.3 . 1 . . . A 8 8XC C4 . 25669 1 139 . 1 1 8 8 8XC C4' C 13 84.213 0.3 . 1 . . . A 8 8XC C4' . 25669 1 140 . 1 1 8 8 8XC C5 C 13 96.139 0.3 . 1 . . . A 8 8XC C5 . 25669 1 141 . 1 1 8 8 8XC C5' C 13 63.561 0.3 . 1 . . . A 8 8XC C5' . 25669 1 142 . 1 1 8 8 8XC C6 C 13 142.575 0.3 . 1 . . . A 8 8XC C6 . 25669 1 143 . 1 1 8 8 8XC H1' H 1 5.239 0.02 . 1 . . . A 8 8XC H1' . 25669 1 144 . 1 1 8 8 8XC H2' H 1 4.273 0.02 . 1 . . . A 8 8XC H2' . 25669 1 145 . 1 1 8 8 8XC H3' H 1 4.193 0.02 . 1 . . . A 8 8XC H3' . 25669 1 146 . 1 1 8 8 8XC H4' H 1 4.087 0.02 . 1 . . . A 8 8XC H4' . 25669 1 147 . 1 1 8 8 8XC H41 H 1 8.15 0.02 . 1 . . . A 8 8XC H41 . 25669 1 148 . 1 1 8 8 8XC H42 H 1 7.035 0.02 . 1 . . . A 8 8XC H42 . 25669 1 149 . 1 1 8 8 8XC H5 H 1 5.776 0.02 . 1 . . . A 8 8XC H5 . 25669 1 150 . 1 1 8 8 8XC H5' H 1 3.86 0.02 . 1 . . . A 8 8XC H5' . 25669 1 151 . 1 1 8 8 8XC H5'' H 1 2.904 0.02 . 1 . . . A 8 8XC H5'' . 25669 1 152 . 1 1 8 8 8XC H6 H 1 7.069 0.02 . 1 . . . A 8 8XC H6 . 25669 1 153 . 1 1 8 8 8XC P P 31 -0.317 0.03 . 1 . . . A 8 8XC P . 25669 1 stop_ save_