data_bmst000228 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000228 _Entry.Title D_Ribulose_5_phosphate _Entry.Version_type original _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2006-04-13 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name D_Ribulose_5_phosphate loop_ _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID metabolics 'Madison Metabolomics Consortium' MMC bmst000228 stop_ loop_ _Entry_author.Ordinal _Entry_author.Family_name _Entry_author.Given_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Westler William M. ? bmst000228 2 Markley John L. ? bmst000228 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000228 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000228 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 1 . . 2006-04-13 2006-04-13 original BMRB 'Original theoretical calculations from NMRFAM' bmst000228 2 . . 2022-11-16 2022-11-16 update BMRB 'Added Release, Datum, and Data_set loops.' bmst000228 stop_ loop_ _Auxiliary_files.ID _Auxiliary_files.URI _Auxiliary_files.DOI _Auxiliary_files.Path _Auxiliary_files.Format _Auxiliary_files.Details _Auxiliary_files.Entry_ID 1 . . D_Ribulose_5_phosphate_655036_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000228 2 . . D_Ribulose_5_phosphate_655036.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000228 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000228 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _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 D. Wheeler D. L. ? bmst000228 1 1 T. Barrett T. ? ? bmst000228 1 1 D. Benson D. A. ? bmst000228 1 1 S. Bryant S. H. ? bmst000228 1 1 K. Canese K. ? ? bmst000228 1 1 V. Chetvenin V. ? ? bmst000228 1 1 D. Church D. M. ? bmst000228 1 1 M. DiCuccio M. ? ? bmst000228 1 1 R. Edgar R. ? ? bmst000228 1 1 S. Federhen S. ? ? bmst000228 1 1 L. Geer L. Y. ? bmst000228 1 1 W. Helmberg W. ? ? bmst000228 1 1 Y. Kapustin Y. ? ? bmst000228 1 1 D. Kenton D. L. ? bmst000228 1 1 O. Khovayko O. ? ? bmst000228 1 1 D. Lipman D. J. ? bmst000228 1 1 T. Madden T. L. ? bmst000228 1 1 D. Maglott D. R. ? bmst000228 1 1 J. Ostell J. ? ? bmst000228 1 1 K. Pruitt K. D. ? bmst000228 1 1 G. Schuler G. D. ? bmst000228 1 1 L. Schriml L. M. ? bmst000228 1 1 E. Sequeira E. ? ? bmst000228 1 1 S. Sherry S. T. ? bmst000228 1 1 K. Sirotkin K. ? ? bmst000228 1 1 A. Souvorov A. ? ? bmst000228 1 1 G. Starchenko G. ? ? bmst000228 1 1 T. Suzek T. O. ? bmst000228 1 1 R. Tatusov R. ? ? bmst000228 1 1 T. Tatusova T. A. ? bmst000228 1 1 L. Bagner L. ? ? bmst000228 1 1 E. Yaschenko E. ? ? bmst000228 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID bmst000228 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'D-Ribulose 5-phosphate' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_chirality no _Entity.Nstd_linkage no loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmst000228 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmst000228 _Chem_comp.ID 1 _Chem_comp.Name 'D-Ribulose 5-phosphate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code InChI=1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H _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.Formal_charge ? _Chem_comp.Paramagnetic ? _Chem_comp.Aromatic ? _Chem_comp.Formula 'C5 H11 O8 P' _Chem_comp.Formula_weight 230.1098010000 _Chem_comp.Formula_mono_iso_wt_nat 230.01915384 _Chem_comp.Formula_mono_iso_wt_13C 235.035928029 _Chem_comp.Formula_mono_iso_wt_15N 230.01915384 _Chem_comp.Formula_mono_iso_wt_13C_15N 235.035928029 _Chem_comp.Image_file_name bmst000228.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000228.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical C(C(C(C(C=O)O)O)O)OP(=O)(O)O bmst000228 1 stop_ loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'D-Ribulose 5-phosphate' synonym bmst000228 1 'Ribose 5-phosphate' synonym bmst000228 1 'D-Ribose 5-phosphate' synonym bmst000228 1 R-5-P synonym bmst000228 1 'D-Ribose 5-(dihydrogen phosphate)' synonym bmst000228 1 'Ribose 5-monophosphate' synonym bmst000228 1 'D-Ribose-5-phosphoric acid' synonym bmst000228 1 'Ribose, 5-(dihydrogen phosphate), D-' synonym bmst000228 1 'Ribose phosphate' synonym bmst000228 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID '[(2R,3S,4S)-2,3,4-trihydroxy-5-oxo-pentoxy]phosphonic acid' IUPAC bmst000228 1 '[(2R,3S,4S)-2,3,4-trihydroxy-5-oxo-pentoxy]phosphonic acid' IUPAC_TRADITIONAL bmst000228 1 '[(2R,3S,4S)-2,3,4-trihydroxy-5-oxo-pentoxy]phosphonic acid' IUPAC_OPENEYE bmst000228 1 '[(2R,3S,4S)-2,3,4-trihydroxy-5-oxo-pentoxy]phosphonic acid' IUPAC_CAS bmst000228 1 '[(2R,3S,4S)-2,3,4-trihydroxy-5-oxo-pentoxy]phosphonic acid' IUPAC_SYSTEMATIC bmst000228 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem sid 655036 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no PubChem sid 3499 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no PubChem cid 77982 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no KEGG 'compound ID' C00199 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no ChemIDplus ? 004300281 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no 'CAS Registry' 'registry number' 4151-19-3 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no 'CAS Registry' 'registry number' 4300-28-1 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 no EINECS ? 224-310-2 ? 'D-Ribulose 5-phosphate' ? 'matching entry' ? bmst000228 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 ? bmst000228 1 O2 O2 ? bmst000228 1 O3 O3 ? bmst000228 1 O4 O4 ? bmst000228 1 O5 O5 ? bmst000228 1 O6 O6 ? bmst000228 1 O7 O7 ? bmst000228 1 O8 O8 ? bmst000228 1 O9 O9 ? bmst000228 1 C10 C10 ? bmst000228 1 C11 C11 ? bmst000228 1 C12 C12 ? bmst000228 1 C13 C13 ? bmst000228 1 C14 C14 ? bmst000228 1 H15 H15 ? bmst000228 1 H16 H16 ? bmst000228 1 H17 H17 ? bmst000228 1 H18 H18 ? bmst000228 1 H19 H19 ? bmst000228 1 H20 H20 ? bmst000228 1 H21 H21 ? bmst000228 1 H22 H22 ? bmst000228 1 H23 H23 ? bmst000228 1 H24 H24 ? bmst000228 1 H25 H25 ? bmst000228 1 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P1 O2 ? bmst000228 1 2 covalent SING P1 O3 ? bmst000228 1 3 covalent SING P1 O4 ? bmst000228 1 4 covalent DOUB P1 O8 ? bmst000228 1 5 covalent SING O2 C13 ? bmst000228 1 6 covalent SING O3 H16 ? bmst000228 1 7 covalent SING O4 H15 ? bmst000228 1 8 covalent SING C10 O5 ? bmst000228 1 9 covalent SING O5 H17 ? bmst000228 1 10 covalent SING C11 O6 ? bmst000228 1 11 covalent SING O6 H18 ? bmst000228 1 12 covalent SING C12 O7 ? bmst000228 1 13 covalent SING O7 H19 ? bmst000228 1 14 covalent DOUB O9 C14 ? bmst000228 1 15 covalent SING C10 C11 ? bmst000228 1 16 covalent SING C10 C12 ? bmst000228 1 17 covalent SING C10 H20 ? bmst000228 1 18 covalent SING C11 C13 ? bmst000228 1 19 covalent SING C11 H21 ? bmst000228 1 20 covalent SING C12 C14 ? bmst000228 1 21 covalent SING C12 H22 ? bmst000228 1 22 covalent SING C13 H23 ? bmst000228 1 23 covalent SING C13 H24 ? bmst000228 1 24 covalent SING C14 H25 ? bmst000228 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citations bmst000228 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000228 _Software.ID 1 _Software.Name Gaussian _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000228 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000228 1 'chemical shift calculation' bmst000228 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmst000228 _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.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 direct ? bmst000228 1 C 13 TMS 'methyl carbons' ppm 0.00 direct ? bmst000228 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 direct ? bmst000228 1 P 31 'phosphoric acid' phosphorus ppm 0.00 direct ? bmst000228 1 stop_ save_ save_chem_shifts_calc_type _Chem_shifts_calc_type.Sf_category chem_shifts_calc_type _Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type _Chem_shifts_calc_type.Entry_ID bmst000228 _Chem_shifts_calc_type.ID 1 _Chem_shifts_calc_type.Calculation_level 'Density Functional Theory' _Chem_shifts_calc_type.Quantum_mechanical_method GIAO _Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP _Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g** _Chem_shifts_calc_type.Chem_shift_nucleus ? _Chem_shifts_calc_type.Chem_shift_reference_ID 1 _Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference _Chem_shifts_calc_type.Details ; Theoretical Chemical shift referencing and correction: 1H chemical shifts Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963 13C chemical shifts: Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of TMS was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of TMS was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for TMS. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis of theoretical versus experimental chemical shifts was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of TMS and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85 15N chemical shifts: A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of NH3_5 was used as the reference (0 ppm) to obtain all other chemical shifts. A series of small organic molecules were optimized and the chemical shieldings were calculated in the same manner as that for NH3_5. To correct for biases arising from the applied level of theory, especially the bias from the small basis set size, a linear regression analysis was used. The slope and intercept from this regression was used to correct the calculated chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of NH3_5 and applying the slope and intercept corrections obtained from the regression analysis. Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088 31P chemical shifts: Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g* level of theory. The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g* level of theory using the GIAO method. The chemical shielding of H3PO4 was used as the reference (0 ppm) to obtain all other chemical shifts. No correction for linear bias or offset was applied to calculated 31P chemical shifts. The chemical shift was calculated by subtracting the chemical shielding value of the compound of interest from that of H3PO4. Shift=(H3PO4_shielding - shielding) ; loop_ _Chem_shifts_calc_software.Software_ID _Chem_shifts_calc_software.Software_label _Chem_shifts_calc_software.Entry_ID _Chem_shifts_calc_software.Chem_shifts_calc_type_ID 1 $software_1 bmst000228 1 stop_ save_ ################################# # Theoretical chemical shifts # ################################# save_theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts _Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts _Theoretical_chem_shift_list.Entry_ID bmst000228 _Theoretical_chem_shift_list.ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1 _Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type _Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1 _Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1 _Theoretical_chem_shift_list.Fermi_contact_spin_density_units ? _Theoretical_chem_shift_list.Chem_shift_1H_err ? _Theoretical_chem_shift_list.Chem_shift_2H_err ? _Theoretical_chem_shift_list.Chem_shift_13C_err ? _Theoretical_chem_shift_list.Chem_shift_15N_err ? _Theoretical_chem_shift_list.Chem_shift_19F_err ? _Theoretical_chem_shift_list.Chem_shift_31P_err ? _Theoretical_chem_shift_list.Details ? _Theoretical_chem_shift_list.Text_data_format ? _Theoretical_chem_shift_list.Text_data ? loop_ _Theoretical_chem_shift.ID _Theoretical_chem_shift.Entity_ID _Theoretical_chem_shift.Comp_index_ID _Theoretical_chem_shift.Comp_ID _Theoretical_chem_shift.Atom_ID _Theoretical_chem_shift.Atom_type _Theoretical_chem_shift.Fermi_contact_spin_density _Theoretical_chem_shift.Val _Theoretical_chem_shift.Val_err _Theoretical_chem_shift.Auth_seq_ID _Theoretical_chem_shift.Auth_comp_ID _Theoretical_chem_shift.Auth_atom_ID _Theoretical_chem_shift.Entry_ID _Theoretical_chem_shift.Theoretical_chem_shift_list_ID 1 1 1 D_Ribulose_5_phosphate P1 P ? 1.111 ? D_Ribulose_5_phosphate ? ? bmst000228 1 2 1 1 D_Ribulose_5_phosphate C10 C ? 77.360 ? D_Ribulose_5_phosphate ? ? bmst000228 1 3 1 1 D_Ribulose_5_phosphate C11 C ? 74.667 ? D_Ribulose_5_phosphate ? ? bmst000228 1 4 1 1 D_Ribulose_5_phosphate C12 C ? 79.269 ? D_Ribulose_5_phosphate ? ? bmst000228 1 5 1 1 D_Ribulose_5_phosphate C13 C ? 67.392 ? D_Ribulose_5_phosphate ? ? bmst000228 1 6 1 1 D_Ribulose_5_phosphate C14 C ? 223.088 ? D_Ribulose_5_phosphate ? ? bmst000228 1 7 1 1 D_Ribulose_5_phosphate H15 H ? 4.069 ? D_Ribulose_5_phosphate ? ? bmst000228 1 8 1 1 D_Ribulose_5_phosphate H16 H ? 3.959 ? D_Ribulose_5_phosphate ? ? bmst000228 1 9 1 1 D_Ribulose_5_phosphate H17 H ? 2.766 ? D_Ribulose_5_phosphate ? ? bmst000228 1 10 1 1 D_Ribulose_5_phosphate H18 H ? 0.600 ? D_Ribulose_5_phosphate ? ? bmst000228 1 11 1 1 D_Ribulose_5_phosphate H19 H ? 3.490 ? D_Ribulose_5_phosphate ? ? bmst000228 1 12 1 1 D_Ribulose_5_phosphate H20 H ? 4.994 ? D_Ribulose_5_phosphate ? ? bmst000228 1 13 1 1 D_Ribulose_5_phosphate H21 H ? 5.117 ? D_Ribulose_5_phosphate ? ? bmst000228 1 14 1 1 D_Ribulose_5_phosphate H22 H ? 5.051 ? D_Ribulose_5_phosphate ? ? bmst000228 1 15 1 1 D_Ribulose_5_phosphate H23 H ? 4.777 ? D_Ribulose_5_phosphate ? ? bmst000228 1 16 1 1 D_Ribulose_5_phosphate H24 H ? 5.692 ? D_Ribulose_5_phosphate ? ? bmst000228 1 17 1 1 D_Ribulose_5_phosphate H25 H ? 11.548 ? D_Ribulose_5_phosphate ? ? bmst000228 1 stop_ save_ ##################################### # Conformer family coordinate set # ##################################### save_conformer_family_coord_set_1 _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1 _Conformer_family_coord_set.Entry_ID bmst000228 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.Details ? loop_ _Conformer_family_software.Software_ID _Conformer_family_software.Software_label _Conformer_family_software.Entry_ID _Conformer_family_software.Conformer_family_coord_set_ID 1 $software_1 bmst000228 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_ID _Atom_site.Label_comp_index_ID _Atom_site.Label_comp_ID _Atom_site.Label_atom_ID _Atom_site.Auth_seq_ID _Atom_site.Auth_comp_ID _Atom_site.Auth_atom_ID _Atom_site.Type_symbol _Atom_site.Cartn_x _Atom_site.Cartn_y _Atom_site.Cartn_z _Atom_site.Entry_ID _Atom_site.Conformer_family_coord_set_ID 1 1 1 1 1 P1 1 1 P1 P 1.487 -1.980 -0.931 bmst000228 1 1 2 1 1 1 O2 1 1 O2 O 0.976 -0.453 -1.038 bmst000228 1 1 3 1 1 1 O3 1 1 O3 O 3.077 -1.760 -0.933 bmst000228 1 1 4 1 1 1 O4 1 1 O4 O 1.092 -2.327 0.606 bmst000228 1 1 5 1 1 1 O5 1 1 O5 O -0.591 3.258 0.438 bmst000228 1 1 6 1 1 1 O6 1 1 O6 O -2.045 1.617 -1.055 bmst000228 1 1 7 1 1 1 O7 1 1 O7 O -0.280 1.976 2.767 bmst000228 1 1 8 1 1 1 O8 1 1 O8 O 1.007 -2.949 -1.931 bmst000228 1 1 9 1 1 1 O9 1 1 O9 O -2.551 -0.296 1.495 bmst000228 1 1 10 1 1 1 C10 1 1 C10 C -0.178 1.894 0.362 bmst000228 1 1 11 1 1 1 C11 1 1 C11 C -0.652 1.298 -0.970 bmst000228 1 1 12 1 1 1 C12 1 1 C12 C -0.615 1.157 1.660 bmst000228 1 1 13 1 1 1 C13 1 1 C13 C -0.447 -0.210 -1.104 bmst000228 1 1 14 1 1 1 C14 1 1 C14 C -2.102 0.802 1.741 bmst000228 1 1 15 1 1 1 H15 1 1 H15 H 0.828 -3.259 0.686 bmst000228 1 1 16 1 1 1 H16 1 1 H16 H 3.374 -1.132 -0.254 bmst000228 1 1 17 1 1 1 H17 1 1 H17 H -1.478 3.287 0.034 bmst000228 1 1 18 1 1 1 H18 1 1 H18 H -2.352 1.476 -1.964 bmst000228 1 1 19 1 1 1 H19 1 1 H19 H -0.421 2.891 2.458 bmst000228 1 1 20 1 1 1 H20 1 1 H20 H 0.916 1.907 0.373 bmst000228 1 1 21 1 1 1 H21 1 1 H21 H -0.097 1.808 -1.770 bmst000228 1 1 22 1 1 1 H22 1 1 H22 H -0.055 0.220 1.749 bmst000228 1 1 23 1 1 1 H23 1 1 H23 H -0.823 -0.559 -2.073 bmst000228 1 1 24 1 1 1 H24 1 1 H24 H -0.970 -0.744 -0.306 bmst000228 1 1 25 1 1 1 H25 1 1 H25 H -2.752 1.626 2.108 bmst000228 1 stop_ save_