data_bmst000222 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000222 _Entry.Title CoA _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 'NMR STAR v3.1' _Entry.Experimental_method NMR _Entry.Experimental_method_subtype theoretical _Entry.Details ? _Entry.BMRB_internal_directory_name CoA loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Westler M. ? bmst000222 2 John Markley L. ? bmst000222 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolics 'Madison Metabolomics Consortium' MMC bmst000222 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000222 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000222 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' bmst000222 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000222 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000222 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000222 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000222 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000222 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 . . CoA_3312_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000222 2 . . CoA_3312.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000222 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000222 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 18940862 _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. ? bmst000222 1 2 T. Barrett T. ? ? bmst000222 1 3 D. Benson D. A. ? bmst000222 1 4 S. Bryant S. H. ? bmst000222 1 5 K. Canese K. ? ? bmst000222 1 6 V. Chetvenin V. ? ? bmst000222 1 7 D. Church D. M. ? bmst000222 1 8 M. DiCuccio M. ? ? bmst000222 1 9 R. Edgar R. ? ? bmst000222 1 10 S. Federhen S. ? ? bmst000222 1 11 L. Geer L. Y. ? bmst000222 1 12 W. Helmberg W. ? ? bmst000222 1 13 Y. Kapustin Y. ? ? bmst000222 1 14 D. Kenton D. L. ? bmst000222 1 15 O. Khovayko O. ? ? bmst000222 1 16 D. Lipman D. J. ? bmst000222 1 17 T. Madden T. L. ? bmst000222 1 18 D. Maglott D. R. ? bmst000222 1 19 J. Ostell J. ? ? bmst000222 1 20 K. Pruitt K. D. ? bmst000222 1 21 G. Schuler G. D. ? bmst000222 1 22 L. Schriml L. M. ? bmst000222 1 23 E. Sequeira E. ? ? bmst000222 1 24 S. Sherry S. T. ? bmst000222 1 25 K. Sirotkin K. ? ? bmst000222 1 26 A. Souvorov A. ? ? bmst000222 1 27 G. Starchenko G. ? ? bmst000222 1 28 T. Suzek T. O. ? bmst000222 1 29 R. Tatusov R. ? ? bmst000222 1 30 T. Tatusova T. A. ? bmst000222 1 31 L. Bagner L. ? ? bmst000222 1 32 E. Yaschenko E. ? ? bmst000222 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000222 _Assembly.ID 1 _Assembly.Name ASSEMBLY_NAME _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _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 ENT_NAME 1 $CoA yes native no no ? ? ? bmst000222 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CoA _Entity.Sf_category entity _Entity.Sf_framecode CoA _Entity.Entry_ID bmst000222 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name CoA _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' 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 bmst000222 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 bmst000222 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name CoA _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1/f/h23-24,33-34,36,38H,22H2 ; _Chem_comp.Mon_nstd_flag ? _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H36 N7 O16 P3 S' _Chem_comp.Formula_weight 767.5341230000 _Chem_comp.Formula_mono_iso_wt_nat 767.115208366 _Chem_comp.Formula_mono_iso_wt_13C 788.185659959 _Chem_comp.Formula_mono_iso_wt_15N 774.094452618 _Chem_comp.Formula_mono_iso_wt_13C_15N 788.185659959 _Chem_comp.Image_file_name bmst000222.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000222.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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Zeel synonym bmst000222 1 Depot-Zeel synonym bmst000222 1 'COENZYME A' synonym bmst000222 1 CoA-SH synonym bmst000222 1 'Coenzyme A' synonym bmst000222 1 CoA synonym bmst000222 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 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid ; IUPAC bmst000222 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-(2-mercaptoethylcarbamoyl)ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_TRADITIONAL bmst000222 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_OPENEYE bmst000222 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[[2-[(2-mercaptoethylamino)-oxo-methyl]ethylamino]-oxo-methyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxyphosphonic acid ; IUPAC_CAS bmst000222 1 ; [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid ; IUPAC_SYSTEMATIC bmst000222 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Canonical CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O bmst000222 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _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_y _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID S1 S ? ? ? ? 2.6062 8.0020 -1.270 7.776 -9.547 1 bmst000222 1 P2 P ? ? ? ? 11.2950 0.8253 -1.469 -3.908 -1.301 2 bmst000222 1 P3 P ? ? ? ? 12.5801 -0.3359 -1.555 -4.152 1.447 3 bmst000222 1 P4 P ? ? ? ? 15.8304 -1.1783 0.146 -2.444 7.887 4 bmst000222 1 O5 O ? ? ? ? 12.2727 0.6157 -0.742 -3.545 0.141 5 bmst000222 1 O6 O ? ? ? ? 10.3172 1.0349 -0.514 -3.335 -2.412 6 bmst000222 1 O7 O ? ? ? ? 12.8875 -1.2875 -0.676 -3.694 2.688 7 bmst000222 1 O8 O ? ? ? ? 15.9332 -2.1730 0.405 -1.351 6.738 8 bmst000222 1 O9 O ? ? ? ? 11.5046 1.8031 -2.747 -2.943 -1.334 9 bmst000222 1 O10 O ? ? ? ? 11.6285 -0.6433 -1.266 -5.713 1.381 10 bmst000222 1 O11 O ? ? ? ? 16.8251 -1.0755 1.348 -2.123 8.906 11 bmst000222 1 O12 O ? ? ? ? 15.7276 -0.1836 -1.149 -1.827 8.621 12 bmst000222 1 O13 O ? ? ? ? 7.3838 1.6637 2.382 -0.397 -1.730 13 bmst000222 1 O14 O ? ? ? ? 15.9294 -4.3486 -0.145 1.121 5.772 14 bmst000222 1 O15 O ? ? ? ? 13.5835 -3.2567 0.983 -1.652 3.788 15 bmst000222 1 O16 O ? ? ? ? 11.0854 -0.1525 -1.739 -5.368 -1.364 16 bmst000222 1 O17 O ? ? ? ? 13.5317 -0.0286 -2.964 -3.675 1.416 17 bmst000222 1 O18 O ? ? ? ? 14.8357 -1.2811 0.030 -3.856 7.456 18 bmst000222 1 O19 O ? ? ? ? 8.4173 4.0992 1.454 2.002 -2.840 19 bmst000222 1 O20 O ? ? ? ? 5.8470 6.4216 1.579 4.399 -7.608 20 bmst000222 1 N21 N ? ? ? ? 6.7691 3.5669 2.024 1.194 -4.874 21 bmst000222 1 N22 N ? ? ? ? 4.1988 5.8893 -0.278 5.173 -6.546 22 bmst000222 1 N23 N ? ? ? ? 12.0469 -7.8220 0.916 3.703 -0.529 23 bmst000222 1 N24 N ? ? ? ? 13.8592 -5.0173 0.998 0.448 2.769 24 bmst000222 1 N25 N ? ? ? ? 13.8592 -6.6267 1.316 0.839 0.579 25 bmst000222 1 N26 N ? ? ? ? 11.1809 -6.3220 0.419 4.286 1.661 26 bmst000222 1 N27 N ? ? ? ? 12.0469 -4.8220 0.408 2.716 3.491 27 bmst000222 1 C28 C ? ? ? ? 9.0320 2.1961 0.393 -1.117 -3.041 28 bmst000222 1 C29 C ? ? ? ? 8.0542 2.4057 1.791 -0.397 -3.003 29 bmst000222 1 C30 C ? ? ? ? 2.9136 7.0504 -1.111 6.161 -8.666 30 bmst000222 1 C31 C ? ? ? ? 10.0098 1.9865 0.616 -2.423 -2.255 31 bmst000222 1 C32 C ? ? ? ? 3.8914 6.8408 -0.378 6.392 -7.338 32 bmst000222 1 C33 C ? ? ? ? 6.4617 4.5185 2.030 2.497 -5.532 33 bmst000222 1 C34 C ? ? ? ? 13.8653 -1.4971 -1.207 -2.724 3.625 34 bmst000222 1 C35 C ? ? ? ? 5.4839 4.7281 0.623 2.989 -5.900 35 bmst000222 1 C36 C ? ? ? ? 8.8224 1.2183 -0.711 -0.277 -2.372 36 bmst000222 1 C37 C ? ? ? ? 9.2416 3.1739 0.004 -1.442 -4.495 37 bmst000222 1 C38 C ? ? ? ? 14.1698 -4.0667 0.992 -0.266 4.052 38 bmst000222 1 C39 C ? ? ? ? 14.1726 -2.4487 -0.061 -2.308 4.538 39 bmst000222 1 C40 C ? ? ? ? 15.1214 -3.7594 -0.268 0.048 4.899 40 bmst000222 1 C41 C ? ? ? ? 15.1232 -2.7594 -0.489 -1.292 5.612 41 bmst000222 1 C42 C ? ? ? ? 7.7469 3.3573 1.737 1.040 -3.558 42 bmst000222 1 C43 C ? ? ? ? 5.1765 5.6796 0.700 4.245 -6.766 43 bmst000222 1 C44 C ? ? ? ? 12.0469 -6.8220 0.769 3.343 0.755 44 bmst000222 1 C45 C ? ? ? ? 12.9130 -5.3220 0.766 1.797 2.576 45 bmst000222 1 C46 C ? ? ? ? 12.9130 -6.3220 0.965 2.017 1.213 46 bmst000222 1 C47 C ? ? ? ? 14.4428 -5.8220 1.334 -0.063 1.535 47 bmst000222 1 C48 C ? ? ? ? 11.1809 -5.3220 0.262 3.929 2.938 48 bmst000222 1 H49 H ? ? ? ? 2.0000 8.1320 -1.803 7.278 -10.682 49 bmst000222 1 H50 H ? ? ? ? 12.0945 1.9936 -3.260 -3.076 -0.502 50 bmst000222 1 H51 H ? ? ? ? 11.4986 -1.2495 -1.438 -6.025 0.458 51 bmst000222 1 H52 H ? ? ? ? 17.1886 -1.5777 2.060 -2.776 8.803 52 bmst000222 1 H53 H ? ? ? ? 16.2298 0.1800 -1.609 -2.510 9.138 53 bmst000222 1 H54 H ? ? ? ? 6.7776 1.7936 1.940 0.255 -1.135 54 bmst000222 1 H55 H ? ? ? ? 16.4963 -4.0974 -0.007 1.912 5.199 55 bmst000222 1 H56 H ? ? ? ? 6.3534 3.1068 2.273 0.377 -5.414 56 bmst000222 1 H57 H ? ? ? ? 3.7831 5.4292 -1.004 4.969 -5.874 57 bmst000222 1 H58 H ? ? ? ? 11.5100 -8.1320 0.760 4.671 -0.765 58 bmst000222 1 H59 H ? ? ? ? 12.5839 -8.1320 1.145 3.034 -1.260 59 bmst000222 1 H60 H ? ? ? ? 8.2448 1.8157 2.468 -0.987 -3.638 60 bmst000222 1 H61 H ? ? ? ? 2.2995 6.9652 -0.534 5.462 -9.275 61 bmst000222 1 H62 H ? ? ? ? 2.8909 6.4309 -2.106 5.744 -8.482 62 bmst000222 1 H63 H ? ? ? ? 10.0325 2.6060 1.476 -2.973 -2.645 63 bmst000222 1 H64 H ? ? ? ? 10.6239 2.0717 0.779 -2.225 -1.197 64 bmst000222 1 H65 H ? ? ? ? 3.9141 7.4604 -0.897 7.147 -6.739 65 bmst000222 1 H66 H ? ? ? ? 4.5055 6.9261 0.636 6.747 -7.536 66 bmst000222 1 H67 H ? ? ? ? 6.4844 5.1380 2.636 2.429 -6.437 67 bmst000222 1 H68 H ? ? ? ? 7.0758 4.6037 2.509 3.213 -4.859 68 bmst000222 1 H69 H ? ? ? ? 14.4794 -1.4119 -1.623 -1.873 3.078 69 bmst000222 1 H70 H ? ? ? ? 13.8880 -0.8775 -2.003 -3.196 4.209 70 bmst000222 1 H71 H ? ? ? ? 5.4612 4.1085 0.109 2.213 -6.483 71 bmst000222 1 H72 H ? ? ? ? 4.8698 4.6428 0.038 3.155 -4.989 72 bmst000222 1 H73 H ? ? ? ? 9.8478 3.0439 0.771 -2.049 -4.994 73 bmst000222 1 H74 H ? ? ? ? 9.4286 1.0883 -0.426 0.022 -1.359 74 bmst000222 1 H75 H ? ? ? ? 8.6925 0.6121 -1.641 -0.850 -2.311 75 bmst000222 1 H76 H ? ? ? ? 8.2162 1.3482 -0.913 0.635 -2.942 76 bmst000222 1 H77 H ? ? ? ? 8.6354 3.3038 -0.932 -2.006 -4.523 77 bmst000222 1 H78 H ? ? ? ? 9.3716 3.7801 -0.142 -0.526 -5.078 78 bmst000222 1 H79 H ? ? ? ? 14.6075 -4.5059 1.894 0.008 4.612 79 bmst000222 1 H80 H ? ? ? ? 13.5604 -2.3507 0.369 -3.201 4.996 80 bmst000222 1 H81 H ? ? ? ? 15.0234 -4.3716 -1.112 0.177 4.198 81 bmst000222 1 H82 H ? ? ? ? 15.6751 -3.0418 -1.522 -1.411 5.952 82 bmst000222 1 H83 H ? ? ? ? 15.0628 -5.8220 1.570 -1.109 1.410 83 bmst000222 1 H84 H ? ? ? ? 10.6440 -5.0120 -0.025 4.727 3.619 84 bmst000222 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S1 S1 ? bmst000222 1 P2 P2 ? bmst000222 1 P3 P3 ? bmst000222 1 P4 P4 ? bmst000222 1 O5 O5 ? bmst000222 1 O6 O6 ? bmst000222 1 O7 O7 ? bmst000222 1 O8 O8 ? bmst000222 1 O9 O9 ? bmst000222 1 O10 O10 ? bmst000222 1 O11 O11 ? bmst000222 1 O12 O12 ? bmst000222 1 O13 O13 ? bmst000222 1 O14 O14 ? bmst000222 1 O15 O15 ? bmst000222 1 O16 O16 ? bmst000222 1 O17 O17 ? bmst000222 1 O18 O18 ? bmst000222 1 O19 O19 ? bmst000222 1 O20 O20 ? bmst000222 1 N21 N21 ? bmst000222 1 N22 N22 ? bmst000222 1 N23 N23 ? bmst000222 1 N24 N24 ? bmst000222 1 N25 N25 ? bmst000222 1 N26 N26 ? bmst000222 1 N27 N27 ? bmst000222 1 C28 C28 ? bmst000222 1 C29 C29 ? bmst000222 1 C30 C30 ? bmst000222 1 C31 C31 ? bmst000222 1 C32 C32 ? bmst000222 1 C33 C33 ? bmst000222 1 C34 C34 ? bmst000222 1 C35 C35 ? bmst000222 1 C36 C36 ? bmst000222 1 C37 C37 ? bmst000222 1 C38 C38 ? bmst000222 1 C39 C39 ? bmst000222 1 C40 C40 ? bmst000222 1 C41 C41 ? bmst000222 1 C42 C42 ? bmst000222 1 C43 C43 ? bmst000222 1 C44 C44 ? bmst000222 1 C45 C45 ? bmst000222 1 C46 C46 ? bmst000222 1 C47 C47 ? bmst000222 1 C48 C48 ? bmst000222 1 H49 H49 ? bmst000222 1 H50 H50 ? bmst000222 1 H51 H51 ? bmst000222 1 H52 H52 ? bmst000222 1 H53 H53 ? bmst000222 1 H54 H54 ? bmst000222 1 H55 H55 ? bmst000222 1 H56 H56 ? bmst000222 1 H57 H57 ? bmst000222 1 H58 H58 ? bmst000222 1 H59 H59 ? bmst000222 1 H60 H60 ? bmst000222 1 H61 H61 ? bmst000222 1 H62 H62 ? bmst000222 1 H63 H63 ? bmst000222 1 H64 H64 ? bmst000222 1 H65 H65 ? bmst000222 1 H66 H66 ? bmst000222 1 H67 H67 ? bmst000222 1 H68 H68 ? bmst000222 1 H69 H69 ? bmst000222 1 H70 H70 ? bmst000222 1 H71 H71 ? bmst000222 1 H72 H72 ? bmst000222 1 H73 H73 ? bmst000222 1 H74 H74 ? bmst000222 1 H75 H75 ? bmst000222 1 H76 H76 ? bmst000222 1 H77 H77 ? bmst000222 1 H78 H78 ? bmst000222 1 H79 H79 ? bmst000222 1 H80 H80 ? bmst000222 1 H81 H81 ? bmst000222 1 H82 H82 ? bmst000222 1 H83 H83 ? bmst000222 1 H84 H84 ? bmst000222 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 S1 C30 ? bmst000222 1 2 covalent SING S1 H49 ? bmst000222 1 3 covalent SING P2 O5 ? bmst000222 1 4 covalent SING P2 O6 ? bmst000222 1 5 covalent SING P2 O9 ? bmst000222 1 6 covalent DOUB P2 O16 ? bmst000222 1 7 covalent SING P3 O5 ? bmst000222 1 8 covalent SING P3 O7 ? bmst000222 1 9 covalent SING P3 O10 ? bmst000222 1 10 covalent DOUB P3 O17 ? bmst000222 1 11 covalent SING P4 O8 ? bmst000222 1 12 covalent SING P4 O11 ? bmst000222 1 13 covalent SING P4 O12 ? bmst000222 1 14 covalent DOUB P4 O18 ? bmst000222 1 15 covalent SING O6 C31 ? bmst000222 1 16 covalent SING O7 C34 ? bmst000222 1 17 covalent SING C41 O8 ? bmst000222 1 18 covalent SING O9 H50 ? bmst000222 1 19 covalent SING O10 H51 ? bmst000222 1 20 covalent SING O11 H52 ? bmst000222 1 21 covalent SING O12 H53 ? bmst000222 1 22 covalent SING O13 C29 ? bmst000222 1 23 covalent SING O13 H54 ? bmst000222 1 24 covalent SING C40 O14 ? bmst000222 1 25 covalent SING O14 H55 ? bmst000222 1 26 covalent SING O15 C38 ? bmst000222 1 27 covalent SING O15 C39 ? bmst000222 1 28 covalent DOUB O19 C42 ? bmst000222 1 29 covalent DOUB O20 C43 ? bmst000222 1 30 covalent SING N21 C33 ? bmst000222 1 31 covalent SING N21 C42 ? bmst000222 1 32 covalent SING N21 H56 ? bmst000222 1 33 covalent SING N22 C32 ? bmst000222 1 34 covalent SING N22 C43 ? bmst000222 1 35 covalent SING N22 H57 ? bmst000222 1 36 covalent SING N23 C44 ? bmst000222 1 37 covalent SING N23 H58 ? bmst000222 1 38 covalent SING N23 H59 ? bmst000222 1 39 covalent SING C38 N24 ? bmst000222 1 40 covalent SING N24 C45 ? bmst000222 1 41 covalent SING N24 C47 ? bmst000222 1 42 covalent SING N25 C46 ? bmst000222 1 43 covalent DOUB N25 C47 ? bmst000222 1 44 covalent SING N26 C44 ? bmst000222 1 45 covalent DOUB N26 C48 ? bmst000222 1 46 covalent DOUB N27 C45 ? bmst000222 1 47 covalent SING N27 C48 ? bmst000222 1 48 covalent SING C28 C29 ? bmst000222 1 49 covalent SING C28 C31 ? bmst000222 1 50 covalent SING C28 C36 ? bmst000222 1 51 covalent SING C28 C37 ? bmst000222 1 52 covalent SING C29 C42 ? bmst000222 1 53 covalent SING C29 H60 ? bmst000222 1 54 covalent SING C30 C32 ? bmst000222 1 55 covalent SING C30 H61 ? bmst000222 1 56 covalent SING C30 H62 ? bmst000222 1 57 covalent SING C31 H63 ? bmst000222 1 58 covalent SING C31 H64 ? bmst000222 1 59 covalent SING C32 H65 ? bmst000222 1 60 covalent SING C32 H66 ? bmst000222 1 61 covalent SING C33 C35 ? bmst000222 1 62 covalent SING C33 H67 ? bmst000222 1 63 covalent SING C33 H68 ? bmst000222 1 64 covalent SING C39 C34 ? bmst000222 1 65 covalent SING C34 H69 ? bmst000222 1 66 covalent SING C34 H70 ? bmst000222 1 67 covalent SING C35 C43 ? bmst000222 1 68 covalent SING C35 H71 ? bmst000222 1 69 covalent SING C35 H72 ? bmst000222 1 70 covalent SING C36 H74 ? bmst000222 1 71 covalent SING C36 H75 ? bmst000222 1 72 covalent SING C36 H76 ? bmst000222 1 73 covalent SING C37 H73 ? bmst000222 1 74 covalent SING C37 H77 ? bmst000222 1 75 covalent SING C37 H78 ? bmst000222 1 76 covalent SING C38 C40 ? bmst000222 1 77 covalent SING C38 H79 ? bmst000222 1 78 covalent SING C39 C41 ? bmst000222 1 79 covalent SING C39 H80 ? bmst000222 1 80 covalent SING C40 C41 ? bmst000222 1 81 covalent SING C40 H81 ? bmst000222 1 82 covalent SING C41 H82 ? bmst000222 1 83 covalent DOUB C44 C46 ? bmst000222 1 84 covalent SING C45 C46 ? bmst000222 1 85 covalent SING C47 H83 ? bmst000222 1 86 covalent SING C48 H84 ? bmst000222 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _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 149812 sid ? CoA ? 'matching entry' ? bmst000222 1 no PubChem 3312 sid ? CoA ? 'matching entry' ? bmst000222 1 no PubChem 6816 cid ? CoA ? 'matching entry' ? bmst000222 1 no KEGG C00010 'compound ID' ? CoA ? 'matching entry' ? bmst000222 1 no ChemIDplus 000085610 ? ? CoA ? 'matching entry' ? bmst000222 1 no 'CAS Registry' 4151-41-1 'registry number' ? CoA ? 'matching entry' ? bmst000222 1 no 'CAS Registry' 16541-21-2 'registry number' ? CoA ? 'matching entry' ? bmst000222 1 no 'CAS Registry' 85-61-0 'registry number' ? CoA ? 'matching entry' ? bmst000222 1 no 'CAS Registry' 153-46-8 'registry number' ? CoA ? 'matching entry' ? bmst000222 1 no EINECS 201-619-0 ? ? CoA ? 'matching entry' ? bmst000222 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 bmst000222 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000222 _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 bmst000222 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000222 1 'chemical shift calculation' bmst000222 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 bmst000222 _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_method _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 na direct ? bmst000222 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000222 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000222 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000222 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 bmst000222 _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 bmst000222 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 bmst000222 _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_assembly_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 1 1 P2 P ? -0.779 ? CoA ? ? bmst000222 1 2 1 1 1 1 P3 P ? 6.854 ? CoA ? ? bmst000222 1 3 1 1 1 1 P4 P ? 6.908 ? CoA ? ? bmst000222 1 4 1 1 1 1 N21 N ? 124.319 ? CoA ? ? bmst000222 1 5 1 1 1 1 N22 N ? 122.183 ? CoA ? ? bmst000222 1 6 1 1 1 1 N23 N ? 96.385 ? CoA ? ? bmst000222 1 7 1 1 1 1 N24 N ? 180.164 ? CoA ? ? bmst000222 1 8 1 1 1 1 N25 N ? 245.883 ? CoA ? ? bmst000222 1 9 1 1 1 1 N26 N ? 258.827 ? CoA ? ? bmst000222 1 10 1 1 1 1 N27 N ? 226.683 ? CoA ? ? bmst000222 1 11 1 1 1 1 C28 C ? 41.745 ? CoA ? ? bmst000222 1 12 1 1 1 1 C29 C ? 85.025 ? CoA ? ? bmst000222 1 13 1 1 1 1 C30 C ? 24.885 ? CoA ? ? bmst000222 1 14 1 1 1 1 C31 C ? 85.931 ? CoA ? ? bmst000222 1 15 1 1 1 1 C32 C ? 39.778 ? CoA ? ? bmst000222 1 16 1 1 1 1 C33 C ? 39.086 ? CoA ? ? bmst000222 1 17 1 1 1 1 C34 C ? 73.785 ? CoA ? ? bmst000222 1 18 1 1 1 1 C35 C ? 37.208 ? CoA ? ? bmst000222 1 19 1 1 1 1 C36 C ? 16.800 ? CoA ? ? bmst000222 1 20 1 1 1 1 C37 C ? 22.143 ? CoA ? ? bmst000222 1 21 1 1 1 1 C38 C ? 101.012 ? CoA ? ? bmst000222 1 22 1 1 1 1 C39 C ? 91.271 ? CoA ? ? bmst000222 1 23 1 1 1 1 C40 C ? 85.900 ? CoA ? ? bmst000222 1 24 1 1 1 1 C41 C ? 83.802 ? CoA ? ? bmst000222 1 25 1 1 1 1 C42 C ? 183.564 ? CoA ? ? bmst000222 1 26 1 1 1 1 C43 C ? 175.424 ? CoA ? ? bmst000222 1 27 1 1 1 1 C44 C ? 160.652 ? CoA ? ? bmst000222 1 28 1 1 1 1 C45 C ? 154.217 ? CoA ? ? bmst000222 1 29 1 1 1 1 C46 C ? 124.127 ? CoA ? ? bmst000222 1 30 1 1 1 1 C47 C ? 145.021 ? CoA ? ? bmst000222 1 31 1 1 1 1 C48 C ? 160.241 ? CoA ? ? bmst000222 1 32 1 1 1 1 H49 H ? 3.433 ? CoA ? ? bmst000222 1 33 1 1 1 1 H50 H ? 6.709 ? CoA ? ? bmst000222 1 34 1 1 1 1 H51 H ? 7.719 ? CoA ? ? bmst000222 1 35 1 1 1 1 H52 H ? 4.257 ? CoA ? ? bmst000222 1 36 1 1 1 1 H53 H ? 3.746 ? CoA ? ? bmst000222 1 37 1 1 1 1 H54 H ? 7.298 ? CoA ? ? bmst000222 1 38 1 1 1 1 H55 H ? 7.049 ? CoA ? ? bmst000222 1 39 1 1 1 1 H56 H ? 5.876 ? CoA ? ? bmst000222 1 40 1 1 1 1 H57 H ? 5.487 ? CoA ? ? bmst000222 1 41 1 1 1 1 H58 H ? 5.809 ? CoA ? ? bmst000222 1 42 1 1 1 1 H59 H ? 10.188 ? CoA ? ? bmst000222 1 43 1 1 1 1 H60 H ? 4.495 ? CoA ? ? bmst000222 1 44 1 1 1 1 H61 H ? 3.841 ? CoA ? ? bmst000222 1 45 1 1 1 1 H62 H ? 3.130 ? CoA ? ? bmst000222 1 46 1 1 1 1 H63 H ? 5.445 ? CoA ? ? bmst000222 1 47 1 1 1 1 H64 H ? 6.047 ? CoA ? ? bmst000222 1 48 1 1 1 1 H65 H ? 3.537 ? CoA ? ? bmst000222 1 49 1 1 1 1 H66 H ? 4.875 ? CoA ? ? bmst000222 1 50 1 1 1 1 H67 H ? 4.645 ? CoA ? ? bmst000222 1 51 1 1 1 1 H68 H ? 4.800 ? CoA ? ? bmst000222 1 52 1 1 1 1 H69 H ? 4.777 ? CoA ? ? bmst000222 1 53 1 1 1 1 H70 H ? 5.101 ? CoA ? ? bmst000222 1 54 1 1 1 1 H71 H ? 3.074 ? CoA ? ? bmst000222 1 55 1 1 1 1 H72 H ? 3.419 ? CoA ? ? bmst000222 1 56 1 1 1 1 H73 H ? 1.728 ? CoA ? ? bmst000222 1 57 1 1 1 1 H74 H ? 2.410 ? CoA ? ? bmst000222 1 58 1 1 1 1 H75 H ? 2.561 ? CoA ? ? bmst000222 1 59 1 1 1 1 H76 H ? 1.346 ? CoA ? ? bmst000222 1 60 1 1 1 1 H77 H ? 2.866 ? CoA ? ? bmst000222 1 61 1 1 1 1 H78 H ? 1.680 ? CoA ? ? bmst000222 1 62 1 1 1 1 H79 H ? 7.152 ? CoA ? ? bmst000222 1 63 1 1 1 1 H80 H ? 6.522 ? CoA ? ? bmst000222 1 64 1 1 1 1 H81 H ? 5.227 ? CoA ? ? bmst000222 1 65 1 1 1 1 H82 H ? 5.397 ? CoA ? ? bmst000222 1 66 1 1 1 1 H83 H ? 9.410 ? CoA ? ? bmst000222 1 67 1 1 1 1 H84 H ? 9.884 ? CoA ? ? bmst000222 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 bmst000222 _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 bmst000222 1 stop_ loop_ _Atom_site.Model_ID _Atom_site.ID _Atom_site.Label_entity_assembly_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 1 S1 1 1 S1 S -1.270 7.776 -9.547 bmst000222 1 1 2 1 1 1 1 P2 1 1 P2 P -1.469 -3.908 -1.301 bmst000222 1 1 3 1 1 1 1 P3 1 1 P3 P -1.555 -4.152 1.447 bmst000222 1 1 4 1 1 1 1 P4 1 1 P4 P 0.146 -2.444 7.887 bmst000222 1 1 5 1 1 1 1 O5 1 1 O5 O -0.742 -3.545 0.141 bmst000222 1 1 6 1 1 1 1 O6 1 1 O6 O -0.514 -3.335 -2.412 bmst000222 1 1 7 1 1 1 1 O7 1 1 O7 O -0.676 -3.694 2.688 bmst000222 1 1 8 1 1 1 1 O8 1 1 O8 O 0.405 -1.351 6.738 bmst000222 1 1 9 1 1 1 1 O9 1 1 O9 O -2.747 -2.943 -1.334 bmst000222 1 1 10 1 1 1 1 O10 1 1 O10 O -1.266 -5.713 1.381 bmst000222 1 1 11 1 1 1 1 O11 1 1 O11 O 1.348 -2.123 8.906 bmst000222 1 1 12 1 1 1 1 O12 1 1 O12 O -1.149 -1.827 8.621 bmst000222 1 1 13 1 1 1 1 O13 1 1 O13 O 2.382 -0.397 -1.730 bmst000222 1 1 14 1 1 1 1 O14 1 1 O14 O -0.145 1.121 5.772 bmst000222 1 1 15 1 1 1 1 O15 1 1 O15 O 0.983 -1.652 3.788 bmst000222 1 1 16 1 1 1 1 O16 1 1 O16 O -1.739 -5.368 -1.364 bmst000222 1 1 17 1 1 1 1 O17 1 1 O17 O -2.964 -3.675 1.416 bmst000222 1 1 18 1 1 1 1 O18 1 1 O18 O 0.030 -3.856 7.456 bmst000222 1 1 19 1 1 1 1 O19 1 1 O19 O 1.454 2.002 -2.840 bmst000222 1 1 20 1 1 1 1 O20 1 1 O20 O 1.579 4.399 -7.608 bmst000222 1 1 21 1 1 1 1 N21 1 1 N21 N 2.024 1.194 -4.874 bmst000222 1 1 22 1 1 1 1 N22 1 1 N22 N -0.278 5.173 -6.546 bmst000222 1 1 23 1 1 1 1 N23 1 1 N23 N 0.916 3.703 -0.529 bmst000222 1 1 24 1 1 1 1 N24 1 1 N24 N 0.998 0.448 2.769 bmst000222 1 1 25 1 1 1 1 N25 1 1 N25 N 1.316 0.839 0.579 bmst000222 1 1 26 1 1 1 1 N26 1 1 N26 N 0.419 4.286 1.661 bmst000222 1 1 27 1 1 1 1 N27 1 1 N27 N 0.408 2.716 3.491 bmst000222 1 1 28 1 1 1 1 C28 1 1 C28 C 0.393 -1.117 -3.041 bmst000222 1 1 29 1 1 1 1 C29 1 1 C29 C 1.791 -0.397 -3.003 bmst000222 1 1 30 1 1 1 1 C30 1 1 C30 C -1.111 6.161 -8.666 bmst000222 1 1 31 1 1 1 1 C31 1 1 C31 C 0.616 -2.423 -2.255 bmst000222 1 1 32 1 1 1 1 C32 1 1 C32 C -0.378 6.392 -7.338 bmst000222 1 1 33 1 1 1 1 C33 1 1 C33 C 2.030 2.497 -5.532 bmst000222 1 1 34 1 1 1 1 C34 1 1 C34 C -1.207 -2.724 3.625 bmst000222 1 1 35 1 1 1 1 C35 1 1 C35 C 0.623 2.989 -5.900 bmst000222 1 1 36 1 1 1 1 C36 1 1 C36 C -0.711 -0.277 -2.372 bmst000222 1 1 37 1 1 1 1 C37 1 1 C37 C 0.004 -1.442 -4.495 bmst000222 1 1 38 1 1 1 1 C38 1 1 C38 C 0.992 -0.266 4.052 bmst000222 1 1 39 1 1 1 1 C39 1 1 C39 C -0.061 -2.308 4.538 bmst000222 1 1 40 1 1 1 1 C40 1 1 C40 C -0.268 0.048 4.899 bmst000222 1 1 41 1 1 1 1 C41 1 1 C41 C -0.489 -1.292 5.612 bmst000222 1 1 42 1 1 1 1 C42 1 1 C42 C 1.737 1.040 -3.558 bmst000222 1 1 43 1 1 1 1 C43 1 1 C43 C 0.700 4.245 -6.766 bmst000222 1 1 44 1 1 1 1 C44 1 1 C44 C 0.769 3.343 0.755 bmst000222 1 1 45 1 1 1 1 C45 1 1 C45 C 0.766 1.797 2.576 bmst000222 1 1 46 1 1 1 1 C46 1 1 C46 C 0.965 2.017 1.213 bmst000222 1 1 47 1 1 1 1 C47 1 1 C47 C 1.334 -0.063 1.535 bmst000222 1 1 48 1 1 1 1 C48 1 1 C48 C 0.262 3.929 2.938 bmst000222 1 1 49 1 1 1 1 H49 1 1 H49 H -1.803 7.278 -10.682 bmst000222 1 1 50 1 1 1 1 H50 1 1 H50 H -3.260 -3.076 -0.502 bmst000222 1 1 51 1 1 1 1 H51 1 1 H51 H -1.438 -6.025 0.458 bmst000222 1 1 52 1 1 1 1 H52 1 1 H52 H 2.060 -2.776 8.803 bmst000222 1 1 53 1 1 1 1 H53 1 1 H53 H -1.609 -2.510 9.138 bmst000222 1 1 54 1 1 1 1 H54 1 1 H54 H 1.940 0.255 -1.135 bmst000222 1 1 55 1 1 1 1 H55 1 1 H55 H -0.007 1.912 5.199 bmst000222 1 1 56 1 1 1 1 H56 1 1 H56 H 2.273 0.377 -5.414 bmst000222 1 1 57 1 1 1 1 H57 1 1 H57 H -1.004 4.969 -5.874 bmst000222 1 1 58 1 1 1 1 H58 1 1 H58 H 0.760 4.671 -0.765 bmst000222 1 1 59 1 1 1 1 H59 1 1 H59 H 1.145 3.034 -1.260 bmst000222 1 1 60 1 1 1 1 H60 1 1 H60 H 2.468 -0.987 -3.638 bmst000222 1 1 61 1 1 1 1 H61 1 1 H61 H -0.534 5.462 -9.275 bmst000222 1 1 62 1 1 1 1 H62 1 1 H62 H -2.106 5.744 -8.482 bmst000222 1 1 63 1 1 1 1 H63 1 1 H63 H 1.476 -2.973 -2.645 bmst000222 1 1 64 1 1 1 1 H64 1 1 H64 H 0.779 -2.225 -1.197 bmst000222 1 1 65 1 1 1 1 H65 1 1 H65 H -0.897 7.147 -6.739 bmst000222 1 1 66 1 1 1 1 H66 1 1 H66 H 0.636 6.747 -7.536 bmst000222 1 1 67 1 1 1 1 H67 1 1 H67 H 2.636 2.429 -6.437 bmst000222 1 1 68 1 1 1 1 H68 1 1 H68 H 2.509 3.213 -4.859 bmst000222 1 1 69 1 1 1 1 H69 1 1 H69 H -1.623 -1.873 3.078 bmst000222 1 1 70 1 1 1 1 H70 1 1 H70 H -2.003 -3.196 4.209 bmst000222 1 1 71 1 1 1 1 H71 1 1 H71 H 0.109 2.213 -6.483 bmst000222 1 1 72 1 1 1 1 H72 1 1 H72 H 0.038 3.155 -4.989 bmst000222 1 1 73 1 1 1 1 H73 1 1 H73 H 0.771 -2.049 -4.994 bmst000222 1 1 74 1 1 1 1 H74 1 1 H74 H -0.426 0.022 -1.359 bmst000222 1 1 75 1 1 1 1 H75 1 1 H75 H -1.641 -0.850 -2.311 bmst000222 1 1 76 1 1 1 1 H76 1 1 H76 H -0.913 0.635 -2.942 bmst000222 1 1 77 1 1 1 1 H77 1 1 H77 H -0.932 -2.006 -4.523 bmst000222 1 1 78 1 1 1 1 H78 1 1 H78 H -0.142 -0.526 -5.078 bmst000222 1 1 79 1 1 1 1 H79 1 1 H79 H 1.894 0.008 4.612 bmst000222 1 1 80 1 1 1 1 H80 1 1 H80 H 0.369 -3.201 4.996 bmst000222 1 1 81 1 1 1 1 H81 1 1 H81 H -1.112 0.177 4.198 bmst000222 1 1 82 1 1 1 1 H82 1 1 H82 H -1.522 -1.411 5.952 bmst000222 1 1 83 1 1 1 1 H83 1 1 H83 H 1.570 -1.109 1.410 bmst000222 1 1 84 1 1 1 1 H84 1 1 H84 H -0.025 4.727 3.619 bmst000222 1 stop_ save_