data_bmst000112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000112 _Entry.Title NAD _Entry.Version_type update _Entry.Submission_date 2007-01-05 _Entry.Accession_date 2007-01-05 _Entry.Last_release_date 2011-09-14 _Entry.Original_release_date 2007-01-05 _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 NAD 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. ? bmst000112 2 John Markley L. ? bmst000112 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 bmst000112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000112 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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000112 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000112 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000112 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000112 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000112 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000112 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 . . NAD_3305_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000112 2 . . NAD_3305.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000112 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000112 _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. ? bmst000112 1 2 T. Barrett T. ? ? bmst000112 1 3 D. Benson D. A. ? bmst000112 1 4 S. Bryant S. H. ? bmst000112 1 5 K. Canese K. ? ? bmst000112 1 6 V. Chetvenin V. ? ? bmst000112 1 7 D. Church D. M. ? bmst000112 1 8 M. DiCuccio M. ? ? bmst000112 1 9 R. Edgar R. ? ? bmst000112 1 10 S. Federhen S. ? ? bmst000112 1 11 L. Geer L. Y. ? bmst000112 1 12 W. Helmberg W. ? ? bmst000112 1 13 Y. Kapustin Y. ? ? bmst000112 1 14 D. Kenton D. L. ? bmst000112 1 15 O. Khovayko O. ? ? bmst000112 1 16 D. Lipman D. J. ? bmst000112 1 17 T. Madden T. L. ? bmst000112 1 18 D. Maglott D. R. ? bmst000112 1 19 J. Ostell J. ? ? bmst000112 1 20 K. Pruitt K. D. ? bmst000112 1 21 G. Schuler G. D. ? bmst000112 1 22 L. Schriml L. M. ? bmst000112 1 23 E. Sequeira E. ? ? bmst000112 1 24 S. Sherry S. T. ? bmst000112 1 25 K. Sirotkin K. ? ? bmst000112 1 26 A. Souvorov A. ? ? bmst000112 1 27 G. Starchenko G. ? ? bmst000112 1 28 T. Suzek T. O. ? bmst000112 1 29 R. Tatusov R. ? ? bmst000112 1 30 T. Tatusova T. A. ? bmst000112 1 31 L. Bagner L. ? ? bmst000112 1 32 E. Yaschenko E. ? ? bmst000112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000112 _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 $NAD yes native no no ? ? ? bmst000112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NAD _Entity.Sf_category entity _Entity.Sf_framecode NAD _Entity.Entry_ID bmst000112 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name NAD _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 bmst000112 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 bmst000112 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name NAD _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/f/h36H,22-23H2 ; _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 H27 N7 O14 P2' _Chem_comp.Formula_weight 663.4251020000 _Chem_comp.Formula_mono_iso_wt_nat 663.109121632 _Chem_comp.Formula_mono_iso_wt_13C 684.179573226 _Chem_comp.Formula_mono_iso_wt_15N 670.088365885 _Chem_comp.Formula_mono_iso_wt_13C_15N 684.179573226 _Chem_comp.Image_file_name bmst000112.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000112.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 'Nicotinamide dinucleotide' synonym bmst000112 1 'Codehydrase I' synonym bmst000112 1 DPN synonym bmst000112 1 'Nicotineamide adenine dinucleotide' synonym bmst000112 1 'beta-Nicotinamide adenine dinucleotide' synonym bmst000112 1 'Nicotinamide adenine dinucleotide' synonym bmst000112 1 'Nadide [USAN:BAN:INN:JAN]' synonym bmst000112 1 Enzopride synonym bmst000112 1 CO-1 synonym bmst000112 1 'Oxidized diphosphopyridine nucleotide' synonym bmst000112 1 'BRN 3584133' synonym bmst000112 1 NAD+ synonym bmst000112 1 NAD synonym bmst000112 1 'Nicotinamide-adenine dinucleotide' synonym bmst000112 1 'beta-Diphosphopyridine nucleotide' synonym bmst000112 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt ; synonym bmst000112 1 Nadide synonym bmst000112 1 ; Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt ; synonym bmst000112 1 beta-NAD synonym bmst000112 1 'Codehydrogenase I' synonym bmst000112 1 'Diphosphopyridine nucleotide' synonym bmst000112 1 'Nadidum [INN-Latin]' synonym bmst000112 1 'Pyridine, nucleotide diphosphate' synonym bmst000112 1 beta-NAD+ synonym bmst000112 1 'Coenzyme I' synonym bmst000112 1 ; Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-(aminocarbonyl)-1-beta-D-ribofuranosylpyridinium, inner salt ; synonym bmst000112 1 'Nadida [INN-Spanish]' synonym bmst000112 1 'Cozymase I' synonym bmst000112 1 NADIDE synonym bmst000112 1 'Adenine-nicotinamide dinucleotide' synonym bmst000112 1 ; 3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt ; synonym bmst000112 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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC bmst000112 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_TRADITIONAL bmst000112 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_CAS bmst000112 1 ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[(2R,3R,4R,5R)-5-(5-carbamoyl-1-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinic acid ; IUPAC_OPENEYE bmst000112 1 ; [[(2R,3R,4R,5R)-5-(5-aminocarbonylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid ; IUPAC_SYSTEMATIC bmst000112 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric ; C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N ; bmst000112 1 Canonical C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N bmst000112 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 C1 C ? ? ? ? 16.7103 3.4108 -1.892 -0.033 3.893 1 bmst000112 1 C2 C ? ? ? ? 17.3781 2.6665 -0.695 -0.750 3.912 2 bmst000112 1 C3 C ? ? ? ? 15.7318 3.2046 -2.042 1.014 3.002 3 bmst000112 1 C4 C ? ? ? ? 16.0890 1.5098 0.131 0.635 2.135 4 bmst000112 1 C5 C ? ? ? ? 2.0000 -1.0551 -0.379 -4.270 3.167 5 bmst000112 1 C6 C ? ? ? ? 5.2619 -1.5551 -2.086 -2.880 -0.592 6 bmst000112 1 C7 C ? ? ? ? 6.7523 2.0939 0.754 -0.925 -3.551 7 bmst000112 1 C8 C ? ? ? ? 11.9209 2.6281 0.943 4.979 -0.116 8 bmst000112 1 C9 C ? ? ? ? 17.0675 1.7160 0.320 -0.433 3.000 9 bmst000112 1 C10 C ? ? ? ? 3.7321 -2.0551 -2.219 -3.310 1.484 10 bmst000112 1 C11 C ? ? ? ? 2.8660 -2.5551 -2.540 -3.506 2.843 11 bmst000112 1 C12 C ? ? ? ? 3.7321 -1.0551 -0.915 -3.653 1.113 12 bmst000112 1 C13 C ? ? ? ? 5.9423 1.5075 1.037 -2.273 -2.924 13 bmst000112 1 C14 C ? ? ? ? 12.8337 2.2198 -0.297 4.124 0.049 14 bmst000112 1 C15 C ? ? ? ? 4.9917 1.8182 0.142 -3.397 -3.463 15 bmst000112 1 C16 C ? ? ? ? 13.0400 1.2413 -1.514 4.785 0.742 16 bmst000112 1 C17 C ? ? ? ? 4.4025 1.0102 0.207 -4.418 -2.303 17 bmst000112 1 C18 C ? ? ? ? 14.0343 1.1350 -2.032 3.652 1.701 18 bmst000112 1 C19 C ? ? ? ? 4.9889 0.2002 0.352 -3.523 -1.053 19 bmst000112 1 C20 C ? ? ? ? 14.4426 2.0479 -1.229 2.441 1.183 20 bmst000112 1 C21 C ? ? ? ? 17.7353 0.9717 1.595 -1.254 3.051 21 bmst000112 1 N22 N ? ? ? ? 2.8660 -3.5551 -3.755 -3.170 3.368 22 bmst000112 1 N23 N ? ? ? ? 18.7138 1.1779 2.365 -1.253 1.929 23 bmst000112 1 N24 N ? ? ? ? 2.0000 -2.0551 -1.593 -3.983 3.671 24 bmst000112 1 N25 N ? ? ? ? 2.8660 -0.5551 0.047 -4.134 1.906 25 bmst000112 1 N26 N ? ? ? ? 4.6783 -2.3598 -2.936 -2.824 0.402 26 bmst000112 1 N27 N ? ? ? ? 4.6783 -0.7504 -0.840 -3.378 -0.242 27 bmst000112 1 N28 N ? ? ? ? 15.4211 2.2541 -1.027 1.340 2.163 28 bmst000112 1 O29 O ? ? ? ? 4.6844 2.7698 0.686 -3.903 -4.671 29 bmst000112 1 O30 O ? ? ? ? 12.3695 0.4993 -2.541 5.196 -0.144 30 bmst000112 1 O31 O ? ? ? ? 3.4025 1.0119 1.393 -5.173 -2.411 31 bmst000112 1 O32 O ? ? ? ? 14.5328 0.2681 -3.417 3.478 1.659 32 bmst000112 1 O33 O ? ? ? ? 9.0615 1.4619 2.287 0.530 -0.633 33 bmst000112 1 O34 O ? ? ? ? 10.6063 3.3629 3.304 4.537 -2.855 34 bmst000112 1 O35 O ? ? ? ? 17.4247 0.0212 1.877 -1.845 4.081 35 bmst000112 1 O36 O ? ? ? ? 7.8888 3.0820 -0.010 1.256 -1.525 36 bmst000112 1 O37 O ? ? ? ? 9.7897 1.5372 0.684 4.325 -3.033 37 bmst000112 1 O38 O ? ? ? ? 5.9405 0.5075 0.750 -2.224 -1.523 38 bmst000112 1 O39 O ? ? ? ? 13.7006 2.7183 0.023 2.985 0.868 39 bmst000112 1 O40 O ? ? ? ? 7.6651 1.6856 1.713 0.073 -3.113 40 bmst000112 1 O41 O ? ? ? ? 11.1109 2.0417 1.995 4.229 -0.762 41 bmst000112 1 O42 O ? ? ? ? 9.2852 2.8584 2.279 2.328 -2.378 42 bmst000112 1 P43 P ? ? ? ? 8.4752 2.2720 1.404 1.047 -1.890 43 bmst000112 1 P44 P ? ? ? ? 10.1980 2.4500 1.921 3.929 -2.335 44 bmst000112 1 H45 H ? ? ? ? 16.9029 4.0002 -2.711 -0.289 4.555 45 bmst000112 1 H46 H ? ? ? ? 17.9848 2.7944 -0.537 -1.569 4.605 46 bmst000112 1 H47 H ? ? ? ? 15.3177 3.6661 -2.945 1.608 2.917 47 bmst000112 1 H48 H ? ? ? ? 15.8964 0.9205 0.868 0.974 1.419 48 bmst000112 1 H49 H ? ? ? ? 1.4631 -0.7451 0.347 -4.650 3.880 49 bmst000112 1 H50 H ? ? ? ? 5.8819 -1.5551 -2.301 -2.561 -1.603 50 bmst000112 1 H51 H ? ? ? ? 7.0999 2.6073 0.880 -0.992 -4.634 51 bmst000112 1 H52 H ? ? ? ? 6.3070 2.5254 -0.257 -0.583 -3.312 52 bmst000112 1 H53 H ? ? ? ? 12.2685 3.1415 1.356 5.268 0.853 53 bmst000112 1 H54 H ? ? ? ? 11.4757 3.0596 0.696 5.876 -0.692 54 bmst000112 1 H55 H ? ? ? ? 6.4942 1.2251 2.087 -2.548 -3.092 55 bmst000112 1 H56 H ? ? ? ? 12.8024 2.8390 -0.606 3.756 -0.941 56 bmst000112 1 H57 H ? ? ? ? 5.4309 2.2558 -0.884 -3.032 -3.608 57 bmst000112 1 H58 H ? ? ? ? 13.2612 0.6621 -1.237 5.671 1.319 58 bmst000112 1 H59 H ? ? ? ? 4.1220 1.5631 -0.681 -5.063 -2.240 59 bmst000112 1 H60 H ? ? ? ? 14.6535 1.1664 -1.708 3.866 2.728 60 bmst000112 1 H61 H ? ? ? ? 5.4266 -0.2390 1.114 -3.946 -0.394 61 bmst000112 1 H62 H ? ? ? ? 14.6041 2.6465 -1.703 1.991 0.300 62 bmst000112 1 H63 H ? ? ? ? 2.3291 -3.8651 -3.975 -3.591 4.262 63 bmst000112 1 H64 H ? ? ? ? 3.4030 -3.8651 -4.526 -3.082 2.718 64 bmst000112 1 H65 H ? ? ? ? 19.1279 0.7165 3.145 -1.899 1.944 65 bmst000112 1 H66 H ? ? ? ? 18.9064 1.7673 2.006 -0.998 1.016 66 bmst000112 1 H67 H ? ? ? ? 5.1000 3.2298 -0.018 -4.325 -5.188 67 bmst000112 1 H68 H ? ? ? ? 12.5601 -0.0907 -2.470 4.712 -0.984 68 bmst000112 1 H69 H ? ? ? ? 3.0935 1.5494 1.559 -5.291 -3.365 69 bmst000112 1 H70 H ? ? ? ? 14.2219 -0.2683 -3.750 4.092 0.971 70 bmst000112 1 H71 H ? ? ? ? 8.8084 0.8960 3.244 0.653 -0.762 71 bmst000112 1 H72 H ? ? ? ? 10.2428 3.8651 3.279 4.743 -3.805 72 bmst000112 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmst000112 1 C2 C2 ? bmst000112 1 C3 C3 ? bmst000112 1 C4 C4 ? bmst000112 1 C5 C5 ? bmst000112 1 C6 C6 ? bmst000112 1 C7 C7 ? bmst000112 1 C8 C8 ? bmst000112 1 C9 C9 ? bmst000112 1 C10 C10 ? bmst000112 1 C11 C11 ? bmst000112 1 C12 C12 ? bmst000112 1 C13 C13 ? bmst000112 1 C14 C14 ? bmst000112 1 C15 C15 ? bmst000112 1 C16 C16 ? bmst000112 1 C17 C17 ? bmst000112 1 C18 C18 ? bmst000112 1 C19 C19 ? bmst000112 1 C20 C20 ? bmst000112 1 C21 C21 ? bmst000112 1 N22 N22 ? bmst000112 1 N23 N23 ? bmst000112 1 N24 N24 ? bmst000112 1 N25 N25 ? bmst000112 1 N26 N26 ? bmst000112 1 N27 N27 ? bmst000112 1 N28 N28 ? bmst000112 1 O29 O29 ? bmst000112 1 O30 O30 ? bmst000112 1 O31 O31 ? bmst000112 1 O32 O32 ? bmst000112 1 O33 O33 ? bmst000112 1 O34 O34 ? bmst000112 1 O35 O35 ? bmst000112 1 O36 O36 ? bmst000112 1 O37 O37 ? bmst000112 1 O38 O38 ? bmst000112 1 O39 O39 ? bmst000112 1 O40 O40 ? bmst000112 1 O41 O41 ? bmst000112 1 O42 O42 ? bmst000112 1 P43 P43 ? bmst000112 1 P44 P44 ? bmst000112 1 H45 H45 ? bmst000112 1 H46 H46 ? bmst000112 1 H47 H47 ? bmst000112 1 H48 H48 ? bmst000112 1 H49 H49 ? bmst000112 1 H50 H50 ? bmst000112 1 H51 H51 ? bmst000112 1 H52 H52 ? bmst000112 1 H53 H53 ? bmst000112 1 H54 H54 ? bmst000112 1 H55 H55 ? bmst000112 1 H56 H56 ? bmst000112 1 H57 H57 ? bmst000112 1 H58 H58 ? bmst000112 1 H59 H59 ? bmst000112 1 H60 H60 ? bmst000112 1 H61 H61 ? bmst000112 1 H62 H62 ? bmst000112 1 H63 H63 ? bmst000112 1 H64 H64 ? bmst000112 1 H65 H65 ? bmst000112 1 H66 H66 ? bmst000112 1 H67 H67 ? bmst000112 1 H68 H68 ? bmst000112 1 H69 H69 ? bmst000112 1 H70 H70 ? bmst000112 1 H71 H71 ? bmst000112 1 H72 H72 ? bmst000112 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 DOUB C1 C2 ? bmst000112 1 2 covalent SING C1 C3 ? bmst000112 1 3 covalent SING C1 H45 ? bmst000112 1 4 covalent SING C2 C9 ? bmst000112 1 5 covalent SING C2 H46 ? bmst000112 1 6 covalent DOUB C3 N28 ? bmst000112 1 7 covalent SING C3 H47 ? bmst000112 1 8 covalent DOUB C4 C9 ? bmst000112 1 9 covalent SING C4 N28 ? bmst000112 1 10 covalent SING C4 H48 ? bmst000112 1 11 covalent DOUB C5 N24 ? bmst000112 1 12 covalent SING C5 N25 ? bmst000112 1 13 covalent SING C5 H49 ? bmst000112 1 14 covalent DOUB C6 N26 ? bmst000112 1 15 covalent SING C6 N27 ? bmst000112 1 16 covalent SING C6 H50 ? bmst000112 1 17 covalent SING C13 C7 ? bmst000112 1 18 covalent SING C7 O40 ? bmst000112 1 19 covalent SING C7 H51 ? bmst000112 1 20 covalent SING C7 H52 ? bmst000112 1 21 covalent SING C14 C8 ? bmst000112 1 22 covalent SING C8 O41 ? bmst000112 1 23 covalent SING C8 H53 ? bmst000112 1 24 covalent SING C8 H54 ? bmst000112 1 25 covalent SING C9 C21 ? bmst000112 1 26 covalent DOUB C10 C11 ? bmst000112 1 27 covalent SING C10 C12 ? bmst000112 1 28 covalent SING C10 N26 ? bmst000112 1 29 covalent SING C11 N22 ? bmst000112 1 30 covalent SING C11 N24 ? bmst000112 1 31 covalent DOUB C12 N25 ? bmst000112 1 32 covalent SING C12 N27 ? bmst000112 1 33 covalent SING C13 C15 ? bmst000112 1 34 covalent SING C13 O38 ? bmst000112 1 35 covalent SING C13 H55 ? bmst000112 1 36 covalent SING C14 C16 ? bmst000112 1 37 covalent SING C14 O39 ? bmst000112 1 38 covalent SING C14 H56 ? bmst000112 1 39 covalent SING C15 C17 ? bmst000112 1 40 covalent SING C15 O29 ? bmst000112 1 41 covalent SING C15 H57 ? bmst000112 1 42 covalent SING C16 C18 ? bmst000112 1 43 covalent SING C16 O30 ? bmst000112 1 44 covalent SING C16 H58 ? bmst000112 1 45 covalent SING C17 C19 ? bmst000112 1 46 covalent SING C17 O31 ? bmst000112 1 47 covalent SING C17 H59 ? bmst000112 1 48 covalent SING C18 C20 ? bmst000112 1 49 covalent SING C18 O32 ? bmst000112 1 50 covalent SING C18 H60 ? bmst000112 1 51 covalent SING C19 N27 ? bmst000112 1 52 covalent SING C19 O38 ? bmst000112 1 53 covalent SING C19 H61 ? bmst000112 1 54 covalent SING C20 N28 ? bmst000112 1 55 covalent SING C20 O39 ? bmst000112 1 56 covalent SING C20 H62 ? bmst000112 1 57 covalent SING C21 N23 ? bmst000112 1 58 covalent DOUB C21 O35 ? bmst000112 1 59 covalent SING N22 H63 ? bmst000112 1 60 covalent SING N22 H64 ? bmst000112 1 61 covalent SING N23 H65 ? bmst000112 1 62 covalent SING N23 H66 ? bmst000112 1 63 covalent SING O29 H67 ? bmst000112 1 64 covalent SING O30 H68 ? bmst000112 1 65 covalent SING O31 H69 ? bmst000112 1 66 covalent SING O32 H70 ? bmst000112 1 67 covalent SING O33 P43 ? bmst000112 1 68 covalent SING O33 H71 ? bmst000112 1 69 covalent SING O34 P44 ? bmst000112 1 70 covalent SING O34 H72 ? bmst000112 1 71 covalent DOUB O36 P43 ? bmst000112 1 72 covalent DOUB O37 P44 ? bmst000112 1 73 covalent SING O40 P43 ? bmst000112 1 74 covalent SING O41 P44 ? bmst000112 1 75 covalent SING O42 P43 ? bmst000112 1 76 covalent SING O42 P44 ? bmst000112 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 148694 sid ? NAD ? 'matching entry' ? bmst000112 1 no PubChem 5892 cid ? NAD ? 'matching entry' ? bmst000112 1 no PubChem 3305 sid ? NAD ? 'matching entry' ? bmst000112 1 no KEGG C00003 'compound ID' ? NAD ? 'matching entry' ? bmst000112 1 no 'CAS Registry' 159929-29-0 'registry number' ? NAD ? 'matching entry' ? bmst000112 1 no 'CAS Registry' 30429-30-2 'registry number' ? NAD ? 'matching entry' ? bmst000112 1 no 'CAS Registry' 53-84-9 'registry number' ? NAD ? 'matching entry' ? bmst000112 1 no CHEBI 15846 ? ? NAD ? 'matching entry' ? bmst000112 1 no EINECS 200-184-4 ? ? NAD ? 'matching entry' ? bmst000112 1 no NSC 20272 ? ? NAD ? 'matching entry' ? bmst000112 1 no 'Beilstein Handbook Reference' 5-26-16-00399 ? ? NAD ? 'matching entry' ? bmst000112 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 bmst000112 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000112 _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 bmst000112 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000112 1 'chemical shift calculation' bmst000112 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 bmst000112 _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 ? bmst000112 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000112 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000112 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000112 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 bmst000112 _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 bmst000112 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 bmst000112 _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 C1 C ? 129.501 ? NAD ? ? bmst000112 1 2 1 1 1 1 C2 C ? 150.465 ? NAD ? ? bmst000112 1 3 1 1 1 1 C3 C ? 142.296 ? NAD ? ? bmst000112 1 4 1 1 1 1 C4 C ? 142.333 ? NAD ? ? bmst000112 1 5 1 1 1 1 C5 C ? 156.889 ? NAD ? ? bmst000112 1 6 1 1 1 1 C6 C ? 136.892 ? NAD ? ? bmst000112 1 7 1 1 1 1 C7 C ? 71.065 ? NAD ? ? bmst000112 1 8 1 1 1 1 C8 C ? 67.385 ? NAD ? ? bmst000112 1 9 1 1 1 1 C9 C ? 135.954 ? NAD ? ? bmst000112 1 10 1 1 1 1 C10 C ? 118.540 ? NAD ? ? bmst000112 1 11 1 1 1 1 C11 C ? 155.013 ? NAD ? ? bmst000112 1 12 1 1 1 1 C12 C ? 148.881 ? NAD ? ? bmst000112 1 13 1 1 1 1 C13 C ? 79.346 ? NAD ? ? bmst000112 1 14 1 1 1 1 C14 C ? 86.927 ? NAD ? ? bmst000112 1 15 1 1 1 1 C15 C ? 74.284 ? NAD ? ? bmst000112 1 16 1 1 1 1 C16 C ? 68.555 ? NAD ? ? bmst000112 1 17 1 1 1 1 C17 C ? 76.187 ? NAD ? ? bmst000112 1 18 1 1 1 1 C18 C ? 73.563 ? NAD ? ? bmst000112 1 19 1 1 1 1 C19 C ? 89.507 ? NAD ? ? bmst000112 1 20 1 1 1 1 C20 C ? 97.229 ? NAD ? ? bmst000112 1 21 1 1 1 1 C21 C ? 161.053 ? NAD ? ? bmst000112 1 22 1 1 1 1 N22 N ? 84.496 ? NAD ? ? bmst000112 1 23 1 1 1 1 N23 N ? 107.211 ? NAD ? ? bmst000112 1 24 1 1 1 1 N24 N ? 263.107 ? NAD ? ? bmst000112 1 25 1 1 1 1 N25 N ? 251.026 ? NAD ? ? bmst000112 1 26 1 1 1 1 N26 N ? 270.852 ? NAD ? ? bmst000112 1 27 1 1 1 1 N27 N ? 177.786 ? NAD ? ? bmst000112 1 28 1 1 1 1 N28 N ? 215.207 ? NAD ? ? bmst000112 1 29 1 1 1 1 P43 P ? -5.132 ? NAD ? ? bmst000112 1 30 1 1 1 1 P44 P ? -6.649 ? NAD ? ? bmst000112 1 31 1 1 1 1 H45 H ? 9.537 ? NAD ? ? bmst000112 1 32 1 1 1 1 H46 H ? 10.170 ? NAD ? ? bmst000112 1 33 1 1 1 1 H47 H ? 10.595 ? NAD ? ? bmst000112 1 34 1 1 1 1 H48 H ? 10.690 ? NAD ? ? bmst000112 1 35 1 1 1 1 H49 H ? 10.352 ? NAD ? ? bmst000112 1 36 1 1 1 1 H50 H ? 8.163 ? NAD ? ? bmst000112 1 37 1 1 1 1 H51 H ? 5.927 ? NAD ? ? bmst000112 1 38 1 1 1 1 H52 H ? 5.539 ? NAD ? ? bmst000112 1 39 1 1 1 1 H53 H ? 5.685 ? NAD ? ? bmst000112 1 40 1 1 1 1 H54 H ? 5.662 ? NAD ? ? bmst000112 1 41 1 1 1 1 H55 H ? 5.669 ? NAD ? ? bmst000112 1 42 1 1 1 1 H56 H ? 5.218 ? NAD ? ? bmst000112 1 43 1 1 1 1 H57 H ? 4.593 ? NAD ? ? bmst000112 1 44 1 1 1 1 H58 H ? 4.986 ? NAD ? ? bmst000112 1 45 1 1 1 1 H59 H ? 4.718 ? NAD ? ? bmst000112 1 46 1 1 1 1 H60 H ? 4.859 ? NAD ? ? bmst000112 1 47 1 1 1 1 H61 H ? 7.720 ? NAD ? ? bmst000112 1 48 1 1 1 1 H62 H ? 6.079 ? NAD ? ? bmst000112 1 49 1 1 1 1 H63 H ? 5.471 ? NAD ? ? bmst000112 1 50 1 1 1 1 H64 H ? 5.847 ? NAD ? ? bmst000112 1 51 1 1 1 1 H65 H ? 5.875 ? NAD ? ? bmst000112 1 52 1 1 1 1 H66 H ? 7.399 ? NAD ? ? bmst000112 1 53 1 1 1 1 H67 H ? 1.187 ? NAD ? ? bmst000112 1 54 1 1 1 1 H68 H ? 0.952 ? NAD ? ? bmst000112 1 55 1 1 1 1 H69 H ? 3.215 ? NAD ? ? bmst000112 1 56 1 1 1 1 H70 H ? 4.058 ? NAD ? ? bmst000112 1 57 1 1 1 1 H71 H ? 4.944 ? NAD ? ? bmst000112 1 58 1 1 1 1 H72 H ? 4.947 ? NAD ? ? bmst000112 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 bmst000112 _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 bmst000112 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 C1 1 1 C1 C -1.892 -0.033 3.893 bmst000112 1 1 2 1 1 1 1 C2 1 1 C2 C -0.695 -0.750 3.912 bmst000112 1 1 3 1 1 1 1 C3 1 1 C3 C -2.042 1.014 3.002 bmst000112 1 1 4 1 1 1 1 C4 1 1 C4 C 0.131 0.635 2.135 bmst000112 1 1 5 1 1 1 1 C5 1 1 C5 C -0.379 -4.270 3.167 bmst000112 1 1 6 1 1 1 1 C6 1 1 C6 C -2.086 -2.880 -0.592 bmst000112 1 1 7 1 1 1 1 C7 1 1 C7 C 0.754 -0.925 -3.551 bmst000112 1 1 8 1 1 1 1 C8 1 1 C8 C 0.943 4.979 -0.116 bmst000112 1 1 9 1 1 1 1 C9 1 1 C9 C 0.320 -0.433 3.000 bmst000112 1 1 10 1 1 1 1 C10 1 1 C10 C -2.219 -3.310 1.484 bmst000112 1 1 11 1 1 1 1 C11 1 1 C11 C -2.540 -3.506 2.843 bmst000112 1 1 12 1 1 1 1 C12 1 1 C12 C -0.915 -3.653 1.113 bmst000112 1 1 13 1 1 1 1 C13 1 1 C13 C 1.037 -2.273 -2.924 bmst000112 1 1 14 1 1 1 1 C14 1 1 C14 C -0.297 4.124 0.049 bmst000112 1 1 15 1 1 1 1 C15 1 1 C15 C 0.142 -3.397 -3.463 bmst000112 1 1 16 1 1 1 1 C16 1 1 C16 C -1.514 4.785 0.742 bmst000112 1 1 17 1 1 1 1 C17 1 1 C17 C 0.207 -4.418 -2.303 bmst000112 1 1 18 1 1 1 1 C18 1 1 C18 C -2.032 3.652 1.701 bmst000112 1 1 19 1 1 1 1 C19 1 1 C19 C 0.352 -3.523 -1.053 bmst000112 1 1 20 1 1 1 1 C20 1 1 C20 C -1.229 2.441 1.183 bmst000112 1 1 21 1 1 1 1 C21 1 1 C21 C 1.595 -1.254 3.051 bmst000112 1 1 22 1 1 1 1 N22 1 1 N22 N -3.755 -3.170 3.368 bmst000112 1 1 23 1 1 1 1 N23 1 1 N23 N 2.365 -1.253 1.929 bmst000112 1 1 24 1 1 1 1 N24 1 1 N24 N -1.593 -3.983 3.671 bmst000112 1 1 25 1 1 1 1 N25 1 1 N25 N 0.047 -4.134 1.906 bmst000112 1 1 26 1 1 1 1 N26 1 1 N26 N -2.936 -2.824 0.402 bmst000112 1 1 27 1 1 1 1 N27 1 1 N27 N -0.840 -3.378 -0.242 bmst000112 1 1 28 1 1 1 1 N28 1 1 N28 N -1.027 1.340 2.163 bmst000112 1 1 29 1 1 1 1 O29 1 1 O29 O 0.686 -3.903 -4.671 bmst000112 1 1 30 1 1 1 1 O30 1 1 O30 O -2.541 5.196 -0.144 bmst000112 1 1 31 1 1 1 1 O31 1 1 O31 O 1.393 -5.173 -2.411 bmst000112 1 1 32 1 1 1 1 O32 1 1 O32 O -3.417 3.478 1.659 bmst000112 1 1 33 1 1 1 1 O33 1 1 O33 O 2.287 0.530 -0.633 bmst000112 1 1 34 1 1 1 1 O34 1 1 O34 O 3.304 4.537 -2.855 bmst000112 1 1 35 1 1 1 1 O35 1 1 O35 O 1.877 -1.845 4.081 bmst000112 1 1 36 1 1 1 1 O36 1 1 O36 O -0.010 1.256 -1.525 bmst000112 1 1 37 1 1 1 1 O37 1 1 O37 O 0.684 4.325 -3.033 bmst000112 1 1 38 1 1 1 1 O38 1 1 O38 O 0.750 -2.224 -1.523 bmst000112 1 1 39 1 1 1 1 O39 1 1 O39 O 0.023 2.985 0.868 bmst000112 1 1 40 1 1 1 1 O40 1 1 O40 O 1.713 0.073 -3.113 bmst000112 1 1 41 1 1 1 1 O41 1 1 O41 O 1.995 4.229 -0.762 bmst000112 1 1 42 1 1 1 1 O42 1 1 O42 O 2.279 2.328 -2.378 bmst000112 1 1 43 1 1 1 1 P43 1 1 P43 P 1.404 1.047 -1.890 bmst000112 1 1 44 1 1 1 1 P44 1 1 P44 P 1.921 3.929 -2.335 bmst000112 1 1 45 1 1 1 1 H45 1 1 H45 H -2.711 -0.289 4.555 bmst000112 1 1 46 1 1 1 1 H46 1 1 H46 H -0.537 -1.569 4.605 bmst000112 1 1 47 1 1 1 1 H47 1 1 H47 H -2.945 1.608 2.917 bmst000112 1 1 48 1 1 1 1 H48 1 1 H48 H 0.868 0.974 1.419 bmst000112 1 1 49 1 1 1 1 H49 1 1 H49 H 0.347 -4.650 3.880 bmst000112 1 1 50 1 1 1 1 H50 1 1 H50 H -2.301 -2.561 -1.603 bmst000112 1 1 51 1 1 1 1 H51 1 1 H51 H 0.880 -0.992 -4.634 bmst000112 1 1 52 1 1 1 1 H52 1 1 H52 H -0.257 -0.583 -3.312 bmst000112 1 1 53 1 1 1 1 H53 1 1 H53 H 1.356 5.268 0.853 bmst000112 1 1 54 1 1 1 1 H54 1 1 H54 H 0.696 5.876 -0.692 bmst000112 1 1 55 1 1 1 1 H55 1 1 H55 H 2.087 -2.548 -3.092 bmst000112 1 1 56 1 1 1 1 H56 1 1 H56 H -0.606 3.756 -0.941 bmst000112 1 1 57 1 1 1 1 H57 1 1 H57 H -0.884 -3.032 -3.608 bmst000112 1 1 58 1 1 1 1 H58 1 1 H58 H -1.237 5.671 1.319 bmst000112 1 1 59 1 1 1 1 H59 1 1 H59 H -0.681 -5.063 -2.240 bmst000112 1 1 60 1 1 1 1 H60 1 1 H60 H -1.708 3.866 2.728 bmst000112 1 1 61 1 1 1 1 H61 1 1 H61 H 1.114 -3.946 -0.394 bmst000112 1 1 62 1 1 1 1 H62 1 1 H62 H -1.703 1.991 0.300 bmst000112 1 1 63 1 1 1 1 H63 1 1 H63 H -3.975 -3.591 4.262 bmst000112 1 1 64 1 1 1 1 H64 1 1 H64 H -4.526 -3.082 2.718 bmst000112 1 1 65 1 1 1 1 H65 1 1 H65 H 3.145 -1.899 1.944 bmst000112 1 1 66 1 1 1 1 H66 1 1 H66 H 2.006 -0.998 1.016 bmst000112 1 1 67 1 1 1 1 H67 1 1 H67 H -0.018 -4.325 -5.188 bmst000112 1 1 68 1 1 1 1 H68 1 1 H68 H -2.470 4.712 -0.984 bmst000112 1 1 69 1 1 1 1 H69 1 1 H69 H 1.559 -5.291 -3.365 bmst000112 1 1 70 1 1 1 1 H70 1 1 H70 H -3.750 4.092 0.971 bmst000112 1 1 71 1 1 1 1 H71 1 1 H71 H 3.244 0.653 -0.762 bmst000112 1 1 72 1 1 1 1 H72 1 1 H72 H 3.279 4.743 -3.805 bmst000112 1 stop_ save_