# Minimized with a chisquare of 0.000981. ################################################################################ # # File: ura # Date: 08-Dec-97 13:28:49 # # This file was created by software developed by the # Nucleic Acid Database Project # # H. M. Berman, W. K. Olson, D. L. Beveridge, J. D. Westbrook, A. Gelbin, # T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). # The Nucleic Acid Database: A Comprehensive Relational Database of # Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759. # # Questions or comments should be directed to: # # # ndbadmin@ndbserver.rutgers.edu # ################################################################################ data_ura # _chem_comp.type base _chem_comp.id ura _chem_comp.parent ura _chem_comp.name uracil _chem_comp.formula 'H3 C5 N2 O2 ' _chem_comp.formula_weight 123.09 _chem_comp.number_atoms_all 12 _chem_comp.number_atoms_nh 9 _chem_comp.ndb_formal_charge 0 _chem_comp.model_details 'Model constructed for uracil with an N1-glycosidic linkage.' # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.charge _chem_comp_atom.model_cartn_x _chem_comp_atom.model_cartn_y _chem_comp_atom.model_cartn_z ura N1 N base 0 -1.5487 1.1551 4.2340 ura C2 C base 0 -2.9015 1.0118 4.4650 ura N3 N base 0 -3.2653 -0.1704 5.0626 ura C4 C base 0 -2.4274 -1.1962 5.4538 ura C5 C base 0 -1.0426 -0.9698 5.1766 ura C6 C base 0 -0.6608 0.1685 4.5884 ura O2 O base 0 -3.7174 1.8660 4.1655 ura O4 O base 0 -2.9045 -2.1980 5.9877 ura C1* C base 0 -1.0952 2.3979 3.5889 ura H3 H base 0 . . . ura H5 H base 0 . . . ura H6 H base 0 . . . # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd ura N1 C2 sing 1.3798 0.0096 ura C2 N3 sing 1.3737 0.0081 ura N3 C4 sing 1.3810 0.0102 ura C4 C5 sing 1.4304 0.0098 ura C5 C6 doub 1.3370 0.0090 ura C6 N1 sing 1.3737 0.0088 ura C2 O2 doub 1.2186 0.0081 ura C4 O4 doub 1.2314 0.0113 ura N1 C1* sing 1.4719 0.0148 ura N3 H3 sing . . ura C5 H5 sing . . ura C6 H6 sing . . # loop_ _ndb_chem_comp_bond.comp_id _ndb_chem_comp_bond.atom_id_1 _ndb_chem_comp_bond.atom_id_2 _ndb_chem_comp_bond.csd_bond_order _ndb_chem_comp_bond.dbsearch_id _ndb_chem_comp_bond.value_dist_calc _ndb_chem_comp_bond.value_dist _ndb_chem_comp_bond.value_dist_delta ura N1 C2 '1 ' ura 1.3799 1.3798 -0.0001 ura C2 N3 '1 ' ura 1.3737 1.3737 0.0000 ura N3 C4 '1 ' ura 1.3809 1.3810 0.0001 ura C4 C5 '1 ' ura 1.4303 1.4304 0.0001 ura C5 C6 '2 ' ura 1.3370 1.3370 0.0000 ura C6 N1 '1 ' ura 1.3737 1.3737 0.0000 ura C2 O2 2 ura 1.2186 1.2186 0.0000 ura C4 O4 2 ura 1.2314 1.2314 0.0000 ura N1 C1* 1 ura 1.4719 1.4719 0.0000 ura N3 H3 1 ura . . . ura C5 H5 1 ura . . . ura C6 H6 1 ura . . . # loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_angle_esd _chem_comp_angle.value_dist _chem_comp_angle.value_dist_esd ura C6 N1 C2 121.03 0.51 2.40 0.01 ura N1 C2 N3 114.92 0.70 2.32 0.01 ura C2 N3 C4 126.96 0.88 2.46 0.01 ura N3 C4 C5 114.50 0.87 2.36 0.01 ura C4 C5 C6 119.75 0.74 2.39 0.01 ura C5 C6 N1 122.69 0.53 2.38 0.01 ura N1 C2 O2 122.86 0.71 2.28 0.01 ura N3 C2 O2 122.21 0.79 2.27 0.01 ura N3 C4 O4 119.48 0.78 2.26 0.01 ura C5 C4 O4 126.01 0.67 2.37 0.01 ura C6 N1 C1* 121.30 1.42 2.48 0.02 ura C2 N1 C1* 117.54 1.32 2.44 0.01 # loop_ _chem_comp_tor.id _chem_comp_tor.comp_id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 N1-C2-N3-C4 ura N1 C2 N3 C4 C2-N3-C4-C5 ura C2 N3 C4 C5 N3-C4-C5-C6 ura N3 C4 C5 C6 C4-C5-C6-N1 ura C4 C5 C6 N1 C5-C6-N1-C2 ura C5 C6 N1 C2 C6-N1-C2-N3 ura C6 N1 C2 N3 C6-N1-C2-O2 ura C6 N1 C2 O2 C4-N3-C2-O2 ura C4 N3 C2 O2 C2-N3-C4-O4 ura C2 N3 C4 O4 C6-C5-C4-O4 ura C6 C5 C4 O4 C5-C6-N1-C1* ura C5 C6 N1 C1* O2-C2-N1-C1* ura O2 C2 N1 C1* N3-C2-N1-C1* ura N3 C2 N1 C1* # loop_ _ndb_chem_comp_angle.comp_id _ndb_chem_comp_angle.atom_id_1 _ndb_chem_comp_angle.atom_id_2 _ndb_chem_comp_angle.atom_id_3 _ndb_chem_comp_angle.dbsearch_id _ndb_chem_comp_angle.value_angle_calc _ndb_chem_comp_angle.value_angle _ndb_chem_comp_angle.value_angle_delta ura C6 N1 C2 ura 121.06 121.03 -0.03 ura N1 C2 N3 ura 114.95 114.92 -0.03 ura C2 N3 C4 ura 127.00 126.96 -0.04 ura N3 C4 C5 ura 114.52 114.50 -0.02 ura C4 C5 C6 ura 119.77 119.75 -0.02 ura C5 C6 N1 ura 122.71 122.69 -0.02 ura N1 C2 O2 ura 122.85 122.86 0.01 ura N3 C2 O2 ura 122.20 122.21 0.01 ura N3 C4 O4 ura 119.48 119.48 0.00 ura C5 C4 O4 ura 126.01 126.01 0.00 ura C6 N1 C1* ura 121.35 121.30 -0.05 ura C2 N1 C1* ura 117.59 117.54 -0.05 # loop_ _ndb_chem_comp_tor.comp_id _ndb_chem_comp_tor.id _ndb_chem_comp_tor.dbsearch_id _ndb_chem_comp_tor.value_angle_calc _ndb_chem_comp_tor.value_angle _ndb_chem_comp_tor.value_angle_delta ura N1-C2-N3-C4 ura 0.58 0.58 0.00 ura C2-N3-C4-C5 ura 359.31 359.31 0.00 ura N3-C4-C5-C6 ura 0.24 0.24 0.00 ura C4-C5-C6-N1 ura 0.28 0.28 0.00 ura C5-C6-N1-C2 ura 359.59 359.59 0.00 ura C6-N1-C2-N3 ura 360.00 360.00 0.00 ura C6-N1-C2-O2 ura 179.92 179.92 0.00 ura C4-N3-C2-O2 ura 180.66 180.66 0.00 ura C2-N3-C4-O4 ura 179.57 179.58 0.01 ura C6-C5-C4-O4 ura 179.95 179.95 0.00 ura C5-C6-N1-C1* ura 179.93 179.92 -0.01 ura O2-C2-N1-C1* ura 359.59 359.59 0.00 ura N3-C2-N1-C1* ura 179.67 179.67 0.00 # loop_ _chem_comp_tor_value.comp_id _chem_comp_tor_value.tor_id _chem_comp_tor_value.angle _chem_comp_tor_value.angle_esd _chem_comp_tor_value.dist _chem_comp_tor_value.dist_esd ura N1-C2-N3-C4 0.58 3.18 2.79 0.01 ura C2-N3-C4-C5 359.31 2.81 2.81 0.01 ura N3-C4-C5-C6 0.24 2.58 2.67 0.01 ura C4-C5-C6-N1 0.28 1.31 2.79 0.01 ura C5-C6-N1-C2 359.59 2.42 2.81 0.01 ura C6-N1-C2-N3 360.00 3.54 2.67 0.01 ura C6-N1-C2-O2 179.92 3.05 3.52 0.01 ura C4-N3-C2-O2 180.66 2.90 3.56 0.01 ura C2-N3-C4-O4 179.58 2.85 3.55 0.01 ura C6-C5-C4-O4 179.95 2.82 3.55 0.01 ura C5-C6-N1-C1* 179.92 4.33 3.72 0.02 ura O2-C2-N1-C1* 359.59 4.32 2.74 0.03 ura N3-C2-N1-C1* 179.67 4.57 3.67 0.01 # loop_ _ndb_constraint.name _ndb_constraint.label _ndb_constraint.db _ndb_constraint.dbsearch_id _ndb_constraint.text _ndb_constraint.test_number _ndb_constraint.description . (t1) csd ura 't1 *coordinates .gt. 0' 1 . . (t2) csd ura 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd ura 't3 *sigf 1-2' 3 . . (t4) csd ura 't4 *maxatomicno .le. 30' 4 . . . csd ura 'screen -3 -4 -5 -6 -7 -8 -9 -10 -11 -12 -19 -20' . ;Screen 3 to 12 is for removal of transition metals, and 19 and 20 are lanthanides and actinides. The use of maxatomicno obviates most of these, but screens should make the search faster. ; # loop_ _ndb_dbitem.id _ndb_dbitem.dbsearch_id _ndb_dbitem.molecule_id _ndb_dbitem.r_factor _ndb_dbitem.sigma _ndb_dbitem.compound _ndb_dbitem.citation adypur10 ura 1 5.70 0.006-0.010A ;SODIUM ADENYLYL-(3'-5')-URIDINE DINUCLEOTIDE HEXAHYDRATE ; ;N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM,A.RICH 1976, J.MOL.BIOL., 104, 109 ; adypur10 ura 2 5.70 0.006-0.010A ;SODIUM ADENYLYL-(3'-5')-URIDINE DINUCLEOTIDE HEXAHYDRATE ; ;N.C.SEEMAN,J.M.ROSENBERG,F.L.SUDDATH,J.J.P.KIM,A.RICH 1976, J.MOL.BIOL., 104, 109 ; aurcpb ura 1 5.50 0.001-0.005A ;2'-ACETYLURIDINE-3',5'-CYCLOPHOSPHATE BENZYL ESTER ; 'W.DEPMEIER,J.ENGELS,K.H.KLASKA 1977, ACTA CRYSTALLOGR.,SECT.B, 33, 2436' benxex ura 1 3.50 0.006-0.010A 1-(2,2-DIMETHYL-1,3-DIOXAN-5-YL)-URACIL ;YU.YU.SAMITOV,I.N.GONCHAROVA,N.P.RAMZAEVA,A.F.MISHNEV,YA.YA.BLEIDELIS 1981, KHIM.GET.SOEDIN.,SSSR,, 1523 ; beurid10 ura 1 3.30 0.001-0.005A URIDINE ;E.A.GREEN,R.D.ROSENSTEIN,R.SHIONO,D.J.ABRAHAM,B.L.TRUS,R.E.MARSH 1975, ACTA CRYSTALLOGR.,SECT.B, 31, 102 ; beurid10 ura 2 3.30 0.001-0.005A URIDINE ;E.A.GREEN,R.D.ROSENSTEIN,R.SHIONO,D.J.ABRAHAM,B.L.TRUS,R.E.MARSH 1975, ACTA CRYSTALLOGR.,SECT.B, 31, 102 ; biyrik ura 1 4.40 0.001-0.005A 1-(2-CARBOXYETHYL)-URACIL 'S.FUJITA,A.TAKENAKA,Y.SASADA 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 2936' bofwic ura 1 4.10 0.001-0.005A '2'-DEOXY-2'-FLUOROURIDINE' 'C.MARCK,B.LESYNG,W.SAENGER 1982, J.MOL.STRUCT., 82, 77' budvur10 ura 1 5.30 0.001-0.005A 'ADENINE 1-(2-CARBOXYETHYL)-URACIL' 'S.FUJITA,A.TAKENAKA,Y.SASADA 1983, BULL.CHEM.SOC.JPN., 56, 2234' bufyik ura 1 2.90 0.001-0.005A '1-(2-CARBOXYETHYL)-URACIL PHENETHYLAMINE' 'T.ISHIDA,K.YAMAMOTO,M.INOUE 1983, BULL.CHEM.SOC.JPN., 56, 955' cekluz ura 1 4.90 0.001-0.005A 'DISODIUM URIDINE DIPHOSPHOGLUCOSE DIHYDRATE' 'Y.SUGAWARA,H.IWASAKI 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 389' ciryux ura 1 4.00 0.001-0.005A '1-(2-CARBAMOYLETHYL)URACIL 3-(2,4-DIOXO-1-PYRIMIDINYL)PROPIONAMIDE' ;S.FUJITA,A.TAKENAKA,R.SASADA 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 1605 ; daurid01 ura 1 3.95 0.001-0.005A ;3',5'-DIACETYLURIDINE (AT -170DEG.C) ; ;R.A.G.DE GRAAFF,G.ADMIRAAL,E.H.KOEN,C.ROMERS 1977, ACTA CRYSTALLOGR.,SECT.B, 33, 2459 ; fecfau ura 1 5.40 0.006-0.010A 1-(C-2-FLUORO-T-4-HYDROXY-C-3-HYDROXYMETHYL-R-1-CYCLOPENTYL)URACIL ;K.BIGGADIKE,A.D.BORTHWICK,A.M.EXALL,B.E.KIRK,S.M.ROBERTS,P.YOUDS,A.M.Z.SLAWIN,D.J.WILLIAMS 1987, J.CHEM.SOC.,CHEM.COMM.,, 255 ; fecfau ura 2 5.40 0.006-0.010A 1-(C-2-FLUORO-T-4-HYDROXY-C-3-HYDROXYMETHYL-R-1-CYCLOPENTYL)URACIL ;K.BIGGADIKE,A.D.BORTHWICK,A.M.EXALL,B.E.KIRK,S.M.ROBERTS,P.YOUDS,A.M.Z.SLAWIN,D.J.WILLIAMS 1987, J.CHEM.SOC.,CHEM.COMM.,, 255 ; funten ura 1 5.10 0.006-0.010A ;TRIETHYLAMMONIUM RP-URIDINE-3',5'-CYCLIC PHOSPHOROTHIOATE ; 'W.HINRICHS,M.STEIFA,W.SAENGER,F.ECKSTEIN 1987, NUCLEIC ACIDS RES., 15, 4945' gathoy ura 1 4.60 0.006-0.010A ;3'-AZIDO-2',3'-DIDEOXYURIDINE (AT 165 DEG.K, ANTIHUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) AGENT) CS-87 ; ;P.VAN ROEY,J.M.SALERNO,W.L.DUAX,C.K.CHU,M.K.AHN,R.F.SCHINAZI 1988, J.AM.CHEM.SOC., 110, 2277 ; gidzic10 ura 1 3.80 0.001-0.005A '1-(2-C-METHYL-BETA-D-RIBOFURANOSYL)URACIL DIHYDRATE' ;E.N.TSAPKINA,G.M.DZHAVADOVA,G.V.GURSKAYA,L.N.BEIGEL'MAN,S.N.MIKHAILOV,S.V.LINDEMAN 1988, KRISTALLOGRAFIYA, 33, 1415 ; hihtoh ura 1 5.10 0.006-0.010A ;(2'S,3'S,4'R)-5'-O-BENZOYL-3'-DEOXY-3'BETA-DIETHYLPHOSPHONO-2'-O-T-BUTYLDIMETHYLSILYLURIDINE ; ;W.L.MCELDOON,D.C.SWENSON,D.F.WIEMER 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 1552 ; jikbua ura 1 2.90 0.001-0.005A ;3'-FLUORO-2',3'-DIDEOXYURIDINE 1-(3-FLUORO-2,3-DIDEOXY-BETA-D-ERYTHROPENTOFURANOSYL)URACIL ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 898 ; jikbua ura 2 2.90 0.001-0.005A ;3'-FLUORO-2',3'-DIDEOXYURIDINE 1-(3-FLUORO-2,3-DIDEOXY-BETA-D-ERYTHROPENTOFURANOSYL)URACIL ; ;D.H.EVERAERT,O.M.PEETERS,N.M.BLATON,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 898 ; jucnok ura 1 5.10 0.006-0.010A ;2'-DEOXY-2'-(S)-PHENYLSULFINYL-URIDINE HEMIHYDRATE ; 'T.HATA,A.MATSUDA,T.MIYASAKA 1991, ANAL.SCI., 7, 989' jucpay ura 1 5.20 0.006-0.010A '2'-DEOXY-2'-(R)-PHENYLSULFINYL-URIDINE' 'T.HATA,A.MATSUDA,T.MIYASAKA 1991, ANAL.SCI., 7, 987' katyot ura 1 3.40 0.001-0.005A '2',3'-DIDEOXYURIDINE' ;P.VAN ROEY,J.M.SALERNO,C.K.CHU,R.F.SCHINAZI 1989, PROC.NAT.ACAD.SCI.USA, 86, 3929 ; kofguh ura 1 3.60 0.001-0.005A 1-((2R,6R)-6-HYDROXYMETHYL-1,4-DIOXAN-2-YL)URACIL ;H.L.DE WINTER,N.M.BLATON,O.M.PEETERS,C.J.DE RANTER,A.VAN AERSCHOT,P.HERDEWIJN 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 2420 ; lyfura ura 1 3.60 0.001-0.005A 1-BETA-D-LYXOFURANOSYLURACIL 'I.EKIEL,E.DARZYNKIEWICZ,G.I.BIRNBAUM,D.SHUGAR 1979, J.AM.CHEM.SOC., 101, 4724' metura01 ura 1 2.30 0.001-0.005A '1-METHYLPYRIMIDINE-2,4-DIONE (AT 15 DEG.K, NEUTRON STUDY) N-METHYLURACIL' 'R.K.MCMULLAN,B.M.CRAVEN 1989, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 45, 270' metura02 ura 1 2.40 0.001-0.005A '1-METHYLPYRIMIDINE-2,4-DIONE (AT 60 DEG.K, NEUTRON STUDY) N-METHYLURACIL' 'R.K.MCMULLAN,B.M.CRAVEN 1989, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 45, 270' metura03 ura 1 2.40 0.001-0.005A '1-METHYLPYRIMIDINE-2,4-DIONE (AT 123 DEG.K, NEUTRON STUDY) N-METHYLURACIL' 'R.K.MCMULLAN,B.M.CRAVEN 1989, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 45, 270' metura04 ura 1 4.70 0.001-0.005A ;1-METHYLURACIL (AT -110 DEG.C, REDETERMINATION OF D.W.GREEN ET AL,J.BIOL.CHEM., 237,3573,1962) ; 'W.MICKLITZ,B.LIPPERT,H.SCHOLLHORN,U.THEWALT 1989, J.HETEROCYCL.CHEM., 26, 1499' mxeurd ura 1 3.50 0.001-0.005A '2',3'-O-METHOXYMETHYLENE-URIDINE' ;A.J.DE KOK,C.ROMERS,H.P.M.DE LEEUW,C.ALTONA,J.H.VAN BOOM 1977, J.CHEM.SOC.,PERKIN TRANS.2,, 487 ; pabkos ura 1 5.70 0.006-0.010A ;1-(5(R)-ACETAMIDO-5,6-DIDEOXY-6-(P-TOLUENESULFONYL)-BETA-D-RIBOHEXOFURANOSYL)URACIL HEMIHYDRATE ; 'S.F.WNUK,N.K.DALLEY,M.J.ROBINS 1991, CAN.J.CHEM., 69, 2104' suromm ura 1 2.50 0.006-0.010A ;SODIUM URIDINE-5'-O-METHYLPHOSPHATE METHANOL SOLVATE ; 'J.D.HOOGENDORP,C.ROMERS 1978, ACTA CRYSTALLOGR.,SECT.B, 34, 2724' thfurc10 ura 1 4.20 0.001-0.005A TETRAHYDROFURANYL-URACIL 'C.H.M.VERDEGAAL,F.B.MARTENS,C.ROMERS 1979, J.CHEM.SOC.,PERKIN TRANS.2,, 833' thpyur ura 1 3.90 0.006-0.010A ;(+)-2'-O-TETRAHYDROPYRANYL-URIDINE (FOR STEREOISOMER SEE JOSCAV) ; 'P.H.STOTHART,I.D.BROWN 1973, ACTA CRYSTALLOGR.,SECT.B, 29, 2237' uraraf01 ura 1 3.00 0.001-0.005A '1-BETA-D-ARABINOFURANOSYL-URACIL (ABSOLUTE CONFIGURATION)' 'J.S.SHERFINSKI,R.E.MARSH 1974, ACTA CRYSTALLOGR.,SECT.B, 30, 873' uraraf10 ura 1 5.80 0.006-0.010A 1-BETA-D-ARABINOFURANOSYL-URACIL 'P.TOLLIN,H.R.WILSON,D.W.YOUNG 1973, ACTA CRYSTALLOGR.,SECT.B, 29, 1641' uridmp10 ura 1 5.10 0.006-0.010A ;URIDINE-3'-MONOPHOSPHATE MONOHYDRATE ; 'T.SRIKRISHNAN,S.M.FRIDEY,R.PARTHASARATHY 1979, J.AM.CHEM.SOC., 101, 3739' vanjez ura 1 5.30 0.006-0.010A '3'-AZIDO-2',3'-DIDEOXY-1-BETA-D-THREO-PENTOFURANOSYLURACIL' 'J.N.LOW,P.TOLLIN 1989, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 45, 664' vomfim ura 1 3.40 0.001-0.005A '2',3'-DIDEOXY-2',3'-ALPHA-METHYLENEURIDINE' ;L.H.KOOLE,S.NEIDLE,M.D.CRAWFORD,A.A.KRAYEVSKI,G.V.GURSKAYA,A.SANDSTROM,JIN-CHANG WU,WEIMIN TONG,J.CHATTOPADHYAYA 1991, J.ORG.CHEM., 56, 6884 ; vomgaf ura 1 5.42 0.006-0.010A ;2'3'-DI-O-ACETYL-5'-(R)-FLUORO-5'-S-(4-METHOXYPHENYL)-5'-THIOURIDINE (ABSOLUTE CONFIGURATION BY ETA REFINEMENT) ; 'M.J.ROBINS,S.F.WNUK,K.B.MULLAH,N.K.DALLEY 1991, J.ORG.CHEM., 56, 6878' voyvag ura 1 6.00 0.006-0.010A ;2'-DEOXY-2'(S-S)-((4-METHOXYPHENYL)SULFINYL)URIDINE (ABSOLUTE CONFIGURATION BY ETA REFINEMENT) ; 'M.J.ROBINS,K.B.MULLAH,S.F.WNUK,N.K.DALLEY 1992, J.ORG.CHEM., 57, 2357' voyvek ura 1 3.60 0.001-0.005A ;3',5'-DI-O-ACETYL-(2'S)-DEOXY-2'-FLUORO-2'-((4-METHOXYPHENYL)SULFINYL)URIDINE (ABSOLUTE CONFIGURATION BY ETA REFINEMENT, MAJOR DIASTEREOISOMER) ; 'M.J.ROBINS,K.B.MULLAH,S.F.WNUK,N.K.DALLEY 1992, J.ORG.CHEM., 57, 2357' voyvio ura 1 5.20 0.001-0.005A '3',5'-DI-O-ACETYL-(2'S)-DEOXY-2'-FLUORO-2'-(4-METHYLSULFONYL)URIDINE' 'M.J.ROBINS,K.B.MULLAH,S.F.WNUK,N.K.DALLEY 1992, J.ORG.CHEM., 57, 2357' vukgox ura 1 4.60 0.001-0.005A '5'-O-ACETYL-4'-CYANO-2',3'-DIDEHYDRO-2',3'-DIDEOXYURIDINE' ;K.YAMAGUCHI,K.HARAGUCHI,H.TANAKA,Y.ITOH,T.MIYASAKA 1992, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 48, 2277 ; waxlem ura 1 4.10 0.006-0.010A '2',3'-DIDEHYDRO-2',3'-DIDEOXYURIDINE' 'P.VAN ROEY,E.W.TAYLOR,C.K.CHU,R.F.SCHINAZI 1993, J.AM.CHEM.SOC., 115, 5365' waxlem ura 2 4.10 0.006-0.010A '2',3'-DIDEHYDRO-2',3'-DIDEOXYURIDINE' 'P.VAN ROEY,E.W.TAYLOR,C.K.CHU,R.F.SCHINAZI 1993, J.AM.CHEM.SOC., 115, 5365' wibwin ura 1 4.70 0.006-0.010A ;1-(1'-ALLYL-3',5'-DI-O-BENZOYL-BETA-D-ARABINOFURANOSYL)URACIL 1-(1'-ALLYL-3',5'-DI-O-BENZOYL-BETA-D-ARABINOFURANOSYL)-2,4(1H,3H)-PYRIMIDINEDIONE ; ;K.YAMAGUCHI,Y.ITO,K.HARAGUCHI,H.TANAKA,T.MIYASAKA 1994, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 50, 1472 ; wirzig ura 1 3.65 0.006-0.010A ;5'-O-BENZOYL-2',3'-DIDEOXY-2'-OXO-ALPHA-URIDINE (POTENTIAL ANTISENSE DRUG) 1-(5-O-BENZOYL-2,3-DIDEOXY-2-OXO-ALPHA-D-RIBOFURANOSYL)-2,4-(1H,3H)-PYRIMIDINEDIONE ; ;C.G.SURESH,K.SAKTHIVEL,T.PATHAK 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 1776 ; yedheu ura 1 2.62 0.001-0.005A '2',5'-BIS(O-TRITYL)-OXIMINOURIDINE' ;P.AGBACK,A.PAPCHIKHIN,S.NEIDLE,J.CHATTOPADHYAYA 1993, NUCLEOSIDES AND NUCLEOTIDES, 12, 605 ; yerdaa ura 1 2.77 0.001-0.005A 1-(1,3-DIDEOXY-2-FLUORO-4-THIO-BETA-D-THREO-PENTOFURANOSYL)URACIL 'L.S.JEONG,M.C.NICKLAUS,C.GEORGE,V.E.MARQUEZ 1994, TETRAHEDRON LETT., 35, 7569' yerdee ura 1 0.00 0.006-0.010A 1-(2,3-DIDEOXY-1-FLUORO-4-THIO-BETA-D-THREO-PENTOFURANOSYL)URACIL 'L.S.JEONG,M.C.NICKLAUS,C.GEORGE,V.E.MARQUEZ 1994, TETRAHEDRON LETT., 35, 7569' yerdee ura 2 0.00 0.006-0.010A 1-(2,3-DIDEOXY-1-FLUORO-4-THIO-BETA-D-THREO-PENTOFURANOSYL)URACIL 'L.S.JEONG,M.C.NICKLAUS,C.GEORGE,V.E.MARQUEZ 1994, TETRAHEDRON LETT., 35, 7569' yerdoo ura 1 3.65 0.006-0.010A 1-(1,3-DIDEOXY-2-FLUORO-4-THIO-BETA-D-ERYTHRO-PENTOFURANOSYL)URACIL 'L.S.JEONG,M.C.NICKLAUS,C.GEORGE,V.E.MARQUEZ 1994, TETRAHEDRON LETT., 35, 7573' yerduu ura 1 2.99 0.001-0.005A 1-(2,3-DIDEOXY-1-FLUORO-4-THIO-BETA-D-ERYTHRO-PENTOFURANOSYL)URACIL 'L.S.JEONG,M.C.NICKLAUS,C.GEORGE,V.E.MARQUEZ 1994, TETRAHEDRON LETT., 35, 7573' yibdoc ura 1 5.00 0.006-0.010A '2',3',5'-TRIACETOXY-5'-PROP-2-ENYL-URIDINE' ;K.HARAGUCHI,H.TANAKA,S.SAITO,K.YAMAGUCHI,T.MIYASAKA 1994, TETRAHEDRON LETT., 35, 9721 ; yogyoi ura 1 4.00 0.001-0.005A TRANS-4(R,S)-HYDROXYMETHYL-2(S,R)-(URACIL-1-YLMETHYL)-1,3-DIOXOLANE ;A.V.BOCHKAREV,E.V.EFIMTSEVA,S.N.MIKHAILOV,G.V.GURSKAYA 1994, KRISTALLOGRAFIYA, 39, 635 ; zamtem ura 1 3.70 0.001-0.005A ;3'-ISOCYANO-2',3'-DIDEOXYURIDINE (POSSIBLE ANTI-HIV ACTIVITY) ; 'A.K.DAS,S.K.MAZUMDAR 1995, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 51, 1652' zodxev ura 1 4.40 0.006-0.010A ;1-((2R,4R,5S)-4,5-DIETHYNYL-TETRAHYDROFURAN-2-YL)PYRIMIDINE-2,4-(1H,3H)-DIONE 3',4'-DIETHYNYLTRIDEOXYNORURIDINE ; 'M.A.AMIN,H.STOECKLI-EVANS,A.GOSSAUER 1995, HELV.CHIM.ACTA, 78, 1879' zzzapa10 ura 1 3.40 0.006-0.010A '2',3'-O-ISOPROPYLIDENE-URIDINE' 'S.K.KATTI,T.P.SESHADRI,M.A.VISWAMITRA 1981, ACTA CRYSTALLOGR.,SECT.B, 37, 407' # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 60 _ndb_dbsearch.id ura _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:28:20 1997 ; _ndb_dbsearch.dbreleasedate 'Sep 15 19:34:11 BST 1996' # loop_ _ndb_db_coord.coord_set_index _ndb_db_coord.dbitem_id _ndb_db_coord.molecule_id _ndb_db_coord.atom_id _ndb_db_coord.cartn_x _ndb_db_coord.cartn_y _ndb_db_coord.cartn_z _ndb_db_coord.num_attached_H 1 adypur10 1 N1 -1.54867 1.15507 4.23405 0 1 adypur10 1 C2 -2.61372 0.98881 5.05871 0 1 adypur10 1 N3 -2.93199 -0.30627 5.39522 1 1 adypur10 1 C4 -2.20655 -1.39833 4.99094 0 1 adypur10 1 C5 -1.09527 -1.17082 4.14503 1 1 adypur10 1 C6 -0.81434 0.09276 3.81861 1 1 adypur10 1 O2 -3.30893 1.90761 5.45700 0 1 adypur10 1 O4 -2.56038 -2.54990 5.41853 0 1 adypur10 1 C1* -1.15217 2.54465 3.95322 1 2 adypur10 2 N1 9.47517 0.85930 2.82981 0 2 adypur10 2 C2 10.60067 0.72454 2.02508 0 2 adypur10 2 N3 10.96694 -0.56528 1.72896 1 2 adypur10 2 C4 10.25751 -1.70985 2.12381 0 2 adypur10 2 C5 9.12667 -1.49808 2.95168 1 2 adypur10 2 C6 8.78885 -0.23101 3.26338 1 2 adypur10 2 O2 11.23543 1.66435 1.59622 0 2 adypur10 2 O4 10.64334 -2.81591 1.70831 0 2 adypur10 2 C1* 9.01288 2.25588 2.99965 1 3 aurcpb 1 N1 4.99503 -0.88132 1.46548 0 3 aurcpb 1 C2 5.02951 0.22317 0.62805 0 3 aurcpb 1 N3 4.85774 -0.08095 -0.71292 1 3 aurcpb 1 C4 4.68662 -1.33976 -1.26811 0 3 aurcpb 1 C5 4.67101 -2.42231 -0.33639 1 3 aurcpb 1 C6 4.81805 -2.16964 0.97929 1 3 aurcpb 1 O2 5.17461 1.36473 1.03390 0 3 aurcpb 1 O4 4.59878 -1.43205 -2.49197 0 3 aurcpb 1 C1* 5.16940 -0.70128 2.89504 1 4 benxex 1 N1 1.58295 3.55009 12.68388 0 4 benxex 1 C2 2.64412 3.04481 11.95219 0 4 benxex 1 N3 2.34798 2.77422 10.64019 1 4 benxex 1 C4 1.15002 2.88893 10.02023 0 4 benxex 1 C5 0.08391 3.39334 10.85465 1 4 benxex 1 C6 0.34620 3.68319 12.12881 1 4 benxex 1 O2 3.74902 2.86617 12.42437 0 4 benxex 1 O4 1.04425 2.58419 8.82537 0 4 benxex 1 C1* 1.88191 3.82506 14.12384 1 5 beurid10 1 N1 3.17591 1.77253 4.12917 0 5 beurid10 1 C2 3.98216 2.16219 3.08454 0 5 beurid10 1 N3 4.83303 3.20374 3.35106 1 5 beurid10 1 C4 5.02096 3.81899 4.58012 0 5 beurid10 1 C5 4.14876 3.35755 5.60590 1 5 beurid10 1 C6 3.27657 2.38339 5.35119 1 5 beurid10 1 O2 3.93951 1.60114 1.99383 0 5 beurid10 1 O4 5.88126 4.69208 4.70889 0 5 beurid10 1 C1* 2.24223 0.62698 3.88870 1 6 beurid10 2 N1 -0.81617 -7.55156 1.75215 0 6 beurid10 2 C2 -0.94757 -8.50960 0.78721 0 6 beurid10 2 N3 -1.82274 -9.52039 1.08156 1 6 beurid10 2 C4 -2.55957 -9.67420 2.23128 0 6 beurid10 2 C5 -2.35925 -8.64584 3.18825 1 6 beurid10 2 C6 -1.50936 -7.64971 2.92843 1 6 beurid10 2 O2 -0.33321 -8.47005 -0.26285 0 6 beurid10 2 O4 -3.28946 -10.65715 2.33862 0 6 beurid10 2 C1* 0.14727 -6.45581 1.48568 1 7 biyrik 1 N1 1.61797 5.71678 -0.22964 0 7 biyrik 1 C2 1.81327 6.63920 0.77238 0 7 biyrik 1 N3 0.88361 6.61928 1.77839 1 7 biyrik 1 C4 -0.16037 5.72247 1.91583 0 7 biyrik 1 C5 -0.31200 4.80289 0.82888 1 7 biyrik 1 C6 0.56605 4.83990 -0.17939 1 7 biyrik 1 O2 2.74690 7.42853 0.74840 0 7 biyrik 1 O4 -0.88441 5.76375 2.91477 0 7 biyrik 1 C1* 2.56828 5.68973 -1.36129 2 8 bofwic 1 N1 3.14012 2.09351 7.68473 0 8 bofwic 1 C2 3.38130 0.71826 7.59476 0 8 bofwic 1 N3 2.56349 -0.05656 8.36569 1 8 bofwic 1 C4 1.43288 0.36856 9.07731 0 8 bofwic 1 C5 1.19486 1.77774 9.02823 1 8 bofwic 1 C6 2.04110 2.57518 8.35751 1 8 bofwic 1 O2 4.26493 0.25073 6.89949 0 8 bofwic 1 O4 0.75462 -0.44114 9.68465 0 8 bofwic 1 C1* 3.97530 2.99558 6.90767 1 9 budvur10 1 N1 4.59575 -0.40341 0.52054 0 9 budvur10 1 C2 3.91072 0.69061 0.07226 0 9 budvur10 1 N3 4.37619 1.89684 0.48654 1 9 budvur10 1 C4 5.43385 2.14262 1.34318 0 9 budvur10 1 C5 6.07121 0.94842 1.80544 1 9 budvur10 1 C6 5.65216 -0.24846 1.39734 1 9 budvur10 1 O2 2.93586 0.59310 -0.67668 0 9 budvur10 1 O4 5.73246 3.29408 1.62647 0 9 budvur10 1 C1* 4.19176 -1.75391 0.05696 2 10 bufyik 1 N1 0.85440 1.93957 0.89767 0 10 bufyik 1 C2 0.15299 2.90023 0.22619 0 10 bufyik 1 N3 -1.06759 2.49649 -0.26501 1 10 bufyik 1 C4 -1.64584 1.25720 -0.12220 0 10 bufyik 1 C5 -0.83397 0.30365 0.58013 1 10 bufyik 1 C6 0.35789 0.67290 1.04837 1 10 bufyik 1 O2 0.56113 4.03807 0.07159 0 10 bufyik 1 O4 -2.77474 1.06514 -0.57081 0 10 bufyik 1 C1* 2.17494 2.31795 1.45768 2 11 cekluz 1 N1 8.19475 7.97081 2.48949 0 11 cekluz 1 C2 9.11665 6.95784 2.58470 0 11 cekluz 1 N3 9.87047 6.72753 1.46697 1 11 cekluz 1 C4 9.74614 7.35853 0.22580 0 11 cekluz 1 C5 8.75945 8.40146 0.20192 1 11 cekluz 1 C6 8.04503 8.65611 1.29088 1 11 cekluz 1 O2 9.27950 6.28190 3.59685 0 11 cekluz 1 O4 10.44567 6.99716 -0.70256 0 11 cekluz 1 C1* 7.28684 8.18801 3.61222 1 12 ciryux 1 N1 1.71659 8.00827 1.71831 0 12 ciryux 1 C2 1.83414 9.32086 1.29302 0 12 ciryux 1 N3 0.88706 9.71624 0.36912 1 12 ciryux 1 C4 -0.14340 8.95833 -0.12932 0 12 ciryux 1 C5 -0.23844 7.63865 0.41413 1 12 ciryux 1 C6 0.68197 7.22333 1.29342 1 12 ciryux 1 O2 2.70369 10.06950 1.68474 0 12 ciryux 1 O4 -0.88789 9.43378 -0.99699 0 12 ciryux 1 C1* 2.74537 7.49885 2.65257 2 13 daurid01 1 N1 10.09756 2.30130 1.05806 0 13 daurid01 1 C2 10.86085 2.60042 -0.06264 0 13 daurid01 1 N3 12.19093 2.28487 0.05679 1 13 daurid01 1 C4 12.84659 1.77309 1.16223 0 13 daurid01 1 C5 11.96975 1.46446 2.27752 1 13 daurid01 1 C6 10.67028 1.74456 2.18375 1 13 daurid01 1 O2 10.40465 3.09837 -1.06725 0 13 daurid01 1 O4 14.05917 1.58895 1.12808 0 13 daurid01 1 C1* 8.67861 2.62030 1.03615 1 14 fecfau 1 N1 5.17874 2.11563 3.96515 0 14 fecfau 1 C2 6.15429 2.95120 4.46036 0 14 fecfau 1 N3 6.50782 2.73750 5.77868 1 14 fecfau 1 C4 5.97275 1.79829 6.62676 0 14 fecfau 1 C5 4.96280 1.00012 6.05561 1 14 fecfau 1 C6 4.59398 1.17642 4.78352 1 14 fecfau 1 O2 6.69032 3.82523 3.80145 0 14 fecfau 1 O4 6.39890 1.72883 7.79151 0 14 fecfau 1 C1* 4.83859 2.21286 2.53136 1 15 fecfau 2 N1 8.78284 4.84992 10.82273 0 15 fecfau 2 C2 8.06909 3.78783 10.35200 0 15 fecfau 2 N3 8.17228 3.57841 8.98716 1 15 fecfau 2 C4 8.94718 4.30499 8.11565 0 15 fecfau 2 C5 9.75839 5.29762 8.69635 1 15 fecfau 2 C6 9.62845 5.54445 10.01401 1 15 fecfau 2 O2 7.37541 3.06339 11.04187 0 15 fecfau 2 O4 8.85737 4.04107 6.89853 0 15 fecfau 2 C1* 8.52008 5.29656 12.21134 1 16 funten 1 N1 5.00380 12.58144 11.60637 0 16 funten 1 C2 6.07389 13.41547 11.36989 0 16 funten 1 N3 5.75667 14.72834 11.05318 1 16 funten 1 C4 4.48060 15.25980 10.98984 0 16 funten 1 C5 3.42415 14.35605 11.26432 1 16 funten 1 C6 3.72199 13.06949 11.54725 1 16 funten 1 O2 7.21504 13.04450 11.42901 0 16 funten 1 O4 4.34926 16.45954 10.71536 0 16 funten 1 C1* 5.30667 11.18438 11.97586 1 17 gathoy 1 N1 11.04130 3.56625 1.81934 0 17 gathoy 1 C2 11.69977 2.45289 2.28212 0 17 gathoy 1 N3 12.94182 2.67300 2.81364 1 17 gathoy 1 C4 13.54680 3.90383 2.99020 0 17 gathoy 1 C5 12.81149 5.01719 2.47649 1 17 gathoy 1 C6 11.60445 4.80519 1.92380 1 17 gathoy 1 O2 11.20957 1.31456 2.21452 0 17 gathoy 1 O4 14.64879 3.94907 3.54462 0 17 gathoy 1 C1* 9.66211 3.39003 1.31980 1 18 gidzic10 1 N1 0.20989 6.73283 13.47982 0 18 gidzic10 1 C2 -0.85270 7.02015 14.32425 0 18 gidzic10 1 N3 -0.48684 7.38264 15.60129 1 18 gidzic10 1 C4 0.78710 7.58654 16.07369 0 18 gidzic10 1 C5 1.82929 7.30849 15.13581 1 18 gidzic10 1 C6 1.51299 6.88215 13.89338 1 18 gidzic10 1 O2 -2.01513 6.95012 13.96952 0 18 gidzic10 1 O4 0.94015 7.97065 17.24171 0 18 gidzic10 1 C1* -0.12098 6.16129 12.15606 1 19 hihtoh 1 N1 4.48511 7.18136 5.13450 0 19 hihtoh 1 C2 3.32515 6.57826 4.67901 0 19 hihtoh 1 N3 3.51277 5.33914 4.15689 1 19 hihtoh 1 C4 4.70560 4.64229 3.98620 0 19 hihtoh 1 C5 5.85598 5.38222 4.43347 1 19 hihtoh 1 C6 5.72862 6.58840 4.97476 1 19 hihtoh 1 O2 2.23365 7.10534 4.75295 0 19 hihtoh 1 O4 4.71245 3.55267 3.49602 0 19 hihtoh 1 C1* 4.40705 8.52691 5.68948 1 20 jikbua 1 N1 3.93474 -0.02798 4.55023 0 20 jikbua 1 C2 4.99075 -0.42174 3.77475 0 20 jikbua 1 N3 5.39718 0.48049 2.84766 1 20 jikbua 1 C4 4.88071 1.73381 2.63331 0 20 jikbua 1 C5 3.84600 2.10869 3.55017 1 20 jikbua 1 C6 3.39964 1.22675 4.43610 1 20 jikbua 1 O2 5.51432 -1.50861 3.89591 0 20 jikbua 1 O4 5.29513 2.40873 1.70622 0 20 jikbua 1 C1* 3.36769 -0.96517 5.51068 1 21 jikbua 2 N1 -0.09229 1.48203 13.60804 0 21 jikbua 2 C2 0.90959 1.91076 12.78472 0 21 jikbua 2 N3 1.26987 1.04910 11.79871 1 21 jikbua 2 C4 0.69572 -0.16366 11.51822 0 21 jikbua 2 C5 -0.30083 -0.54973 12.44652 1 21 jikbua 2 C6 -0.65934 0.26088 13.42744 1 21 jikbua 2 O2 1.41807 3.00882 12.90569 0 21 jikbua 2 O4 1.04092 -0.78473 10.52253 0 21 jikbua 2 C1* -0.53510 2.39125 14.67369 1 22 jucnok 1 N1 3.05797 4.01164 3.11257 0 22 jucnok 1 C2 2.95858 4.27324 4.47301 0 22 jucnok 1 N3 2.58696 3.19675 5.24802 1 22 jucnok 1 C4 2.27007 1.93061 4.78953 0 22 jucnok 1 C5 2.33489 1.74618 3.38065 1 22 jucnok 1 C6 2.69355 2.77296 2.59979 1 22 jucnok 1 O2 3.20345 5.36934 4.95739 0 22 jucnok 1 O4 1.94886 1.07779 5.61882 0 22 jucnok 1 C1* 3.49297 5.12998 2.27242 1 23 jucpay 1 N1 7.62102 10.12534 5.06437 0 23 jucpay 1 C2 6.85103 10.54009 6.13670 0 23 jucpay 1 N3 7.57471 10.94908 7.23518 1 23 jucpay 1 C4 8.95178 10.93612 7.38955 0 23 jucpay 1 C5 9.66346 10.48249 6.24705 1 23 jucpay 1 C6 9.00494 10.10230 5.13773 1 23 jucpay 1 O2 5.64374 10.53001 6.12968 0 23 jucpay 1 O4 9.43195 11.31343 8.45614 0 23 jucpay 1 C1* 6.95220 9.59395 3.87849 1 24 katyot 1 N1 2.77513 5.38016 0.43304 0 24 katyot 1 C2 3.03741 4.15143 -0.14121 0 24 katyot 1 N3 2.07762 3.70578 -1.01755 1 24 katyot 1 C4 0.94031 4.39428 -1.42446 0 24 katyot 1 C5 0.73988 5.64857 -0.76663 1 24 katyot 1 C6 1.63553 6.07888 0.13474 1 24 katyot 1 O2 4.05217 3.52003 0.10328 0 24 katyot 1 O4 0.20616 3.90006 -2.27953 0 24 katyot 1 C1* 3.82539 5.91187 1.36303 1 25 kofguh 1 N1 2.54197 0.97966 8.09147 0 25 kofguh 1 C2 2.87137 -0.33269 8.39296 0 25 kofguh 1 N3 1.79606 -1.17380 8.53174 1 25 kofguh 1 C4 0.44137 -0.83809 8.46413 0 25 kofguh 1 C5 0.20107 0.54552 8.16896 1 25 kofguh 1 C6 1.22848 1.38691 7.99756 1 25 kofguh 1 O2 4.02139 -0.72578 8.50861 0 25 kofguh 1 O4 -0.41031 -1.69318 8.65353 0 25 kofguh 1 C1* 3.60535 1.95508 7.86846 1 26 lyfura 1 N1 1.55029 4.96416 7.82144 0 26 lyfura 1 C2 1.84006 4.79362 9.16093 0 26 lyfura 1 N3 1.13999 5.57726 10.02082 1 26 lyfura 1 C4 0.15568 6.48935 9.70609 0 26 lyfura 1 C5 -0.16573 6.55196 8.29542 1 26 lyfura 1 C6 0.53886 5.81905 7.43740 1 26 lyfura 1 O2 2.66919 3.96787 9.51875 0 26 lyfura 1 O4 -0.37464 7.14347 10.58846 0 26 lyfura 1 C1* 2.29656 4.11467 6.88475 1 27 metura01 1 N1 3.78037 1.67785 0.00000 0 27 metura01 1 C2 3.07083 0.49566 0.00000 0 27 metura01 1 N3 1.69959 0.62527 0.00000 1 27 metura01 1 C4 0.98371 1.81023 0.00000 0 27 metura01 1 C5 1.79142 3.00256 0.00000 1 27 metura01 1 C6 3.14364 2.88967 0.00000 1 27 metura01 1 O2 3.62565 -0.59985 0.00000 0 27 metura01 1 O4 -0.25660 1.78164 0.00000 0 27 metura01 1 C1* 5.23697 1.58894 0.00000 3 28 metura02 1 N1 3.78011 1.67666 0.00000 0 28 metura02 1 C2 3.07030 0.49435 0.00000 0 28 metura02 1 N3 1.70078 0.62541 0.00000 1 28 metura02 1 C4 0.98437 1.80931 0.00000 0 28 metura02 1 C5 1.79248 3.00058 0.00000 1 28 metura02 1 C6 3.14271 2.88743 0.00000 1 28 metura02 1 O2 3.62406 -0.59893 0.00000 0 28 metura02 1 O4 -0.25607 1.78164 0.00000 0 28 metura02 1 C1* 5.23671 1.58696 0.00000 3 29 metura03 1 N1 3.78304 1.67578 0.00000 0 29 metura03 1 C2 3.07490 0.49197 0.00000 0 29 metura03 1 N3 1.70395 0.62324 0.00000 1 29 metura03 1 C4 0.98854 1.80797 0.00000 0 29 metura03 1 C5 1.79869 2.99996 0.00000 1 29 metura03 1 C6 3.14771 2.88584 0.00000 1 29 metura03 1 O2 3.62553 -0.60252 0.00000 0 29 metura03 1 O4 -0.24895 1.78290 0.00000 0 29 metura03 1 C1* 5.23895 1.58672 0.00000 3 30 metura04 1 N1 2.81791 1.67125 3.12250 0 30 metura04 1 C2 3.52602 0.48976 3.12250 0 30 metura04 1 N3 4.89732 0.62309 3.12250 1 30 metura04 1 C4 5.61335 1.80986 3.12250 0 30 metura04 1 C5 4.80088 3.00059 3.12250 1 30 metura04 1 C6 3.45468 2.88574 3.12250 1 30 metura04 1 O2 2.97644 -0.60593 3.12250 0 30 metura04 1 O4 6.85387 1.78214 3.12250 0 30 metura04 1 C1* 1.36073 1.58280 3.12250 3 31 mxeurd 1 N1 4.80062 -0.48280 1.79644 0 31 mxeurd 1 C2 5.49773 -0.87579 2.91861 0 31 mxeurd 1 N3 6.73538 -0.30793 3.04932 1 31 mxeurd 1 C4 7.31053 0.63772 2.24276 0 31 mxeurd 1 C5 6.53432 0.96085 1.08711 1 31 mxeurd 1 C6 5.35270 0.40345 0.89583 1 31 mxeurd 1 O2 5.04782 -1.64799 3.73952 0 31 mxeurd 1 O4 8.39491 1.12527 2.53605 0 31 mxeurd 1 C1* 3.48882 -1.06872 1.53662 1 32 pabkos 1 N1 4.93907 10.65385 11.26221 0 32 pabkos 1 C2 6.05701 11.41103 11.57971 0 32 pabkos 1 N3 5.79633 12.65975 12.06758 1 32 pabkos 1 C4 4.54696 13.25573 12.20697 0 32 pabkos 1 C5 3.45166 12.46450 11.73459 1 32 pabkos 1 C6 3.68824 11.21351 11.30868 1 32 pabkos 1 O2 7.20853 10.97511 11.48679 0 32 pabkos 1 O4 4.47613 14.38185 12.70258 0 32 pabkos 1 C1* 5.09680 9.23712 10.97311 1 33 suromm 1 N1 1.78663 5.35614 2.55298 0 33 suromm 1 C2 1.02883 4.20414 2.40017 0 33 suromm 1 N3 1.00503 3.39490 3.50609 1 33 suromm 1 C4 1.62923 3.58566 4.72187 0 33 suromm 1 C5 2.42389 4.75853 4.76896 1 33 suromm 1 C6 2.48377 5.58863 3.73129 1 33 suromm 1 O2 0.46451 3.90459 1.35516 0 33 suromm 1 O4 1.48950 2.76749 5.62274 0 33 suromm 1 C1* 1.98855 6.21157 1.39405 1 34 thfurc10 1 N1 -0.26344 2.80758 1.98343 0 34 thfurc10 1 C2 0.58423 2.26401 2.93271 0 34 thfurc10 1 N3 0.04020 1.27596 3.71215 1 34 thfurc10 1 C4 -1.26612 0.83840 3.68464 0 34 thfurc10 1 C5 -2.08371 1.49762 2.71647 1 34 thfurc10 1 C6 -1.56817 2.42215 1.91336 1 34 thfurc10 1 O2 1.73430 2.63849 3.06749 0 34 thfurc10 1 O4 -1.63824 -0.05084 4.45266 0 34 thfurc10 1 C1* 0.32965 3.85525 1.08326 1 35 thpyur 1 N1 -1.43319 -0.14174 8.13149 0 35 thpyur 1 C2 -2.47619 -0.85548 8.67450 0 35 thpyur 1 N3 -2.13569 -1.69678 9.69008 1 35 thpyur 1 C4 -0.86771 -1.96304 10.17174 0 35 thpyur 1 C5 0.17932 -1.22703 9.51514 1 35 thpyur 1 C6 -0.13163 -0.34422 8.55635 1 35 thpyur 1 O2 -3.63806 -0.75221 8.28371 0 35 thpyur 1 O4 -0.73003 -2.76081 11.10326 0 35 thpyur 1 C1* -1.71527 0.87066 7.10909 1 36 uraraf01 1 N1 2.30541 -0.07563 6.18892 0 36 uraraf01 1 C2 3.50536 -0.01736 5.54254 0 36 uraraf01 1 N3 3.42781 0.08700 4.17698 1 36 uraraf01 1 C4 2.28330 0.24900 3.41482 0 36 uraraf01 1 C5 1.06882 0.23956 4.18181 1 36 uraraf01 1 C6 1.11400 0.07136 5.50311 1 36 uraraf01 1 O2 4.58475 -0.06916 6.11531 0 36 uraraf01 1 O4 2.37715 0.36920 2.20279 0 36 uraraf01 1 C1* 2.31777 -0.22290 7.65389 1 37 uraraf10 1 N1 2.29906 -0.07557 6.19539 0 37 uraraf10 1 C2 3.50238 -0.01099 5.54921 0 37 uraraf10 1 N3 3.42475 0.09000 4.18131 1 37 uraraf10 1 C4 2.27318 0.25076 3.41345 0 37 uraraf10 1 C5 1.06508 0.23908 4.17502 1 37 uraraf10 1 C6 1.10867 0.05977 5.50515 1 37 uraraf10 1 O2 4.57904 -0.06389 6.11357 0 37 uraraf10 1 O4 2.37124 0.36892 2.20500 0 37 uraraf10 1 C1* 2.31676 -0.22465 7.65770 1 38 uridmp10 1 N1 2.41272 3.37642 13.64848 0 38 uridmp10 1 C2 2.55807 2.53362 14.74677 0 38 uridmp10 1 N3 2.63535 3.20323 15.95096 1 38 uridmp10 1 C4 2.61020 4.54992 16.15670 0 38 uridmp10 1 C5 2.54765 5.35464 14.95857 1 38 uridmp10 1 C6 2.45933 4.73132 13.77253 1 38 uridmp10 1 O2 2.59487 1.32131 14.66508 0 38 uridmp10 1 O4 2.63596 5.00080 17.30643 0 38 uridmp10 1 C1* 2.25878 2.75682 12.32932 1 39 vanjez 1 N1 -3.28916 -5.92286 -12.73801 0 39 vanjez 1 C2 -2.16836 -6.13720 -11.94552 0 39 vanjez 1 N3 -2.43577 -6.37170 -10.61471 1 39 vanjez 1 C4 -3.68856 -6.52284 -10.05697 0 39 vanjez 1 C5 -4.78725 -6.41200 -10.95889 1 39 vanjez 1 C6 -4.55231 -6.09873 -12.22439 1 39 vanjez 1 O2 -1.03235 -6.08041 -12.38854 0 39 vanjez 1 O4 -3.77148 -6.68863 -8.82677 0 39 vanjez 1 C1* -3.04938 -5.42272 -14.11471 1 40 vomfim 1 N1 0.02920 2.96529 15.43651 0 40 vomfim 1 C2 0.10867 1.59586 15.23349 0 40 vomfim 1 N3 0.01703 1.21345 13.91316 1 40 vomfim 1 C4 -0.15571 2.02941 12.81990 0 40 vomfim 1 C5 -0.24168 3.42652 13.11765 1 40 vomfim 1 C6 -0.14598 3.83324 14.38385 1 40 vomfim 1 O2 0.27087 0.78996 16.12074 0 40 vomfim 1 O4 -0.21735 1.53128 11.69054 0 40 vomfim 1 C1* 0.12327 3.48774 16.82000 1 41 vomgaf 1 N1 2.00167 6.06402 19.08158 0 41 vomgaf 1 C2 0.90118 5.59952 19.78334 0 41 vomgaf 1 N3 1.19002 4.65853 20.74881 1 41 vomgaf 1 C4 2.40553 4.14158 21.07958 0 41 vomgaf 1 C5 3.48446 4.60309 20.24820 1 41 vomgaf 1 C6 3.26227 5.54108 19.33189 1 41 vomgaf 1 O2 -0.22480 5.99660 19.56878 0 41 vomgaf 1 O4 2.50160 3.33993 21.99812 0 41 vomgaf 1 C1* 1.80823 7.13838 18.12951 1 42 voyvag 1 N1 4.40873 5.02673 3.58553 0 42 voyvag 1 C2 5.50066 5.67563 3.00527 0 42 voyvag 1 N3 5.36944 5.87030 1.65022 1 42 voyvag 1 C4 4.30387 5.51562 0.84523 0 42 voyvag 1 C5 3.26759 4.81517 1.53953 1 42 voyvag 1 C6 3.34433 4.60006 2.83086 1 42 voyvag 1 O2 6.46958 6.01696 3.61907 0 42 voyvag 1 O4 4.32613 5.78941 -0.35553 0 42 voyvag 1 C1* 4.42103 4.83739 5.04457 1 43 voyvek 1 N1 5.83987 5.42757 0.77000 0 43 voyvek 1 C2 5.55780 5.08961 -0.54826 0 43 voyvek 1 N3 6.57116 5.37142 -1.43333 1 43 voyvek 1 C4 7.80521 5.93563 -1.15594 0 43 voyvek 1 C5 7.96191 6.32140 0.21138 1 43 voyvek 1 C6 7.01319 6.06522 1.11169 1 43 voyvek 1 O2 4.50200 4.57272 -0.87124 0 43 voyvek 1 O4 8.62399 6.08226 -2.03778 0 43 voyvek 1 C1* 4.78798 5.20889 1.74479 1 44 voyvio 1 N1 -0.03652 3.07871 7.00221 0 44 voyvio 1 C2 -1.00248 2.63655 7.91670 0 44 voyvio 1 N3 -0.69015 2.89227 9.21332 1 44 voyvio 1 C4 0.46220 3.46040 9.70149 0 44 voyvio 1 C5 1.43446 3.77658 8.71632 1 44 voyvio 1 C6 1.16495 3.60904 7.41970 1 44 voyvio 1 O2 -2.01756 2.09488 7.55223 0 44 voyvio 1 O4 0.53713 3.67203 10.90976 0 44 voyvio 1 C1* -0.44079 3.04721 5.60840 1 45 vukgox 1 N1 9.37488 1.45989 8.06184 0 45 vukgox 1 C2 8.56405 0.42693 8.52352 0 45 vukgox 1 N3 8.25481 0.51026 9.86088 1 45 vukgox 1 C4 8.69574 1.44257 10.75812 0 45 vukgox 1 C5 9.55836 2.45227 10.20895 1 45 vukgox 1 C6 9.85872 2.42629 8.90507 1 45 vukgox 1 O2 8.17047 -0.46913 7.81715 0 45 vukgox 1 O4 8.34359 1.36141 11.93596 0 45 vukgox 1 C1* 9.67525 1.43013 6.63816 1 46 waxlem 1 N1 0.76666 3.03167 4.62173 0 46 waxlem 1 C2 1.87955 3.62897 4.07901 0 46 waxlem 1 N3 2.31826 3.09939 2.89789 1 46 waxlem 1 C4 1.76342 2.02591 2.21090 0 46 waxlem 1 C5 0.64032 1.43159 2.86535 1 46 waxlem 1 C6 0.18978 1.94082 4.01510 1 46 waxlem 1 O2 2.44460 4.58172 4.61072 0 46 waxlem 1 O4 2.25750 1.67101 1.15468 0 46 waxlem 1 C1* 0.25000 3.52651 5.90787 1 47 waxlem 2 N1 6.55423 5.77573 2.18350 0 47 waxlem 2 C2 5.38220 5.26901 2.67285 0 47 waxlem 2 N3 4.97146 5.78885 3.87613 1 47 waxlem 2 C4 5.63650 6.74879 4.64020 0 47 waxlem 2 C5 6.89025 7.16431 4.08121 1 47 waxlem 2 C6 7.29347 6.68333 2.90244 1 47 waxlem 2 O2 4.74995 4.40526 2.08657 0 47 waxlem 2 O4 5.13006 7.13189 5.68537 0 47 waxlem 2 C1* 6.97950 5.28156 0.83379 1 48 wibwin 1 N1 -11.42072 -6.27885 -8.65646 0 48 wibwin 1 C2 -10.73480 -6.79257 -9.73878 0 48 wibwin 1 N3 -11.00768 -6.14712 -10.93888 1 48 wibwin 1 C4 -11.90703 -5.12626 -11.15535 0 48 wibwin 1 C5 -12.57702 -4.67401 -9.98071 1 48 wibwin 1 C6 -12.32113 -5.25798 -8.80289 1 48 wibwin 1 O2 -9.94588 -7.70805 -9.66450 0 48 wibwin 1 O4 -12.06311 -4.70035 -12.30346 0 48 wibwin 1 C1* -11.22216 -6.95064 -7.34175 0 49 wirzig 1 N1 1.74991 2.19358 7.90257 0 49 wirzig 1 C2 2.69037 3.18951 7.66550 0 49 wirzig 1 N3 3.46854 2.97730 6.54889 1 49 wirzig 1 C4 3.45681 1.86510 5.71579 0 49 wirzig 1 C5 2.48116 0.89185 6.07116 1 49 wirzig 1 C6 1.69126 1.07150 7.12833 1 49 wirzig 1 O2 2.78618 4.17031 8.36765 0 49 wirzig 1 O4 4.24867 1.83138 4.77564 0 49 wirzig 1 C1* 0.91699 2.36277 9.08029 1 50 yedheu 1 N1 3.90206 16.74730 8.20018 0 50 yedheu 1 C2 3.59951 17.63410 7.18296 0 50 yedheu 1 N3 3.64831 18.96032 7.55098 1 50 yedheu 1 C4 4.07241 19.47934 8.78409 0 50 yedheu 1 C5 4.31196 18.47632 9.78126 1 50 yedheu 1 C6 4.21703 17.19309 9.47777 1 50 yedheu 1 O2 3.33068 17.26473 6.05794 0 50 yedheu 1 O4 4.19485 20.68934 8.91917 0 50 yedheu 1 C1* 3.89141 15.31919 7.92431 1 51 yerdaa 1 N1 -0.64937 4.16087 9.10257 0 51 yerdaa 1 C2 -1.37112 5.25169 9.52430 0 51 yerdaa 1 N3 -2.11027 5.05641 10.67120 1 51 yerdaa 1 C4 -2.18822 3.88801 11.40726 0 51 yerdaa 1 C5 -1.39826 2.81336 10.91106 1 51 yerdaa 1 C6 -0.67581 2.97695 9.78900 1 51 yerdaa 1 O2 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4.93495 6.35699 7.88105 0 54 yerdoo 1 C5 6.05839 5.55116 8.19943 1 54 yerdoo 1 C6 5.89694 4.38967 8.84783 1 54 yerdoo 1 O2 2.40089 4.17141 9.13568 0 54 yerdoo 1 O4 4.98034 7.46098 7.32570 0 54 yerdoo 1 C1* 4.49078 2.70883 10.06175 1 55 yerduu 1 N1 2.60581 8.72589 5.78194 0 55 yerduu 1 C2 3.74062 9.37710 6.19803 0 55 yerduu 1 N3 3.52930 10.60424 6.77963 1 55 yerduu 1 C4 2.30255 11.17723 7.07197 0 55 yerduu 1 C5 1.16980 10.41357 6.65279 1 55 yerduu 1 C6 1.35985 9.24412 6.04644 1 55 yerduu 1 O2 4.86788 8.91362 6.06655 0 55 yerduu 1 O4 2.26756 12.26552 7.65202 0 55 yerduu 1 C1* 2.74852 7.38141 5.17559 1 56 yibdoc 1 N1 11.38648 1.78810 4.23478 0 56 yibdoc 1 C2 12.09787 0.72044 3.73663 0 56 yibdoc 1 N3 13.06201 1.04961 2.81603 1 56 yibdoc 1 C4 13.36587 2.30857 2.36900 0 56 yibdoc 1 C5 12.62467 3.38273 2.96456 1 56 yibdoc 1 C6 11.67047 3.08604 3.85770 1 56 yibdoc 1 O2 11.88914 -0.43024 4.07220 0 56 yibdoc 1 O4 14.23346 2.43418 1.49615 0 56 yibdoc 1 C1* 10.42660 1.57803 5.32149 1 57 yogyoi 1 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24.60225 1 59 zodxev 1 O2 3.45835 9.54560 23.38187 0 59 zodxev 1 O4 6.00572 9.73430 27.14695 0 59 zodxev 1 C1* 4.47682 7.09246 22.57183 1 60 zzzapa10 1 N1 7.07288 4.97620 2.74262 0 60 zzzapa10 1 C2 6.30911 5.67448 1.83784 0 60 zzzapa10 1 N3 6.98338 6.52495 1.00845 1 60 zzzapa10 1 C4 8.35181 6.70783 0.95452 0 60 zzzapa10 1 C5 9.08575 5.88933 1.86978 1 60 zzzapa10 1 C6 8.44330 5.08746 2.72743 1 60 zzzapa10 1 O2 5.08985 5.53252 1.78024 0 60 zzzapa10 1 O4 8.83514 7.53528 0.17907 0 60 zzzapa10 1 C1* 6.30712 4.23444 3.80238 1 #