# Minimized with a chisquare of 0.002191. ################################################################################ # # File: cyt # Date: 08-Dec-97 13:25:39 # # 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_cyt # _chem_comp.type base _chem_comp.id cyt _chem_comp.parent cyt _chem_comp.name cytosine _chem_comp.formula 'H4 C5 N3 O1 ' _chem_comp.formula_weight 122.11 _chem_comp.number_atoms_all 13 _chem_comp.number_atoms_nh 9 _chem_comp.ndb_formal_charge 0 _chem_comp.model_details 'Model constructed for cytosine 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 cyt N1 N base 0 -0.6349 0.6660 2.2475 cyt C2 C base 0 0.5951 0.0051 2.2119 cyt N3 N base 0 1.6514 0.5405 2.8698 cyt C4 C base 0 1.5043 1.6751 3.5611 cyt C5 C base 0 0.2574 2.3612 3.6174 cyt C6 C base 0 -0.7738 1.8280 2.9506 cyt O2 O base 0 0.6876 -1.0537 1.5765 cyt N4 N base 0 2.5651 2.1627 4.2040 cyt C1* C base 0 -1.7694 0.0843 1.5131 cyt H4A H base 0 . . . cyt H4B H base 0 . . . cyt H5 H base 0 . . . cyt 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 cyt N1 C2 sing 1.3967 0.0096 cyt C2 N3 sing 1.3546 0.0099 cyt N3 C4 doub 1.3367 0.0100 cyt C4 C5 sing 1.4243 0.0088 cyt C5 C6 doub 1.3389 0.0087 cyt C6 N1 sing 1.3653 0.0070 cyt C2 O2 doub 1.2383 0.0089 cyt C4 N4 sing 1.3328 0.0097 cyt N1 C1* sing 1.4713 0.0169 cyt N4 H4A sing . . cyt N4 H4B sing . . cyt C5 H5 sing . . cyt 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 cyt N1 C2 '1,2,5 ' cyt 1.3968 1.3967 -0.0001 cyt C2 N3 '1,2,5 ' cyt 1.3547 1.3546 -0.0001 cyt N3 C4 '1,2,5 ' cyt 1.3367 1.3367 0.0000 cyt C4 C5 '1,2,5 ' cyt 1.4242 1.4243 0.0001 cyt C5 C6 '1,2,5 ' cyt 1.3388 1.3389 0.0001 cyt C6 N1 '1,2,5 ' cyt 1.3653 1.3653 0.0000 cyt C2 O2 '1,2,5 ' cyt 1.2383 1.2383 0.0000 cyt C4 N4 '1,2,5 ' cyt 1.3328 1.3328 0.0000 cyt N1 C1* '1,2,5 ' cyt 1.4713 1.4713 0.0000 cyt N4 H4A 1 cyt . . . cyt N4 H4B 1 cyt . . . cyt C5 H5 1 cyt . . . cyt C6 H6 1 cyt . . . # 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 cyt C6 N1 C2 120.32 0.52 2.40 0.01 cyt N1 C2 N3 119.12 0.65 2.37 0.01 cyt C2 N3 C4 120.02 0.46 2.33 0.02 cyt N3 C4 C5 121.68 0.70 2.41 0.01 cyt C4 C5 C6 117.53 0.73 2.36 0.01 cyt C5 C6 N1 121.12 0.51 2.35 0.01 cyt N1 C2 O2 118.93 0.71 2.27 0.01 cyt N3 C2 O2 121.95 0.67 2.27 0.01 cyt N3 C4 N4 118.21 0.92 2.29 0.01 cyt C5 C4 N4 120.11 0.73 2.39 0.01 cyt C6 N1 C1* 120.96 1.24 2.47 0.02 cyt C2 N1 C1* 118.59 1.30 2.47 0.02 # 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 cyt C6 N1 C2 cyt 120.36 120.32 -0.04 cyt N1 C2 N3 cyt 119.16 119.12 -0.04 cyt C2 N3 C4 cyt 120.05 120.02 -0.03 cyt N3 C4 C5 cyt 121.72 121.68 -0.04 cyt C4 C5 C6 cyt 117.57 117.53 -0.04 cyt C5 C6 N1 cyt 121.14 121.12 -0.02 cyt N1 C2 O2 cyt 118.91 118.93 0.02 cyt N3 C2 O2 cyt 121.93 121.95 0.02 cyt N3 C4 N4 cyt 118.19 118.21 0.02 cyt C5 C4 N4 cyt 120.10 120.11 0.01 cyt C6 N1 C1* cyt 121.00 120.96 -0.04 cyt C2 N1 C1* cyt 118.64 118.59 -0.05 # loop_ _chem_comp_tor.comp_id _chem_comp_tor.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 cyt N1-C2-N3-C4 N1 C2 N3 C4 cyt C2-N3-C4-C5 C2 N3 C4 C5 cyt N3-C4-C5-C6 N3 C4 C5 C6 cyt C4-C5-C6-N1 C4 C5 C6 N1 cyt C5-C6-N1-C2 C5 C6 N1 C2 cyt C6-N1-C2-N3 C6 N1 C2 N3 cyt C6-N1-C2-O2 C6 N1 C2 O2 cyt C4-N3-C2-O2 C4 N3 C2 O2 cyt C2-N3-C4-N4 C2 N3 C4 N4 cyt C6-C5-C4-N4 C6 C5 C4 N4 cyt C5-C6-N1-C1* C5 C6 N1 C1* cyt O2-C2-N1-C1* O2 C2 N1 C1* cyt N3-C2-N1-C1* N3 C2 N1 C1* # 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 cyt N1-C2-N3-C4 cyt 1.14 1.13 -0.01 cyt C2-N3-C4-C5 cyt 359.21 359.21 0.00 cyt N3-C4-C5-C6 cyt 0.06 0.06 0.00 cyt C4-C5-C6-N1 cyt 0.28 0.28 0.00 cyt C5-C6-N1-C2 cyt 0.09 0.09 0.00 cyt C6-N1-C2-N3 cyt 359.19 359.20 0.01 cyt C6-N1-C2-O2 cyt 179.31 179.31 0.00 cyt C4-N3-C2-O2 cyt 181.02 181.02 0.00 cyt C2-N3-C4-N4 cyt 179.42 179.42 0.00 cyt C6-C5-C4-N4 cyt 179.85 179.86 0.01 cyt C5-C6-N1-C1* cyt 180.14 180.14 0.00 cyt O2-C2-N1-C1* cyt 359.26 359.25 -0.01 cyt N3-C2-N1-C1* cyt 179.14 179.14 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 cyt N1-C2-N3-C4 1.13 3.09 2.70 0.01 cyt C2-N3-C4-C5 359.21 2.66 2.76 0.01 cyt N3-C4-C5-C6 0.06 3.62 2.75 0.01 cyt C4-C5-C6-N1 0.28 2.05 2.70 0.01 cyt C5-C6-N1-C2 0.09 2.67 2.76 0.01 cyt C6-N1-C2-N3 359.20 4.32 2.75 0.01 cyt C6-N1-C2-O2 179.31 3.98 3.51 0.01 cyt C4-N3-C2-O2 181.02 2.75 3.47 0.01 cyt C2-N3-C4-N4 179.42 2.48 3.54 0.02 cyt C6-C5-C4-N4 179.86 3.56 3.58 0.01 cyt C5-C6-N1-C1* 180.14 4.19 3.70 0.02 cyt O2-C2-N1-C1* 359.25 5.35 2.71 0.04 cyt N3-C2-N1-C1* 179.14 5.67 3.71 0.02 # 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 cyt 't1 *coordinates .gt. 0' 1 . . (t2) csd cyt 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd cyt 't3 *sigf 1-2' 3 . . (t4) csd cyt 't4 *maxatomicno .le. 30' 4 . . . csd cyt '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 acytid cyt 1 3.30 0.001-0.005A 'ALPHA-CYTIDINE (FOR STEREOISOMER SEE CYTIDI10)' 'M.L.POST,G.I.BIRNBAUM,C.P.HUBER,D.SHUGAR 1977, BIOCHIM.BIOPHYS.ACTA, 479, 133' bagxiq01 cyt 1 5.90 0.006-0.010A '3',5'-O-(1,1,3,3-TETRAISOPROPYLDISILOX-1,3-DIYL)-CYTIDINE' 'M.J.ROBINS,J.S.WILSON,L.SAWYER,M.N.G.JAMES 1983, CAN.J.CHEM., 61, 1911' bivvil cyt 1 2.80 0.006-0.010A ;2',3'-O-(TETRAISOPROPYL-1,3-DISILOXANEDIYL)-CYTIDINE (AT 97 DEG.K) ; 'J.D.HOOGENDORP,C.ROMERS 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 2738' bivvil cyt 2 2.80 0.006-0.010A ;2',3'-O-(TETRAISOPROPYL-1,3-DISILOXANEDIYL)-CYTIDINE (AT 97 DEG.K) ; 'J.D.HOOGENDORP,C.ROMERS 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 2738' bofwoi cyt 1 3.50 0.001-0.005A ;2'-DEOXY-2'-FLUOROCYTIDINE DIHYDRATE ; 'C.MARCK,B.LESYNG,W.SAENGER 1982, J.MOL.STRUCT., 82, 77' bomtay cyt 1 5.10 0.001-0.005A 1-VINYLCYTOSINE 'D.PFEIFFER,L.KUTSCHABSKY,S.HOFFMANN 1982, CRYST.STRUCT.COMMUN., 11, 1635' bosgof cyt 1 4.00 0.001-0.005A '1-(2-BETA-D-PSICOFURANOSYL)-CYTOSINE DIHYDRATE' ;G.V.GURSKAYA,G.M.JAVADOVA,S.G.ZAVGORODNY,T.L.TSILEVICH,B.P.GOTTIKH 1982, CRYST.STRUCT.COMMUN., 11, 1259 ; botsim cyt 1 3.90 0.001-0.005A ;1-(6-DEOXY-BETA-D-ALLOFURANOSYL)-CYTOSINE 5'-C-METHYLCYTIDINE ; ;G.V.GURSKAYA,A.S.ZHDANOV,S.N.MIKHAILOV,E.N.TSAPKINA 1982, CRYST.STRUCT.COMMUN., 11, 1245 ; botsim10 cyt 1 3.90 0.001-0.005A 1-(6-DESOXY-BETA-D-ALLOFURANOSYL)CYTOSINE ;G.M.DZHAVADOVA,G.V.GURSKAYA,E.SH.-B.GORELIK,S.N.MIKHAILOV 1988, KRISTALLOGRAFIYA, 33, 1408 ; boxgie cyt 1 4.50 0.006-0.010A ;DISODIUM DEOXYCYTIDINE-5'-PHOSPHATE HEPTAHYDRATE ; ;J.PANDIT,T.P.SESHADRI,M.A.VISWAMITRA 1983, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 39, 342 ; budway10 cyt 1 4.40 0.001-0.005A '9-(2-CARBOXYETHYL)-GUANINE 1-METHYLCYTOSINE' 'S.FUJITA,A.TAKENAKA,Y.SASADA 1984, BULL.CHEM.SOC.JPN., 57, 1707' cimjen cyt 1 5.90 0.001-0.005A 3-(1-CYTOSINYL)PROPIONAMIDE ;S.FUJITA,A.TAKENAKA,Y.SASADA 1984, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 40, 1467 ; cupyuh cyt 1 3.40 0.001-0.005A 'CYTIDINE-5'-O-DIMETHYLPHOSPHATE' 'R.G.BRENNAN,N.S.KONDO,M.SUNDARALINGAM 1984, NUCLEIC ACIDS RES., 12, 6813' cytcyp20 cyt 1 4.67 0.006-0.010A ;SODIUM BETA-CYTIDINE 2',3'-CYCLIC PHOSPHATE DIHYDRATE (OPTHALMOLOGIC AGENT) ; 'C.L.COULTER 1973, J.AM.CHEM.SOC., 95, 570' cytcyp20 cyt 2 4.67 0.006-0.010A ;SODIUM BETA-CYTIDINE 2',3'-CYCLIC PHOSPHATE DIHYDRATE (OPTHALMOLOGIC AGENT) ; 'C.L.COULTER 1973, J.AM.CHEM.SOC., 95, 570' cytidi01 cyt 1 2.87 0.001-0.005A '4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE BETA-CYTIDINE' 'D.L.WARD 1993, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 49, 1789' cytidi02 cyt 1 5.40 0.001-0.005A 'BETA-CYTIDINE (AT 123 DEG.K, HIGH RESOLUTION REFINEMENT.)' 'LIRONG CHEN,B.M.CRAVEN 1995, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 51, 1081' decyuf cyt 1 4.90 0.001-0.005A 1-(2-HYDROXYETHYL)-CYTOSINE ;M.SHIBATA,A.TAKENAKA,Y.SASADA,M.OHKI 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 1354 ; dxcytd01 cyt 1 3.78 0.006-0.010A ;2'-DEOXYCYTIDINE (MONOCLINIC BETA FORM.) ; 'K.SURMA,M.ALEJSKA,M.GAWRON 1994, POL.J.CHEM., 68, 2553' dxcytd01 cyt 2 3.78 0.006-0.010A ;2'-DEOXYCYTIDINE (MONOCLINIC BETA FORM.) ; 'K.SURMA,M.ALEJSKA,M.GAWRON 1994, POL.J.CHEM., 68, 2553' dxcytd01 cyt 3 3.78 0.006-0.010A ;2'-DEOXYCYTIDINE (MONOCLINIC BETA FORM.) ; 'K.SURMA,M.ALEJSKA,M.GAWRON 1994, POL.J.CHEM., 68, 2553' fikhow cyt 1 4.10 0.001-0.005A ;2',5'-ANHYDROARABINOSYLCYTOSINE HEMIHYDRATE (INHIBITORY ACTIVITY AGAINST GROWTH OF L1210 CELLS) ; 'G.I.BIRNBAUM,M.BUDESINSKY,J.BERANEK 1987, CAN.J.CHEM., 65, 271' fikhow cyt 2 4.10 0.001-0.005A ;2',5'-ANHYDROARABINOSYLCYTOSINE HEMIHYDRATE (INHIBITORY ACTIVITY AGAINST GROWTH OF L1210 CELLS) ; 'G.I.BIRNBAUM,M.BUDESINSKY,J.BERANEK 1987, CAN.J.CHEM., 65, 271' fovxet cyt 1 5.60 0.006-0.010A ;5'-AZIDO-5'-DEOXY-1-BETA-D-ARABINOFURANOSYL-CYTOSINE SESQUIHYDRATE (ANTIVIRAL ACTIVITY) ; ;G.BISWAS,A.BANERJEE,W.SAENGER 1987, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 43, 1731 ; gahhom cyt 1 5.00 0.001-0.005A ;2',3'-DIDEOXYCYTIDINE (AGENT OF POTENTIAL USE IN AIDS THERAPY) ; ;J.V.SILVERTON,F.R.QUINN,R.D.HAUGWITZ,L.J.TODARO 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 321 ; gahhom01 cyt 1 3.70 0.001-0.005A ;2',3'-DIDEOXYCYTIDINE (AGENT OF POTENTIAL USE IN AIDS THERAPY) ; 'G.I.BIRNBAUM,TAI-SHUN LIN,W.H.PRUSOFF 1988, BIOCHEM.BIOPHYS.RES.COMM., 151, 608' gigmoy cyt 1 3.20 0.001-0.005A ;5'-CHLORO-5'-DEOXYARABINOFURANOSYL-CYTOSINE (ACTIVITY AS INHIBITOR OF NUCLEIC ACID SYNTHESIS) ; 'G.I.BIRNBAUM,M.BUDESINSKY,J.BERANEK 1988, CAN.J.CHEM., 66, 1203' gouger10 cyt 1 4.80 0.006-0.010A ;4-AMINO-1-(4-AMINO-2-OXO-1(2H)-PYRIMIDINYL)-1,4-DIDEOXY-BETA-D-GLUCOPYRANURONIC ACID MONOHYDRATE ; ;P.SWAMINATHAN,J.MCALISTER,M.SUNDARALINGAM 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 878 ; gouger10 cyt 2 4.80 0.006-0.010A ;4-AMINO-1-(4-AMINO-2-OXO-1(2H)-PYRIMIDINYL)-1,4-DIDEOXY-BETA-D-GLUCOPYRANURONIC ACID MONOHYDRATE ; ;P.SWAMINATHAN,J.MCALISTER,M.SUNDARALINGAM 1980, ACTA CRYSTALLOGR.,SECT.B, 36, 878 ; jikhoa cyt 1 3.30 0.006-0.010A ;2',3'-DIDEOXY-3'-FLUOROCYTIDINE 1-(2,3-DIDEOXY-3-FLUORO-BETA-D-ERYTHRO-PENTOFURANOSYL)CYTOSINE ; ;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, 832 ; jikhoa cyt 2 3.30 0.006-0.010A ;2',3'-DIDEOXY-3'-FLUOROCYTIDINE 1-(2,3-DIDEOXY-3-FLUORO-BETA-D-ERYTHRO-PENTOFURANOSYL)CYTOSINE ; ;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, 832 ; juhlaz cyt 1 4.20 0.001-0.005A ;2'-DEOXY-2'-METHYLIDENECYTIDINE DIHYDRATE (POTENT INHIBITORY AGENT OF THE GROWTH OF TUMOUR CELLS) ; ;Y.YAMAGATA,K.TOMITA,N.MARUBAYASHI,I.UEDA,S.SAKATA,A.MATSUDA,K.TAKENUKI,T.UEDA 1992, NUCLEOSIDES AND NUCLEOTIDES, 11, 835 ; kosnov cyt 1 4.40 0.001-0.005A 1-(2,3-DIDEOXY-ERYTHRO-BETA-D-HEXOPYRANOSYL)CYTOSINE ;H.L.DE WINTER,C.J.DE RANTER,N.M.BLATON,O.M.PEETERS,A.VAN AERSCHOT,P.HERDEWIJN 1992, ACTA CRYSTALLOGR.,SECT.B (STR.SCI.), 48, 95 ; marafc cyt 1 3.80 0.001-0.005A '3'-O-METHYL-1-BETA-D-ARABINOFURANOSYLCYTOSINE' 'G.I.BIRNBAUM,E.DARZYNKIEWICZ,D.SHUGAR 1975, J.AM.CHEM.SOC., 97, 5904' metcyt01 cyt 1 4.50 0.001-0.005A 1-METHYLCYTOSINE 'M.ROSSI,T.J.KISTENMACHER 1977, ACTA CRYSTALLOGR.,SECT.B, 33, 3962' nagliq cyt 1 2.79 0.001-0.005A 'N-1--((2'-DEOXY-BETA-D-RIBO-PENTOFURANOSYL)METHYL)CYTOSINE' ;N.HOSSAIN,N.BLATON,O.PEETERS,J.ROZENSKI,P.A.HERDEWIJN 1996, TETRAHEDRON, 52, 5563 ; segmas cyt 1 3.20 0.001-0.005A 1-(6-DESOXY-ALPHA-D-TALOFURANOSYL)CYTOSINE ;G.M.DZHAVADOVA,G.V.GURSKAYA,E.SH.-B.GORELIK,S.N.MIKHAILOV 1988, KRISTALLOGRAFIYA, 33, 1408 ; sivzus cyt 1 3.20 0.001-0.005A ;1-(3-DEOXY-BETA-D-THREO-PENTOFURANOSYL)CYTOSINE HEMIHYDRATE (ANTICANCER ACTIVITY) 1-(3-DEOXY-BETA-D-ARABINOSYL)CYTOSINE HEMIHYDRATE ; ;TAI-SHUN LIN,JING-HUA YANG,MAO-CHIN LIU,ZHI-YI SHEN,YUNG-CHI CHENG,W.H.PRUSOFF,G.I.BIRNBAUM,J.GIZIEWICZ,I.GHAZZOULI,V.BRANKOVAN,JUE-SUN FENG,GUEH-DJEN HSIUNG 1991, J.MED.CHEM., 34, 693 ; sivzus cyt 2 3.20 0.001-0.005A ;1-(3-DEOXY-BETA-D-THREO-PENTOFURANOSYL)CYTOSINE HEMIHYDRATE (ANTICANCER ACTIVITY) 1-(3-DEOXY-BETA-D-ARABINOSYL)CYTOSINE HEMIHYDRATE ; ;TAI-SHUN LIN,JING-HUA YANG,MAO-CHIN LIU,ZHI-YI SHEN,YUNG-CHI CHENG,W.H.PRUSOFF,G.I.BIRNBAUM,J.GIZIEWICZ,I.GHAZZOULI,V.BRANKOVAN,JUE-SUN FENG,GUEH-DJEN HSIUNG 1991, J.MED.CHEM., 34, 693 ; waxluc cyt 1 5.00 0.001-0.005A '2',3'-DIDEHYDRO-2',3'-DIDEOXYCYTIDINE' 'P.VAN ROEY,E.W.TAYLOR,C.K.CHU,R.F.SCHINAZI 1993, J.AM.CHEM.SOC., 115, 5365' waxluc cyt 2 5.00 0.001-0.005A '2',3'-DIDEHYDRO-2',3'-DIDEOXYCYTIDINE' 'P.VAN ROEY,E.W.TAYLOR,C.K.CHU,R.F.SCHINAZI 1993, J.AM.CHEM.SOC., 115, 5365' wipwib cyt 1 3.14 0.001-0.005A '(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2'-ENOPYRANOSYL)CYTOSINE' 'B.DOBOSZEWSKI,N.BLATON,P.HERDEWIJN 1995, J.ORG.CHEM., 60, 7909' wipwib cyt 2 3.14 0.001-0.005A '(2',3'-DIDEOXY-BETA-D-GLYCERO-PENT-2'-ENOPYRANOSYL)CYTOSINE' 'B.DOBOSZEWSKI,N.BLATON,P.HERDEWIJN 1995, J.ORG.CHEM., 60, 7909' wisgek cyt 1 2.90 0.001-0.005A ;2'-DEOXYCYTIDINE-N3-CYANOBORANE (P212121 FORM) ; ;QI GAO,A.SOOD,B.R.SHAW,L.D.WILLIAMS 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 1823 ; xyfcyt10 cyt 1 3.30 0.001-0.005A 1-ALPHA-D-XYLOFURANOSYL-CYTOSINE 'M.L.POST,C.P.HUBER,G.I.BIRNBAUM,D.SHUGAR 1981, CAN.J.CHEM., 59, 238' yukliz cyt 1 2.80 0.001-0.005A S-(+)-CYTALLENE ;B.C.N.M.JONES,J.V.SILVERTON,C.SIMONS,S.MEGATI,H.NISHIMURA,Y.MAEDA,H.MITSUYA,J.ZEMLICKA 1995, J.MED.CHEM., 38, 1397 ; zozvuf cyt 1 4.56 0.001-0.005A ;(4-AMINO-1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-2-OXO-1H-3-PYRIMIDINIO)(CYANO)BORATE MONOHYDRATE (IN VIVO ANTINEOPLASTIC ACTIVITY AGAINST VARIOUS TUMORS, WITH POTENTIAL USE IN BORON NEUTRON-CAPTURE THERAPY FOR BRAIN CANCER) 2'-DEOXYCYTIDINE-N(3)-CYANOBORANE MONOHYDRATE ; ;P.SINGH,M.ZOTTOLA,SAQING HUANG,B.R.SHAW,L.G.PEDERSEN 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 693 ; # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 47 _ndb_dbsearch.id cyt _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:25:10 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 acytid 1 N1 -0.63491 0.66598 2.24749 0 1 acytid 1 C2 0.50870 0.21087 1.61477 0 1 acytid 1 N3 1.38631 1.11328 1.11343 0 1 acytid 1 C4 1.16303 2.42181 1.27770 0 1 acytid 1 C5 -0.00971 2.90035 1.91801 1 1 acytid 1 C6 -0.88732 2.00007 2.36669 1 1 acytid 1 O2 0.71840 -1.01246 1.53107 0 1 acytid 1 N4 2.05617 3.28801 0.82183 2 1 acytid 1 C1* -1.60960 -0.32092 2.74819 1 2 bagxiq01 1 N1 3.78095 3.00581 9.78513 0 2 bagxiq01 1 C2 4.28135 2.44261 8.62501 0 2 bagxiq01 1 N3 4.07337 1.12121 8.37293 0 2 bagxiq01 1 C4 3.38722 0.40451 9.23228 0 2 bagxiq01 1 C5 2.84238 0.95319 10.44970 1 2 bagxiq01 1 C6 3.07080 2.27769 10.67599 1 2 bagxiq01 1 O2 4.90884 3.17072 7.85160 0 2 bagxiq01 1 N4 3.19168 -0.90236 8.95156 2 2 bagxiq01 1 C1* 4.08315 4.45063 9.99424 1 3 bivvil 1 N1 -9.21684 11.99571 6.20441 0 3 bivvil 1 C2 -7.89300 11.66333 5.92825 0 3 bivvil 1 N3 -7.55557 10.39152 5.70995 0 3 bivvil 1 C4 -8.47811 9.43361 5.82041 0 3 bivvil 1 C5 -9.81404 9.71521 6.26227 1 3 bivvil 1 C6 -10.14111 11.01242 6.38325 1 3 bivvil 1 O2 -7.05503 12.58200 5.87827 0 3 bivvil 1 N4 -8.11910 8.19180 5.50217 2 3 bivvil 1 C1* -9.63971 13.38525 6.12287 1 4 bivvil 2 N1 -3.73161 6.37986 3.88203 0 4 bivvil 2 C2 -5.06322 6.70301 4.17397 0 4 bivvil 2 N3 -5.37908 8.00715 4.38175 0 4 bivvil 2 C4 -4.45826 8.95582 4.21079 0 4 bivvil 2 C5 -3.15254 8.65344 3.76630 1 4 bivvil 2 C6 -2.80302 7.37239 3.66110 1 4 bivvil 2 O2 -5.89515 5.80281 4.25813 0 4 bivvil 2 N4 -4.83107 10.19532 4.48695 2 4 bivvil 2 C1* -3.28458 4.98340 3.96356 1 5 bofwoi 1 N1 0.23848 -1.12594 4.24985 0 5 bofwoi 1 C2 0.64640 0.20519 4.41816 0 5 bofwoi 1 N3 -0.30054 1.17592 4.49497 0 5 bofwoi 1 C4 -1.59751 0.83656 4.45022 0 5 bofwoi 1 C5 -2.02356 -0.51562 4.41081 1 5 bofwoi 1 C6 -1.10104 -1.45478 4.30328 1 5 bofwoi 1 O2 1.85482 0.44196 4.48896 0 5 bofwoi 1 N4 -2.51167 1.80729 4.45155 2 5 bofwoi 1 C1* 1.27955 -2.14402 4.00339 1 6 bomtay 1 N1 2.14775 3.49185 -1.60648 0 6 bomtay 1 C2 2.91636 2.60023 -2.39472 0 6 bomtay 1 N3 3.51417 1.54718 -1.81095 0 6 bomtay 1 C4 3.35427 1.32442 -0.50154 0 6 bomtay 1 C5 2.59020 2.21893 0.31536 1 6 bomtay 1 C6 2.02964 3.26446 -0.26019 1 6 bomtay 1 O2 2.98995 2.83514 -3.60942 0 6 bomtay 1 N4 3.92119 0.25921 0.02965 2 6 bomtay 1 C1* 1.54540 4.61549 -2.22525 1 7 bosgof 1 N1 1.87803 1.57529 6.84456 0 7 bosgof 1 C2 2.03318 0.25679 6.39592 0 7 bosgof 1 N3 2.18834 -0.75801 7.30652 0 7 bosgof 1 C4 2.07873 -0.49135 8.62791 0 7 bosgof 1 C5 1.81937 0.82221 9.08566 1 7 bosgof 1 C6 1.75684 1.81973 8.19259 1 7 bosgof 1 O2 2.05943 0.01235 5.17899 0 7 bosgof 1 N4 2.22848 -1.48887 9.50065 2 7 bosgof 1 C1* 1.96526 2.72836 5.87999 0 8 botsim 1 N1 7.80586 4.59416 5.24336 0 8 botsim 1 C2 8.29497 3.86778 4.14329 0 8 botsim 1 N3 8.14177 2.51523 4.14582 0 8 botsim 1 C4 7.49308 1.91266 5.13576 0 8 botsim 1 C5 6.96407 2.63080 6.25734 1 8 botsim 1 C6 7.14918 3.95740 6.27507 1 8 botsim 1 O2 8.85988 4.45266 3.22678 0 8 botsim 1 N4 7.37339 0.58253 5.10538 2 8 botsim 1 C1* 8.05400 6.03986 5.35096 1 9 botsim10 1 N1 7.80586 4.59416 5.24336 0 9 botsim10 1 C2 8.29497 3.86778 4.14329 0 9 botsim10 1 N3 8.14177 2.51523 4.14582 0 9 botsim10 1 C4 7.49308 1.91266 5.13576 0 9 botsim10 1 C5 6.96407 2.63080 6.25734 1 9 botsim10 1 C6 7.14918 3.95740 6.27507 1 9 botsim10 1 O2 8.85988 4.45266 3.22678 0 9 botsim10 1 N4 7.37339 0.58253 5.10538 2 9 botsim10 1 C1* 8.05400 6.03986 5.35096 1 10 boxgie 1 N1 2.72993 7.21101 2.12114 0 10 boxgie 1 C2 2.84818 8.53179 1.73018 0 10 boxgie 1 N3 2.79712 8.85459 0.42251 0 10 boxgie 1 C4 2.75076 7.88621 -0.49038 0 10 boxgie 1 C5 2.76151 6.50916 -0.13860 1 10 boxgie 1 C6 2.72523 6.21598 1.17671 1 10 boxgie 1 O2 2.99936 9.41133 2.59431 0 10 boxgie 1 N4 2.70843 8.22973 -1.79422 2 10 boxgie 1 C1* 2.74404 6.84380 3.56168 1 11 budway10 1 N1 8.75891 11.05688 2.29687 0 11 budway10 1 C2 7.98679 9.90862 2.16790 0 11 budway10 1 N3 7.93946 9.01862 3.18850 0 11 budway10 1 C4 8.64323 9.25240 4.29814 0 11 budway10 1 C5 9.44865 10.40802 4.45269 1 11 budway10 1 C6 9.48283 11.27439 3.43445 1 11 budway10 1 O2 7.36103 9.74378 1.11863 0 11 budway10 1 N4 8.56260 8.35382 5.28090 2 11 budway10 1 C1* 8.80624 11.99371 1.16543 3 12 cimjen 1 N1 1.93689 1.39239 0.94270 0 12 cimjen 1 C2 2.38178 0.11139 1.28292 0 12 cimjen 1 N3 2.74695 -0.74839 0.31267 0 12 cimjen 1 C4 2.67221 -0.37883 -0.97481 0 12 cimjen 1 C5 2.15613 0.89347 -1.34715 1 12 cimjen 1 C6 1.81801 1.74594 -0.36876 1 12 cimjen 1 O2 2.43659 -0.18524 2.48894 0 12 cimjen 1 N4 3.08507 -1.23658 -1.89950 2 12 cimjen 1 C1* 1.63223 2.36295 2.01213 2 13 cupyuh 1 N1 3.65210 10.54841 -4.77228 0 13 cupyuh 1 C2 4.53907 11.14500 -5.67502 0 13 cupyuh 1 N3 5.01575 12.38109 -5.38085 0 13 cupyuh 1 C4 4.60982 13.02802 -4.28802 0 13 cupyuh 1 C5 3.69703 12.43724 -3.37254 1 13 cupyuh 1 C6 3.23781 11.21254 -3.66372 1 13 cupyuh 1 O2 4.85291 10.53644 -6.70085 0 13 cupyuh 1 N4 5.08415 14.25167 -4.05799 2 13 cupyuh 1 C1* 3.15911 9.18549 -5.09923 1 14 cytcyp20 1 N1 -0.26376 5.88985 6.48886 0 14 cytcyp20 1 C2 -0.35839 5.07973 5.33256 0 14 cytcyp20 1 N3 -0.46376 5.67191 4.14202 0 14 cytcyp20 1 C4 -0.49127 6.99935 4.04477 0 14 cytcyp20 1 C5 -0.45167 7.85460 5.21176 1 14 cytcyp20 1 C6 -0.32282 7.24151 6.38656 1 14 cytcyp20 1 O2 -0.36376 3.84695 5.44636 0 14 cytcyp20 1 N4 -0.56443 7.55410 2.81820 2 14 cytcyp20 1 C1* -0.06000 5.25144 7.80757 1 15 cytcyp20 2 N1 -2.82079 0.79581 -2.87180 0 15 cytcyp20 2 C2 -2.96441 -0.32361 -3.71313 0 15 cytcyp20 2 N3 -3.04696 -0.12328 -5.04440 0 15 cytcyp20 2 C4 -3.01206 1.10951 -5.53986 0 15 cytcyp20 2 C5 -2.93287 2.26744 -4.69484 1 15 cytcyp20 2 C6 -2.79528 2.05501 -3.38402 1 15 cytcyp20 2 O2 -3.01407 -1.44742 -3.22419 0 15 cytcyp20 2 N4 -3.08387 1.25810 -6.88770 2 15 cytcyp20 2 C1* -2.50200 0.60098 -1.45177 1 16 cytidi01 1 N1 14.50285 9.97007 4.50933 0 16 cytidi01 1 C2 14.38262 11.03924 3.62528 0 16 cytidi01 1 N3 15.41155 11.33944 2.80163 0 16 cytidi01 1 C4 16.49640 10.54385 2.76682 0 16 cytidi01 1 C5 16.62921 9.45101 3.65855 1 16 cytidi01 1 C6 15.63104 9.20553 4.50779 1 16 cytidi01 1 O2 13.33552 11.70470 3.63244 0 16 cytidi01 1 N4 17.43026 10.85144 1.88840 2 16 cytidi01 1 C1* 13.35370 9.70980 5.42051 1 17 cytidi02 1 N1 7.46241 2.60308 1.93396 0 17 cytidi02 1 C2 7.33430 3.66109 1.04210 0 17 cytidi02 1 N3 8.35500 3.95834 0.20253 0 17 cytidi02 1 C4 9.43836 3.16520 0.17106 0 17 cytidi02 1 C5 9.59711 2.06157 1.06241 1 17 cytidi02 1 C6 8.58615 1.82613 1.93446 1 17 cytidi02 1 O2 6.27600 4.32768 1.05632 0 17 cytidi02 1 N4 10.37413 3.45214 -0.73551 2 17 cytidi02 1 C1* 6.32891 2.34263 2.86134 1 18 decyuf 1 N1 4.50981 1.51004 4.22922 0 18 decyuf 1 C2 5.62365 1.37181 5.05042 0 18 decyuf 1 N3 5.49618 0.75238 6.24138 0 18 decyuf 1 C4 4.29200 0.33766 6.66060 0 18 decyuf 1 C5 3.11875 0.55900 5.87931 1 18 decyuf 1 C6 3.27964 1.12479 4.67448 1 18 decyuf 1 O2 6.71522 1.82958 4.66016 0 18 decyuf 1 N4 4.22764 -0.28705 7.82984 2 18 decyuf 1 C1* 4.68060 2.11588 2.89806 2 19 dxcytd01 1 N1 12.29448 3.20526 0.73904 0 19 dxcytd01 1 C2 11.44752 2.88431 -0.31667 0 19 dxcytd01 1 N3 10.80215 3.86491 -0.96898 0 19 dxcytd01 1 C4 10.97939 5.14375 -0.61958 0 19 dxcytd01 1 C5 11.95353 5.50730 0.36764 1 19 dxcytd01 1 C6 12.56508 4.50043 1.02057 1 19 dxcytd01 1 O2 11.33793 1.67435 -0.63091 0 19 dxcytd01 1 N4 10.26502 6.07891 -1.21807 2 19 dxcytd01 1 C1* 12.85462 2.10181 1.53474 1 20 dxcytd01 2 N1 6.11004 5.91630 11.69708 0 20 dxcytd01 2 C2 7.27224 6.22660 12.41207 0 20 dxcytd01 2 N3 7.99067 5.23393 12.96996 0 20 dxcytd01 2 C4 7.56719 3.96432 12.86631 0 20 dxcytd01 2 C5 6.37928 3.64621 12.17205 1 20 dxcytd01 2 C6 5.69197 4.62753 11.59839 1 20 dxcytd01 2 O2 7.61184 7.41810 12.49890 0 20 dxcytd01 2 N4 8.29374 3.00644 13.44273 2 20 dxcytd01 2 C1* 5.36319 7.06520 11.13686 1 21 dxcytd01 3 N1 9.60612 7.42875 8.85368 0 21 dxcytd01 3 C2 8.72804 7.72059 7.81532 0 21 dxcytd01 3 N3 8.03261 6.72436 7.22788 0 21 dxcytd01 3 C4 8.14220 5.47606 7.70040 0 21 dxcytd01 3 C5 8.96481 5.15795 8.80342 1 21 dxcytd01 3 C6 9.68189 6.15986 9.34582 1 21 dxcytd01 3 O2 8.59680 8.90002 7.43532 0 21 dxcytd01 3 N4 7.40889 4.52528 7.11777 2 21 dxcytd01 3 C1* 10.42197 8.52226 9.44714 1 22 fikhow 1 N1 3.90945 7.04266 3.57013 0 22 fikhow 1 C2 3.30193 5.86630 3.95589 0 22 fikhow 1 N3 3.07700 5.60914 5.25383 0 22 fikhow 1 C4 3.38172 6.53556 6.16483 0 22 fikhow 1 C5 4.03537 7.75323 5.81653 1 22 fikhow 1 C6 4.28146 7.96702 4.50530 1 22 fikhow 1 O2 2.96164 5.05762 3.06353 0 22 fikhow 1 N4 3.04624 6.27839 7.42940 2 22 fikhow 1 C1* 4.13438 7.26885 2.11825 1 23 fikhow 2 N1 9.03009 7.30706 1.93531 0 23 fikhow 2 C2 8.74940 8.31817 1.01818 0 23 fikhow 2 N3 8.82918 8.04861 -0.30722 0 23 fikhow 2 C4 9.21465 6.83404 -0.71748 0 23 fikhow 2 C5 9.44631 5.76922 0.19406 1 23 fikhow 2 C6 9.34730 6.05324 1.50623 1 23 fikhow 2 O2 8.43891 9.44289 1.44356 0 23 fikhow 2 N4 9.38191 6.64504 -2.02876 2 23 fikhow 2 C1* 8.96280 7.64066 3.36200 1 24 fovxet 1 N1 6.92302 -1.17450 7.14872 0 24 fovxet 1 C2 6.19129 -0.88889 8.29522 0 24 fovxet 1 N3 5.71446 -1.89727 9.06746 0 24 fovxet 1 C4 5.93638 -3.18180 8.68273 0 24 fovxet 1 C5 6.64562 -3.50019 7.49811 1 24 fovxet 1 C6 7.12845 -2.46995 6.76959 1 24 fovxet 1 O2 5.98736 0.30456 8.62208 0 24 fovxet 1 N4 5.45505 -4.13772 9.46974 2 24 fovxet 1 C1* 7.52131 -0.06849 6.42675 1 25 gahhom 1 N1 1.63535 2.18567 21.94858 0 25 gahhom 1 C2 1.58500 3.57971 22.02438 0 25 gahhom 1 N3 1.24995 4.28455 20.91088 0 25 gahhom 1 C4 0.86802 3.64482 19.80522 0 25 gahhom 1 C5 0.81767 2.22126 19.73987 1 25 gahhom 1 C6 1.24127 1.53726 20.81940 1 25 gahhom 1 O2 1.86537 4.13351 23.09868 0 25 gahhom 1 N4 0.55032 4.37135 18.73353 2 25 gahhom 1 C1* 2.13359 1.47043 23.15096 1 26 gahhom01 1 N1 2.71552 6.54525 10.73114 0 26 gahhom01 1 C2 2.76422 7.93866 10.65607 0 26 gahhom01 1 N3 3.09823 8.63798 11.77158 0 26 gahhom01 1 C4 3.48355 7.99694 12.87480 0 26 gahhom01 1 C5 3.53574 6.57656 12.93600 1 26 gahhom01 1 C6 3.10953 5.89898 11.86025 1 26 gahhom01 1 O2 2.48502 8.48664 9.58555 0 26 gahhom01 1 N4 3.79929 8.71888 13.94872 2 26 gahhom01 1 C1* 2.21886 5.81809 9.53193 1 27 gigmoy 1 N1 2.21645 3.57769 10.20455 0 27 gigmoy 1 C2 2.61362 4.89419 10.46685 0 27 gigmoy 1 N3 1.66761 5.81250 10.79481 0 27 gigmoy 1 C4 0.40058 5.43466 10.95912 0 27 gigmoy 1 C5 0.00272 4.07209 10.83523 1 27 gigmoy 1 C6 0.92902 3.19055 10.44161 1 27 gigmoy 1 O2 3.80652 5.18096 10.38503 0 27 gigmoy 1 N4 -0.50735 6.36557 11.26019 2 27 gigmoy 1 C1* 3.23184 2.63184 9.71970 1 28 gouger10 1 N1 4.21422 4.54741 5.23656 0 28 gouger10 1 C2 5.40837 3.79094 5.15857 0 28 gouger10 1 N3 6.53904 4.42262 4.78446 0 28 gouger10 1 C4 6.49540 5.71697 4.42398 0 28 gouger10 1 C5 5.28638 6.44503 4.34190 1 28 gouger10 1 C6 4.17455 5.83745 4.75853 1 28 gouger10 1 O2 5.37366 2.59901 5.44444 0 28 gouger10 1 N4 7.67467 6.29701 4.10844 2 28 gouger10 1 C1* 2.97445 3.85377 5.58448 1 29 gouger10 2 N1 6.53011 1.56715 11.84140 0 29 gouger10 2 C2 5.38853 2.26940 12.26684 0 29 gouger10 2 N3 4.22216 1.57404 12.38895 0 29 gouger10 2 C4 4.17951 0.27109 12.13212 0 29 gouger10 2 C5 5.30522 -0.43632 11.63740 1 29 gouger10 2 C6 6.44581 0.24871 11.50304 1 29 gouger10 2 O2 5.46887 3.48027 12.49467 0 29 gouger10 2 N4 3.02702 -0.38211 12.33404 2 29 gouger10 2 C1* 7.82641 2.22121 11.79502 1 30 jikhoa 1 N1 -0.57903 5.24046 0.53791 0 30 jikhoa 1 C2 -0.87078 6.40217 -0.18080 0 30 jikhoa 1 N3 -0.04341 6.78769 -1.17805 0 30 jikhoa 1 C4 1.04825 6.06913 -1.45449 0 30 jikhoa 1 C5 1.35021 4.86529 -0.75848 1 30 jikhoa 1 C6 0.51455 4.47414 0.21558 1 30 jikhoa 1 O2 -1.88264 7.07027 0.13384 0 30 jikhoa 1 N4 1.84944 6.52000 -2.42729 2 30 jikhoa 1 C1* -1.51173 4.81497 1.58232 1 31 jikhoa 2 N1 -4.61243 -1.88024 8.81022 0 31 jikhoa 2 C2 -4.34749 -3.12461 9.40987 0 31 jikhoa 2 N3 -5.27125 -3.65305 10.25489 0 31 jikhoa 2 C4 -6.43441 -3.02146 10.45625 0 31 jikhoa 2 C5 -6.76830 -1.82207 9.75816 1 31 jikhoa 2 C6 -5.82666 -1.27833 8.96407 1 31 jikhoa 2 O2 -3.28009 -3.68548 9.14571 0 31 jikhoa 2 N4 -7.28795 -3.53850 11.34123 2 31 jikhoa 2 C1* -3.57120 -1.31104 7.93279 1 32 juhlaz 1 N1 6.86543 4.69558 4.71049 0 32 juhlaz 1 C2 6.22240 3.45651 4.77817 0 32 juhlaz 1 N3 5.19726 3.18968 3.92450 0 32 juhlaz 1 C4 4.84797 4.10058 3.01396 0 32 juhlaz 1 C5 5.48342 5.37645 2.92847 1 32 juhlaz 1 C6 6.49089 5.61414 3.77402 1 32 juhlaz 1 O2 6.59946 2.62382 5.61929 0 32 juhlaz 1 N4 3.87080 3.80001 2.16467 2 32 juhlaz 1 C1* 8.03702 4.94400 5.55994 1 33 kosnov 1 N1 3.79613 8.62933 -0.69394 0 33 kosnov 1 C2 3.62664 8.14511 0.60176 0 33 kosnov 1 N3 4.70871 7.80011 1.32527 0 33 kosnov 1 C4 5.92326 7.96561 0.82264 0 33 kosnov 1 C5 6.12976 8.44633 -0.49219 1 33 kosnov 1 C6 5.06027 8.76768 -1.21744 1 33 kosnov 1 O2 2.47203 8.05317 1.07309 0 33 kosnov 1 N4 6.96536 7.65651 1.61050 2 33 kosnov 1 C1* 2.64522 8.94894 -1.52354 1 34 marafc 1 N1 1.50757 2.88225 3.70556 0 34 marafc 1 C2 2.54942 2.04518 4.13101 0 34 marafc 1 N3 2.30034 1.12629 5.09661 0 34 marafc 1 C4 1.07162 0.96071 5.56718 0 34 marafc 1 C5 -0.01272 1.76489 5.11526 1 34 marafc 1 C6 0.24259 2.70065 4.17554 1 34 marafc 1 O2 3.66874 2.17799 3.61515 0 34 marafc 1 N4 0.86541 -0.02935 6.44395 2 34 marafc 1 C1* 1.81465 3.81092 2.61427 1 35 metcyt01 1 N1 -3.67228 2.11204 -2.46535 0 35 metcyt01 1 C2 -2.33218 2.30633 -2.13003 0 35 metcyt01 1 N3 -1.42024 2.46523 -3.12397 0 35 metcyt01 1 C4 -1.80235 2.38220 -4.39781 0 35 metcyt01 1 C5 -3.15083 2.11041 -4.75896 1 35 metcyt01 1 C6 -4.03885 2.01219 -3.76825 1 35 metcyt01 1 O2 -2.02062 2.34106 -0.93606 0 35 metcyt01 1 N4 -0.87307 2.56343 -5.33986 2 35 metcyt01 1 C1* -4.65299 1.99906 -1.38369 3 36 nagliq 1 N1 6.40546 6.77865 2.94337 0 36 nagliq 1 C2 6.30299 7.48708 1.73629 0 36 nagliq 1 N3 5.06916 7.80858 1.27384 0 36 nagliq 1 C4 3.97614 7.43194 1.94682 0 36 nagliq 1 C5 4.06606 6.62445 3.10857 1 36 nagliq 1 C6 5.28943 6.33192 3.57397 1 36 nagliq 1 O2 7.33606 7.80952 1.13848 0 36 nagliq 1 N4 2.79250 7.82447 1.48223 2 36 nagliq 1 C1* 7.71875 6.55061 3.55057 2 37 segmas 1 N1 8.16046 4.73269 4.94095 0 37 segmas 1 C2 8.72061 3.98450 3.89031 0 37 segmas 1 N3 8.45011 2.66877 3.80813 0 37 segmas 1 C4 7.61162 2.08956 4.66508 0 37 segmas 1 C5 6.99406 2.84474 5.72159 1 37 segmas 1 C6 7.30632 4.12668 5.81902 1 37 segmas 1 O2 9.46342 4.53574 3.07562 0 37 segmas 1 N4 7.36112 0.80063 4.55473 2 37 segmas 1 C1* 8.53448 6.13000 5.12407 1 38 sivzus 1 N1 9.91371 4.57759 6.22763 0 38 sivzus 1 C2 10.51310 5.04517 5.06583 0 38 sivzus 1 N3 11.42917 6.04137 5.13233 0 38 sivzus 1 C4 11.75031 6.57122 6.31651 0 38 sivzus 1 C5 11.17219 6.09500 7.52750 1 38 sivzus 1 C6 10.26102 5.10971 7.43234 1 38 sivzus 1 O2 10.16534 4.54543 3.97189 0 38 sivzus 1 N4 12.64299 7.55776 6.35536 2 38 sivzus 1 C1* 8.84537 3.54526 6.10465 1 39 sivzus 2 N1 3.95390 12.77553 2.27084 0 39 sivzus 2 C2 3.61962 13.30960 1.02592 0 39 sivzus 2 N3 2.62802 14.21557 0.91583 0 39 sivzus 2 C4 1.95512 14.59259 2.00689 0 39 sivzus 2 C5 2.29909 14.10364 3.30728 1 39 sivzus 2 C6 3.28890 13.20528 3.39090 1 39 sivzus 2 O2 4.27192 12.92098 0.03528 0 39 sivzus 2 N4 0.96230 15.46254 1.86169 2 39 sivzus 2 C1* 4.99439 11.75116 2.33360 1 40 waxluc 1 N1 1.54259 39.66667 5.77553 0 40 waxluc 1 C2 1.71806 38.28237 5.58364 0 40 waxluc 1 N3 1.93088 37.48418 6.66357 0 40 waxluc 1 C4 1.93581 38.01245 7.90222 0 40 waxluc 1 C5 1.78501 39.41989 8.12297 1 40 waxluc 1 C6 1.62645 40.19495 7.04159 1 40 waxluc 1 O2 1.65604 37.82351 4.44311 0 40 waxluc 1 N4 2.12115 37.20269 8.92877 2 40 waxluc 1 C1* 1.29947 40.51499 4.59244 1 41 waxluc 2 N1 5.61646 27.18095 7.54080 0 41 waxluc 2 C2 5.39236 27.77477 8.78810 0 41 waxluc 2 N3 6.43250 27.92515 9.64007 0 41 waxluc 2 C4 7.62767 27.48171 9.31544 0 41 waxluc 2 C5 7.89405 26.84547 8.06165 1 41 waxluc 2 C6 6.85814 26.71823 7.23276 1 41 waxluc 2 O2 4.25639 28.16037 9.07161 0 41 waxluc 2 N4 8.61707 27.63595 10.21647 2 41 waxluc 2 C1* 4.49246 27.01514 6.64337 1 42 wipwib 1 N1 3.81399 1.62105 6.00284 0 42 wipwib 1 C2 5.04481 1.07136 5.63397 0 42 wipwib 1 N3 6.09733 1.20517 6.46812 0 42 wipwib 1 C4 5.94900 1.81905 7.65278 0 42 wipwib 1 C5 4.67083 2.28918 8.09359 1 42 wipwib 1 C6 3.65934 2.20239 7.22633 1 42 wipwib 1 O2 5.12466 0.48098 4.54840 0 42 wipwib 1 N4 7.02991 1.98902 8.38719 2 42 wipwib 1 C1* 2.72202 1.70513 5.03173 1 43 wipwib 2 N1 11.63431 4.95628 -1.43258 0 43 wipwib 2 C2 12.84005 5.51863 -1.82614 0 43 wipwib 2 N3 13.92507 5.37397 -1.03189 0 43 wipwib 2 C4 13.83260 4.69590 0.10477 0 43 wipwib 2 C5 12.60809 4.13264 0.54481 1 43 wipwib 2 C6 11.55557 4.27459 -0.25077 1 43 wipwib 2 O2 12.88092 6.14065 -2.89440 0 43 wipwib 2 N4 14.94034 4.53135 0.83380 2 43 wipwib 2 C1* 10.47939 5.01504 -2.33969 1 44 wisgek 1 N1 5.41820 19.43390 0.50922 0 44 wisgek 1 C2 4.45558 18.55845 0.94947 0 44 wisgek 1 N3 3.68435 17.90791 0.00418 0 44 wisgek 1 C4 3.84478 18.18833 -1.32632 0 44 wisgek 1 C5 4.79926 19.13323 -1.72478 1 44 wisgek 1 C6 5.56887 19.72108 -0.81293 1 44 wisgek 1 O2 4.32609 18.33006 2.14623 0 44 wisgek 1 N4 3.11264 17.57653 -2.22773 2 44 wisgek 1 C1* 6.33359 19.97581 1.55133 1 45 xyfcyt10 1 N1 8.87787 5.81568 6.79749 0 45 xyfcyt10 1 C2 9.97591 6.58043 6.41001 0 45 xyfcyt10 1 N3 10.79710 7.09243 7.36716 0 45 xyfcyt10 1 C4 10.54831 6.84050 8.65855 0 45 xyfcyt10 1 C5 9.41660 6.06356 9.06566 1 45 xyfcyt10 1 C6 8.60850 5.57675 8.10710 1 45 xyfcyt10 1 O2 10.17606 6.78767 5.20270 0 45 xyfcyt10 1 N4 11.37325 7.31511 9.59399 2 45 xyfcyt10 1 C1* 7.98559 5.31750 5.73663 1 46 yukliz 1 N1 2.18634 3.16344 11.79307 0 46 yukliz 1 C2 3.11630 2.25974 11.25064 0 46 yukliz 1 N3 2.68725 1.03663 10.86829 0 46 yukliz 1 C4 1.38776 0.73444 10.91105 0 46 yukliz 1 C5 0.42221 1.64866 11.42419 1 46 yukliz 1 C6 0.85743 2.83065 11.85312 1 46 yukliz 1 O2 4.29261 2.60506 11.14004 0 46 yukliz 1 N4 0.97923 -0.45711 10.46733 2 46 yukliz 1 C1* 2.62497 4.46592 12.15668 1 47 zozvuf 1 N1 5.92536 6.97618 10.53927 0 47 zozvuf 1 C2 5.54215 7.03286 11.86272 0 47 zozvuf 1 N3 6.54138 7.11337 12.82418 0 47 zozvuf 1 C4 7.84416 7.27438 12.47396 0 47 zozvuf 1 C5 8.18068 7.33353 11.09579 1 47 zozvuf 1 C6 7.22471 7.16512 10.17848 1 47 zozvuf 1 O2 4.36436 7.00165 12.16267 0 47 zozvuf 1 N4 8.79121 7.38529 13.38581 2 47 zozvuf 1 C1* 4.86020 6.71823 9.51821 1 #