# Minimized with a chisquare of 0.000467. ################################################################################ # # File: cyt_pro # Date: 08-Dec-97 13:26:37 # # 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_pro # _chem_comp.type base _chem_comp.id cyt_pro _chem_comp.parent cyt _chem_comp.name 'protonated 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 1 _chem_comp.model_details 'Model constructed for protonated 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_pro N1 N base 0 4.2132 0.0760 0.5473 cyt_pro C2 C base 0 4.8783 0.6935 -0.4921 cyt_pro N3 N base 1 6.0912 0.1439 -0.8365 cyt_pro C4 C base 0 6.6277 -0.9472 -0.2464 cyt_pro C5 C base 0 5.9118 -1.5493 0.8128 cyt_pro C6 C base 0 4.7322 -1.0243 1.1715 cyt_pro O2 O base 0 4.4255 1.6595 -1.0779 cyt_pro N4 N base 0 7.7867 -1.3968 -0.6721 cyt_pro C1* C base 0 2.8954 0.6181 0.9360 cyt_pro H4A H base 0 . . . cyt_pro H4B H base 0 . . . cyt_pro H5 H base 0 . . . cyt_pro 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_pro N1 C2 sing 1.3798 0.0117 cyt_pro C2 N3 sing 1.3755 0.0161 cyt_pro N3 C4 doub 1.3515 0.0082 cyt_pro C4 C5 sing 1.4131 0.0072 cyt_pro C5 C6 doub 1.3401 0.0101 cyt_pro C6 N1 sing 1.3673 0.0094 cyt_pro C2 O2 doub 1.2171 0.0128 cyt_pro C4 N4 sing 1.3140 0.0127 cyt_pro N1 C1* sing 1.4771 0.0215 cyt_pro N4 H4A sing . . cyt_pro N4 H4B sing . . cyt_pro C5 H5 sing . . cyt_pro 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_pro N1 C2 '1,2,5 ' cyt_pro 1.3798 1.3798 0.0000 cyt_pro C2 N3 '1,2,5 ' cyt_pro 1.3755 1.3755 0.0000 cyt_pro N3 C4 '1,2,5 ' cyt_pro 1.3515 1.3515 0.0000 cyt_pro C4 C5 '1,2,5 ' cyt_pro 1.4131 1.4131 0.0000 cyt_pro C5 C6 '1,2,5 ' cyt_pro 1.3401 1.3401 0.0000 cyt_pro C6 N1 '1,2,5 ' cyt_pro 1.3673 1.3673 0.0000 cyt_pro C2 O2 '1,2,5 ' cyt_pro 1.2171 1.2171 0.0000 cyt_pro C4 N4 '1,2,5 ' cyt_pro 1.3140 1.3140 0.0000 cyt_pro N1 C1* '1,2,5 ' cyt_pro 1.4771 1.4771 0.0000 cyt_pro N4 H4A 1 cyt_pro . . . cyt_pro N4 H4B 1 cyt_pro . . . cyt_pro C5 H5 1 cyt_pro . . . cyt_pro C6 H6 1 cyt_pro . . . # 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_pro C6 N1 C2 121.38 0.82 2.40 0.02 cyt_pro N1 C2 N3 115.77 1.99 2.33 0.02 cyt_pro C2 N3 C4 124.27 2.11 2.41 0.04 cyt_pro N3 C4 C5 118.03 1.57 2.37 0.02 cyt_pro C4 C5 C6 118.65 0.86 2.37 0.01 cyt_pro C5 C6 N1 121.81 0.84 2.37 0.02 cyt_pro N1 C2 O2 122.57 1.72 2.28 0.01 cyt_pro N3 C2 O2 121.64 0.79 2.26 0.01 cyt_pro N3 C4 N4 119.01 0.99 2.30 0.01 cyt_pro C5 C4 N4 122.95 1.23 2.40 0.01 cyt_pro C6 N1 C1* 120.88 1.03 2.47 0.03 cyt_pro C2 N1 C1* 117.57 1.45 2.44 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_pro C6 N1 C2 cyt_pro 121.40 121.38 -0.02 cyt_pro N1 C2 N3 cyt_pro 115.78 115.77 -0.01 cyt_pro C2 N3 C4 cyt_pro 124.28 124.27 -0.01 cyt_pro N3 C4 C5 cyt_pro 118.05 118.03 -0.02 cyt_pro C4 C5 C6 cyt_pro 118.66 118.65 -0.01 cyt_pro C5 C6 N1 cyt_pro 121.82 121.81 -0.01 cyt_pro N1 C2 O2 cyt_pro 122.58 122.57 -0.01 cyt_pro N3 C2 O2 cyt_pro 121.64 121.64 0.00 cyt_pro N3 C4 N4 cyt_pro 119.01 119.01 0.00 cyt_pro C5 C4 N4 cyt_pro 122.95 122.95 0.00 cyt_pro C6 N1 C1* cyt_pro 120.92 120.88 -0.04 cyt_pro C2 N1 C1* cyt_pro 117.65 117.57 -0.08 # 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_pro N1-C2-N3-C4 N1 C2 N3 C4 cyt_pro C2-N3-C4-C5 C2 N3 C4 C5 cyt_pro N3-C4-C5-C6 N3 C4 C5 C6 cyt_pro C4-C5-C6-N1 C4 C5 C6 N1 cyt_pro C5-C6-N1-C2 C5 C6 N1 C2 cyt_pro C6-N1-C2-N3 C6 N1 C2 N3 cyt_pro C6-N1-C2-O2 C6 N1 C2 O2 cyt_pro C4-N3-C2-O2 C4 N3 C2 O2 cyt_pro C2-N3-C4-N4 C2 N3 C4 N4 cyt_pro C6-C5-C4-N4 C6 C5 C4 N4 cyt_pro C5-C6-N1-C1* C5 C6 N1 C1* cyt_pro O2-C2-N1-C1* O2 C2 N1 C1* cyt_pro 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_pro N1-C2-N3-C4 cyt_pro 1.41 1.42 0.01 cyt_pro C2-N3-C4-C5 cyt_pro 358.63 358.63 0.00 cyt_pro N3-C4-C5-C6 cyt_pro 0.80 0.80 0.00 cyt_pro C4-C5-C6-N1 cyt_pro 359.60 359.60 0.00 cyt_pro C5-C6-N1-C2 cyt_pro 0.49 0.48 -0.01 cyt_pro C6-N1-C2-N3 cyt_pro 359.07 359.07 0.00 cyt_pro C6-N1-C2-O2 cyt_pro 178.70 178.69 -0.01 cyt_pro C4-N3-C2-O2 cyt_pro 181.78 181.78 0.00 cyt_pro C2-N3-C4-N4 cyt_pro 178.98 178.99 0.01 cyt_pro C6-C5-C4-N4 cyt_pro 180.44 180.44 0.00 cyt_pro C5-C6-N1-C1* cyt_pro 178.45 178.48 0.03 cyt_pro O2-C2-N1-C1* cyt_pro 0.67 0.67 0.00 cyt_pro N3-C2-N1-C1* cyt_pro 181.04 181.04 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_pro N1-C2-N3-C4 1.42 2.24 2.74 0.02 cyt_pro C2-N3-C4-C5 358.63 2.10 2.79 0.03 cyt_pro N3-C4-C5-C6 0.80 2.11 2.69 0.03 cyt_pro C4-C5-C6-N1 359.60 1.10 2.74 0.02 cyt_pro C5-C6-N1-C2 0.48 1.66 2.79 0.03 cyt_pro C6-N1-C2-N3 359.07 2.58 2.69 0.03 cyt_pro C6-N1-C2-O2 178.69 2.43 3.51 0.01 cyt_pro C4-N3-C2-O2 181.78 2.33 3.51 0.02 cyt_pro C2-N3-C4-N4 178.99 2.06 3.59 0.03 cyt_pro C6-C5-C4-N4 180.44 2.01 3.59 0.01 cyt_pro C5-C6-N1-C1* 178.48 4.54 3.71 0.04 cyt_pro O2-C2-N1-C1* 0.67 4.19 2.73 0.03 cyt_pro N3-C2-N1-C1* 181.04 4.67 3.68 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_pro 't1 *coordinates .gt. 0' 1 . . (t2) csd cyt_pro 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd cyt_pro 't3 *sigf 1-2' 3 . . (t4) csd cyt_pro 't4 *maxatomicno .le. 30' 4 . . . csd cyt_pro '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 aracyp cyt_pro 1 3.40 0.001-0.005A ;ARABINOSYL-CYTIDINE-2',5'-CYCLIC PHOSPHATE ; 'W.KUNG,R.E.MARSH,M.KAINOSHO 1977, J.AM.CHEM.SOC., 99, 5471' arfcyt10 cyt_pro 1 2.20 0.001-0.005A '1-(BETA-D-ARABINOFURANOSYL)CYTOSINE HYDROCHLORIDE (ABSOLUTE CONFIGURATION)' 'J.S.SHERFINSKI,R.E.MARSH 1973, ACTA CRYSTALLOGR.,SECT.B, 29, 192' bzcytn cyt_pro 1 4.60 0.001-0.005A '1-BENZYLCYTOSINE NITRATE' ;M.ROSSI,J.P.CARADONNA,L.G.MARZILLI,T.J.KISTENMACHER 1979, ADV.MOL.RELAX.INT.PROC., 15, 103 ; cyticl cyt_pro 1 2.80 0.001-0.005A 'CYTIDINIUM CHLORIDE' 'A.MOSSET,J.J.BONNET,J.GALY 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 1908' cytidn cyt_pro 1 2.60 0.006-0.010A 'CYTIDINIUM NITRATE' ;J.J.GUY,L.R.NASSIMBENI,G.M.SHELDRICK,R.TAYLOR 1976, ACTA CRYSTALLOGR.,SECT.B, 32, 2909 ; dinyii10 cyt_pro 1 4.10 0.006-0.010A ;SODIUM BIS(DEOXYCYTIDYLYL-(3'-5')-DEOXYGUANOSINE) DINUCLEOTIDE HEPTAHYDRATE ; 'M.COLL,X.SOLANS,M.FONT-ALTABA,J.A.SUBIRANA 1987, J.BIOMOL.STRUCT.DYN., 4, 797' dinyii10 cyt_pro 2 4.10 0.006-0.010A ;SODIUM BIS(DEOXYCYTIDYLYL-(3'-5')-DEOXYGUANOSINE) DINUCLEOTIDE HEPTAHYDRATE ; 'M.COLL,X.SOLANS,M.FONT-ALTABA,J.A.SUBIRANA 1987, J.BIOMOL.STRUCT.DYN., 4, 797' docytc cyt_pro 1 3.50 0.001-0.005A ;2'-DEOXYCYTIDINE HYDROCHLORIDE (ABSOLUTE CONFIGURATION) ; 'E.SUBRAMANIAN,D.J.HUNT 1970, ACTA CRYSTALLOGR.,SECT.B, 26, 303' jibdih cyt_pro 1 3.00 0.001-0.005A ;2'-DEOXYCYTIDINIUM DIHYDROGENPHOSPHATE ; 'M.JASKOLSKI 1991, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 47, 153' kogbox cyt_pro 1 3.10 0.001-0.005A ;2'-DEOXY-2'-METHYLIDENECYTIDINE HYDROCHLORIDE (POTENT ANTICANCER ACTIVITY IN CULTURE AND IN TUMOUR-BEARING MICE) ; ;TAI-SHUN LIN,MEI-ZHEN LUO,MAO-CHIN LIU,R.H.CLARKE-KATZENBURG,YUNG-CHI CHENG,W.H.PRUSOFF,W.R.MANCINI,G.I.BIRNBAUM,E.J.GABE,J.GIZIEWICZ 1991, J.MED.CHEM., 34, 2607 ; kogbox01 cyt_pro 1 4.50 0.006-0.010A ;2'-DEOXY-2'-METHYLIDENECYTIDINIUM CHLORIDE (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 ; mectsi cyt_pro 1 4.50 0.001-0.005A 'BIS(1-METHYLCYTOSINE) BIS(1-METHYLCYTOSINIUM) HEXAFLUOROSILICATE DIHYDRATE' ;T.J.KISTENMACHER,M.ROSSI,C.C.CHIANG,J.P.CARADONNA,L.G.MARZILLI 1980, ADV.MOL.RELAX.INT.PROC., 17, 113 ; mectsi cyt_pro 2 4.50 0.001-0.005A 'BIS(1-METHYLCYTOSINE) BIS(1-METHYLCYTOSINIUM) HEXAFLUOROSILICATE DIHYDRATE' ;T.J.KISTENMACHER,M.ROSSI,C.C.CHIANG,J.P.CARADONNA,L.G.MARZILLI 1980, ADV.MOL.RELAX.INT.PROC., 17, 113 ; poggat cyt_pro 1 4.20 0.006-0.010A ;BIS(2'-DEOXYCYTIDINE) DIHYDROGEN PHOSPHATE ; ;M.JASKOLSKI,M.GDANIEC,M.GILSKI,M.ALEJSKA,M.D.BRATEK-WIEWIOROWSKA 1994, J.BIOMOL.STRUCT.DYN., 11, 1287 ; poggat cyt_pro 2 4.20 0.006-0.010A ;BIS(2'-DEOXYCYTIDINE) DIHYDROGEN PHOSPHATE ; ;M.JASKOLSKI,M.GDANIEC,M.GILSKI,M.ALEJSKA,M.D.BRATEK-WIEWIOROWSKA 1994, J.BIOMOL.STRUCT.DYN., 11, 1287 ; poggat cyt_pro 3 4.20 0.006-0.010A ;BIS(2'-DEOXYCYTIDINE) DIHYDROGEN PHOSPHATE ; ;M.JASKOLSKI,M.GDANIEC,M.GILSKI,M.ALEJSKA,M.D.BRATEK-WIEWIOROWSKA 1994, J.BIOMOL.STRUCT.DYN., 11, 1287 ; poggat cyt_pro 4 4.20 0.006-0.010A ;BIS(2'-DEOXYCYTIDINE) DIHYDROGEN PHOSPHATE ; ;M.JASKOLSKI,M.GDANIEC,M.GILSKI,M.ALEJSKA,M.D.BRATEK-WIEWIOROWSKA 1994, J.BIOMOL.STRUCT.DYN., 11, 1287 ; vuymad cyt_pro 1 2.90 0.001-0.005A 'CYTIDINIUM DIHYDROGENPHOSPHATE' 'M.JASKOLSKI 1989, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 45, 85' xfurcc10 cyt_pro 1 3.40 0.001-0.005A '1-ALPHA-D-XYLOFURANOSYL-CYTOSINE HYDROCHLORIDE' 'M.L.POST,C.P.HUBER,G.I.BIRNBAUM,D.SHUGAR 1981, CAN.J.CHEM., 59, 238' yidkif cyt_pro 1 2.97 0.001-0.005A 'BIS(CYTIDINIUM) SULFATE' 'M.GILSKI,M.JASKOLSKI 1993, POL.J.CHEM., 67, 1841' yidkif cyt_pro 2 2.97 0.001-0.005A 'BIS(CYTIDINIUM) SULFATE' 'M.GILSKI,M.JASKOLSKI 1993, POL.J.CHEM., 67, 1841' # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 21 _ndb_dbsearch.id cyt_pro _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:26:10 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 aracyp 1 N1 4.21323 0.07595 0.54725 0 1 aracyp 1 C2 4.37328 0.82060 -0.59542 0 1 aracyp 1 N3 5.37762 0.39302 -1.43402 1 1 aracyp 1 C4 6.16878 -0.67872 -1.21586 0 1 aracyp 1 C5 5.97506 -1.40153 -0.00986 1 1 aracyp 1 C6 5.00110 -0.99941 0.82148 1 1 aracyp 1 O2 3.67569 1.77510 -0.86308 0 1 aracyp 1 N4 7.07795 -0.97426 -2.11657 2 1 aracyp 1 C1* 3.11496 0.49836 1.42685 1 2 arfcyt10 1 N1 -2.26171 -2.76160 2.87997 0 2 arfcyt10 1 C2 -1.54171 -2.28213 1.80486 0 2 arfcyt10 1 N3 -0.42087 -1.54034 2.14234 1 2 arfcyt10 1 C4 0.00278 -1.30198 3.40092 0 2 arfcyt10 1 C5 -0.77954 -1.80511 4.46636 1 2 arfcyt10 1 C6 -1.88520 -2.51470 4.17146 1 2 arfcyt10 1 O2 -1.84906 -2.49440 0.65382 0 2 arfcyt10 1 N4 1.10584 -0.61101 3.58886 2 2 arfcyt10 1 C1* -3.42552 -3.60899 2.55901 1 3 bzcytn 1 N1 0.58148 1.77272 2.90062 0 3 bzcytn 1 C2 0.84585 2.83940 2.05566 0 3 bzcytn 1 N3 1.35516 2.47115 0.80884 1 3 bzcytn 1 C4 1.58345 1.20027 0.38543 0 3 bzcytn 1 C5 1.27329 0.15505 1.28726 1 3 bzcytn 1 C6 0.80630 0.47969 2.48980 1 3 bzcytn 1 O2 0.65434 3.99399 2.34563 0 3 bzcytn 1 N4 2.08305 1.01338 -0.82117 2 3 bzcytn 1 C1* 0.01249 2.04684 4.22982 2 4 cyticl 1 N1 2.80060 14.52686 2.02565 0 4 cyticl 1 C2 1.96350 14.92957 3.04545 0 4 cyticl 1 N3 0.71390 15.36163 2.63926 1 4 cyticl 1 C4 0.28050 15.37467 1.35752 0 4 cyticl 1 C5 1.18580 14.99479 0.34503 1 4 cyticl 1 C6 2.41010 14.57415 0.70602 1 4 cyticl 1 O2 2.27370 14.90023 4.21616 0 4 cyticl 1 N4 -0.94930 15.75456 1.09692 2 4 cyticl 1 C1* 4.14260 14.03285 2.37866 1 5 cytidn 1 N1 -1.30378 -2.45482 4.32457 0 5 cytidn 1 C2 -1.51600 -3.58718 5.08285 0 5 cytidn 1 N3 -1.85066 -3.33772 6.39434 1 5 cytidn 1 C4 -2.04582 -2.11444 6.94059 0 5 cytidn 1 C5 -1.89148 -1.00537 6.09610 1 5 cytidn 1 C6 -1.51229 -1.20374 4.82089 1 5 cytidn 1 O2 -1.39505 -4.71128 4.64331 0 5 cytidn 1 N4 -2.36861 -2.02502 8.20819 2 5 cytidn 1 C1* -0.84371 -2.69452 2.92378 1 6 dinyii10 1 N1 5.90094 9.01207 29.18464 0 6 dinyii10 1 C2 7.00963 9.83521 29.11771 0 6 dinyii10 1 N3 7.40970 10.31836 27.93979 1 6 dinyii10 1 C4 6.76491 10.03652 26.81096 0 6 dinyii10 1 C5 5.65303 9.14739 26.90466 1 6 dinyii10 1 C6 5.24765 8.67878 28.06026 1 6 dinyii10 1 O2 7.58632 10.17856 30.15285 0 6 dinyii10 1 N4 7.17881 10.52862 25.68212 2 6 dinyii10 1 C1* 5.29766 8.73359 30.45625 1 7 dinyii10 2 N1 10.44529 13.88606 26.89573 0 7 dinyii10 2 C2 9.73134 12.67930 26.95820 0 7 dinyii10 2 N3 9.19722 12.39075 28.15842 1 7 dinyii10 2 C4 9.25361 13.16133 29.26049 0 7 dinyii10 2 C5 10.02075 14.34907 29.17125 1 7 dinyii10 2 C6 10.57616 14.69578 28.00226 1 7 dinyii10 2 O2 9.64516 11.95011 26.00337 0 7 dinyii10 2 N4 8.67905 12.77772 30.36255 2 7 dinyii10 2 C1* 10.88153 14.34348 25.61966 1 8 docytc 1 N1 -2.15322 -7.71275 1.41753 0 8 docytc 1 C2 -1.47375 -7.00356 2.38983 0 8 docytc 1 N3 -2.26423 -6.16882 3.16455 1 8 docytc 1 C4 -3.58979 -5.94826 2.97486 0 8 docytc 1 C5 -4.20813 -6.64544 1.91393 1 8 docytc 1 C6 -3.48439 -7.49872 1.18042 1 8 docytc 1 O2 -0.27923 -7.10422 2.58227 0 8 docytc 1 N4 -4.23215 -5.12023 3.75688 2 8 docytc 1 C1* -1.31246 -8.59375 0.52841 1 9 jibdih 1 N1 0.12567 4.10908 11.20386 0 9 jibdih 1 C2 0.46080 5.29807 11.80880 0 9 jibdih 1 N3 0.96348 5.17846 13.08438 1 9 jibdih 1 C4 1.19047 4.00787 13.73570 0 9 jibdih 1 C5 0.85632 2.81040 13.06119 1 9 jibdih 1 C6 0.33025 2.89815 11.81846 1 9 jibdih 1 O2 0.36727 6.38089 11.26571 0 9 jibdih 1 N4 1.70972 4.02061 14.93977 2 9 jibdih 1 C1* -0.44229 4.16145 9.83551 1 10 kogbox 1 N1 3.80353 9.08226 1.62239 0 10 kogbox 1 C2 3.01777 8.13029 2.23447 0 10 kogbox 1 N3 2.15649 8.62423 3.19251 1 10 kogbox 1 C4 2.00965 9.92980 3.50844 0 10 kogbox 1 C5 2.84815 10.86168 2.86523 1 10 kogbox 1 C6 3.71362 10.40816 1.93900 1 10 kogbox 1 O2 3.05433 6.94486 1.95954 0 10 kogbox 1 N4 1.10162 10.28777 4.38260 2 10 kogbox 1 C1* 4.66181 8.61765 0.48996 1 11 kogbox01 1 N1 6.08114 8.67460 1.34410 0 11 kogbox01 1 C2 5.58830 9.64413 2.21385 0 11 kogbox01 1 N3 4.76141 9.13256 3.20268 1 11 kogbox01 1 C4 4.47590 7.83296 3.38934 0 11 kogbox01 1 C5 4.98932 6.89023 2.46760 1 11 kogbox01 1 C6 5.78494 7.34576 1.48807 1 11 kogbox01 1 O2 5.86228 10.81219 2.13846 0 11 kogbox01 1 N4 3.72800 7.46147 4.43233 2 11 kogbox01 1 C1* 7.08904 9.14353 0.34462 1 12 mectsi 1 N1 3.62723 0.00000 1.20245 0 12 mectsi 1 C2 4.78446 0.00000 0.47938 0 12 mectsi 1 N3 4.63362 0.00000 -0.89500 1 12 mectsi 1 C4 3.43633 0.00000 -1.54171 0 12 mectsi 1 C5 2.26732 0.00000 -0.74309 1 12 mectsi 1 C6 2.39694 0.00000 0.58396 1 12 mectsi 1 O2 5.88276 0.00000 0.99225 0 12 mectsi 1 N4 3.44811 0.00000 -2.84301 2 12 mectsi 1 C1* 3.73094 0.00000 2.67163 3 13 mectsi 2 N1 8.08880 0.00000 -4.42214 0 13 mectsi 2 C2 6.95986 0.00000 -3.62115 0 13 mectsi 2 N3 7.11541 0.00000 -2.26217 1 13 mectsi 2 C4 8.34806 0.00000 -1.72637 0 13 mectsi 2 C5 9.50057 0.00000 -2.54883 1 13 mectsi 2 C6 9.33087 0.00000 -3.87085 1 13 mectsi 2 O2 5.85212 0.00000 -4.14857 0 13 mectsi 2 N4 8.43055 0.00000 -0.39155 2 13 mectsi 2 C1* 7.90968 0.00000 -5.88369 3 14 poggat 1 N1 -3.47742 7.64059 3.25253 0 14 poggat 1 C2 -2.43912 6.81374 3.47053 0 14 poggat 1 N3 -1.17704 7.39254 3.41165 1 14 poggat 1 C4 -0.94432 8.72066 3.21494 0 14 poggat 1 C5 -2.07213 9.52684 3.00445 1 14 poggat 1 C6 -3.28274 8.97776 3.04580 1 14 poggat 1 O2 -2.56443 5.61998 3.70232 0 14 poggat 1 N4 0.27076 9.15863 3.24251 2 14 poggat 1 C1* -4.86705 7.00625 3.26005 1 15 poggat 2 N1 3.50651 5.56443 3.35151 0 15 poggat 2 C2 2.38541 6.34606 3.57954 0 15 poggat 2 N3 1.16585 5.78664 3.63090 1 15 poggat 2 C4 1.02711 4.45077 3.52566 0 15 poggat 2 C5 2.15940 3.61100 3.31392 1 15 poggat 2 C6 3.35658 4.19109 3.24251 1 15 poggat 2 O2 2.53758 7.58116 3.72237 0 15 poggat 2 N4 -0.17454 3.91719 3.61963 2 15 poggat 2 C1* 4.84915 6.16389 3.26631 1 16 poggat 3 N1 14.52506 1.10203 4.83244 0 16 poggat 3 C2 13.45095 0.29069 4.62070 0 16 poggat 3 N3 12.21349 0.89920 4.60691 1 16 poggat 3 C4 12.01657 2.23507 4.71717 0 16 poggat 3 C5 13.15557 3.03479 4.91137 1 16 poggat 3 C6 14.37961 2.44954 4.94395 1 16 poggat 3 O2 13.55389 -0.91341 4.45030 0 16 poggat 3 N4 10.79030 2.70276 4.62571 2 16 poggat 3 C1* 15.86098 0.47544 4.87629 1 17 poggat 4 N1 7.56350 -1.00514 4.00552 0 17 poggat 4 C2 8.67341 -0.18087 4.05063 0 17 poggat 4 N3 9.92206 -0.74675 4.00678 1 17 poggat 4 C4 10.02724 -2.07100 3.84390 0 17 poggat 4 C5 8.89942 -2.91076 3.67977 1 17 poggat 4 C6 7.68882 -2.34877 3.77875 1 17 poggat 4 O2 8.53020 1.05165 4.13958 0 17 poggat 4 N4 11.26917 -2.58132 3.86019 2 17 poggat 4 C1* 6.22758 -0.41213 4.21977 1 18 vuymad 1 N1 0.03958 4.04464 11.51442 0 18 vuymad 1 C2 0.32724 5.23969 12.15234 0 18 vuymad 1 N3 0.86974 5.08794 13.41825 1 18 vuymad 1 C4 1.13809 3.91256 14.02835 0 18 vuymad 1 C5 0.81085 2.71961 13.33478 1 18 vuymad 1 C6 0.28862 2.82429 12.09669 1 18 vuymad 1 O2 0.15831 6.33147 11.66744 0 18 vuymad 1 N4 1.67190 3.90904 15.22669 2 18 vuymad 1 C1* -0.50871 4.10787 10.14715 1 19 xfurcc10 1 N1 11.18040 2.75139 2.36126 0 19 xfurcc10 1 C2 11.22576 2.66933 3.74208 0 19 xfurcc10 1 N3 12.35136 2.07561 4.25010 1 19 xfurcc10 1 C4 13.35264 1.54303 3.51432 0 19 xfurcc10 1 C5 13.26360 1.65405 2.11660 1 19 xfurcc10 1 C6 12.17664 2.24616 1.58545 1 19 xfurcc10 1 O2 10.32528 3.07882 4.44138 0 19 xfurcc10 1 N4 14.33880 0.94127 4.13978 2 19 xfurcc10 1 C1* 9.93216 3.28719 1.78741 1 20 yidkif 1 N1 5.32016 1.83698 3.11527 0 20 yidkif 1 C2 4.72894 2.53548 2.07896 0 20 yidkif 1 N3 4.02485 3.66537 2.46816 1 20 yidkif 1 C4 3.96486 4.12929 3.74140 0 20 yidkif 1 C5 4.59239 3.39015 4.75117 1 20 yidkif 1 C6 5.25464 2.26299 4.40852 1 20 yidkif 1 O2 4.80945 2.21026 0.91638 0 20 yidkif 1 N4 3.30497 5.25049 3.96919 2 20 yidkif 1 C1* 6.10160 0.63193 2.78367 1 21 yidkif 2 N1 2.13280 12.18695 3.27106 0 21 yidkif 2 C2 2.69165 11.48875 2.21172 0 21 yidkif 2 N3 3.27813 10.28752 2.56460 1 21 yidkif 2 C4 3.35786 9.79537 3.83348 0 21 yidkif 2 C5 2.75717 10.55598 4.86774 1 21 yidkif 2 C6 2.17384 11.71211 4.54222 1 21 yidkif 2 O2 2.66955 11.87991 1.06428 0 21 yidkif 2 N4 3.94513 8.65071 4.03676 2 21 yidkif 2 C1* 1.43186 13.44854 2.96653 1 #