# Minimized with a chisquare of 0.000238. ################################################################################ # # File: ade_pro # Date: 08-Dec-97 13:23:17 # # 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_ade_pro # _chem_comp.id ade_pro _chem_comp.name 'protonated adenine' _chem_comp.type base _chem_comp.parent ade_pro _chem_comp.formula 'H4 C6 N5 ' _chem_comp.formula_weight 146.14 _chem_comp.number_atoms_all 15 _chem_comp.number_atoms_nh 11 _chem_comp.ndb_formal_charge 1 _chem_comp.model_details 'Model constructed for protonated adenine with an N9-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 ade_pro N1 N base 1 2.0987 1.0947 -1.8269 ade_pro C2 C base 0 2.1960 2.0139 -2.8213 ade_pro N3 N base 0 3.2551 2.7086 -3.1208 ade_pro C4 C base 0 4.2955 2.4139 -2.3036 ade_pro C5 C base 0 4.3072 1.5099 -1.2656 ade_pro C6 C base 0 3.1358 0.7872 -1.0000 ade_pro N7 N base 0 5.5499 1.4578 -0.6711 ade_pro C8 C base 0 6.2567 2.3204 -1.3590 ade_pro N9 N base 0 5.5512 2.9318 -2.3637 ade_pro N6 N base 0 2.9895 -0.1185 -0.0579 ade_pro C1* C base 0 6.0373 3.9341 -3.3146 ade_pro H2 H base 0 . . . ade_pro H8 H base 0 . . . ade_pro HA6 H base 0 . . . ade_pro HB6 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 ade_pro N1 C2 sing 1.3577 0.0088 ade_pro C2 N3 doub 1.3015 0.0058 ade_pro N3 C4 sing 1.3554 0.0047 ade_pro C4 C5 doub 1.3764 0.0076 ade_pro C5 C6 sing 1.4018 0.0079 ade_pro C6 N1 doub 1.3616 0.0089 ade_pro C5 N7 sing 1.3786 0.0044 ade_pro N7 C8 doub 1.3103 0.0055 ade_pro C8 N9 sing 1.3715 0.0088 ade_pro N9 C4 sing 1.3596 0.0066 ade_pro C6 N6 sing 1.3150 0.0084 ade_pro N9 C1* sing 1.4646 0.0105 ade_pro C2 H2 sing . . ade_pro C8 H8 sing . . ade_pro N6 HA6 sing . . ade_pro N6 HB6 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 ade_pro N1 C2 '1,2,5 ' ade_pro 1.3577 1.3577 0.0000 ade_pro C2 N3 '1,2,5 ' ade_pro 1.3015 1.3015 0.0000 ade_pro N3 C4 '1,2,5 ' ade_pro 1.3554 1.3554 0.0000 ade_pro C4 C5 '1,2,5 ' ade_pro 1.3765 1.3764 -0.0001 ade_pro C5 C6 '1,2,5 ' ade_pro 1.4018 1.4018 0.0000 ade_pro C6 N1 '1,2,5 ' ade_pro 1.3616 1.3616 0.0000 ade_pro C5 N7 '1,2,5 ' ade_pro 1.3786 1.3786 0.0000 ade_pro N7 C8 '1,2,5 ' ade_pro 1.3103 1.3103 0.0000 ade_pro C8 N9 '1,2,5 ' ade_pro 1.3715 1.3715 0.0000 ade_pro N9 C4 '1,2,5 ' ade_pro 1.3596 1.3596 0.0000 ade_pro C6 N6 1 ade_pro 1.3150 1.3150 0.0000 ade_pro N9 C1* 1 ade_pro 1.4646 1.4646 0.0000 ade_pro C2 H2 1 ade_pro . . . ade_pro C8 H8 1 ade_pro . . . ade_pro N6 HA6 1 ade_pro . . . ade_pro N6 HB6 1 ade_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 ade_pro C6 N1 C2 122.88 0.94 2.39 0.01 ade_pro N1 C2 N3 126.02 0.50 2.37 0.01 ade_pro C2 N3 C4 111.70 0.42 2.20 0.00 ade_pro N3 C4 C5 127.15 0.64 2.45 0.01 ade_pro C4 C5 C6 118.31 0.76 2.39 0.01 ade_pro C5 C6 N1 113.88 0.43 2.32 0.01 ade_pro C4 C5 N7 110.96 0.34 2.27 0.01 ade_pro C5 N7 C8 103.59 0.31 2.11 0.01 ade_pro N7 C8 N9 113.61 0.40 2.24 0.00 ade_pro C8 N9 C4 105.83 0.42 2.18 0.01 ade_pro N9 C4 C5 106.00 0.50 2.19 0.01 ade_pro N3 C4 N9 126.84 0.45 2.43 0.01 ade_pro C6 C5 N7 130.71 0.57 2.53 0.01 ade_pro N1 C6 N6 120.39 0.71 2.32 0.01 ade_pro C5 C6 N6 125.72 0.52 2.42 0.01 ade_pro C8 N9 C1* 127.56 1.65 2.54 0.02 ade_pro C4 N9 C1* 126.55 1.71 2.52 0.01 # 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 ade_pro N1-C2-N3-C4 N1 C2 N3 C4 ade_pro C2-N3-C4-C5 C2 N3 C4 C5 ade_pro N3-C4-C5-C6 N3 C4 C5 C6 ade_pro C4-C5-C6-N1 C4 C5 C6 N1 ade_pro C5-C6-N1-C2 C5 C6 N1 C2 ade_pro C6-N1-C2-N3 C6 N1 C2 N3 ade_pro N9-C4-C5-N7 N9 C4 C5 N7 ade_pro C4-C5-N7-C8 C4 C5 N7 C8 ade_pro C5-N7-C8-N9 C5 N7 C8 N9 ade_pro N7-C8-N9-C4 N7 C8 N9 C4 ade_pro C8-N9-C4-C5 C8 N9 C4 C5 ade_pro C2-N1-C6-N6 C2 N1 C6 N6 ade_pro N7-C8-N9-C1* N7 C8 N9 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 ade_pro C6 N1 C2 ade_pro 122.90 122.88 -0.02 ade_pro N1 C2 N3 ade_pro 126.03 126.02 -0.01 ade_pro C2 N3 C4 ade_pro 111.71 111.70 -0.01 ade_pro N3 C4 C5 ade_pro 127.15 127.15 0.00 ade_pro C4 C5 C6 ade_pro 118.32 118.31 -0.01 ade_pro C5 C6 N1 ade_pro 113.89 113.88 -0.01 ade_pro C4 C5 N7 ade_pro 110.96 110.96 0.00 ade_pro C5 N7 C8 ade_pro 103.59 103.59 0.00 ade_pro N7 C8 N9 ade_pro 113.61 113.61 0.00 ade_pro C8 N9 C4 ade_pro 105.84 105.83 -0.01 ade_pro N9 C4 C5 ade_pro 106.00 106.00 0.00 ade_pro N3 C4 N9 ade_pro 126.83 126.84 0.01 ade_pro C6 C5 N7 ade_pro 130.70 130.71 0.01 ade_pro N1 C6 N6 ade_pro 120.39 120.39 0.00 ade_pro C5 C6 N6 ade_pro 125.72 125.72 0.00 ade_pro C8 N9 C1* ade_pro 127.59 127.56 -0.03 ade_pro C4 N9 C1* ade_pro 126.58 126.55 -0.03 # 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 ade_pro N1-C2-N3-C4 ade_pro 359.80 359.80 0.00 ade_pro C2-N3-C4-C5 ade_pro 359.86 359.87 0.01 ade_pro N3-C4-C5-C6 ade_pro 0.55 0.53 -0.02 ade_pro C4-C5-C6-N1 ade_pro 359.43 359.43 0.00 ade_pro C5-C6-N1-C2 ade_pro 0.29 0.30 0.01 ade_pro C6-N1-C2-N3 ade_pro 0.12 0.11 -0.01 ade_pro N9-C4-C5-N7 ade_pro 0.25 0.25 0.00 ade_pro C4-C5-N7-C8 ade_pro 359.81 359.81 0.00 ade_pro C5-N7-C8-N9 ade_pro 0.06 0.06 0.00 ade_pro N7-C8-N9-C4 ade_pro 0.09 0.09 0.00 ade_pro C8-N9-C4-C5 ade_pro 359.80 359.80 0.00 ade_pro C2-N1-C6-N6 ade_pro 180.46 180.46 0.00 ade_pro N7-C8-N9-C1* ade_pro 180.25 180.24 -0.01 # 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 ade_pro N1-C2-N3-C4 359.80 0.80 2.61 0.01 ade_pro C2-N3-C4-C5 359.87 1.33 2.67 0.01 ade_pro N3-C4-C5-C6 0.53 1.74 2.86 0.01 ade_pro C4-C5-C6-N1 359.43 1.76 2.61 0.01 ade_pro C5-C6-N1-C2 0.30 2.25 2.67 0.01 ade_pro C6-N1-C2-N3 0.11 2.01 2.86 0.01 ade_pro N9-C4-C5-N7 0.25 0.78 2.24 0.00 ade_pro C4-C5-N7-C8 359.81 0.58 2.18 0.01 ade_pro C5-N7-C8-N9 0.06 0.74 2.19 0.01 ade_pro N7-C8-N9-C4 0.09 0.99 2.27 0.01 ade_pro C8-N9-C4-C5 359.80 0.93 2.11 0.01 ade_pro C2-N1-C6-N6 180.46 2.17 3.58 0.01 ade_pro N7-C8-N9-C1* 180.24 2.10 3.65 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 ade_pro 't1 *coordinates .gt. 0' 1 . . (t2) csd ade_pro 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd ade_pro 't3 *sigf 1-2' 3 . . (t4) csd ade_pro 't4 *maxatomicno .le. 30' 4 . . . csd ade_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 adoshc ade_pro 1 3.70 0.001-0.005A 'ADENOSINE HYDROCHLORIDE' 'K.SHIKATA,T.UEKI,T.MITSUI 1973, ACTA CRYSTALLOGR.,SECT.B, 29, 31' adposd ade_pro 1 4.30 0.006-0.010A ;ADENOSINE-3'-PHOSPHATE DIHYDRATE ; 'M.SUNDARALINGAM 1966, ACTA CRYSTALLOGR., 21, 495' arfuad01 ade_pro 1 4.50 0.006-0.010A 'ARABINOFURANOSYL-ADENINE HYDROCHLORIDE' 'T.HATA,S.SATO,M.KANEKO,B.SHIMIZU,C.TAMURA 1974, BULL.CHEM.SOC.JPN., 47, 2758' cugnex ade_pro 1 5.30 0.006-0.010A ;N-(1'-(9-ADENYL)-BETA-D-RIBOFURANURONOSYL)-L-PHENYLALANINE HEMIHYDRATE ETHANOL SOLVATE ; ;F.TAKUSAGAWA,H.M.BERMAN,M.DABROW,R.K.ROBINS 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 400 ; cugnex ade_pro 2 5.30 0.006-0.010A ;N-(1'-(9-ADENYL)-BETA-D-RIBOFURANURONOSYL)-L-PHENYLALANINE HEMIHYDRATE ETHANOL SOLVATE ; ;F.TAKUSAGAWA,H.M.BERMAN,M.DABROW,R.K.ROBINS 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 400 ; kitrek ade_pro 1 3.20 0.001-0.005A ;9-(2'-PHOSPHONOMETHOXYETHYL)ADENINE (IN VIVO ANTIRETROVIRUS ACTIVITY) ; 'C.H.SCHWALBE,W.THOMSON,S.FREEMAN 1991, J.CHEM.SOC.,PERKIN TRANS.1,, 1348' madend ade_pro 1 5.40 0.001-0.005A '1,9-DIMETHYL-ADENINIUM CHLORIDE' ;C.C.CHIANG,L.A.EPPS,L.G.MARZILLI,T.J.KISTENMACHER 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 2237 ; madend ade_pro 2 5.40 0.001-0.005A '1,9-DIMETHYL-ADENINIUM CHLORIDE' ;C.C.CHIANG,L.A.EPPS,L.G.MARZILLI,T.J.KISTENMACHER 1979, ACTA CRYSTALLOGR.,SECT.B, 35, 2237 ; slcada10 ade_pro 1 4.90 0.006-0.010A '9-METHYLADENINE SALICYLATE' 'R.W.GELLERT,I.-N.HSU 1983, J.CRYSTALLOGR.SPECTROSC.RES., 13, 99' tahjiv ade_pro 1 2.90 0.001-0.005A ;2'-O-SUCCINYLADENOSINE 3',5'-(CYCLIC)PHOSPHATE MONOHYDRATE ; 'N.PADMAJA,S.R.RAMAKUMAR,M.A.VISWAMITRA 1991, BULL.CHEM.SOC.JPN., 64, 1359' zokrew ade_pro 1 4.40 0.001-0.005A '9-METHYLADENINIUM NITRATE' 'G.BANDOLI,A.DOLMELLA,S.GATTO 1995, J.CHEM.CRYST., 25, 143' # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 11 _ndb_dbsearch.id ade_pro _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:22:33 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 adoshc 1 N1 2.09874 1.09473 -1.82692 1 1 adoshc 1 C2 2.03664 1.73918 -3.02312 1 1 adoshc 1 N3 2.95427 2.54600 -3.49129 0 1 adoshc 1 C4 3.97621 2.69833 -2.61717 0 1 adoshc 1 C5 4.10523 2.12083 -1.36440 0 1 adoshc 1 C6 3.11344 1.23032 -0.94368 0 1 adoshc 1 N7 5.28392 2.49411 -0.76263 0 1 adoshc 1 C8 5.84041 3.29089 -1.63697 1 1 adoshc 1 N9 5.09883 3.44823 -2.79220 0 1 adoshc 1 N6 3.11223 0.54234 0.18850 2 1 adoshc 1 C1* 5.43947 4.24836 -3.96552 1 2 adposd 1 N1 8.93968 -6.44652 2.20621 1 2 adposd 1 C2 8.26870 -5.91409 1.16420 1 2 adposd 1 N3 7.55413 -4.82087 1.19071 0 2 adposd 1 C4 7.55850 -4.25216 2.41868 0 2 adposd 1 C5 8.21269 -4.70600 3.54700 0 2 adposd 1 C6 8.96828 -5.88199 3.44597 0 2 adposd 1 N7 8.01962 -3.85210 4.61346 0 2 adposd 1 C8 7.26244 -2.90566 4.11059 1 2 adposd 1 N9 6.94274 -3.10585 2.79551 0 2 adposd 1 N6 9.67670 -6.43561 4.41004 2 2 adposd 1 C1* 6.18278 -2.21174 1.89779 1 3 arfuad01 1 N1 3.87468 6.36715 -5.77701 1 3 arfuad01 1 C2 3.63706 6.15398 -4.45938 1 3 arfuad01 1 N3 2.66373 5.45222 -3.95859 0 3 arfuad01 1 C4 1.87388 4.92785 -4.94018 0 3 arfuad01 1 C5 2.04111 5.06322 -6.29795 0 3 arfuad01 1 C6 3.11551 5.82722 -6.75837 0 3 arfuad01 1 N7 1.05334 4.39570 -6.98545 0 3 arfuad01 1 C8 0.30680 3.87755 -6.04272 1 3 arfuad01 1 N9 0.76158 4.17630 -4.77047 0 3 arfuad01 1 N6 3.41088 6.05128 -8.02123 2 3 arfuad01 1 C1* 0.22198 3.70950 -3.47548 1 4 cugnex 1 N1 0.25181 5.38384 12.62333 1 4 cugnex 1 C2 0.62185 4.32198 13.38374 1 4 cugnex 1 N3 1.63810 4.27892 14.18041 0 4 cugnex 1 C4 2.33937 5.44686 14.19224 0 4 cugnex 1 C5 2.03341 6.58958 13.48110 0 4 cugnex 1 C6 0.91427 6.56858 12.63189 0 4 cugnex 1 N7 2.97566 7.57791 13.70640 0 4 cugnex 1 C8 3.80960 7.02021 14.53538 1 4 cugnex 1 N9 3.48650 5.71993 14.86481 0 4 cugnex 1 N6 0.48917 7.55586 11.87814 2 4 cugnex 1 C1* 4.27351 4.87444 15.74101 1 5 cugnex 2 N1 -0.15614 3.03747 20.46729 1 5 cugnex 2 C2 -0.60109 4.16234 19.85745 1 5 cugnex 2 N3 0.07581 5.26620 19.70098 0 5 cugnex 2 C4 1.32131 5.16853 20.22268 0 5 cugnex 2 C5 1.85922 4.08882 20.88705 0 5 cugnex 2 C6 1.06770 2.94819 21.05332 0 5 cugnex 2 N7 3.15707 4.34929 21.26717 0 5 cugnex 2 C8 3.38090 5.55084 20.81342 1 5 cugnex 2 N9 2.29876 6.12535 20.18327 0 5 cugnex 2 N6 1.40435 1.86113 21.70275 2 5 cugnex 2 C1* 2.20038 7.42772 19.53909 1 6 kitrek 1 N1 -2.67181 2.95343 2.95590 1 6 kitrek 1 C2 -2.32362 2.89891 4.26532 1 6 kitrek 1 N3 -1.10788 2.92912 4.74010 0 6 kitrek 1 C4 -0.19109 3.02489 3.74851 0 6 kitrek 1 C5 -0.42791 3.09635 2.39066 0 6 kitrek 1 C6 -1.76675 3.05657 1.94325 0 6 kitrek 1 N7 0.75500 3.18917 1.69129 0 6 kitrek 1 C8 1.67882 3.16634 2.63075 1 6 kitrek 1 N9 1.16533 3.07425 3.89487 0 6 kitrek 1 N6 -2.14542 3.09635 0.69660 2 6 kitrek 1 C1* 1.84061 3.01531 5.20661 2 7 madend 1 N1 6.50259 1.53642 2.29766 0 7 madend 1 C2 6.91965 2.83277 2.13291 1 7 madend 1 N3 8.00399 3.23471 1.56003 0 7 madend 1 C4 8.75296 2.19351 1.11042 0 7 madend 1 C5 8.43843 0.86561 1.20018 0 7 madend 1 C6 7.24113 0.48150 1.81631 0 7 madend 1 N7 9.43067 0.08917 0.63626 0 7 madend 1 C8 10.31865 0.97398 0.22315 1 7 madend 1 N9 9.93983 2.27307 0.47400 0 7 madend 1 N6 6.81538 -0.75586 1.93997 2 7 madend 1 C1* 10.71833 3.48574 0.18398 3 8 madend 2 N1 6.50954 4.85480 6.13476 0 8 madend 2 C2 6.86578 6.15527 5.86644 1 8 madend 2 N3 7.94143 6.54760 5.25475 0 8 madend 2 C4 8.72168 5.51464 4.86371 0 8 madend 2 C5 8.45754 4.17850 5.05891 0 8 madend 2 C6 7.28110 3.79851 5.70034 0 8 madend 2 N7 9.47933 3.40618 4.53923 0 8 madend 2 C8 10.31518 4.28825 4.05524 1 8 madend 2 N9 9.91028 5.58186 4.21794 0 8 madend 2 N6 6.90748 2.55841 5.90786 2 8 madend 2 C1* 10.61754 6.79727 3.79947 3 9 slcada10 1 N1 25.34549 1.83340 0.67355 1 9 slcada10 1 C2 26.34478 2.28268 1.47638 1 9 slcada10 1 N3 27.35951 3.01507 1.11052 0 9 slcada10 1 C4 27.32990 3.26512 -0.22107 0 9 slcada10 1 C5 26.40349 2.82794 -1.13508 0 9 slcada10 1 C6 25.32018 2.09071 -0.66967 0 9 slcada10 1 N7 26.74966 3.22721 -2.41624 0 9 slcada10 1 C8 27.85372 3.90556 -2.23137 1 9 slcada10 1 N9 28.24696 3.97493 -0.92952 0 9 slcada10 1 N6 24.29533 1.65676 -1.39364 2 9 slcada10 1 C1* 29.42162 4.66215 -0.38008 3 10 tahjiv 1 N1 0.06422 -3.73655 13.78608 1 10 tahjiv 1 C2 0.15772 -2.41124 14.03543 1 10 tahjiv 1 N3 1.04098 -1.59957 13.52437 0 10 tahjiv 1 C4 1.88706 -2.24796 12.69803 0 10 tahjiv 1 C5 1.93212 -3.60180 12.40954 0 10 tahjiv 1 C6 0.93789 -4.40872 13.00508 0 10 tahjiv 1 N7 2.94888 -3.89191 11.53786 0 10 tahjiv 1 C8 3.49133 -2.72355 11.28852 1 10 tahjiv 1 N9 2.88579 -1.68834 11.94588 0 10 tahjiv 1 N6 0.80045 -5.71342 12.82786 2 10 tahjiv 1 C1* 3.29024 -0.29328 11.87375 1 11 zokrew 1 N1 6.39985 -1.31362 -1.36095 1 11 zokrew 1 C2 6.75532 -0.62683 -0.26036 1 11 zokrew 1 N3 6.33311 0.56324 0.06109 0 11 zokrew 1 C4 5.46470 1.04653 -0.85632 0 11 zokrew 1 C5 5.02824 0.43969 -1.99221 0 11 zokrew 1 C6 5.53669 -0.84304 -2.29875 0 11 zokrew 1 N7 4.13133 1.23004 -2.67306 0 11 zokrew 1 C8 4.05259 2.30201 -1.91938 1 11 zokrew 1 N9 4.83401 2.25477 -0.81088 0 11 zokrew 1 N6 5.24122 -1.53891 -3.35807 2 11 zokrew 1 C1* 5.01399 3.27951 0.20286 3 # loop_ _ndb_cluster.id _ndb_cluster.bond_atom_1 _ndb_cluster.bond_atom_2 _ndb_cluster.bond_order 1 N1 C2 arom 1 C2 N3 arom 1 N3 C4 arom 1 C4 C5 arom 1 C5 C6 arom 1 C6 N1 arom 1 C5 N7 sing 1 N7 C8 doub 1 C8 N9 sing 1 N9 C4 sing 1 C6 N6 sing 1 N9 C1* sing 2 N1 C2 sing 2 C2 N3 doub 2 N3 C4 sing 2 C4 C5 doub 2 C5 C6 sing 2 C6 N1 doub 2 C5 N7 sing 2 N7 C8 doub 2 C8 N9 sing 2 N9 C4 sing 2 C6 N6 sing 2 N9 C1* sing # loop_ _ndb_cluster_dbitem.cluster _ndb_cluster_dbitem.dbitem_id _ndb_cluster_dbitem.molecule_id 1 adoshc 1 1 adposd 1 1 arfuad01 1 1 cugnex 1 1 cugnex 2 1 kitrek 1 1 madend 1 1 madend 2 1 slcada10 1 1 tahjiv 1 2 zokrew 1 #