# Minimized with a chisquare of 0.002804. ################################################################################ # # File: gua # Date: 08-Dec-97 13:24:34 # # 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_gua # _chem_comp.id gua _chem_comp.name guanine _chem_comp.type base _chem_comp.parent gua _chem_comp.formula 'H3 C6 N5 O1 ' _chem_comp.formula_weight 161.13 _chem_comp.number_atoms_all 15 _chem_comp.number_atoms_nh 12 _chem_comp.ndb_formal_charge 0 _chem_comp.model_details 'Model constructed for guanine 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 gua N1 N base 0 6.3172 6.5940 2.8379 gua C2 C base 0 5.3769 6.5799 1.8393 gua N3 N base 0 4.4507 5.6440 1.7099 gua C4 C base 0 4.5335 4.7147 2.6874 gua C5 C base 0 5.4308 4.6422 3.7326 gua C6 C base 0 6.4249 5.6446 3.8494 gua N7 N base 0 5.1263 3.5786 4.5687 gua C8 C base 0 4.0708 3.0320 4.0271 gua N9 N base 0 3.6614 3.6693 2.8814 gua N2 N base 0 5.4369 7.5895 0.9600 gua O6 O base 0 7.3136 5.7494 4.7046 gua C1* C base 0 2.5194 3.3242 2.0380 gua H8 H base 0 . . . gua HA2 H base 0 . . . gua HB2 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 gua N1 C2 sing 1.3717 0.0089 gua C2 N3 doub 1.3232 0.0096 gua N3 C4 sing 1.3512 0.0084 gua C4 C5 doub 1.3792 0.0073 gua C5 C6 sing 1.4166 0.0092 gua C6 N1 sing 1.3916 0.0081 gua C5 N7 sing 1.3867 0.0067 gua N7 C8 doub 1.3063 0.0077 gua C8 N9 sing 1.3736 0.0082 gua N9 C4 sing 1.3751 0.0083 gua C2 N2 sing 1.3403 0.0096 gua C6 O6 doub 1.2379 0.0090 gua N9 C1* sing 1.4611 0.0118 gua C8 H8 sing . . gua N2 HA2 sing . . gua N2 HB2 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 gua N1 C2 '1,2,5 ' gua 1.3717 1.3717 0.0000 gua C2 N3 '1,2,5 ' gua 1.3231 1.3232 0.0001 gua N3 C4 '1,2,5 ' gua 1.3513 1.3512 -0.0001 gua C4 C5 '1,2,5 ' gua 1.3795 1.3792 -0.0003 gua C5 C6 '1,2,5 ' gua 1.4166 1.4166 0.0000 gua C6 N1 '1,2,5 ' gua 1.3914 1.3916 0.0002 gua C5 N7 '1,2,5 ' gua 1.3867 1.3867 0.0000 gua N7 C8 '1,2,5 ' gua 1.3063 1.3063 0.0000 gua C8 N9 '1,2,5 ' gua 1.3734 1.3736 0.0002 gua N9 C4 '1,2,5 ' gua 1.3752 1.3751 -0.0001 gua C2 N2 1 gua 1.3402 1.3403 0.0001 gua C6 O6 2 gua 1.2378 1.2379 0.0001 gua N9 C1* 1 gua 1.4610 1.4611 0.0001 gua C8 H8 1 gua . . . gua N2 HA2 1 gua . . . gua N2 HB2 1 gua . . . # 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 gua C6 N1 C2 125.09 0.66 2.45 0.01 gua N1 C2 N3 123.93 0.56 2.38 0.01 gua C2 N3 C4 111.87 0.61 2.22 0.01 gua N3 C4 C5 128.61 0.66 2.46 0.01 gua C4 C5 C6 118.80 0.68 2.41 0.01 gua C5 C6 N1 111.60 0.61 2.32 0.01 gua C4 C5 N7 110.76 0.51 2.28 0.01 gua C5 N7 C8 104.36 0.59 2.13 0.01 gua N7 C8 N9 113.12 0.67 2.24 0.01 gua C8 N9 C4 106.33 0.49 2.20 0.01 gua N9 C4 C5 105.41 0.42 2.19 0.01 gua N3 C4 N9 125.96 0.79 2.43 0.01 gua C6 C5 N7 130.42 0.66 2.54 0.01 gua N1 C2 N2 116.07 0.91 2.30 0.01 gua C6 C2 N2 143.71 0.76 3.62 0.01 gua N1 C6 O6 120.01 0.73 2.28 0.01 gua C5 C6 O6 128.36 0.66 2.39 0.01 gua C8 N9 C1* 127.16 1.35 2.54 0.02 gua C4 N9 C1* 126.36 1.36 2.53 0.02 # 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 gua N1-C2-N3-C4 N1 C2 N3 C4 gua C2-N3-C4-C5 C2 N3 C4 C5 gua N3-C4-C5-C6 N3 C4 C5 C6 gua C4-C5-C6-N1 C4 C5 C6 N1 gua C5-C6-N1-C2 C5 C6 N1 C2 gua C6-N1-C2-N3 C6 N1 C2 N3 gua N9-C4-C5-N7 N9 C4 C5 N7 gua C4-C5-N7-C8 C4 C5 N7 C8 gua C5-N7-C8-N9 C5 N7 C8 N9 gua N7-C8-N9-C4 N7 C8 N9 C4 gua C8-N9-C4-C5 C8 N9 C4 C5 gua C6-N1-C2-N2 C6 N1 C2 N2 gua C2-N1-C6-O6 C2 N1 C6 O6 gua 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 gua C6 N1 C2 gua 125.12 125.09 -0.03 gua N1 C2 N3 gua 123.95 123.93 -0.02 gua C2 N3 C4 gua 111.89 111.87 -0.02 gua N3 C4 C5 gua 128.62 128.61 -0.01 gua C4 C5 C6 gua 118.80 118.80 0.00 gua C5 C6 N1 gua 111.63 111.60 -0.03 gua C4 C5 N7 gua 110.75 110.76 0.01 gua C5 N7 C8 gua 104.38 104.36 -0.02 gua N7 C8 N9 gua 113.11 113.12 0.01 gua C8 N9 C4 gua 106.35 106.33 -0.02 gua N9 C4 C5 gua 105.41 105.41 0.00 gua N3 C4 N9 gua 125.87 125.96 0.09 gua C6 C5 N7 gua 130.33 130.42 0.09 gua N1 C2 N2 gua 116.05 116.07 0.02 gua C6 C2 N2 gua 143.71 143.71 0.00 gua N1 C6 O6 gua 120.01 120.01 0.00 gua C5 C6 O6 gua 128.37 128.36 -0.01 gua C8 N9 C1* gua 127.22 127.16 -0.06 gua C4 N9 C1* gua 126.43 126.36 -0.07 # 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 gua N1-C2-N3-C4 gua 0.72 0.69 -0.03 gua C2-N3-C4-C5 gua 359.59 359.60 0.01 gua N3-C4-C5-C6 gua 359.80 359.84 0.04 gua C4-C5-C6-N1 gua 0.47 0.43 -0.04 gua C5-C6-N1-C2 gua 359.81 359.81 0.00 gua C6-N1-C2-N3 gua 359.53 359.56 0.03 gua N9-C4-C5-N7 gua 359.74 359.75 0.01 gua C4-C5-N7-C8 gua 0.08 0.08 0.00 gua C5-N7-C8-N9 gua 0.13 0.13 0.00 gua N7-C8-N9-C4 gua 359.70 359.71 0.01 gua C8-N9-C4-C5 gua 0.32 0.31 -0.01 gua C6-N1-C2-N2 gua 179.77 179.75 -0.02 gua C2-N1-C6-O6 gua 179.93 179.98 0.05 gua N7-C8-N9-C1* gua 180.37 180.40 0.03 # 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 gua N1-C2-N3-C4 0.69 1.98 2.60 0.01 gua C2-N3-C4-C5 359.60 1.63 2.71 0.01 gua N3-C4-C5-C6 359.84 1.97 2.91 0.01 gua C4-C5-C6-N1 0.43 1.95 2.60 0.01 gua C5-C6-N1-C2 359.81 2.66 2.71 0.01 gua C6-N1-C2-N3 359.56 3.03 2.91 0.01 gua N9-C4-C5-N7 359.75 1.10 2.24 0.01 gua C4-C5-N7-C8 0.08 0.93 2.20 0.01 gua C5-N7-C8-N9 0.13 0.75 2.19 0.01 gua N7-C8-N9-C4 359.71 0.86 2.28 0.01 gua C8-N9-C4-C5 0.31 1.00 2.13 0.01 gua C6-N1-C2-N2 179.75 2.47 3.62 0.01 gua C2-N1-C6-O6 179.98 2.41 3.56 0.01 gua N7-C8-N9-C1* 180.40 3.83 3.64 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 gua 't1 *coordinates .gt. 0' 1 . . (t2) csd gua 't2 *rfact 0.0 - 0.06' 2 . . (t3) csd gua 't3 *sigf 1-2' 3 . . (t4) csd gua 't4 *maxatomicno .le. 30' 4 . . . csd gua '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 budway10 gua 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' cehtak10 gua 1 5.30 0.001-0.005A '9-((2-HYDROXYETHOXY)METHYL)GUANINE HYDRATE (ANTIHERPES AGENT) ACYCLOVIR HYDRATE' 'G.I.BIRNBAUM,M.CYGLER,D.SHUGAR 1984, CAN.J.CHEM., 62, 2646' cehtak10 gua 2 5.30 0.001-0.005A '9-((2-HYDROXYETHOXY)METHYL)GUANINE HYDRATE (ANTIHERPES AGENT) ACYCLOVIR HYDRATE' 'G.I.BIRNBAUM,M.CYGLER,D.SHUGAR 1984, CAN.J.CHEM., 62, 2646' cehtak10 gua 3 5.30 0.001-0.005A '9-((2-HYDROXYETHOXY)METHYL)GUANINE HYDRATE (ANTIHERPES AGENT) ACYCLOVIR HYDRATE' 'G.I.BIRNBAUM,M.CYGLER,D.SHUGAR 1984, CAN.J.CHEM., 62, 2646' dahmii gua 1 5.30 0.006-0.010A ;2',3',5'-TRI-O-ACETYLGUANOSINE (MONOCLINIC FORM) ; ;C.C.WILSON,J.N.LOW,P.TOLLIN 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 1123 ; defxuh gua 1 5.10 0.006-0.010A 9-(2-HYDROXYETHYL)-GUANINE ;M.SHIBATA,A.TAKENAKA,Y.SASADA 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 1501 ; defxuh gua 2 5.10 0.006-0.010A 9-(2-HYDROXYETHYL)-GUANINE ;M.SHIBATA,A.TAKENAKA,Y.SASADA 1985, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 41, 1501 ; dinyii10 gua 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 gua 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' eguanc gua 1 4.00 0.001-0.005A 'BIS(9-ETHYLGUANINE) HYDROCHLORIDE' 'G.S.MANDEL,R.E.MARSH 1975, ACTA CRYSTALLOGR.,SECT.B, 31, 2862' gebrio gua 1 5.38 0.001-0.005A ;2',3'-O-ISOPROPYLIDENEGUANOSINE DIMETHYLSULFOXIDE SOLVATE ; ;S.S.MANDE,T.P.SESHADRI,M.A.VISWAMITRA 1988, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 44, 912 ; gipbiq gua 1 5.50 0.001-0.005A ;9-(4-HYDROXYBUTYL)GUANINE MONOHYDRATE (HSV-1 AND HSV-2 THYMIDINE KINASE IN VITRO INHIBITORY ACTIVITY) ; 'G.I.BIRNBAUM,N.G.JOHANSSON,D.SHUGAR 1987, NUCLEOSIDES AND NUCLEOTIDES, 6, 775' guansh10 gua 1 3.60 0.001-0.005A 'GUANOSINE DIHYDRATE' 'U.THEWALT,C.E.BUGG,R.E.MARSH 1970, ACTA CRYSTALLOGR.,SECT.B, 26, 1089' guansh10 gua 2 3.60 0.001-0.005A 'GUANOSINE DIHYDRATE' 'U.THEWALT,C.E.BUGG,R.E.MARSH 1970, ACTA CRYSTALLOGR.,SECT.B, 26, 1089' guopna10 gua 1 5.60 0.006-0.010A ;DISODIUM GUANOSINE-5'-PHOSPHATE HEPTAHYDRATE ; 'C.L.BARNES,S.W.HAWKINSON 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 812' guopna10 gua 2 5.60 0.006-0.010A ;DISODIUM GUANOSINE-5'-PHOSPHATE HEPTAHYDRATE ; 'C.L.BARNES,S.W.HAWKINSON 1982, ACTA CRYSTALLOGR.,SECT.B, 38, 812' guopna11 gua 1 5.70 0.006-0.010A ;DISODIUM GUANOSINE-5'-PHOSPHATE HEPTAHYDRATE ; 'S.K.KATTI,T.P.SESHADRI,M.A.VISWAMITRA 1981, ACTA CRYSTALLOGR.,SECT.B, 37, 1825' guopna11 gua 2 5.70 0.006-0.010A ;DISODIUM GUANOSINE-5'-PHOSPHATE HEPTAHYDRATE ; 'S.K.KATTI,T.P.SESHADRI,M.A.VISWAMITRA 1981, ACTA CRYSTALLOGR.,SECT.B, 37, 1825' jafhih gua 1 3.10 0.001-0.005A ;2'-DEOXY-3',5'-DI-O-ACETYL GUANOSINE ; 'L.H.KOOLE,H.M.BUCK,J.A.KANTERS,A.SCHOUTEN 1988, CAN.J.CHEM., 66, 2634' jafhih gua 2 3.10 0.001-0.005A ;2'-DEOXY-3',5'-DI-O-ACETYL GUANOSINE ; 'L.H.KOOLE,H.M.BUCK,J.A.KANTERS,A.SCHOUTEN 1988, CAN.J.CHEM., 66, 2634' scgmpt10 gua 1 3.40 0.001-0.005A ;SODIUM GUANOSINE-3',5'-CYCLIC MONOPHOSPHATE TETRAHYDRATE ; 'A.K.CHWANG,M.SUNDARALINGAM 1974, ACTA CRYSTALLOGR.,SECT.B, 30, 1233' tamxek gua 1 4.41 0.006-0.010A ;(1R,4S)-2-AMINO-1,9-DIHYDRO-9-(4-HYDROXYMETHYLCYCLOPENT-2-ENYL)PURIN-6-ONE (ANTIHIV DRUG) (-)-CARBOVIR ; ;A.M.EXALL,M.F.JONES,CHI-LEUNG MO,P.L.MYERS,I.L.PATERNOSTER,H.SINGH,R.STORER,G.G.WEINGARTEN,C.WILLIAMSON,A.C.BRODIE,J.COOK,D.E.LAKE,C.A.MEERHOLZ,P.J.TURNBULL,R.M.HIGHCOCK 1991, J.CHEM.SOC.,PERKIN TRANS.1,, 2467 ; tamxek gua 2 4.41 0.006-0.010A ;(1R,4S)-2-AMINO-1,9-DIHYDRO-9-(4-HYDROXYMETHYLCYCLOPENT-2-ENYL)PURIN-6-ONE (ANTIHIV DRUG) (-)-CARBOVIR ; ;A.M.EXALL,M.F.JONES,CHI-LEUNG MO,P.L.MYERS,I.L.PATERNOSTER,H.SINGH,R.STORER,G.G.WEINGARTEN,C.WILLIAMSON,A.C.BRODIE,J.COOK,D.E.LAKE,C.A.MEERHOLZ,P.J.TURNBULL,R.M.HIGHCOCK 1991, J.CHEM.SOC.,PERKIN TRANS.1,, 2467 ; vuwrek gua 1 3.10 0.006-0.010A ;2',3'-DIDEHYDRO-2',3'-DIDEOXYGUANOSINE PYRIDINE SOLVATE ; 'P.VAN ROEY,C.K.CHU 1992, NUCLEOSIDES AND NUCLEOTIDES, 11, 1229' vuwrek gua 2 3.10 0.006-0.010A ;2',3'-DIDEHYDRO-2',3'-DIDEOXYGUANOSINE PYRIDINE SOLVATE ; 'P.VAN ROEY,C.K.CHU 1992, NUCLEOSIDES AND NUCLEOTIDES, 11, 1229' yacgue gua 1 3.00 0.001-0.005A ;9-(4-HYDROXY-3-(HYDROXYMETHYL)BUTYL)GUANINE MONOHYDRATE (ANTIHERPES VIRUS ACTIVITY) BRL 39123,PENCICLOVIR MONOHYDRATE ; ;M.R.HARNDEN,R.L.JARVEST,A.M.Z.SLAWIN,D.J.WILLIAMS 1990, NUCLEOSIDES AND NUCLEOTIDES, 9, 499 ; zuzxat gua 1 3.59 0.001-0.005A 1,5-ANHYDRO-2,3-DIDEOXY-2-(GUANIN-9-YL)-D-ARABINO-HEXITOL ;R.DECLERCQ,P.HERDEWIJN,L.VAN MEERVELT 1996, ACTA CRYSTALLOGR.,SECT.C (CR.STR.COMM.), 52, 1213 ; # _ndb_dbsearch.db csd _ndb_dbsearch.sample_size 27 _ndb_dbsearch.id gua _ndb_dbsearch.dbversion 512 _ndb_dbsearch.time ;Mon Dec 8 13:23:47 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 budway10 1 N1 6.31722 6.59398 2.83791 1 1 budway10 1 C2 5.57138 6.50592 1.68043 0 1 budway10 1 N3 4.76420 5.49182 1.40504 0 1 budway10 1 C4 4.80277 4.53855 2.36672 0 1 budway10 1 C5 5.53282 4.52259 3.53712 0 1 budway10 1 C6 6.36104 5.62403 3.84149 0 1 budway10 1 N7 5.31810 3.32216 4.20042 0 1 budway10 1 C8 4.47762 2.66177 3.44551 1 1 budway10 1 N9 4.12267 3.35356 2.32075 0 1 budway10 1 N2 5.69408 7.51387 0.81989 2 1 budway10 1 O6 7.08583 5.80221 4.83199 0 1 budway10 1 C1* 3.28569 2.83157 1.23394 2 2 cehtak10 1 N1 5.72357 7.81504 1.67658 1 2 cehtak10 1 C2 4.49762 7.47658 1.17244 0 2 cehtak10 1 N3 3.59292 8.37350 0.79650 0 2 cehtak10 1 C4 4.01510 9.63821 0.99204 0 2 cehtak10 1 C5 5.22153 10.07483 1.48610 0 2 cehtak10 1 C6 6.18226 9.10909 1.88283 0 2 cehtak10 1 N7 5.25626 11.45800 1.55403 0 2 cehtak10 1 C8 4.09370 11.83369 1.09693 1 2 cehtak10 1 N9 3.29169 10.77882 0.73002 0 2 cehtak10 1 N2 4.21186 6.17464 1.08949 2 2 cehtak10 1 O6 7.30983 9.30088 2.37540 0 2 cehtak10 1 C1* 1.90448 10.82057 0.27166 2 3 cehtak10 2 N1 5.87165 10.87134 8.92731 1 3 cehtak10 2 C2 4.62363 11.19513 8.45100 0 3 cehtak10 2 N3 3.71691 10.29482 8.09893 0 3 cehtak10 2 C4 4.16799 9.02786 8.24986 0 3 cehtak10 2 C5 5.39597 8.60817 8.70321 0 3 cehtak10 2 C6 6.35975 9.57729 9.08028 0 3 cehtak10 2 N7 5.46951 7.22274 8.68796 0 3 cehtak10 2 C8 4.30745 6.84705 8.24050 1 3 cehtak10 2 N9 3.46868 7.89176 7.95228 0 3 cehtak10 2 N2 4.33001 12.49369 8.35045 2 3 cehtak10 2 O6 7.50761 9.39452 9.50964 0 3 cehtak10 2 C1* 2.08881 7.82632 7.45127 2 4 cehtak10 3 N1 5.45581 10.84539 5.28974 1 4 cehtak10 3 C2 4.23214 11.18159 4.76816 0 4 cehtak10 3 N3 3.35838 10.28580 4.31189 0 4 cehtak10 3 C4 3.79399 9.02898 4.46100 0 4 cehtak10 3 C5 4.98445 8.58786 5.03188 0 4 cehtak10 3 C6 5.91653 9.55360 5.46995 0 4 cehtak10 3 N7 5.04733 7.20469 5.02727 0 4 cehtak10 3 C8 3.93320 6.82448 4.47427 1 4 cehtak10 3 N9 3.13094 7.87484 4.09984 0 4 cehtak10 3 N2 3.95145 12.48692 4.73105 2 4 cehtak10 3 O6 7.03624 9.35729 5.96862 0 4 cehtak10 3 C1* 1.85858 7.78232 3.42437 2 5 dahmii 1 N1 0.41391 -3.18301 0.61124 1 5 dahmii 1 C2 1.26441 -3.49671 1.64248 0 5 dahmii 1 N3 1.84067 -2.62340 2.45301 0 5 dahmii 1 C4 1.50720 -1.34445 2.10070 0 5 dahmii 1 C5 0.70278 -0.91468 1.08300 0 5 dahmii 1 C6 0.05997 -1.87303 0.24702 0 5 dahmii 1 N7 0.65744 0.48607 1.04222 0 5 dahmii 1 C8 1.43553 0.86872 2.01597 1 5 dahmii 1 N9 1.97669 -0.18500 2.70974 0 5 dahmii 1 N2 1.49111 -4.83082 1.84046 2 5 dahmii 1 O6 -0.68669 -1.68113 -0.72844 0 5 dahmii 1 C1* 2.94712 -0.16432 3.80940 1 6 defxuh 1 N1 3.04651 3.39518 0.74860 1 6 defxuh 1 C2 4.04649 2.64208 1.31217 0 6 defxuh 1 N3 3.86838 1.76749 2.32729 0 6 defxuh 1 C4 2.56340 1.67583 2.62533 0 6 defxuh 1 C5 1.48426 2.38295 2.14540 0 6 defxuh 1 C6 1.70195 3.34415 1.13354 0 6 defxuh 1 N7 0.29452 1.97065 2.74161 0 6 defxuh 1 C8 0.69498 1.03299 3.59358 1 6 defxuh 1 N9 2.04187 0.82459 3.58236 0 6 defxuh 1 N2 5.27813 2.84008 0.82823 2 6 defxuh 1 O6 0.87076 4.09932 0.60669 0 6 defxuh 1 C1* 2.81136 -0.16417 4.39625 2 7 defxuh 2 N1 6.73212 6.02967 -2.86973 1 7 defxuh 2 C2 6.26763 6.96826 -3.77850 0 7 defxuh 2 N3 4.99525 7.27534 -3.93544 0 7 defxuh 2 C4 4.18153 6.58696 -3.06863 0 7 defxuh 2 C5 4.54823 5.68042 -2.09011 0 7 defxuh 2 C6 5.91025 5.34050 -1.95759 0 7 defxuh 2 N7 3.44464 5.21222 -1.40337 0 7 defxuh 2 C8 2.44931 5.81579 -1.96753 1 7 defxuh 2 N9 2.80553 6.66312 -3.00139 0 7 defxuh 2 N2 7.22920 7.52450 -4.51802 2 7 defxuh 2 O6 6.42828 4.52682 -1.15599 0 7 defxuh 2 C1* 1.89403 7.46329 -3.80383 2 8 dinyii10 1 N1 3.55802 12.03287 26.32016 1 8 dinyii10 1 C2 4.16130 13.06067 26.96266 0 8 dinyii10 1 N3 3.88573 13.40738 28.18965 0 8 dinyii10 1 C4 2.90366 12.62562 28.72061 0 8 dinyii10 1 C5 2.24930 11.54748 28.15396 0 8 dinyii10 1 C6 2.54083 11.22650 26.82434 0 8 dinyii10 1 N7 1.34490 11.00506 29.06417 0 8 dinyii10 1 C8 1.50024 11.70406 30.13500 1 8 dinyii10 1 N9 2.43124 12.71956 30.00561 0 8 dinyii10 1 N2 5.09550 13.72501 26.26662 2 8 dinyii10 1 O6 2.09502 10.29487 26.14615 0 8 dinyii10 1 C1* 2.95579 13.62323 31.00951 1 9 dinyii10 2 N1 7.56078 16.62725 29.53266 1 9 dinyii10 2 C2 6.59254 15.92266 28.89016 0 9 dinyii10 2 N3 6.32335 16.06917 27.60962 0 9 dinyii10 2 C4 7.13093 16.97843 27.02513 0 9 dinyii10 2 C5 8.12151 17.74565 27.57393 0 9 dinyii10 2 C6 8.36517 17.59243 28.96601 0 9 dinyii10 2 N7 8.72374 18.54083 26.61464 0 9 dinyii10 2 C8 8.09491 18.26012 25.49473 1 9 dinyii10 2 N9 7.08305 17.32066 25.70443 0 9 dinyii10 2 N2 5.92861 15.03130 29.61743 2 9 dinyii10 2 O6 9.22488 18.17959 29.63974 0 9 dinyii10 2 C1* 6.26270 16.67311 24.68268 1 10 eguanc 1 N1 1.79489 7.55602 2.46594 1 10 eguanc 1 C2 2.44314 6.49050 3.03923 0 10 eguanc 1 N3 2.02975 5.23822 2.93424 0 10 eguanc 1 C4 0.89691 5.12904 2.20323 0 10 eguanc 1 C5 0.17747 6.13953 1.61073 0 10 eguanc 1 C6 0.63655 7.48625 1.68732 0 10 eguanc 1 N7 -0.92348 5.60661 0.97775 0 10 eguanc 1 C8 -0.86185 4.31360 1.17547 1 10 eguanc 1 N9 0.23060 3.96592 1.90887 0 10 eguanc 1 N2 3.53027 6.77871 3.75422 2 10 eguanc 1 O6 0.14028 8.48010 1.18762 0 10 eguanc 1 C1* 0.68331 2.62102 2.31877 2 11 gebrio 1 N1 0.65676 2.92933 6.21135 1 11 gebrio 1 C2 0.36117 2.39000 4.96739 0 11 gebrio 1 N3 1.26946 2.01325 4.09451 0 11 gebrio 1 C4 2.51634 2.20493 4.54571 0 11 gebrio 1 C5 2.92158 2.70593 5.76858 0 11 gebrio 1 C6 1.95202 3.10911 6.70612 0 11 gebrio 1 N7 4.30175 2.70990 5.86838 0 11 gebrio 1 C8 4.71666 2.23401 4.72282 1 11 gebrio 1 N9 3.68046 1.92601 3.86681 0 11 gebrio 1 N2 -0.94484 2.26045 4.68346 2 11 gebrio 1 O6 2.11433 3.58896 7.82638 0 11 gebrio 1 C1* 3.73635 1.25448 2.58630 1 12 gipbiq 1 N1 1.68769 10.60577 17.09870 1 12 gipbiq 1 C2 2.50587 10.92470 16.05017 0 12 gipbiq 1 N3 3.09744 10.01645 15.27657 0 12 gipbiq 1 C4 2.79817 8.75235 15.64991 0 12 gipbiq 1 C5 1.97695 8.34015 16.67905 0 12 gipbiq 1 C6 1.36538 9.31811 17.49599 0 12 gipbiq 1 N7 1.93302 6.95758 16.74729 0 12 gipbiq 1 C8 2.72162 6.55829 15.78506 1 12 gipbiq 1 N9 3.27838 7.60206 15.08315 0 12 gipbiq 1 N2 2.69944 12.22647 15.81468 2 12 gipbiq 1 O6 0.62418 9.13926 18.47781 0 12 gipbiq 1 C1* 4.13919 7.50433 13.90150 2 13 guansh10 1 N1 7.94181 5.08388 -4.35933 1 13 guansh10 1 C2 6.62916 4.76873 -4.12627 0 13 guansh10 1 N3 5.66505 5.65898 -3.95722 0 13 guansh10 1 C4 6.12976 6.92535 -4.07721 0 13 guansh10 1 C5 7.41814 7.34288 -4.30945 0 13 guansh10 1 C6 8.44121 6.37441 -4.48629 0 13 guansh10 1 N7 7.48403 8.72887 -4.37484 0 13 guansh10 1 C8 6.25635 9.11879 -4.19791 1 13 guansh10 1 N9 5.37026 8.07440 -4.01610 0 13 guansh10 1 N2 6.34131 3.46210 -4.08428 2 13 guansh10 1 O6 9.63422 6.57339 -4.73214 0 13 guansh10 1 C1* 3.93449 8.14227 -3.79333 1 14 guansh10 2 N1 7.98690 -3.57712 -1.08008 1 14 guansh10 2 C2 6.67598 -3.24931 -0.87456 0 14 guansh10 2 N3 5.70666 -4.13842 -0.67748 0 14 guansh10 2 C4 6.17138 -5.41744 -0.72622 0 14 guansh10 2 C5 7.46669 -5.83957 -0.95080 0 14 guansh10 2 C6 8.48630 -4.87340 -1.14978 0 14 guansh10 2 N7 7.53952 -7.22211 -0.95327 0 14 guansh10 2 C8 6.30663 -7.60742 -0.73365 1 14 guansh10 2 N9 5.43789 -6.56649 -0.57697 0 14 guansh10 2 N2 6.38293 -1.93579 -0.89641 2 14 guansh10 2 O6 9.68797 -5.06893 -1.36957 0 14 guansh10 2 C1* 4.00385 -6.66886 -0.36843 1 15 guopna10 1 N1 9.15619 -1.33927 2.87945 1 15 guopna10 1 C2 8.19648 -0.61090 2.24068 0 15 guopna10 1 N3 8.35680 0.63653 1.84856 0 15 guopna10 1 C4 9.58594 1.10218 2.12684 0 15 guopna10 1 C5 10.62581 0.44002 2.74032 0 15 guopna10 1 C6 10.44100 -0.90353 3.15051 0 15 guopna10 1 N7 11.75698 1.25170 2.81982 0 15 guopna10 1 C8 11.38066 2.36882 2.25604 1 15 guopna10 1 N9 10.08250 2.35174 1.84404 0 15 guopna10 1 N2 7.03415 -1.26024 2.04101 2 15 guopna10 1 O6 11.23593 -1.67462 3.70706 0 15 guopna10 1 C1* 9.39445 3.46032 1.16913 1 16 guopna10 2 N1 13.19097 14.33470 -1.61817 1 16 guopna10 2 C2 14.05493 13.56360 -2.35181 0 16 guopna10 2 N3 13.81222 12.32045 -2.72315 0 16 guopna10 2 C4 12.56527 11.93383 -2.36536 0 16 guopna10 2 C5 11.58552 12.65580 -1.70490 0 16 guopna10 2 C6 11.88835 13.97585 -1.27032 0 16 guopna10 2 N7 10.42764 11.91247 -1.58654 0 16 guopna10 2 C8 10.72156 10.76758 -2.13768 1 16 guopna10 2 N9 12.00637 10.70777 -2.62918 0 16 guopna10 2 N2 15.24621 14.11683 -2.66081 2 16 guopna10 2 O6 11.17358 14.77899 -0.68033 0 16 guopna10 2 C1* 12.63207 9.60346 -3.30500 1 17 guopna11 1 N1 24.23560 12.02557 7.41551 1 17 guopna11 1 C2 25.19274 11.27170 6.75650 0 17 guopna11 1 N3 25.04360 10.03732 6.37320 0 17 guopna11 1 C4 23.80155 9.57603 6.63898 0 17 guopna11 1 C5 22.76428 10.24020 7.25641 0 17 guopna11 1 C6 22.95793 11.57068 7.65779 0 17 guopna11 1 N7 21.64020 9.42868 7.34229 0 17 guopna11 1 C8 22.00970 8.30535 6.77819 1 17 guopna11 1 N9 23.31185 8.32244 6.34879 0 17 guopna11 1 N2 26.35243 11.94014 6.55491 2 17 guopna11 1 O6 22.15438 12.35658 8.22369 0 17 guopna11 1 C1* 24.00188 7.22687 5.68978 1 18 guopna11 2 N1 9.06387 14.33842 6.13726 1 18 guopna11 2 C2 8.19799 13.55466 6.88125 0 18 guopna11 2 N3 8.45619 12.31814 7.23562 0 18 guopna11 2 C4 9.69380 11.92519 6.89752 0 18 guopna11 2 C5 10.68432 12.64702 6.22314 0 18 guopna11 2 C6 10.37047 13.97964 5.79916 0 18 guopna11 2 N7 11.83511 11.90811 6.10291 0 18 guopna11 2 C8 11.54797 10.74634 6.64169 1 18 guopna11 2 N9 10.25472 10.71004 7.14251 0 18 guopna11 2 N2 7.01381 14.11418 7.18771 2 18 guopna11 2 O6 11.08943 14.78690 5.20343 0 18 guopna11 2 C1* 9.62034 9.59952 7.83316 1 19 jafhih 1 N1 -3.81316 5.89289 3.42292 1 19 jafhih 1 C2 -3.46529 4.66228 3.90792 0 19 jafhih 1 N3 -2.46120 3.94604 3.43534 0 19 jafhih 1 C4 -1.82001 4.57596 2.43257 0 19 jafhih 1 C5 -2.07301 5.81629 1.88336 0 19 jafhih 1 C6 -3.15932 6.57937 2.39976 0 19 jafhih 1 N7 -1.15431 6.10721 0.88506 0 19 jafhih 1 C8 -0.38503 5.06011 0.83683 1 19 jafhih 1 N9 -0.73528 4.09138 1.74410 0 19 jafhih 1 N2 -4.19661 4.18587 4.91511 2 19 jafhih 1 O6 -3.54751 7.69213 2.05792 0 19 jafhih 1 C1* -0.09250 2.79715 1.95780 1 20 jafhih 2 N1 -0.48465 8.35437 -0.77287 1 20 jafhih 2 C2 -1.29978 9.45270 -0.75620 0 20 jafhih 2 N3 -1.10371 10.52846 -1.50876 0 20 jafhih 2 C4 -0.00870 10.40294 -2.28683 0 20 jafhih 2 C5 0.88945 9.36012 -2.35530 0 20 jafhih 2 C6 0.67045 8.21244 -1.55187 0 20 jafhih 2 N7 1.88721 9.63757 -3.28232 0 20 jafhih 2 C8 1.59152 10.81894 -3.73589 1 20 jafhih 2 N9 0.45144 11.33964 -3.18333 0 20 jafhih 2 N2 -2.34498 9.40693 0.07643 2 20 jafhih 2 O6 1.33378 7.17841 -1.48392 0 20 jafhih 2 C1* -0.09725 12.67771 -3.37035 1 21 scgmpt10 1 N1 10.44811 -1.69094 -2.97193 1 21 scgmpt10 1 C2 9.58210 -1.58239 -4.03034 0 21 scgmpt10 1 N3 8.27188 -1.49304 -3.88804 0 21 scgmpt10 1 C4 7.90420 -1.47606 -2.59075 0 21 scgmpt10 1 C5 8.68063 -1.57131 -1.46500 0 21 scgmpt10 1 C6 10.08976 -1.75075 -1.63145 0 21 scgmpt10 1 N7 7.90794 -1.47163 -0.30876 0 21 scgmpt10 1 C8 6.68918 -1.32543 -0.75982 1 21 scgmpt10 1 N9 6.61079 -1.33207 -2.13715 0 21 scgmpt10 1 N2 10.11962 -1.58091 -5.24885 2 21 scgmpt10 1 O6 10.95017 -1.94938 -0.76363 0 21 scgmpt10 1 C1* 5.36963 -1.35939 -2.89189 1 22 tamxek 1 N1 3.42272 5.02800 5.09007 1 22 tamxek 1 C2 4.24096 4.94755 4.00391 0 22 tamxek 1 N3 4.39026 3.86653 3.25023 0 22 tamxek 1 C4 3.59984 2.84987 3.67000 0 22 tamxek 1 C5 2.71915 2.82473 4.73020 0 22 tamxek 1 C6 2.60742 4.00128 5.54484 0 22 tamxek 1 N7 2.08535 1.60192 4.83541 0 22 tamxek 1 C8 2.60937 0.90303 3.84977 1 22 tamxek 1 N9 3.52323 1.60795 3.11798 0 22 tamxek 1 N2 4.90062 6.08589 3.66033 2 22 tamxek 1 O6 1.88677 4.17223 6.54316 0 22 tamxek 1 C1* 4.22241 1.17454 1.91092 1 23 tamxek 2 N1 5.01284 10.47634 6.18585 1 23 tamxek 2 C2 4.40929 11.17926 7.22013 0 23 tamxek 2 N3 3.47786 10.68048 8.00763 0 23 tamxek 2 C4 3.20267 9.40337 7.68591 0 23 tamxek 2 C5 3.74377 8.60894 6.68715 0 23 tamxek 2 C6 4.70887 9.18414 5.82851 0 23 tamxek 2 N7 3.19682 7.32881 6.70771 0 23 tamxek 2 C8 2.37029 7.36501 7.72594 1 23 tamxek 2 N9 2.31662 8.56771 8.37067 0 23 tamxek 2 N2 4.86353 12.43525 7.41704 2 23 tamxek 2 O6 5.28607 8.65118 4.85535 0 23 tamxek 2 C1* 1.50522 8.96392 9.52958 1 24 vuwrek 1 N1 3.67235 8.45845 2.30630 1 24 vuwrek 1 C2 2.67417 7.57268 2.01055 0 24 vuwrek 1 N3 1.80800 7.11923 2.91341 0 24 vuwrek 1 C4 2.03340 7.62867 4.14629 0 24 vuwrek 1 C5 3.02675 8.48782 4.52560 0 24 vuwrek 1 C6 3.93800 8.99267 3.56576 0 24 vuwrek 1 N7 2.92533 8.79532 5.87814 0 24 vuwrek 1 C8 1.87723 8.13076 6.27805 1 24 vuwrek 1 N9 1.29764 7.38818 5.28013 0 24 vuwrek 1 N2 2.59045 7.13759 0.75648 2 24 vuwrek 1 O6 4.84925 9.79308 3.72166 0 24 vuwrek 1 C1* 0.05474 6.61806 5.41979 1 25 vuwrek 2 N1 4.82993 9.65447 -3.06550 1 25 vuwrek 2 C2 5.81201 10.55585 -3.38463 0 25 vuwrek 2 N3 6.70716 11.00379 -2.51821 0 25 vuwrek 2 C4 6.51879 10.48425 -1.29466 0 25 vuwrek 2 C5 5.55764 9.59022 -0.87440 0 25 vuwrek 2 C6 4.61902 9.10465 -1.79608 0 25 vuwrek 2 N7 5.70092 9.33321 0.48815 0 25 vuwrek 2 C8 6.73775 10.03907 0.84558 1 25 vuwrek 2 N9 7.28514 10.76146 -0.18261 0 25 vuwrek 2 N2 5.84260 10.97717 -4.64890 2 25 vuwrek 2 O6 3.69972 8.29598 -1.63203 0 25 vuwrek 2 C1* 8.47169 11.60776 -0.15328 1 26 yacgue 1 N1 -0.04020 2.92254 0.83606 1 26 yacgue 1 C2 -0.32734 2.62181 2.14292 0 26 yacgue 1 N3 -0.40774 3.52842 3.11091 0 26 yacgue 1 C4 -0.20100 4.78535 2.64428 0 26 yacgue 1 C5 0.10829 5.17862 1.34853 0 26 yacgue 1 C6 0.22397 4.19599 0.35276 0 26 yacgue 1 N7 0.20428 6.54571 1.26381 0 26 yacgue 1 C8 -0.01969 6.96542 2.48456 1 26 yacgue 1 N9 -0.27319 5.94754 3.36506 0 26 yacgue 1 N2 -0.52424 1.33294 2.41512 2 26 yacgue 1 O6 0.49306 4.35793 -0.84995 0 26 yacgue 1 C1* -0.60546 6.09185 4.78581 2 27 zuzxat 1 N1 -0.82944 9.70901 13.93451 1 27 zuzxat 1 C2 -1.85357 10.00165 13.08751 0 27 zuzxat 1 N3 -2.52864 9.08949 12.39097 0 27 zuzxat 1 C4 -2.04768 7.84826 12.58413 0 27 zuzxat 1 C5 -0.96538 7.46617 13.35770 0 27 zuzxat 1 C6 -0.26266 8.45010 14.09389 0 27 zuzxat 1 N7 -0.75686 6.10347 13.27782 0 27 zuzxat 1 C8 -1.69171 5.67058 12.47730 1 27 zuzxat 1 N9 -2.51539 6.67108 12.01794 0 27 zuzxat 1 N2 -2.19514 11.29920 12.99871 2 27 zuzxat 1 O6 0.72864 8.28556 14.80807 0 27 zuzxat 1 C1* -3.66451 6.55071 11.09505 1 #