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3XW

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C4C5doub1.40Å1.36ÅAromatic
C4N3sing1.34Å1.34ÅAromatic
C4SAZsing1.76Å1.61ÅAromatic
C5C6sing1.42Å1.36ÅAromatic
C5CAMsing1.45Å1.37ÅAromatic
C6N1doub1.32Å1.34ÅAromatic
C6NAXsing1.38Å1.36Å
N1C2sing1.32Å1.40ÅAromatic
N3C2doub1.31Å1.39ÅAromatic
FACCBNsing1.40Å1.33Å
CBNFADsing1.40Å1.33Å
CBNFAEsing1.40Å1.33Å
CBNCATsing1.53Å1.59Å
CATCBDsing1.51Å1.51Å
CBDSAZsing1.75Å1.55ÅAromatic
CBDCAMdoub1.32Å1.33ÅAromatic
NAXCBKsing1.47Å1.49Å
CBKCAOsing1.53Å1.52Å
CBKCANsing1.53Å1.53Å
CAOCAQsing1.53Å1.50Å
CAQNBLsing1.47Å1.46Å
CANCAPsing1.53Å1.55Å
CAPNBLsing1.47Å1.47Å
NBLCARsing1.47Å1.49Å
CARCBEsing1.51Å1.42Å
CBECBBdoub1.37Å1.40ÅAromatic
CBECAHsing1.39Å1.39ÅAromatic
CBBCAAsing1.51Å1.39Å
CBBCBGsing1.40Å1.35ÅAromatic
CAHCAIdoub1.38Å1.40ÅAromatic
CAICBJsing1.39Å1.34ÅAromatic
CBJCBGdoub1.41Å1.34ÅAromatic
CBJNBMsing1.38Å1.34ÅAromatic
CBGCALsing1.42Å1.35ÅAromatic
CALCBCdoub1.36Å1.34ÅAromatic
CBCCAFsing1.43Å1.37Å
CBCNBMsing1.38Å1.31ÅAromatic
CAFNABtrip1.14Å1.03Å
NBMCASsing1.46Å1.45Å
CASCBAsing1.51Å1.52Å
CBACAJdoub1.35Å1.31ÅAromatic
CBACAKsing1.40Å1.32ÅAromatic
CAJNAUsing1.35Å1.33ÅAromatic
NAUNAYsing1.40Å1.19ÅAromatic
NAYCAKdoub1.31Å1.32ÅAromatic
CATH1sing1.09Å1.10Å
CATH2sing1.09Å1.10Å
CAMH4sing1.08Å1.08Å
C2H5sing1.08Å1.08Å
NAXH6sing0.97Å1.00Å
CBKH7sing1.09Å1.10Å
CAOH8sing1.09Å1.10Å
CAOH9sing1.09Å1.10Å
CAQH10sing1.09Å1.10Å
CAQH11sing1.09Å1.10Å
CANH12sing1.09Å1.10Å
CANH13sing1.09Å1.10Å
CAPH14sing1.09Å1.10Å
CAPH15sing1.09Å1.10Å
CARH17sing1.09Å1.10Å
CARH18sing1.09Å1.10Å
CAAH19sing1.09Å1.10Å
CAAH20sing1.09Å1.10Å
CAAH21sing1.09Å1.10Å
CAHH22sing1.08Å1.08Å
CAIH23sing1.08Å1.08Å
CALH24sing1.08Å1.08Å
CASH25sing1.09Å1.10Å
CASH26sing1.09Å1.10Å
CAJH27sing1.08Å1.08Å
NAUH28sing0.97Å1.00Å
CAKH29sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C5C4N3123.3°119.1°
C5C4SAZ109.3°109.6°
C4C5C6118.0°117.6°
C4C5CAM110.0°112.0°
N3C4SAZ127.5°131.3°
C4N3C2118.8°121.0°
C4SAZCBD96.8°92.2°
C6C5CAM132.0°130.4°
C5C6N1121.0°119.0°
C5C6NAX120.1°120.6°
C5CAMCBD113.5°114.8°
C5CAMH4123.3°122.6°
N1C6NAX118.9°120.5°
C6N1C2120.8°121.1°
C6NAXCBK125.4°120.0°
C6NAXH6105.3°120.0°
N1C2N3118.0°122.2°
N1C2H5121.0°118.9°
N3C2H5121.0°118.9°
FACCBNFAD109.5°109.5°
FACCBNFAE109.5°109.5°
FACCBNCAT109.5°109.5°
FADCBNFAE109.5°109.5°
FADCBNCAT109.5°109.4°
FAECBNCAT109.5°109.4°
CBNCATCBD110.4°109.4°
CBNCATH1109.2°109.5°
CBNCATH2109.3°109.5°
CATCBDSAZ124.0°124.3°
CATCBDCAM125.6°124.3°
CBDCATH1109.3°109.5°
CBDCATH2109.2°109.5°
SAZCBDCAM110.4°111.4°
CBDCAMH4123.3°122.6°
NAXCBKCAO109.6°109.5°
NAXCBKCAN111.8°109.6°
CBKNAXH6105.4°120.0°
NAXCBKH7109.9°109.5°
CAOCBKCAN106.7°109.2°
CBKCAOCAQ112.2°109.3°
CAOCBKH7109.5°109.5°
CBKCAOH8108.8°109.5°
CBKCAOH9108.8°109.5°
CBKCANCAP111.2°109.3°
CANCBKH7109.3°109.6°
CBKCANH12109.0°109.5°
CBKCANH13109.1°109.5°
CAOCAQNBL108.7°109.5°
CAQCAOH8108.8°109.5°
CAQCAOH9108.8°109.5°
CAOCAQH10109.6°109.4°
CAOCAQH11109.6°109.4°
CAQNBLCAP105.5°111.2°
CAQNBLCAR108.1°111.0°
NBLCAQH10109.7°109.5°
NBLCAQH11109.7°109.5°
CANCAPNBL113.5°109.5°
CAPCANH12109.1°109.5°
CAPCANH13109.1°109.5°
CANCAPH14108.5°109.5°
CANCAPH15108.5°109.4°
CAPNBLCAR107.8°111.0°
NBLCAPH14108.5°109.4°
NBLCAPH15108.5°109.5°
NBLCARCBE118.5°109.4°
NBLCARH17107.2°109.5°
NBLCARH18107.2°109.5°
CARCBECBB120.7°119.7°
CARCBECAH122.3°119.7°
CBECARH17107.2°109.4°
CBECARH18107.2°109.5°
CBBCBECAH117.0°120.6°
CBECBBCAA119.0°120.1°
CBECBBCBG122.0°119.8°
CBECAHCAI118.5°120.6°
CBECAHH22120.7°119.6°
CAACBBCBG119.0°120.1°
CBBCAAH19109.5°109.5°
CBBCAAH20109.5°109.5°
CBBCAAH21109.5°109.5°
CBBCBGCBJ120.4°119.7°
CBBCBGCAL132.6°133.4°
CAHCAICBJ121.9°119.8°
CAICAHH22120.7°119.7°
CAHCAIH23119.0°120.1°
CAICBJCBG120.1°119.4°
CAICBJNBM131.9°133.2°
CBJCAIH23119.0°120.1°
CBGCBJNBM108.0°107.4°
CBJCBGCAL106.9°106.9°
CBJNBMCBC108.8°108.8°
CBJNBMCAS129.1°125.6°
CBGCALCBC108.3°107.7°
CBGCALH24125.8°126.1°
CALCBCCAF127.9°125.4°
CALCBCNBM107.9°109.1°
CBCCALH24125.9°126.2°
CAFCBCNBM124.3°125.5°
CBCCAFNAB178.4°179.9°
CBCNBMCAS122.0°125.6°
NBMCASCBA115.6°109.5°
NBMCASH25107.9°109.5°
NBMCASH26107.9°109.5°
CASCBACAJ128.6°126.0°
CASCBACAK121.8°126.1°
CBACASH25107.9°109.5°
CBACASH26107.9°109.5°
CAJCBACAK109.6°107.9°
CBACAJNAU102.8°107.7°
CBACAJH27128.6°126.1°
CBACAKNAY105.1°108.2°
CBACAKH29127.4°125.9°
CAJNAUNAY113.4°107.9°
NAUCAJH27128.6°126.2°
CAJNAUH28123.3°126.0°
NAUNAYCAK109.1°108.2°
NAYNAUH28123.3°126.1°
NAYCAKH29127.5°125.8°
H1CATH2109.4°109.5°
H8CAOH9109.5°109.5°
H10CAQH11109.5°109.4°
H12CANH13109.5°109.5°
H14CAPH15109.5°109.5°
H17CARH18109.4°109.5°
H19CAAH20109.4°109.4°
H19CAAH21109.5°109.5°
H20CAAH21109.5°109.5°
H25CASH26109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C5C4N3SAZ179.6°179.6°
C4C5C6CAM180.0°180.0°
C4C5C6N10.3°0.0°
C4C5C6NAX179.4°180.0°
C5C4N3C23.0°0.0°
C5C4SAZCBD2.8°0.0°
C4C5CAMCBD0.0°0.5°
C4C5CAMH4180.0°180.0°
N3C4C5C61.6°0.0°
N3C4C5CAM178.4°180.0°
C4N3C2N13.0°0.0°
N3C4SAZCBD177.5°179.7°
C4N3C2H5177.0°180.0°
SAZC4C5C6178.1°179.7°
SAZC4C5CAM1.9°0.3°
SAZC4N3C2176.7°179.7°
C4SAZCBDCAT178.1°180.0°
C4SAZCBDCAM2.8°0.3°
C5C6N1NAX179.7°180.0°
C5C6N1C20.5°0.0°
C6C5CAMCBD179.9°179.5°
C5C6NAXCBK178.7°180.0°
C6C5CAMH40.0°0.0°
C5C6NAXH656.6°0.0°
CAMC5C6N1179.7°180.0°
CAMC5C6NAX0.7°0.0°
C5CAMCBDCAT178.9°179.8°
C5CAMCBDSAZ2.1°0.5°
C5CAMCBDH4180.0°179.5°
C6N1C2N31.8°0.0°
N1C6NAXCBK1.0°0.0°
C6N1C2H5178.1°180.0°
N1C6NAXH6123.1°180.0°
NAXC6N1C2179.2°180.0°
C6NAXCBKH6122.1°179.9°
C6NAXCBKCAO134.6°155.0°
C6NAXCBKCAN107.3°85.3°
C6NAXCBKH714.3°34.9°
N1C2N3H5180.0°180.0°
FACCBNFADFAE120.0°120.1°
FACCBNFADCAT120.0°120.0°
FACCBNFAECAT120.0°120.0°
FACCBNCATCBD56.3°60.0°
FACCBNCATH1176.5°180.0°
FACCBNCATH263.9°60.0°
FADCBNFAECAT120.0°119.9°
FADCBNCATCBD176.3°60.0°
FADCBNCATH163.5°60.0°
FADCBNCATH256.2°180.0°
FAECBNCATCBD63.7°180.0°
FAECBNCATH156.5°60.0°
FAECBNCATH2176.2°60.1°
CBNCATCBDH1120.2°120.0°
CBNCATCBDH2120.2°120.0°
CBNCATCBDSAZ82.5°90.0°
CBNCATCBDCAM98.6°90.4°
CBNCATH1H2119.6°120.0°
CATCBDSAZCAM179.0°179.7°
CBDCATH1H2119.6°120.0°
CATCBDCAMH41.1°0.4°
SAZCBDCATH137.7°150.0°
SAZCBDCATH2157.4°30.0°
SAZCBDCAMH4177.9°180.0°
CAMCBDCATH1141.2°29.6°
CAMCBDCATH221.5°149.6°
NAXCBKCAOCAN121.2°119.9°
NAXCBKCAOH7120.6°120.1°
NAXCBKCANH7121.9°120.1°
NAXCBKCAOCAQ177.6°177.6°
NAXCBKCANCAP168.4°177.6°
NAXCBKCAOH862.0°62.5°
NAXCBKCAOH957.2°57.6°
NAXCBKCANH1248.1°57.6°
NAXCBKCANH1371.4°62.5°
CAOCBKCANH7118.3°119.9°
CBKCAOCAQH8120.4°120.0°
CBKCAOCAQH9120.4°119.9°
CBKCAOCAQNBL67.6°59.2°
CAOCBKCANCAP48.6°57.7°
CAOCBKNAXH612.5°25.1°
CBKCAOH8H9118.7°120.1°
CBKCAOCAQH1052.2°60.9°
CBKCAOCAQH11172.5°179.2°
CAOCBKCANH1271.7°62.3°
CAOCBKCANH13168.9°177.6°
CANCBKCAOCAQ56.4°57.6°
CBKCANCAPH12120.2°119.9°
CBKCANCAPH13120.3°119.9°
CBKCANCAPNBL54.8°59.2°
CANCBKNAXH6130.6°94.6°
CANCBKCAOH8176.8°177.6°
CANCBKCAOH964.0°62.3°
CBKCANH12H13119.2°120.0°
CBKCANCAPH14175.4°179.2°
CBKCANCAPH1565.8°60.8°
CAOCAQNBLH10119.9°120.0°
CAOCAQNBLH11119.9°120.0°
CAOCAQNBLCAP66.1°61.8°
CAOCAQNBLCAR178.8°174.2°
CAQCAOCBKH761.8°62.3°
CAQCAOH8H9118.8°120.1°
CAOCAQH10H11120.3°119.9°
CAQNBLCAPCAN61.4°61.8°
CAQNBLCAPCAR115.2°124.0°
CAQNBLCARCBE72.2°164.0°
NBLCAQCAOH8172.0°179.1°
NBLCAQCAOH952.7°60.8°
NBLCAQH10H11120.4°120.0°
CAQNBLCAPH14178.0°178.2°
CAQNBLCAPH1559.2°58.2°
CAQNBLCARH17166.5°76.0°
CAQNBLCARH1849.1°44.0°
CANCAPNBLH14120.6°120.0°
CANCAPNBLH15120.6°120.0°
CANCAPNBLCAR176.6°174.2°
CAPCANCBKH769.8°62.3°
CAPCANH12H13119.2°120.1°
CANCAPH14H15118.2°120.0°
CAPNBLCARCBE174.3°71.8°
CAPNBLCAQH1053.7°58.2°
CAPNBLCAQH11174.0°178.2°
NBLCAPCANH1265.4°60.7°
NBLCAPCANH13175.1°179.1°
NBLCAPH14H15118.2°120.0°
CAPNBLCARH1753.0°48.2°
CAPNBLCARH1864.4°168.2°
NBLCARCBEH17121.3°120.0°
NBLCARCBEH18121.3°120.0°
NBLCARCBECBB125.7°73.8°
NBLCARCBECAH56.5°105.9°
CARNBLCAQH1061.3°65.8°
CARNBLCAQH1159.0°54.2°
CARNBLCAPH1462.8°54.2°
CARNBLCAPH1556.1°65.8°
NBLCARH17H18115.9°120.0°
CARCBECBBCAH177.9°179.8°
CARCBECBBCAA1.3°0.0°
CARCBECBBCBG178.9°180.0°
CARCBECAHCAI179.0°180.0°
CBECARH17H18115.9°120.0°
CARCBECAHH221.0°0.1°
CBECBBCAACBG179.7°180.0°
CBBCBECAHCAI1.1°0.2°
CBECBBCBGCBJ0.4°0.0°
CBECBBCBGCAL179.5°180.0°
CBBCBECARH17113.0°166.2°
CBBCBECARH184.4°46.2°
CBECBBCAAH1989.9°94.2°
CBECBBCAAH20150.1°145.9°
CBECBBCAAH2130.1°25.8°
CBBCBECAHH22178.9°179.7°
CAHCBECBBCAA179.3°179.7°
CAHCBECBBCBG1.0°0.2°
CBECAHCAIH22180.0°179.9°
CBECAHCAICBJ0.7°0.0°
CAHCBECARH1764.8°14.1°
CAHCBECARH18177.8°134.1°
CBECAHCAIH23179.3°180.0°
CAACBBCBGCBJ179.9°180.0°
CAACBBCBGCAL0.3°0.0°
CBBCAAH19H20120.0°120.0°
CBBCAAH19H21120.0°120.0°
CBBCAAH20H21120.0°120.0°
CBBCBGCBJCAI0.1°0.3°
CBBCBGCBJCAL179.9°180.0°
CBBCBGCBJNBM179.4°179.9°
CBBCBGCALCBC179.8°180.0°
CBGCBBCAAH1989.9°85.8°
CBGCBBCAAH2030.1°34.2°
CBGCBBCAAH21150.1°154.2°
CBBCBGCALH240.2°0.0°
CAHCAICBJH23180.0°180.0°
CAHCAICBJCBG0.0°0.3°
CAHCAICBJNBM179.1°180.0°
CAICBJCBGNBM179.3°179.8°
CAICBJCBGCAL180.0°179.7°
CAICBJNBMCBC180.0°179.6°
CAICBJNBMCAS2.2°0.1°
CBJCAICAHH22179.3°180.0°
CBJCBGCALCBC0.3°0.0°
CBGCBJNBMCBC0.8°0.2°
CBGCBJNBMCAS178.5°179.7°
CBGCBJCAIH23180.0°179.7°
CBJCBGCALH24179.6°180.0°
NBMCBJCBGCAL0.7°0.1°
CBJNBMCBCCAL0.6°0.2°
CBJNBMCBCCAF179.0°179.9°
CBJNBMCBCCAS178.0°179.6°
CBJNBMCASCBA89.5°90.0°
NBMCBJCAIH230.9°0.0°
CBJNBMCASH25149.6°150.0°
CBJNBMCASH2631.4°30.0°
CBGCALCBCH24180.0°180.0°
CBGCALCBCCAF179.4°180.0°
CBGCALCBCNBM0.1°0.1°
CALCBCCAFNBM179.5°179.9°
CALCBCCAFNAB179.3°173.3°
CALCBCNBMCAS178.5°179.7°
CAFCBCNBMCAS1.0°0.3°
CAFCBCCALH240.6°0.0°
NBMCBCCAFNAB0.2°6.8°
CBCNBMCASCBA93.0°90.5°
NBMCBCCALH24179.9°179.9°
CBCNBMCASH2527.9°29.5°
CBCNBMCASH26146.1°149.5°
NBMCASCBAH25120.9°120.0°
NBMCASCBAH26120.9°120.0°
NBMCASCBACAJ63.7°90.0°
NBMCASCBACAK116.4°90.3°
NBMCASH25H26117.2°120.0°
CASCBACAJCAK180.0°179.7°
CASCBACAJNAU180.0°180.0°
CASCBACAKNAY180.0°179.8°
CBACASH25H26117.2°120.0°
CASCBACAJH270.0°0.0°
CASCBACAKH290.0°0.0°
CBACAJNAUH27180.0°180.0°
CBACAJNAUNAY0.0°0.0°
CAJCBACAKNAY0.0°0.5°
CAJCBACASH2557.3°30.0°
CAJCBACASH26175.5°150.0°
CBACAJNAUH28180.0°180.0°
CAJCBACAKH29180.0°179.7°
CAKCBACAJNAU0.0°0.3°
CBACAKNAYNAU0.0°0.5°
CBACAKNAYH29180.0°179.8°
CAKCBACASH25122.7°149.7°
CAKCBACASH264.5°29.7°
CAKCBACAJH27180.0°179.7°
CAJNAUNAYH28180.0°180.0°
CAJNAUNAYCAK0.0°0.3°
NAYNAUCAJH27180.0°180.0°
NAUNAYCAKH29180.0°179.7°
CAKNAYNAUH28179.9°179.7°
H6NAXCBKH7107.8°145.2°
H7CBKCAOH858.6°57.6°
H7CBKCAOH9177.8°177.7°
H7CBKCANH12170.0°177.8°
H7CBKCANH1350.5°57.7°
H8CAOCAQH1068.1°59.1°
H8CAOCAQH1152.1°60.8°
H9CAOCAQH10172.6°179.2°
H9CAOCAQH1167.1°59.3°
H12CANCAPH1455.2°59.3°
H12CANCAPH15174.0°179.3°
H13CANCAPH1464.3°60.9°
H13CANCAPH1554.5°59.1°
H19CAAH20H21120.0°120.1°
H22CAHCAIH230.7°0.0°
H27CAJNAUH280.0°0.0°

225158

PDB entries from 2024-09-18

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