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5I1

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
N1C2doub1.32Å1.34ÅAromatic
N1C6sing1.33Å1.39ÅAromatic
C2N3sing1.32Å1.35ÅAromatic
C2NBBsing1.39Å1.34Å
N3C4doub1.33Å1.35ÅAromatic
C4C5sing1.40Å1.41ÅAromatic
C4CAIsing1.48Å1.36Å
C5CL5sing1.74Å1.72Å
C5C6doub1.38Å1.39ÅAromatic
CABNADsing1.47Å1.50Å
CABCBHsing1.53Å1.55Å
NADCAHsing1.35Å1.36Å
NADCBGsing1.47Å1.49Å
OAECAHdoub1.22Å1.23Å
CAGNARsing1.47Å1.48Å
CAHCAMsing1.48Å1.39Å
CAICAVsing1.47Å1.35ÅAromatic
CAICBEdoub1.36Å1.34ÅAromatic
CAJCAKdoub1.39Å1.40ÅAromatic
CAJCAOsing1.39Å1.41ÅAromatic
CAJNBIsing1.39Å1.34Å
CAKCALsing1.38Å1.39ÅAromatic
CALCAMdoub1.40Å1.40ÅAromatic
CAMCANsing1.40Å1.39ÅAromatic
CANCAOdoub1.38Å1.40ÅAromatic
CAPOAUdoub1.21Å1.24Å
CAPNBIsing1.35Å1.35Å
CAPCBJsing1.51Å1.55Å
NARCBMsing1.47Å1.49Å
NARCBNsing1.47Å1.48Å
CATCBAsing1.53Å1.50Å
CATCBHsing1.53Å1.52Å
CAVCAWdoub1.40Å1.35ÅAromatic
CAVCBDsing1.39Å1.35ÅAromatic
CAWCAXsing1.39Å1.34ÅAromatic
CAWNBKsing1.38Å1.32ÅAromatic
CAXCAYdoub1.38Å1.39ÅAromatic
CAYCAZsing1.39Å1.39ÅAromatic
CAZCBDdoub1.37Å1.40ÅAromatic
CBACBGsing1.53Å1.47Å
NBBCBHsing1.46Å1.47Å
CBENBKsing1.36Å1.32ÅAromatic
CBJCBLsing1.53Å1.56Å
CBLCBMsing1.53Å1.55Å
C6H6sing1.08Å1.08Å
CABHABsing1.09Å1.10Å
CABHABAsing1.09Å1.10Å
CAGHAGsing1.09Å1.10Å
CAGHAGAsing1.09Å1.10Å
CAGHAGBsing1.09Å1.10Å
CAKHAKsing1.08Å1.08Å
CALHALsing1.08Å1.08Å
CANHANsing1.08Å1.08Å
CAOHAOsing1.08Å1.08Å
CATHATsing1.09Å1.10Å
CATHATAsing1.09Å1.10Å
CAXHAXsing1.08Å1.08Å
CAYHAYsing1.08Å1.08Å
CAZHAZsing1.08Å1.08Å
CBAHBAsing1.09Å1.10Å
CBAHBAAsing1.09Å1.10Å
NBBHNBBsing0.97Å1.00Å
CBDHBDsing1.08Å1.08Å
CBEHBEsing1.08Å1.08Å
CBGHBGsing1.09Å1.10Å
CBGHBGAsing1.09Å1.10Å
CBHHBHsing1.09Å1.10Å
NBIHNBIsing0.97Å1.00Å
CBJHBJsing1.09Å1.10Å
CBJHBJAsing1.09Å1.10Å
NBKHNBKsing0.97Å1.00Å
CBLHBLsing1.09Å1.10Å
CBLHBLAsing1.09Å1.10Å
CBMHBMsing1.09Å1.10Å
CBMHBMAsing1.09Å1.10Å
CBNHBNsing1.09Å1.10Å
CBNHBNAsing1.09Å1.10Å
CBNHBNBsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2N1C6119.0°121.0°
N1C2N3120.0°121.8°
N1C2NBB118.4°119.1°
N1C6C5120.7°119.3°
N1C6H6119.7°120.3°
N3C2NBB121.5°119.1°
C2N3C4124.6°120.6°
C2NBBCBH122.1°120.0°
C2NBBHNBB106.2°120.0°
N3C4C5116.3°118.9°
N3C4CAI119.3°120.6°
C5C4CAI124.4°120.5°
C4C5CL5125.4°120.8°
C4C5C6119.4°118.4°
C4CAICAV127.6°126.7°
C4CAICBE124.7°126.7°
CL5C5C6115.2°120.8°
C5C6H6119.6°120.4°
NADCABCBH109.3°108.7°
CABNADCAH127.5°120.6°
CABNADCBG115.4°118.7°
NADCABHAB109.5°109.6°
NADCABHABA109.5°109.6°
CABCBHCAT111.2°109.3°
CABCBHNBB112.2°109.4°
CBHCABHAB109.5°109.6°
CBHCABHABA109.5°109.6°
CABCBHHBH108.1°109.5°
CAHNADCBG117.0°120.7°
NADCAHOAE120.7°120.1°
NADCAHCAM125.9°120.0°
NADCBGCBA111.0°108.8°
NADCBGHBG109.1°109.6°
NADCBGHBGA109.1°109.6°
OAECAHCAM113.1°119.9°
CAGNARCBM108.5°111.0°
CAGNARCBN109.8°111.0°
NARCAGHAG109.5°109.5°
NARCAGHAGA109.5°109.5°
NARCAGHAGB109.5°109.5°
CAHCAMCAL118.6°120.1°
CAHCAMCAN121.1°120.1°
CAVCAICBE107.6°106.6°
CAICAVCAW106.8°106.0°
CAICAVCBD133.9°134.0°
CAICBENBK108.7°109.8°
CAICBEHBE125.7°125.1°
CAKCAJCAO119.0°120.1°
CAKCAJNBI117.3°119.9°
CAJCAKCAL120.3°120.1°
CAJCAKHAK119.8°120.0°
CAOCAJNBI123.3°119.9°
CAJCAOCAN120.5°120.1°
CAJCAOHAO119.7°119.9°
CAJNBICAP125.7°120.0°
CAJNBIHNBI117.2°120.0°
CAKCALCAM120.3°119.9°
CALCAKHAK119.9°119.9°
CAKCALHAL119.9°120.0°
CALCAMCAN120.0°119.8°
CAMCALHAL119.8°120.0°
CAMCANCAO119.7°119.9°
CAMCANHAN120.1°120.1°
CAOCANHAN120.2°120.0°
CANCAOHAO119.8°120.0°
OAUCAPNBI126.1°120.1°
OAUCAPCBJ121.2°119.9°
NBICAPCBJ112.7°120.0°
CAPNBIHNBI117.1°120.0°
CAPCBJCBL105.0°109.5°
CAPCBJHBJ110.6°109.5°
CAPCBJHBJA110.6°109.4°
CBMNARCBN113.2°111.0°
NARCBMCBL117.3°109.5°
NARCBMHBM107.5°109.5°
NARCBMHBMA107.5°109.5°
NARCBNHBN109.5°109.5°
NARCBNHBNA109.5°109.5°
NARCBNHBNB109.5°109.4°
CBACATCBH109.1°109.5°
CATCBACBG104.5°109.3°
CBACATHAT109.6°109.5°
CBACATHATA109.6°109.4°
CATCBAHBA110.7°109.5°
CATCBAHBAA110.7°109.5°
CATCBHNBB107.5°109.5°
CBHCATHAT109.5°109.5°
CBHCATHATA109.6°109.5°
CATCBHHBH108.5°109.5°
CAWCAVCBD119.2°120.0°
CAVCAWCAX122.6°119.3°
CAVCAWNBK108.5°107.4°
CAVCBDCAZ120.5°119.8°
CAVCBDHBD119.7°120.1°
CAXCAWNBK128.9°133.3°
CAWCAXCAY120.2°119.8°
CAWCAXHAX119.9°120.1°
CAWNBKCBE108.4°110.2°
CAWNBKHNBK125.8°124.9°
CAXCAYCAZ117.9°120.6°
CAYCAXHAX119.9°120.1°
CAXCAYHAY121.0°119.7°
CAYCAZCBD119.5°120.5°
CAZCAYHAY121.0°119.7°
CAYCAZHAZ120.3°119.7°
CBDCAZHAZ120.2°119.7°
CAZCBDHBD119.8°120.2°
CBGCBAHBA110.7°109.5°
CBGCBAHBAA110.7°109.5°
CBACBGHBG109.1°109.6°
CBACBGHBGA109.1°109.6°
CBHNBBHNBB106.2°120.0°
NBBCBHHBH109.2°109.5°
NBKCBEHBE125.6°125.1°
CBENBKHNBK125.8°124.8°
CBJCBLCBM113.7°109.5°
CBLCBJHBJ110.6°109.5°
CBLCBJHBJA110.6°109.5°
CBJCBLHBL108.4°109.4°
CBJCBLHBLA108.4°109.5°
CBMCBLHBL108.4°109.5°
CBMCBLHBLA108.4°109.5°
CBLCBMHBM107.5°109.5°
CBLCBMHBMA107.5°109.5°
HABCABHABA109.5°109.7°
HAGCAGHAGA109.5°109.4°
HAGCAGHAGB109.4°109.5°
HAGACAGHAGB109.5°109.5°
HATCATHATA109.5°109.5°
HBACBAHBAA109.5°109.5°
HBGCBGHBGA109.5°109.7°
HBJCBJHBJA109.4°109.4°
HBLCBLHBLA109.5°109.5°
HBMCBMHBMA109.5°109.4°
HBNCBNHBNA109.5°109.5°
HBNCBNHBNB109.5°109.5°
HBNACBNHBNB109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N1C2N3NBB180.0°180.0°
N1C2N3C40.4°0.0°
C2N1C6C50.1°0.0°
N1C2NBBCBH168.3°0.1°
C2N1C6H6179.9°180.0°
N1C2NBBHNBB70.0°180.0°
C6N1C2N30.1°0.0°
C6N1C2NBB179.9°179.9°
N1C6C5C40.1°0.0°
N1C6C5CL5179.9°180.0°
N1C6C5H6180.0°180.0°
C2N3C4C50.5°0.0°
C2N3C4CAI179.4°180.0°
N3C2NBBCBH11.7°179.9°
N3C2NBBHNBB110.0°0.1°
NBBC2N3C4179.6°180.0°
C2NBBCBHCAB167.6°85.1°
C2NBBCBHCAT69.8°155.1°
C2NBBCBHHNBB121.8°179.9°
C2NBBCBHHBH47.8°35.0°
N3C4C5CAI178.9°180.0°
N3C4C5CL5179.7°180.0°
N3C4C5C60.3°0.0°
N3C4CAICAV32.5°49.0°
N3C4CAICBE145.1°130.7°
C4C5CL5C6180.0°180.0°
C5C4CAICAV148.6°131.0°
C5C4CAICBE33.7°49.4°
C4C5C6H6180.0°180.0°
CAIC4C5CL50.8°0.0°
CAIC4C5C6179.2°180.0°
C4CAICAVCBE178.0°179.7°
C4CAICAVCAW179.0°179.9°
C4CAICAVCBD1.3°0.0°
C4CAICBENBK179.2°179.9°
C4CAICBEHBE0.8°0.1°
CL5C5C6H60.0°0.0°
NADCABCBHHAB120.0°119.7°
NADCABCBHHABA120.0°119.8°
CABNADCAHCBG176.8°179.9°
CABNADCAHOAE179.8°4.0°
CABNADCAHCAM5.9°175.9°
NADCABCBHCAT46.8°54.7°
CABNADCBGCBA56.9°53.6°
NADCABCBHNBB167.3°174.6°
NADCABHABHABA120.1°120.4°
CABNADCBGHBG177.1°173.4°
CABNADCBGHBGA63.3°66.2°
NADCABCBHHBH72.2°65.3°
CBHCABNADCAH131.8°126.5°
CBHCABNADCBG45.0°53.6°
CABCBHCATCBA60.8°61.4°
CABCBHCATNBB123.2°119.9°
CABCBHCATHBH118.8°120.0°
CABCBHNBBHBH119.8°120.0°
CBHCABHABHABA120.1°120.4°
CABCBHCATHAT179.2°178.6°
CABCBHCATHATA59.1°58.6°
CABCBHNBBHNBB45.9°95.1°
NADCAHOAECAM175.0°179.9°
NADCAHCAMCAL127.1°41.5°
NADCAHCAMCAN59.1°138.5°
CAHNADCBGCBA120.3°126.5°
CAHNADCABHAB108.2°113.8°
CAHNADCABHABA11.8°6.7°
CAHNADCBGHBG0.1°6.6°
CAHNADCBGHBGA119.5°113.7°
CBGNADCAHOAE3.0°175.9°
CBGNADCAHCAM177.3°4.2°
NADCBGCBACAT65.4°54.6°
NADCBGCBAHBG120.2°119.8°
NADCBGCBAHBGA120.2°119.8°
CBGNADCABHAB74.9°66.2°
CBGNADCABHABA165.0°173.4°
NADCBGCBAHBA175.3°174.6°
NADCBGCBAHBAA53.8°65.3°
NADCBGHBGHBGA119.3°120.3°
OAECAHCAMCAL58.2°138.6°
OAECAHCAMCAN115.6°41.4°
CAGNARCBMCBN122.2°124.0°
CAGNARCBMCBL151.5°66.0°
NARCAGHAGHAGA120.0°120.0°
NARCAGHAGHAGB120.0°120.0°
NARCAGHAGAHAGB120.0°120.0°
CAGNARCBMHBM30.4°54.0°
CAGNARCBMHBMA87.3°173.9°
CAGNARCBNHBN180.0°56.0°
CAGNARCBNHBNA60.0°176.0°
CAGNARCBNHBNB60.0°64.0°
CAHCAMCALCAK177.2°180.0°
CAHCAMCALCAN173.9°180.0°
CAHCAMCANCAO176.8°180.0°
CAHCAMCALHAL2.8°0.0°
CAHCAMCANHAN3.2°0.0°
CAICAVCAWCBD179.7°180.0°
CAICAVCAWCAX179.5°180.0°
CAICAVCAWNBK0.6°0.0°
CAICAVCBDCAZ179.5°180.0°
CAVCAICBENBK1.1°0.4°
CAICAVCBDHBD0.5°0.0°
CAVCAICBEHBE178.9°179.8°
CBECAICAVCAW1.0°0.2°
CBECAICAVCBD179.3°179.8°
CAICBENBKCAW0.8°0.4°
CAICBENBKHBE180.0°179.8°
CAICBENBKHNBK179.2°179.8°
CAKCAJCAONBI172.5°179.7°
CAJCAKCALHAK180.0°180.0°
CAJCAKCALCAM0.2°0.0°
CAKCAJCAOCAN3.3°0.0°
CAKCAJNBICAP149.8°144.7°
CAJCAKCALHAL179.8°180.0°
CAKCAJCAOHAO176.7°180.0°
CAKCAJNBIHNBI30.2°35.3°
CAOCAJCAKCAL3.1°0.0°
CAJCAOCANCAM0.2°0.0°
CAJCAOCANHAO180.0°180.0°
CAOCAJNBICAP37.6°35.7°
CAOCAJCAKHAK176.9°180.0°
CAJCAOCANHAN179.8°179.9°
CAOCAJNBIHNBI142.5°144.4°
NBICAJCAKCAL176.1°179.7°
NBICAJCAOCAN175.9°179.7°
CAJNBICAPOAU10.4°4.8°
CAJNBICAPHNBI180.0°180.0°
CAJNBICAPCBJ170.8°175.3°
NBICAJCAKHAK3.9°0.3°
NBICAJCAOHAO4.2°0.3°
CAKCALCAMHAL180.0°180.0°
CAKCALCAMCAN3.3°0.0°
CALCAMCANCAO3.1°0.0°
CAMCALCAKHAK179.8°180.0°
CALCAMCANHAN176.9°179.9°
CAMCANCAOHAN180.0°179.9°
CANCAMCALHAL176.7°180.0°
CAMCANCAOHAO179.8°180.0°
OAUCAPNBICBJ178.8°180.0°
OAUCAPCBJCBL114.8°0.0°
OAUCAPNBIHNBI169.6°175.3°
OAUCAPCBJHBJ125.9°120.0°
OAUCAPCBJHBJA4.5°120.0°
NBICAPCBJCBL66.3°180.0°
NBICAPCBJHBJ53.0°59.9°
NBICAPCBJHBJA174.4°60.0°
CAPCBJCBLHBJ119.3°120.0°
CAPCBJCBLHBJA119.3°120.0°
CAPCBJCBLCBM123.8°180.0°
CBJCAPNBIHNBI9.2°4.7°
CAPCBJHBJHBJA122.1°119.9°
CAPCBJCBLHBL3.2°60.0°
CAPCBJCBLHBLA115.6°60.0°
NARCBMCBLCBJ62.4°180.0°
NARCBMCBLHBM121.1°120.0°
NARCBMCBLHBMA121.1°120.0°
CBMNARCAGHAG180.0°60.0°
CBMNARCAGHAGA60.0°180.0°
CBMNARCAGHAGB60.0°60.0°
NARCBMCBLHBL177.0°60.0°
NARCBMCBLHBLA58.2°60.0°
NARCBMHBMHBMA116.5°120.0°
CBMNARCBNHBN58.6°180.0°
CBMNARCBNHBNA61.4°60.0°
CBMNARCBNHBNB178.6°60.0°
CBNNARCBMCBL86.3°170.0°
CBNNARCAGHAG55.8°176.0°
CBNNARCAGHAGA64.2°56.0°
CBNNARCAGHAGB175.8°64.0°
CBNNARCBMHBM152.6°70.0°
CBNNARCBMHBMA34.8°50.0°
NARCBNHBNHBNA120.0°120.0°
NARCBNHBNHBNB120.0°120.0°
NARCBNHBNAHBNB120.0°120.0°
CBACATCBHHAT119.9°120.0°
CBACATCBHHATA120.0°120.0°
CATCBACBGHBA119.2°120.0°
CATCBACBGHBAA119.2°120.0°
CBACATCBHNBB175.9°178.7°
CBACATHATHATA120.2°120.0°
CATCBAHBAHBAA122.3°120.1°
CATCBACBGHBG174.4°174.5°
CATCBACBGHBGA54.8°65.2°
CBACATCBHHBH57.9°58.6°
CBHCATCBACBG68.4°61.4°
CATCBHNBBHBH117.6°120.1°
CATCBHCABHAB73.1°65.1°
CATCBHCABHABA166.8°174.4°
CBHCATHATHATA120.2°120.0°
CBHCATCBAHBA172.4°178.7°
CBHCATCBAHBAA50.8°58.6°
CATCBHNBBHNBB168.5°24.8°
CAVCAWCAXNBK179.9°179.9°
CAVCAWCAXCAY0.2°0.0°
CAWCAVCBDCAZ0.1°0.0°
CAVCAWNBKCBE0.1°0.2°
CAVCAWCAXHAX179.8°180.0°
CAWCAVCBDHBD179.9°180.0°
CAVCAWNBKHNBK179.9°180.0°
CBDCAVCAWCAX0.2°0.1°
CBDCAVCAWNBK179.7°180.0°
CAVCBDCAZCAY0.0°0.1°
CAVCBDCAZHBD180.0°180.0°
CAVCBDCAZHAZ180.0°180.0°
CAWCAXCAYHAX180.0°180.0°
CAWCAXCAYCAZ0.0°0.1°
CAXCAWNBKCBE179.8°179.8°
CAWCAXCAYHAY180.0°179.9°
CAXCAWNBKHNBK0.2°0.1°
NBKCAWCAXCAY179.7°179.9°
CAWNBKCBEHNBK180.0°179.8°
NBKCAWCAXHAX0.4°0.1°
CAWNBKCBEHBE179.2°179.8°
CAXCAYCAZHAY180.0°179.8°
CAXCAYCAZCBD0.0°0.1°
CAXCAYCAZHAZ180.0°179.9°
CAYCAZCBDHAZ180.0°180.0°
CAZCAYCAXHAX179.9°179.9°
CAYCAZCBDHBD180.0°179.9°
CBDCAZCAYHAY180.0°180.0°
CBGCBACATHAT171.7°178.6°
CBGCBACATHATA51.6°58.6°
CBGCBAHBAHBAA122.3°120.0°
CBACBGHBGHBGA119.3°120.4°
NBBCBHCABHAB47.4°54.8°
NBBCBHCABHABA72.7°65.6°
NBBCBHCATHAT56.0°58.7°
NBBCBHCATHATA64.1°61.3°
CBJCBLCBMHBL120.6°120.0°
CBJCBLCBMHBLA120.6°120.0°
CBLCBJHBJHBJA122.1°120.0°
CBJCBLHBLHBLA118.1°120.0°
CBJCBLCBMHBM176.5°60.0°
CBJCBLCBMHBMA58.7°60.0°
CBMCBLCBJHBJ116.9°60.0°
CBMCBLCBJHBJA4.5°60.0°
CBMCBLHBLHBLA118.1°120.0°
CBLCBMHBMHBMA116.4°120.0°
HABCABCBHHBH167.8°174.9°
HABACABCBHHBH47.8°54.4°
HAGCAGHAGAHAGB120.0°120.0°
HAKCAKCALHAL0.2°0.0°
HANCANCAOHAO0.2°0.1°
HATCATCBAHBA52.4°58.7°
HATCATCBAHBAA69.1°61.4°
HATCATCBHHBH62.0°61.4°
HATACATCBAHBA67.7°61.3°
HATACATCBAHBAA170.8°178.6°
HATACATCBHHBH177.9°178.6°
HAXCAXCAYHAY0.1°0.1°
HAYCAYCAZHAZ0.0°0.1°
HAZCAZCBDHBD0.0°0.1°
HBACBACBGHBG55.1°65.6°
HBACBACBGHBGA64.4°54.8°
HBAACBACBGHBG66.5°54.5°
HBAACBACBGHBGA174.0°174.9°
HNBBNBBCBHHBH73.9°144.9°
HBECBENBKHNBK0.8°0.0°
HBJCBJCBLHBL122.5°180.0°
HBJCBJCBLHBLA3.7°60.0°
HBJACBJCBLHBL116.1°60.0°
HBJACBJCBLHBLA125.2°180.0°
HBLCBLCBMHBM55.9°60.0°
HBLCBLCBMHBMA61.9°179.9°
HBLACBLCBMHBM62.9°180.0°
HBLACBLCBMHBMA179.3°60.0°
HBNCBNHBNAHBNB120.0°120.0°

224572

PDB entries from 2024-09-04

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