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NQI

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CABCASsing1.51Å1.53Å
CABHAB1sing1.09Å1.10Å
CABHAB2sing1.10Å1.10Å
CABHAB3sing1.10Å1.10Å
CASOBDsing1.43Å1.50Å
CASHAS1sing1.09Å1.10Å
CASHAS2sing1.09Å1.10Å
OBDCBKsing1.37Å1.38Å
CBKCBSsing1.51Å1.53Å
CBKOAKdoub1.22Å1.23Å
CBSCBRsing1.53Å1.54Å
CBSHBS1sing1.10Å1.10Å
CBSHBS2sing1.10Å1.10Å
CBROALsing1.42Å1.44Å
CBRCBJsing1.52Å1.53Å
CBRHBRsing1.10Å1.10Å
OALHOALsing0.97Å0.95Å
CBJNsing1.39Å1.33Å
CBJOAJdoub1.23Å1.23Å
NCAsing1.44Å1.47Å
NHNsing1.02Å1.00Å
CACsing1.52Å1.52Å
CACBsing1.53Å1.53Å
CAHAsing1.10Å1.10Å
CBCAMsing1.50Å1.38Å
CBHB1sing1.10Å1.10Å
CBHB2sing1.10Å1.10Å
CAMCAAdoub1.34Å1.37Å
CAMHAMsing1.09Å1.08Å
CAAHAA1sing1.08Å1.08Å
CAAHAA2sing1.08Å1.08Å
COdoub1.23Å1.23Å
CNAZsing1.38Å1.35Å
NAZCBPsing1.46Å1.48Å
NAZHNAZsing1.01Å1.00Å
CBPCBIsing1.53Å1.58Å
CBPCAWsing1.54Å1.56Å
CBPHBPsing1.10Å1.10Å
CAWCATsing1.54Å1.54Å
CAWHAW1sing1.10Å1.10Å
CAWHAW2sing1.10Å1.10Å
CATCAUsing1.53Å1.54Å
CATHAT1sing1.10Å1.10Å
CATHAT2sing1.10Å1.10Å
CAUNAYsing1.44Å1.48Å
CAUHAU1sing1.10Å1.10Å
CAUHAU2sing1.10Å1.10Å
NAYCBFsing1.38Å1.35Å
NAYHNAYsing1.02Å1.00Å
CBFNADsing1.37Å1.33Å
CBFNAEdoub1.31Å1.34Å
NAEHNAEsing1.03Å1.00Å
NADHAD1sing1.01Å1.00Å
NADHAD2sing1.01Å1.00Å
CBIOAIdoub1.23Å1.24Å
CBINBBsing1.39Å1.36Å
NBBCBQsing1.44Å1.51Å
NBBHNBBsing1.02Å1.00Å
CBQCAXsing1.53Å1.56Å
CBQCBGsing1.52Å1.55Å
CBQHBQsing1.10Å1.10Å
CBGOAGdoub1.23Å1.23Å
CBGNAFsing1.38Å1.34Å
NAFHAF1sing1.02Å1.00Å
NAFHAF2sing1.01Å1.00Å
CAXCBLsing1.51Å1.55Å
CAXHAX1sing1.10Å1.10Å
CAXHAX2sing1.10Å1.10Å
CBLCBNsing1.40Å1.40ÅAromatic
CBLCARdoub1.36Å1.34ÅAromatic
CBNCAQdoub1.41Å1.41ÅAromatic
CBNCBMsing1.40Å1.41ÅAromatic
CAQCAOsing1.40Å1.40ÅAromatic
CAQHAQsing1.09Å1.08Å
CAOCANdoub1.39Å1.41ÅAromatic
CAOHAOsing1.09Å1.08Å
CANCAPsing1.40Å1.40ÅAromatic
CANHANsing1.09Å1.08Å
CAPCBMdoub1.40Å1.40ÅAromatic
CAPHAPsing1.08Å1.08Å
CBMNBCsing1.38Å1.34ÅAromatic
NBCCARsing1.37Å1.34ÅAromatic
NBCHNBCsing1.01Å1.00Å
CARHARsing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CASCABHAB1109.5°110.9°
CASCABHAB2109.5°110.6°
CASCABHAB3109.5°110.6°
CABCASOBD117.7°109.0°
CABCASHAS1106.8°110.5°
CABCASHAS2104.9°110.5°
HAB1CABHAB2109.5°108.8°
HAB1CABHAB3109.4°108.8°
HAB2CABHAB3109.5°106.9°
OBDCASHAS1106.8°108.8°
OBDCASHAS2104.9°108.8°
CASOBDCBK107.0°115.5°
HAS1CASHAS2116.2°109.1°
OBDCBKCBS122.9°108.8°
OBDCBKOAK119.2°125.8°
CBSCBKOAK117.8°125.4°
CBKCBSCBR113.3°112.2°
CBKCBSHBS1108.2°107.2°
CBKCBSHBS2107.3°107.8°
CBRCBSHBS1108.2°110.5°
CBRCBSHBS2107.3°110.3°
CBSCBROAL111.3°109.9°
CBSCBRCBJ110.3°111.5°
CBSCBRHBR107.2°111.3°
HBS1CBSHBS2112.5°108.8°
OALCBRCBJ107.9°108.7°
OALCBRHBR109.6°107.3°
CBROALHOAL109.5°106.8°
CBJCBRHBR110.6°108.1°
CBRCBJN114.8°112.6°
CBRCBJOAJ121.4°122.5°
NCBJOAJ123.8°124.9°
CBJNCA121.3°122.6°
CBJNHN119.4°119.3°
CANHN119.3°118.0°
NCAC107.5°107.5°
NCACB113.6°111.9°
NCAHA107.3°106.7°
CCACB106.9°110.5°
CCAHA113.9°109.0°
CACO117.3°123.1°
CACNAZ120.7°111.4°
CBCAHA107.9°111.1°
CACBCAM114.0°112.2°
CACBHB1108.0°110.0°
CACBHB2106.9°109.8°
CAMCBHB1108.0°107.8°
CAMCBHB2106.9°110.7°
CBCAMCAA117.2°124.0°
CBCAMHAM121.4°117.3°
HB1CBHB2113.1°106.2°
CAACAMHAM121.4°118.7°
CAMCAAHAA1108.9°121.6°
CAMCAAHAA2125.6°120.4°
HAA1CAAHAA2125.5°118.0°
OCNAZ122.0°125.5°
CNAZCBP131.0°121.9°
CNAZHNAZ114.5°119.0°
CBPNAZHNAZ114.5°119.1°
NAZCBPCBI106.2°105.7°
NAZCBPCAW110.4°110.0°
NAZCBPHBP114.0°108.9°
CBICBPCAW116.8°112.5°
CBICBPHBP107.2°110.0°
CBPCBIOAI118.3°122.6°
CBPCBINBB118.4°112.5°
CAWCBPHBP102.6°109.7°
CBPCAWCAT116.2°112.0°
CBPCAWHAW1107.3°110.4°
CBPCAWHAW2105.8°109.3°
CATCAWHAW1107.3°109.7°
CATCAWHAW2105.7°108.6°
CAWCATCAU110.1°112.6°
CAWCATHAT1109.3°108.9°
CAWCATHAT2109.1°110.1°
HAW1CAWHAW2114.9°106.8°
CAUCATHAT1109.2°108.4°
CAUCATHAT2109.1°109.6°
CATCAUNAY111.0°110.7°
CATCAUHAU1109.0°110.8°
CATCAUHAU2108.6°109.3°
HAT1CATHAT2110.0°107.0°
NAYCAUHAU1109.0°109.7°
NAYCAUHAU2108.6°108.7°
CAUNAYCBF122.3°127.0°
CAUNAYHNAY118.9°115.7°
HAU1CAUHAU2110.6°107.5°
CBFNAYHNAY118.9°117.3°
NAYCBFNAD120.1°117.0°
NAYCBFNAE121.3°121.2°
NADCBFNAE118.6°121.7°
CBFNADHAD1110.4°122.3°
CBFNADHAD2124.8°121.0°
CBFNAEHNAE110.4°108.6°
HAD1NADHAD2124.8°116.6°
OAICBINBB123.3°124.9°
CBINBBCBQ125.7°122.9°
CBINBBHNBB117.1°118.5°
CBQNBBHNBB117.1°118.6°
NBBCBQCAX114.5°112.2°
NBBCBQCBG111.9°107.1°
NBBCBQHBQ104.1°106.6°
CAXCBQCBG109.5°110.4°
CAXCBQHBQ106.9°111.3°
CBQCAXCBL114.3°112.8°
CBQCAXHAX1107.9°110.2°
CBQCAXHAX2106.8°110.4°
CBGCBQHBQ109.7°109.0°
CBQCBGOAG121.5°123.8°
CBQCBGNAF114.7°112.8°
OAGCBGNAF123.8°123.4°
CBGNAFHAF1109.5°118.8°
CBGNAFHAF2125.2°122.4°
HAF1NAFHAF2125.3°118.8°
CBLCAXHAX1107.9°109.7°
CBLCAXHAX2106.8°108.3°
CAXCBLCBN128.0°125.5°
CAXCBLCAR125.4°124.6°
HAX1CAXHAX2113.3°105.2°
CBNCBLCAR106.6°109.9°
CBLCBNCAQ134.0°135.2°
CBLCBNCBM106.6°106.0°
CBLCARNBC110.2°106.8°
CBLCARHAR124.9°132.7°
CAQCBNCBM119.4°118.8°
CBNCAQCAO120.0°119.2°
CBNCAQHAQ120.0°120.9°
CBNCBMCAP120.7°122.7°
CBNCBMNBC107.0°107.1°
CAOCAQHAQ120.0°119.9°
CAQCAOCAN120.3°120.8°
CAQCAOHAO119.8°119.5°
CANCAOHAO119.9°119.7°
CAOCANCAP119.9°121.1°
CAOCANHAN120.1°119.6°
CAPCANHAN120.0°119.4°
CANCAPCBM119.7°117.5°
CANCAPHAP120.2°121.0°
CBMCAPHAP120.1°121.4°
CAPCBMNBC132.3°130.2°
CBMNBCCAR109.6°110.2°
CBMNBCHNBC125.2°124.8°
CARNBCHNBC125.2°125.0°
NBCCARHAR124.9°120.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CASCABHAB1HAB2120.0°121.9°
CASCABHAB1HAB3120.0°121.9°
CASCABHAB2HAB3120.0°120.5°
CABCASOBDHAS1120.0°120.6°
CABCASOBDHAS2116.1°120.6°
CABCASHAS1HAS2116.6°121.8°
CABCASOBDCBK106.2°180.0°
HAB1CABHAB2HAB3119.9°117.4°
HAB1CABCASOBD67.3°180.0°
HAB1CABCASHAS1172.7°60.4°
HAB1CABCASHAS248.8°60.5°
HAB2CABCASOBD172.7°59.1°
HAB2CABCASHAS152.7°178.7°
HAB2CABCASHAS271.2°60.4°
HAB3CABCASOBD52.7°59.1°
HAB3CABCASHAS167.3°60.4°
HAB3CABCASHAS2168.8°178.6°
OBDCASHAS1HAS2116.6°118.5°
CASOBDCBKCBS158.0°179.6°
CASOBDCBKOAK24.4°0.0°
HAS1CASOBDCBK133.8°59.4°
HAS2CASOBDCBK9.9°59.4°
OBDCBKCBSOAK177.6°179.6°
OBDCBKCBSCBR48.5°178.2°
OBDCBKCBSHBS171.5°60.4°
OBDCBKCBSHBS2166.8°56.6°
CBKCBSCBRHBS1120.0°119.5°
CBKCBSCBRHBS2118.3°120.2°
CBKCBSHBS1HBS2118.4°116.3°
CBKCBSCBROAL50.0°61.0°
CBKCBSCBRCBJ169.7°59.5°
CBKCBSCBRHBR69.8°179.8°
OAKCBKCBSCBR133.9°1.4°
OAKCBKCBSHBS1106.1°120.0°
OAKCBKCBSHBS215.6°123.1°
CBRCBSHBS1HBS2118.4°121.2°
CBSCBROALCBJ121.1°122.2°
CBSCBROALHBR118.3°121.2°
CBSCBRCBJHBR118.4°122.6°
CBSCBROALHOAL54.8°9.8°
CBSCBRCBJN121.4°61.7°
CBSCBRCBJOAJ59.3°117.4°
HBS1CBSCBROAL170.0°179.5°
HBS1CBSCBRCBJ70.2°60.0°
HBS1CBSCBRHBR50.2°60.7°
HBS2CBSCBROAL68.3°59.2°
HBS2CBSCBRCBJ51.4°179.7°
HBS2CBSCBRHBR171.9°59.6°
OALCBRCBJHBR119.8°116.2°
OALCBRCBJN116.8°177.1°
OALCBRCBJOAJ62.5°3.8°
CBJCBROALHOAL66.4°131.9°
CBRCBJNOAJ179.2°179.1°
CBRCBJNCA178.1°179.1°
CBRCBJNHN1.9°1.6°
HBRCBROALHOAL173.1°111.4°
HBRCBRCBJN3.1°60.9°
HBRCBRCBJOAJ177.7°120.0°
CBJNCAHN180.0°177.5°
CBJNCAC111.8°146.8°
CBJNCACB130.3°91.8°
CBJNCAHA11.1°29.9°
OAJCBJNCA1.2°0.0°
OAJCBJNHN178.8°177.5°
NCACCB122.2°122.4°
NCACHA118.7°115.3°
NCACBHA118.8°119.1°
NCACBCAM11.3°60.8°
NCACBHB1108.7°179.2°
NCACBHB2129.2°62.7°
NCACO72.4°4.7°
NCACNAZ108.7°173.2°
HNNCAC68.2°35.7°
HNNCACB49.7°85.7°
HNNCAHA168.9°152.5°
CCACBHA122.9°121.1°
CCACBCAM129.6°58.9°
CCACBHB19.6°61.0°
CCACBHB2112.5°177.5°
CACONAZ178.9°177.6°
CACNAZCBP2.7°177.8°
CACNAZHNAZ177.4°2.2°
CACBCAMHB1120.0°121.2°
CACBCAMHB2118.0°123.1°
CACBHB1HB2118.1°118.8°
CACBCAMCAA124.3°118.8°
CACBCAMHAM55.6°61.9°
CBCACO49.8°117.6°
CBCACNAZ129.1°64.5°
HACACBCAM107.5°179.9°
HACACBHB1132.5°60.1°
HACACBHB210.4°56.4°
HACACO168.9°120.0°
HACACNAZ10.0°57.9°
CAMCBHB1HB2118.1°118.6°
CBCAMCAAHAM180.0°179.3°
CBCAMCAAHAA10.0°180.0°
CBCAMCAAHAA2180.0°0.0°
HB1CBCAMCAA4.3°120.0°
HB1CBCAMHAM175.7°59.3°
HB2CBCAMCAA117.7°4.3°
HB2CBCAMHAM62.3°175.0°
CAMCAAHAA1HAA2180.0°180.0°
HAMCAMCAAHAA1180.0°0.7°
HAMCAMCAAHAA20.0°179.3°
OCNAZCBP178.5°0.1°
OCNAZHNAZ1.5°180.0°
CNAZCBPHNAZ180.0°179.9°
CNAZCBPCBI131.1°88.1°
CNAZCBPCAW101.5°150.2°
CNAZCBPHBP13.4°30.0°
NAZCBPCBICAW123.6°120.0°
NAZCBPCBIHBP122.1°117.4°
NAZCBPCAWHBP121.8°119.8°
NAZCBPCAWCAT81.6°65.0°
NAZCBPCAWHAW1158.3°57.5°
NAZCBPCAWHAW235.3°174.6°
NAZCBPCBIOAI24.3°32.6°
NAZCBPCBINBB156.0°148.8°
HNAZNAZCBPCBI48.9°91.9°
HNAZNAZCBPCAW78.6°29.7°
HNAZNAZCBPHBP166.6°150.0°
CBICBPCAWHBP116.8°122.7°
CBICBPCAWCAT39.7°177.5°
CBICBPCAWHAW180.3°60.0°
CBICBPCAWHAW2156.6°57.1°
CBPCBIOAINBB179.7°178.4°
CBPCBINBBCBQ179.9°178.6°
CBPCBINBBHNBB0.1°1.4°
CBPCAWCATHAW1120.0°122.9°
CBPCAWCATHAW2116.9°120.8°
CBPCAWHAW1HAW2117.2°118.7°
CBPCAWCATCAU124.2°177.1°
CBPCAWCATHAT1115.9°56.8°
CBPCAWCATHAT24.4°60.3°
CAWCBPCBIOAI147.9°87.5°
CAWCBPCBINBB32.5°91.2°
HBPCBPCAWCAT156.6°54.8°
HBPCBPCAWHAW136.5°177.3°
HBPCBPCAWHAW286.5°65.6°
HBPCBPCBIOAI97.8°150.0°
HBPCBPCBINBB81.8°31.3°
CATCAWHAW1HAW2117.2°117.5°
CAWCATCAUHAT1120.0°120.6°
CAWCATCAUHAT2119.7°122.9°
CAWCATHAT1HAT2119.7°119.0°
CAWCATCAUNAY158.5°62.0°
CAWCATCAUHAU138.5°60.0°
CAWCATCAUHAU282.1°178.2°
HAW1CAWCATCAU4.1°60.0°
HAW1CAWCATHAT1124.1°179.7°
HAW1CAWCATHAT2115.6°62.6°
HAW2CAWCATCAU118.9°56.3°
HAW2CAWCATHAT11.1°64.0°
HAW2CAWCATHAT2121.3°178.9°
CAUCATHAT1HAT2119.7°118.1°
CATCAUNAYHAU1120.0°122.6°
CATCAUNAYHAU2119.4°120.2°
CATCAUHAU1HAU2119.4°119.4°
CATCAUNAYCBF90.7°87.4°
CATCAUNAYHNAY89.3°92.7°
HAT1CATCAUNAY81.5°177.4°
HAT1CATCAUHAU1158.5°60.6°
HAT1CATCAUHAU237.9°57.6°
HAT2CATCAUNAY38.7°60.9°
HAT2CATCAUHAU181.2°177.1°
HAT2CATCAUHAU2158.1°58.9°
NAYCAUHAU1HAU2119.4°118.0°
CAUNAYCBFHNAY180.0°179.9°
CAUNAYCBFNAD180.0°179.9°
CAUNAYCBFNAE0.0°0.1°
HAU1CAUNAYCBF149.3°150.0°
HAU1CAUNAYHNAY30.7°29.9°
HAU2CAUNAYCBF28.7°32.8°
HAU2CAUNAYHNAY151.3°147.1°
NAYCBFNADNAE180.0°180.0°
NAYCBFNAEHNAE179.9°180.0°
NAYCBFNADHAD10.0°0.1°
NAYCBFNADHAD2180.0°180.0°
HNAYNAYCBFNAD0.1°0.0°
HNAYNAYCBFNAE180.0°180.0°
NADCBFNAEHNAE0.0°0.0°
CBFNADHAD1HAD2180.0°179.9°
NAECBFNADHAD1180.0°179.9°
NAECBFNADHAD20.0°0.1°
OAICBINBBCBQ0.3°0.0°
OAICBINBBHNBB179.7°180.0°
CBINBBCBQHNBB180.0°180.0°
CBINBBCBQCAX52.9°122.0°
CBINBBCBQCBG72.4°116.6°
CBINBBCBQHBQ169.2°0.0°
NBBCBQCAXCBG126.6°119.4°
NBBCBQCAXHBQ114.7°119.4°
NBBCBQCBGHBQ115.0°115.0°
NBBCBQCBGOAG60.9°35.0°
NBBCBQCBGNAF119.8°142.7°
NBBCBQCAXCBL144.2°59.4°
NBBCBQCAXHAX195.8°177.7°
NBBCBQCAXHAX226.4°61.9°
HNBBNBBCBQCAX127.1°58.0°
HNBBNBBCBQCBG107.6°63.4°
HNBBNBBCBQHBQ10.8°180.0°
CAXCBQCBGHBQ116.9°122.5°
CAXCBQCBGOAG67.2°87.4°
CAXCBQCBGNAF112.1°94.8°
CBQCAXCBLHAX1120.0°123.3°
CBQCAXCBLHAX2117.9°122.4°
CBQCAXHAX1HAX2118.1°119.0°
CBQCAXCBLCBN104.7°90.1°
CBQCAXCBLCAR76.3°90.0°
CBQCBGOAGNAF179.2°177.5°
CBQCBGNAFHAF1179.7°178.8°
CBQCBGNAFHAF20.3°1.2°
CBGCBQCAXCBL89.1°178.8°
CBGCBQCAXHAX130.9°58.3°
CBGCBQCAXHAX2153.0°57.6°
HBQCBQCBGOAG175.8°150.0°
HBQCBQCBGNAF4.9°27.7°
HBQCBQCAXCBL29.6°60.0°
HBQCBQCAXHAX1149.6°63.0°
HBQCBQCAXHAX288.3°178.8°
OAGCBGNAFHAF10.5°1.1°
OAGCBGNAFHAF2179.6°178.9°
CBGNAFHAF1HAF2180.0°180.0°
CBLCAXHAX1HAX2118.0°116.2°
CAXCBLCBNCAR179.2°179.9°
CAXCBLCBNCAQ0.9°0.1°
CAXCBLCBNCBM179.6°180.0°
CAXCBLCARNBC179.4°180.0°
CAXCBLCARHAR0.6°0.0°
HAX1CAXCBLCBN15.4°33.2°
HAX1CAXCBLCAR163.7°146.8°
HAX2CAXCBLCBN137.5°147.5°
HAX2CAXCBLCAR41.6°32.5°
CBLCBNCAQCBM179.5°180.0°
CBLCBNCAQCAO179.6°180.0°
CBLCBNCAQHAQ0.4°0.0°
CBLCBNCBMCAP179.9°180.0°
CBLCBNCBMNBC0.4°0.0°
CBNCBLCARNBC0.2°0.0°
CBNCBLCARHAR179.9°180.0°
CARCBLCBNCAQ179.9°180.0°
CARCBLCBNCBM0.3°0.0°
CBLCARNBCCBM0.1°0.0°
CBLCARNBCHAR180.0°180.0°
CBLCARNBCHNBC179.9°180.0°
CBNCAQCAOHAQ180.0°179.9°
CBNCAQCAOCAN0.0°0.1°
CBNCAQCAOHAO179.9°179.9°
CAQCBNCBMCAP0.3°0.0°
CAQCBNCBMNBC180.0°180.0°
CBMCBNCAQCAO0.1°0.0°
CBMCBNCAQHAQ179.9°180.0°
CBNCBMCAPCAN0.3°0.0°
CBNCBMCAPNBC179.6°180.0°
CBNCBMCAPHAP179.7°180.0°
CBNCBMNBCCAR0.3°0.0°
CBNCBMNBCHNBC179.7°180.0°
CAQCAOCANHAO180.0°179.9°
CAQCAOCANCAP0.0°0.1°
CAQCAOCANHAN180.0°180.0°
HAQCAQCAOCAN180.0°180.0°
HAQCAQCAOHAO0.1°0.1°
CAOCANCAPHAN180.0°179.9°
CAOCANCAPCBM0.1°0.1°
CAOCANCAPHAP179.9°180.0°
HAOCAOCANCAP179.9°180.0°
HAOCAOCANHAN0.0°0.1°
CANCAPCBMHAP180.0°179.9°
CANCAPCBMNBC179.9°180.0°
HANCANCAPCBM179.9°180.0°
HANCANCAPHAP0.1°0.1°
CAPCBMNBCCAR179.9°180.0°
CAPCBMNBCHNBC0.0°0.0°
HAPCAPCBMNBC0.1°0.1°
CBMNBCCARHNBC180.0°180.0°
CBMNBCCARHAR179.9°180.0°
HNBCNBCCARHAR0.1°0.0°

226262

PDB entries from 2024-10-16

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