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DF3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OAACBBdoub1.21Å1.22Å
OABCBCdoub1.22Å1.23Å
CBMFACsing1.40Å1.30Å
CBMFADsing1.40Å1.28Å
FAECBMsing1.40Å1.33Å
CAFCAIdoub1.38Å1.39ÅAromatic
CAFCAJsing1.38Å1.39ÅAromatic
CAFHAFsing1.08Å1.08Å
CAMCAGdoub1.37Å1.39ÅAromatic
CAGCAHsing1.39Å1.39ÅAromatic
CAGHAGsing1.08Å1.08Å
CAHCANdoub1.38Å1.40ÅAromatic
CAHHAHsing1.08Å1.08Å
CAICBEsing1.40Å1.40ÅAromatic
CAIHAIsing1.08Å1.08Å
CAJCBFdoub1.38Å1.39ÅAromatic
CAJHAJsing1.08Å1.08Å
CALCAKdoub1.38Å1.39ÅAromatic
CAKCBDsing1.39Å1.38ÅAromatic
CAKHAKsing1.08Å1.08Å
CALCBGsing1.39Å1.36ÅAromatic
CALHALsing1.08Å1.08Å
CAMCBJsing1.40Å1.39ÅAromatic
CAMHAMsing1.08Å1.08Å
CBKCANsing1.39Å1.40ÅAromatic
CANHANsing1.08Å1.08Å
CBDCAOdoub1.39Å1.38ÅAromatic
CBHCAOsing1.39Å1.38ÅAromatic
CAOHAOsing1.08Å1.08Å
CBECAPdoub1.40Å1.42ÅAromatic
CBFCAPsing1.38Å1.39ÅAromatic
CAPHAPsing1.08Å1.08Å
CBICAQdoub1.35Å1.32ÅAromatic
CAQNBLsing1.38Å1.32ÅAromatic
CAQHAQsing1.08Å1.08Å
NAWCARsing1.47Å1.46Å
CAUCARsing1.53Å1.55Å
CARHARsing1.09Å1.10Å
CARHARAsing1.09Å1.10Å
OAYCASsing1.43Å1.42Å
CASCATsing1.53Å1.51Å
CASHASsing1.09Å1.10Å
CASHASAsing1.09Å1.10Å
CATOAZsing1.43Å1.43Å
CATHATsing1.09Å1.10Å
CATHATAsing1.09Å1.10Å
NBLCAUsing1.47Å1.47Å
CAUHAUsing1.09Å1.10Å
CAUHAUAsing1.09Å1.10Å
CBBCAVsing1.51Å1.49Å
CAVSBAsing1.81Å1.82Å
CAVHAVsing1.09Å1.10Å
CAVHAVAsing1.09Å1.10Å
CBCNAWsing1.35Å1.36Å
NAWHNAWsing0.97Å1.00Å
CBBNAXsing1.35Å1.31Å
CBDNAXsing1.40Å1.29Å
NAXHNAXsing0.97Å1.00Å
OAYCBGsing1.36Å1.35Å
CBHOAZsing1.36Å1.34Å
SBACBIsing1.76Å1.76Å
CBECBCsing1.48Å1.53Å
CBFCBMsing1.51Å1.53Å
CBGCBHdoub1.39Å1.39ÅAromatic
CBICBJsing1.47Å1.39ÅAromatic
CBJCBKdoub1.41Å1.38ÅAromatic
CBKNBLsing1.38Å1.33ÅAromatic
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OAACBBCAV119.4°120.0°
OAACBBNAX125.2°120.0°
OABCBCNAW125.9°120.0°
OABCBCCBE120.2°120.0°
FACCBMFAD103.3°109.4°
FACCBMFAE111.8°109.5°
FACCBMCBF112.1°109.4°
FADCBMFAE107.4°109.5°
FADCBMCBF113.0°109.5°
FAECBMCBF109.1°109.5°
CAICAFCAJ120.1°120.2°
CAICAFHAF119.9°119.9°
CAFCAICBE119.3°119.9°
CAFCAIHAI120.3°120.1°
CAJCAFHAF120.0°119.9°
CAFCAJCBF120.8°120.3°
CAFCAJHAJ119.6°119.8°
CAMCAGCAH119.8°120.5°
CAMCAGHAG120.1°119.8°
CAGCAMCBJ121.0°119.8°
CAGCAMHAM119.5°120.1°
CAHCAGHAG120.1°119.7°
CAGCAHCAN119.2°120.6°
CAGCAHHAH120.4°119.7°
CANCAHHAH120.4°119.7°
CAHCANCBK120.3°119.8°
CAHCANHAN119.8°120.1°
CBECAIHAI120.4°120.0°
CAICBECAP120.6°119.7°
CAICBECBC120.1°120.2°
CBFCAJHAJ119.6°119.9°
CAJCBFCAP119.7°120.1°
CAJCBFCBM118.0°119.9°
CALCAKCBD121.9°120.0°
CALCAKHAK119.0°120.0°
CAKCALCBG118.7°120.2°
CAKCALHAL120.6°119.9°
CBDCAKHAK119.1°120.0°
CAKCBDCAO119.8°120.0°
CAKCBDNAX119.6°120.0°
CBGCALHAL120.7°119.9°
CALCBGOAY116.0°119.3°
CALCBGCBH119.5°120.0°
CBJCAMHAM119.5°120.1°
CAMCBJCBI134.7°133.9°
CAMCBJCBK119.8°119.9°
CBKCANHAN119.8°120.2°
CANCBKCBJ119.7°119.3°
CANCBKNBL133.9°133.3°
CBDCAOCBH118.0°120.0°
CBDCAOHAO121.0°120.0°
CAOCBDNAX120.4°120.0°
CBHCAOHAO121.0°120.0°
CAOCBHOAZ117.1°119.3°
CAOCBHCBG122.1°119.9°
CBECAPCBF119.4°119.9°
CBECAPHAP120.3°120.0°
CAPCBECBC119.2°120.1°
CBFCAPHAP120.3°120.1°
CAPCBFCBM122.3°119.9°
CBICAQNBL107.4°109.7°
CBICAQHAQ126.3°125.2°
CAQCBISBA122.2°126.5°
CAQCBICBJ109.2°107.0°
NBLCAQHAQ126.3°125.1°
CAQNBLCAU122.3°125.0°
CAQNBLCBK111.5°109.9°
NAWCARCAU104.3°109.4°
NAWCARHAR111.2°109.5°
NAWCARHARA111.2°109.5°
CARNAWCBC124.6°120.0°
CARNAWHNAW117.7°120.0°
CAUCARHAR111.2°109.5°
CAUCARHARA111.2°109.5°
CARCAUNBL106.6°109.4°
CARCAUHAU110.4°109.5°
CARCAUHAUA110.4°109.5°
HARCARHARA107.7°109.5°
OAYCASCAT107.6°108.2°
OAYCASHAS110.1°109.7°
OAYCASHASA110.1°109.8°
CASOAYCBG111.4°116.7°
CATCASHAS110.1°109.8°
CATCASHASA110.1°109.7°
CASCATOAZ106.6°108.2°
CASCATHAT110.4°109.8°
CASCATHATA110.4°109.7°
HASCASHASA108.9°109.7°
OAZCATHAT110.4°109.7°
OAZCATHATA110.4°109.7°
CATOAZCBH107.3°116.7°
HATCATHATA108.5°109.7°
NBLCAUHAU110.4°109.4°
NBLCAUHAUA110.4°109.5°
CAUNBLCBK126.2°125.1°
HAUCAUHAUA108.5°109.5°
CBBCAVSBA108.4°109.5°
CBBCAVHAV109.8°109.5°
CBBCAVHAVA109.8°109.5°
CAVCBBNAX115.4°120.0°
SBACAVHAV109.8°109.5°
SBACAVHAVA109.8°109.4°
CAVSBACBI101.6°103.0°
HAVCAVHAVA109.2°109.5°
CBCNAWHNAW117.7°120.0°
NAWCBCCBE113.8°120.0°
CBBNAXCBD118.1°120.0°
CBBNAXHNAX120.9°120.0°
CBDNAXHNAX121.0°120.0°
OAYCBGCBH124.5°120.7°
OAZCBHCBG120.8°120.8°
SBACBICBJ128.6°126.5°
CBICBJCBK105.5°106.2°
CBJCBKNBL106.4°107.3°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OAACBBCAVNAX179.6°179.9°
OAACBBCAVSBA81.3°0.0°
OAACBBCAVHAV38.7°120.0°
OAACBBCAVHAVA158.7°119.9°
OAACBBNAXCBD3.3°4.6°
OAACBBNAXHNAX176.7°175.4°
OABCBCCBECAI29.1°180.0°
OABCBCCBECAP147.9°0.0°
OABCBCNAWCAR0.7°0.0°
OABCBCNAWCBE176.8°180.0°
OABCBCNAWHNAW179.4°180.0°
FACCBMFADFAE118.3°120.0°
FACCBMFADCBF121.3°119.9°
FACCBMFAECBF124.5°120.0°
FACCBMCBFCAJ66.1°120.0°
FACCBMCBFCAP114.2°60.0°
FADCBMFAECBF122.8°120.0°
FADCBMCBFCAJ177.7°120.0°
FADCBMCBFCAP2.0°60.0°
FAECBMCBFCAJ58.3°0.0°
FAECBMCBFCAP121.4°180.0°
CAICAFCAJHAF180.0°179.8°
CAFCAICBEHAI180.0°179.9°
CAICAFCAJCBF0.8°0.0°
CAICAFCAJHAJ179.2°180.0°
CAFCAICBECAP1.4°0.0°
CAFCAICBECBC178.3°180.0°
CAJCAFCAICBE0.0°0.0°
CAJCAFCAIHAI180.0°179.9°
CAFCAJCBFHAJ180.0°180.0°
CAFCAJCBFCAP0.2°0.0°
CAFCAJCBFCBM179.4°180.0°
HAFCAFCAICBE180.0°179.8°
HAFCAFCAIHAI0.0°0.3°
HAFCAFCAJCBF179.2°179.7°
HAFCAFCAJHAJ0.8°0.3°
CAMCAGCAHHAG180.0°179.8°
CAMCAGCAHCAN0.2°0.3°
CAMCAGCAHHAH179.7°179.8°
CAGCAMCBJHAM180.0°180.0°
CAGCAMCBJCBI179.9°180.0°
CAGCAMCBJCBK0.0°0.5°
CAGCAHCANHAH180.0°179.9°
CAHCAGCAMCBJ0.5°0.0°
CAHCAGCAMHAM179.5°180.0°
CAGCAHCANCBK0.6°0.0°
CAGCAHCANHAN179.4°180.0°
HAGCAGCAHCAN179.8°179.9°
HAGCAGCAHHAH0.2°0.0°
HAGCAGCAMCBJ179.5°179.8°
HAGCAGCAMHAM0.5°0.2°
CAHCANCBKHAN180.0°180.0°
CAHCANCBKCBJ1.1°0.5°
CAHCANCBKNBL179.5°179.5°
HAHCAHCANCBK179.5°180.0°
HAHCAHCANHAN0.6°0.1°
CAICBECAPCBC177.0°180.0°
CAICBECAPCBF2.0°0.0°
CAICBECAPHAP178.0°180.0°
CAICBECBCNAW153.9°0.0°
HAICAICBECAP178.7°179.9°
HAICAICBECBC1.7°0.1°
CAJCBFCAPCBE1.2°0.0°
CAJCBFCAPCBM179.6°180.0°
CAJCBFCAPHAP178.8°180.0°
HAJCAJCBFCAP179.8°179.9°
HAJCAJCBFCBM0.5°0.0°
CALCAKCBDHAK180.0°179.7°
CAKCALCBGHAL180.0°179.9°
CALCAKCBDCAO3.6°0.2°
CALCAKCBDNAX177.6°179.8°
CAKCALCBGOAY179.7°179.8°
CAKCALCBGCBH0.5°0.1°
CBDCAKCALCBG1.7°0.0°
CBDCAKCALHAL178.3°179.9°
CAKCBDCAONAX173.9°180.0°
CAKCBDCAOCBH3.3°0.5°
CAKCBDCAOHAO176.7°179.9°
CAKCBDNAXCBB22.8°35.1°
CAKCBDNAXHNAX157.2°144.9°
HAKCAKCALCBG178.3°179.7°
HAKCAKCALHAL1.7°0.3°
HAKCAKCBDCAO176.4°179.9°
HAKCAKCBDNAX2.4°0.0°
CALCBGCBHCAO0.7°0.5°
CALCBGOAYCAS172.1°162.7°
CALCBGOAYCBH179.2°179.9°
CALCBGCBHOAZ179.6°179.6°
HALCALCBGOAY0.4°0.1°
HALCALCBGCBH179.6°180.0°
CAMCBJCBKCAN0.8°0.8°
CAMCBJCBICAQ180.0°179.8°
CAMCBJCBISBA0.9°0.5°
CAMCBJCBICBK179.8°179.5°
CAMCBJCBKNBL179.7°180.0°
HAMCAMCBJCBI0.1°0.0°
HAMCAMCBJCBK180.0°179.5°
CANCBKNBLCAQ178.9°179.1°
CANCBKNBLCAU2.1°0.5°
CANCBKCBJCBI179.1°179.6°
CANCBKCBJNBL179.5°179.2°
HANCANCBKCBJ178.9°179.5°
HANCANCBKNBL0.5°0.5°
CBDCAOCBHHAO180.0°179.4°
CAOCBDNAXCBB151.1°145.0°
CAOCBDNAXHNAX28.9°35.1°
CBDCAOCBHOAZ177.8°179.4°
CBDCAOCBHCBG1.2°0.7°
CAOCBHOAZCAT151.6°162.6°
CBHCAOCBDNAX177.2°179.4°
CAOCBHCBGOAY179.8°179.5°
CAOCBHOAZCBG179.0°180.0°
HAOCAOCBDNAX2.8°0.0°
HAOCAOCBHOAZ2.2°0.0°
HAOCAOCBHCBG178.8°179.9°
CBECAPCBFHAP180.0°180.0°
CAPCBECBCNAW29.1°180.0°
CBECAPCBFCBM179.2°180.0°
CBFCAPCBECBC179.0°180.0°
HAPCAPCBECBC1.1°0.0°
HAPCAPCBFCBM0.8°0.0°
CBICAQNBLHAQ180.0°179.5°
CBICAQNBLCAU178.6°180.0°
CAQCBISBACAV89.8°0.0°
CAQCBISBACBJ179.0°179.1°
CAQCBICBJCBK0.2°0.7°
CBICAQNBLCBK0.5°0.5°
CAQNBLCAUCAR92.4°95.0°
CAQNBLCAUCBK178.9°179.5°
CAQNBLCAUHAU27.6°145.0°
CAQNBLCAUHAUA147.6°25.0°
NBLCAQCBISBA179.0°180.0°
NBLCAQCBICBJ0.2°0.7°
CAQNBLCBKCBJ0.6°0.0°
HAQCAQNBLCAU1.4°0.4°
HAQCAQCBISBA1.0°0.5°
HAQCAQCBICBJ179.8°179.7°
HAQCAQNBLCBK179.5°180.0°
NAWCARCAUHAR120.0°120.0°
NAWCARCAUHARA120.0°120.0°
NAWCARHARHARA122.1°120.1°
NAWCARCAUNBL76.1°180.0°
NAWCARCAUHAU43.9°60.0°
NAWCARCAUHAUA164.0°60.0°
CARNAWCBCHNAW180.0°180.0°
CARNAWCBCCBE177.5°180.0°
CAUCARHARHARA122.1°120.0°
CARCAUNBLHAU120.0°120.0°
CARCAUNBLHAUA120.0°120.0°
CARCAUHAUHAUA121.2°120.1°
CAUCARNAWCBC105.2°180.0°
CAUCARNAWHNAW74.8°0.0°
CARCAUNBLCBK86.5°84.5°
HARCARCAUNBL163.9°60.0°
HARCARCAUHAU76.1°59.9°
HARCARCAUHAUA43.9°180.0°
HARCARNAWCBC134.8°60.0°
HARCARNAWHNAW45.2°120.0°
HARACARCAUNBL43.9°60.0°
HARACARCAUHAU163.9°180.0°
HARACARCAUHAUA76.1°60.0°
HARACARNAWCBC14.8°60.0°
HARACARNAWHNAW165.2°120.0°
OAYCASCATHAS120.0°119.7°
OAYCASCATHASA120.0°119.7°
OAYCASHASHASA120.7°120.6°
OAYCASCATOAZ72.1°59.8°
OAYCASCATHAT167.9°59.9°
OAYCASCATHATA47.9°179.4°
CASOAYCBGCBH8.7°17.3°
CATCASHASHASA120.8°120.6°
CASCATOAZHAT120.0°119.8°
CASCATOAZHATA120.0°119.7°
CASCATHATHATA121.1°120.6°
CATCASOAYCBG41.8°46.3°
CASCATOAZCBH62.8°46.3°
HASCASCATOAZ47.9°59.9°
HASCASCATHAT72.1°179.6°
HASCASCATHATA167.9°59.8°
HASCASOAYCBG78.2°73.5°
HASACASCATOAZ167.9°179.5°
HASACASCATHAT47.9°59.8°
HASACASCATHATA72.1°60.8°
HASACASOAYCBG161.8°166.0°
OAZCATHATHATA121.2°120.6°
CATOAZCBHCBG29.5°17.3°
HATCATOAZCBH177.2°73.5°
HATACATOAZCBH57.2°165.9°
NBLCAUHAUHAUA121.2°120.0°
CAUNBLCBKCBJ178.4°179.6°
HAUCAUNBLCBK153.5°35.5°
HAUACAUNBLCBK33.5°155.5°
CBBCAVSBAHAV120.0°120.0°
CBBCAVSBAHAVA120.0°120.0°
CBBCAVHAVHAVA120.4°120.0°
CAVCBBNAXCBD176.3°175.4°
CAVCBBNAXHNAX3.7°4.7°
CBBCAVSBACBI62.8°180.0°
SBACAVHAVHAVA120.4°120.0°
SBACAVCBBNAX98.3°180.0°
CAVSBACBICBJ89.3°179.2°
HAVCAVCBBNAX141.7°60.0°
HAVCAVSBACBI177.2°60.0°
HAVACAVCBBNAX21.7°60.0°
HAVACAVSBACBI57.2°60.0°
HNAWNAWCBCCBE2.6°0.0°
CBBNAXCBDHNAX180.0°179.9°
OAYCBGCBHOAZ1.3°0.5°
SBACBICBJCBK179.3°180.0°
CBICBJCBKNBL0.4°0.4°

222415

PDB entries from 2024-07-10

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