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BK3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C2N1doub1.32Å1.33ÅAromatic
N1C6sing1.33Å1.35ÅAromatic
N3C2sing1.31Å1.31ÅAromatic
C2H2sing1.08Å1.08Å
N3C4doub1.33Å1.35ÅAromatic
NBBC4sing1.36Å1.32ÅAromatic
C4C5sing1.41Å1.38ÅAromatic
CAVC5sing1.41Å1.41ÅAromatic
C5C6doub1.41Å1.41ÅAromatic
C6NAAsing1.38Å1.33Å
NAAHNAAsing0.97Å1.00Å
NAAHNABsing0.97Å1.00Å
CAONBBsing1.47Å1.46Å
NBBNARsing1.40Å1.25ÅAromatic
NARCAVdoub1.30Å1.33ÅAromatic
CAJNASsing1.47Å1.46Å
NASCAKsing1.47Å1.49Å
NASHNASsing1.01Å1.00Å
CACCABdoub1.39Å1.41ÅAromatic
CAGCABsing1.36Å1.40ÅAromatic
CABHABsing1.08Å1.08Å
CAICACsing1.36Å1.40ÅAromatic
CACHACsing1.08Å1.08Å
CAECADsing1.39Å1.40ÅAromatic
CADCAHdoub1.36Å1.39ÅAromatic
CADHADsing1.08Å1.08Å
CAECAUdoub1.36Å1.40ÅAromatic
CAEHAEsing1.08Å1.08Å
CAWCAGdoub1.40Å1.41ÅAromatic
CAGHAGsing1.08Å1.08Å
CAHCAWsing1.41Å1.38ÅAromatic
CAHHAHsing1.08Å1.08Å
CAXCAIdoub1.40Å1.40ÅAromatic
CAIHAIsing1.08Å1.08Å
CAJCALsing1.53Å1.55Å
CAJHAJsing1.09Å1.10Å
CAJHAJAsing1.09Å1.10Å
CAKCAMsing1.53Å1.55Å
CAKHAKsing1.09Å1.10Å
CAKHAKAsing1.09Å1.10Å
CALCBAsing1.53Å1.54Å
CALHALsing1.09Å1.10Å
CALHALAsing1.09Å1.10Å
CBACAMsing1.53Å1.54Å
CAMHAMsing1.09Å1.10Å
CAMHAMAsing1.09Å1.10Å
CAVCANsing1.51Å1.52Å
CANCAUsing1.51Å1.55Å
CANHANsing1.09Å1.10Å
CANHANAsing1.09Å1.10Å
CBACAOsing1.53Å1.56Å
CAOHAOsing1.09Å1.10Å
CAOHAOAsing1.09Å1.10Å
CAUCAXsing1.41Å1.41ÅAromatic
CAXCAWsing1.42Å1.40ÅAromatic
CBAHBAsing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2N1C6120.1°121.2°
N1C2N3122.6°122.7°
N1C2H2118.7°118.6°
N1C6C5119.4°118.4°
N1C6NAA117.0°120.8°
N3C2H2118.7°118.7°
C2N3C4119.9°120.7°
N3C4NBB132.7°134.7°
N3C4C5120.8°118.8°
NBBC4C5106.4°106.5°
C4NBBCAO122.0°125.8°
C4NBBNAR113.3°108.3°
C4C5CAV104.3°107.0°
C4C5C6117.1°118.3°
CAVC5C6138.6°134.7°
C5CAVNAR107.2°108.4°
C5CAVCAN130.1°125.8°
C5C6NAA123.6°120.8°
C6NAAHNAA109.5°120.0°
C6NAAHNAB109.5°120.0°
HNAANAAHNAB109.5°120.1°
CAONBBNAR124.7°125.9°
NBBCAOCBA112.9°109.4°
NBBCAOHAO108.3°109.5°
NBBCAOHAOA108.3°109.5°
NBBNARCAV108.8°109.7°
NARCAVCAN122.7°125.8°
CAJNASCAK111.5°111.2°
CAJNASHNAS108.8°111.0°
NASCAJCAL107.5°109.5°
NASCAJHAJ110.1°109.5°
NASCAJHAJA110.1°109.5°
CAKNASHNAS108.8°111.0°
NASCAKCAM111.5°109.5°
NASCAKHAK108.8°109.5°
NASCAKHAKA108.8°109.4°
CACCABCAG118.3°120.9°
CACCABHAB120.8°119.5°
CABCACCAI119.5°121.0°
CABCACHAC120.2°119.5°
CAGCABHAB120.8°119.5°
CABCAGCAW121.6°119.7°
CABCAGHAG119.2°120.1°
CAICACHAC120.2°119.5°
CACCAICAX122.6°119.7°
CACCAIHAI118.7°120.1°
CAECADCAH119.7°121.0°
CAECADHAD120.2°119.6°
CADCAECAU121.0°121.0°
CADCAEHAE119.5°119.5°
CAHCADHAD120.1°119.5°
CADCAHCAW120.6°119.7°
CADCAHHAH119.7°120.2°
CAUCAEHAE119.5°119.6°
CAECAUCAN119.1°120.1°
CAECAUCAX118.1°119.7°
CAWCAGHAG119.2°120.2°
CAGCAWCAH120.2°121.3°
CAGCAWCAX120.1°119.4°
CAWCAHHAH119.7°120.2°
CAHCAWCAX119.7°119.4°
CAXCAIHAI118.7°120.2°
CAICAXCAU121.3°121.3°
CAICAXCAW117.8°119.4°
CALCAJHAJ110.1°109.5°
CALCAJHAJA110.1°109.4°
CAJCALCBA108.7°109.3°
CAJCALHAL109.7°109.5°
CAJCALHALA109.7°109.5°
HAJCAJHAJA108.8°109.5°
CAMCAKHAK108.8°109.5°
CAMCAKHAKA108.8°109.5°
CAKCAMCBA112.9°109.3°
CAKCAMHAM108.4°109.5°
CAKCAMHAMA108.4°109.5°
HAKCAKHAKA110.1°109.4°
CBACALHAL109.7°109.5°
CBACALHALA109.7°109.5°
CALCBACAM107.4°109.1°
CALCBACAO110.6°109.5°
CALCBAHBA110.8°109.5°
HALCALHALA109.2°109.5°
CBACAMHAM108.3°109.5°
CBACAMHAMA108.4°109.5°
CAMCBACAO111.4°109.6°
CAMCBAHBA110.0°109.6°
HAMCAMHAMA110.5°109.5°
CAVCANCAU117.8°109.5°
CAVCANHAN106.8°109.5°
CAVCANHANA106.8°109.5°
CAUCANHAN106.8°109.5°
CAUCANHANA106.8°109.5°
CANCAUCAX122.7°120.2°
HANCANHANA112.0°109.4°
CBACAOHAO108.3°109.4°
CBACAOHAOA108.4°109.5°
CAOCBAHBA106.7°109.6°
HAOCAOHAOA110.6°109.5°
CAUCAXCAW120.9°119.3°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N1C2N3H2180.0°180.0°
N1C2N3C40.2°0.0°
C2N1C6C50.6°0.0°
C2N1C6NAA179.8°180.0°
C6N1C2N30.0°0.0°
C6N1C2H2180.0°180.0°
N1C6C5C41.0°0.0°
N1C6C5CAV178.3°180.0°
N1C6C5NAA179.6°180.0°
N1C6NAAHNAA0.0°5.9°
N1C6NAAHNAB120.0°174.0°
C2N3C4NBB179.0°180.0°
C2N3C4C50.3°0.0°
H2C2N3C4179.9°180.0°
N3C4NBBC5179.4°180.0°
N3C4C5CAV179.0°180.0°
N3C4C5C60.9°0.0°
N3C4NBBCAO1.6°0.0°
N3C4NBBNAR179.8°180.0°
NBBC4C5CAV0.5°0.0°
NBBC4C5C6178.6°180.0°
C4NBBCAONAR178.4°179.9°
C4NBBNARCAV1.2°0.0°
C4NBBCAOCBA89.1°90.0°
C4NBBCAOHAO150.9°150.0°
C4NBBCAOHAOA30.9°30.0°
C4C5CAVC6177.5°180.0°
C4C5C6NAA179.4°180.0°
C5C4NBBCAO179.0°180.0°
C5C4NBBNAR0.4°0.0°
C4C5CAVNAR1.1°0.0°
C4C5CAVCAN178.9°180.0°
CAVC5C6NAA2.1°0.0°
C5CAVNARNBB1.4°0.0°
C5CAVNARCAN180.0°180.0°
C5CAVCANCAU75.8°95.1°
C5CAVCANHAN164.2°25.0°
C5CAVCANHANA44.2°144.9°
C5C6NAAHNAA179.6°174.1°
C5C6NAAHNAB59.6°6.0°
C6C5CAVNAR178.6°180.0°
C6C5CAVCAN1.4°0.1°
C6NAAHNAAHNAB120.0°179.9°
CAONBBNARCAV179.7°180.0°
NBBCAOCBACAL163.4°175.0°
NBBCAOCBACAM44.0°65.3°
NBBCAOCBAHAO120.0°120.0°
NBBCAOCBAHAOA120.0°120.0°
NBBCAOHAOHAOA118.6°120.1°
NBBCAOCBAHBA76.1°54.9°
NBBNARCAVCAN178.6°180.0°
NARNBBCAOCBA92.5°90.0°
NARNBBCAOHAO27.5°29.9°
NARNBBCAOHAOA147.5°150.0°
NARCAVCANCAU104.2°85.0°
NARCAVCANHAN15.8°155.0°
NARCAVCANHANA135.8°35.1°
CAJNASCAKHNAS120.0°124.1°
NASCAJCALHAJ120.0°120.0°
NASCAJCALHAJA120.0°120.0°
NASCAJHAJHAJA120.8°120.0°
CAJNASCAKCAM55.8°61.7°
CAJNASCAKHAK175.8°178.3°
CAJNASCAKHAKA64.2°58.3°
NASCAJCALCBA67.1°59.2°
NASCAJCALHAL173.0°179.1°
NASCAJCALHALA52.9°60.8°
CAKNASCAJCAL64.0°61.7°
CAKNASCAJHAJ56.1°58.3°
CAKNASCAJHAJA176.0°178.3°
NASCAKCAMHAK120.0°120.1°
NASCAKCAMHAKA120.0°120.0°
NASCAKHAKHAKA119.2°120.0°
NASCAKCAMCBA50.1°59.2°
NASCAKCAMHAM69.9°60.8°
NASCAKCAMHAMA170.1°179.1°
HNASNASCAJCAL56.0°62.4°
HNASNASCAJHAJ176.0°177.6°
HNASNASCAJHAJA64.0°57.7°
HNASNASCAKCAM64.2°62.4°
HNASNASCAKHAK55.8°57.6°
HNASNASCAKHAKA175.8°177.6°
CACCABCAGHAB180.0°179.7°
CABCACCAIHAC180.0°179.9°
CACCABCAGCAW0.4°0.3°
CACCABCAGHAG179.6°179.7°
CABCACCAICAX0.2°0.1°
CABCACCAIHAI179.8°180.0°
CAGCABCACCAI0.3°0.4°
CAGCABCACHAC179.7°179.8°
CABCAGCAWHAG180.0°180.0°
CABCAGCAWCAH179.1°179.9°
CABCAGCAWCAX1.3°0.0°
HABCABCACCAI179.7°179.9°
HABCABCACHAC0.3°0.1°
HABCABCAGCAW179.6°180.0°
HABCABCAGHAG0.4°0.0°
CACCAICAXHAI180.0°180.0°
CACCAICAXCAU179.2°180.0°
CACCAICAXCAW0.6°0.2°
HACCACCAICAX179.8°180.0°
HACCACCAIHAI0.2°0.1°
CAECADCAHHAD180.0°179.7°
CADCAECAUHAE180.0°179.5°
CAECADCAHCAW0.8°0.3°
CAECADCAHHAH179.2°179.8°
CADCAECAUCAN177.8°180.0°
CADCAECAUCAX1.0°0.4°
CAHCADCAECAU1.0°0.5°
CAHCADCAEHAE178.9°180.0°
CADCAHCAWCAG178.5°180.0°
CADCAHCAWHAH180.0°180.0°
CADCAHCAWCAX0.7°0.0°
HADCADCAECAU178.9°179.8°
HADCADCAEHAE1.1°0.3°
HADCADCAHCAW179.1°180.0°
HADCADCAHHAH0.8°0.0°
CAECAUCAXCAI179.0°180.0°
CAECAUCANCAV19.2°96.1°
CAECAUCANCAX178.7°179.6°
CAECAUCANHAN139.2°23.9°
CAECAUCANHANA100.8°143.9°
CAECAUCAXCAW0.8°0.2°
HAECAECAUCAN2.2°0.5°
HAECAECAUCAX179.0°179.9°
CAGCAWCAHCAX177.8°180.0°
CAGCAWCAHHAH1.5°0.0°
CAGCAWCAXCAI1.3°0.2°
CAGCAWCAXCAU178.5°180.0°
HAGCAGCAWCAH0.9°0.0°
HAGCAGCAWCAX178.7°180.0°
CAHCAWCAXCAI179.2°179.8°
CAHCAWCAXCAU0.7°0.0°
HAHCAHCAWCAX179.4°180.0°
CAICAXCAUCAN2.3°0.5°
CAICAXCAUCAW179.8°179.8°
HAICAICAXCAU0.7°0.0°
HAICAICAXCAW179.4°179.7°
CALCAJHAJHAJA120.8°120.0°
CAJCALCBAHAL120.0°120.0°
CAJCALCBAHALA120.0°119.9°
CAJCALHALHALA120.3°120.1°
CAJCALCBACAM60.4°57.6°
CAJCALCBACAO177.9°177.6°
CAJCALCBAHBA59.8°62.3°
HAJCAJCALCBA52.9°60.8°
HAJCAJCALHAL67.1°59.1°
HAJCAJCALHALA172.9°179.2°
HAJACAJCALCBA173.0°179.2°
HAJACAJCALHAL53.0°60.9°
HAJACAJCALHALA67.0°59.3°
CAMCAKHAKHAKA119.1°120.0°
CAKCAMCBACAL52.5°57.7°
CAKCAMCBAHAM120.0°120.0°
CAKCAMCBAHAMA120.0°120.0°
CAKCAMHAMHAMA118.6°120.0°
CAKCAMCBACAO173.8°177.6°
CAKCAMCBAHBA68.1°62.2°
HAKCAKCAMCBA170.1°179.2°
HAKCAKCAMHAM50.1°59.2°
HAKCAKCAMHAMA69.9°60.8°
HAKACAKCAMCBA69.9°60.8°
HAKACAKCAMHAM170.1°179.2°
HAKACAKCAMHAMA50.1°59.2°
CBACALHALHALA120.3°120.1°
CALCBACAMCAO121.3°119.9°
CALCBACAMHBA120.6°119.9°
CALCBACAMHAM67.5°62.3°
CALCBACAMHAMA172.5°177.6°
CALCBACAOHBA120.6°120.1°
CALCBACAOHAO43.4°65.0°
CALCBACAOHAOA76.7°55.0°
HALCALCBACAM179.6°177.6°
HALCALCBACAO57.9°62.5°
HALCALCBAHBA60.2°57.7°
HALACALCBACAM59.6°62.3°
HALACALCBACAO62.1°57.6°
HALACALCBAHBA179.8°177.8°
CBACAMHAMHAMA118.6°120.1°
CAMCBACAOHBA120.0°120.2°
CAMCBACAOHAO76.0°54.6°
CAMCBACAOHAOA163.9°174.7°
HAMCAMCBACAO53.8°57.6°
HAMCAMCBAHBA171.9°177.8°
HAMACAMCBACAO66.2°62.5°
HAMACAMCBAHBA51.9°57.8°
CAVCANCAUHAN120.0°120.0°
CAVCANCAUHANA120.0°120.0°
CAVCANHANHANA116.6°120.0°
CAVCANCAUCAX162.1°84.3°
CAUCANHANHANA116.6°120.0°
CANCAUCAXCAW177.9°179.8°
HANCANCAUCAX42.1°155.6°
HANACANCAUCAX77.9°35.7°
CBACAOHAOHAOA118.6°120.0°
HAOCAOCBAHBA163.9°174.9°
HAOACAOCBAHBA43.9°65.1°

222415

PDB entries from 2024-07-10

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