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S5I

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CAACABsing1.53Å1.55Å
N1C6doub1.32Å1.35ÅAromatic
N1C2sing1.33Å1.36ÅAromatic
C6C5sing1.40Å1.38ÅAromatic
CABSACsing1.81Å1.83Å
NARC2sing1.38Å1.43Å
NARCAOsing1.40Å1.42Å
NBECBCsing1.35Å1.42Å
C2N3doub1.33Å1.34ÅAromatic
CAGCAHsing1.53Å1.54Å
CAGNAFsing1.47Å1.46Å
CAHNAIsing1.47Å1.46Å
C5CBCsing1.47Å1.54Å
C5C4doub1.41Å1.36ÅAromatic
CANCAOdoub1.39Å1.31ÅAromatic
CANCAMsing1.38Å1.51ÅAromatic
CBCOBDdoub1.22Å1.22Å
CAOCAPsing1.39Å1.51ÅAromatic
CBACAZsing1.53Å1.51Å
CBACBBsing1.53Å1.55Å
CAMCALdoub1.39Å1.33ÅAromatic
N3C4sing1.33Å1.32ÅAromatic
C4NAYsing1.38Å1.45Å
CAPCAQdoub1.38Å1.33ÅAromatic
CALCAQsing1.39Å1.51ÅAromatic
CALNAIsing1.40Å1.45Å
NAYCAZsing1.46Å1.47Å
NAICAJsing1.47Å1.47Å
NAFSACsing1.66Å1.73Å
NAFCAKsing1.47Å1.47Å
SACOAEdoub1.42Å1.47Å
SACOADdoub1.42Å1.47Å
CAZCBBsing1.53Å1.52Å
CAJCAKsing1.53Å1.55Å
C6H6sing1.08Å1.08Å
CAAHACsing1.09Å1.10Å
CAAHAAsing1.09Å1.10Å
CAAHABsing1.09Å1.10Å
CABHADsing1.09Å1.10Å
CABHAEsing1.09Å1.10Å
CAGHAHsing1.09Å1.10Å
CAGHAGsing1.09Å1.10Å
CAHHAIsing1.09Å1.10Å
CAHHAJsing1.09Å1.10Å
CAJHAKsing1.09Å1.10Å
CAJHALsing1.09Å1.10Å
CAKHANsing1.09Å1.10Å
CAKHAMsing1.09Å1.10Å
CAMHAOsing1.08Å1.08Å
CANHAPsing1.08Å1.08Å
CAPHAQsing1.08Å1.08Å
CAQHARsing1.08Å1.08Å
CAZHAZsing1.09Å1.10Å
CBAHBAsing1.09Å1.10Å
CBAH6Lsing1.09Å1.10Å
CBBHBBsing1.09Å1.10Å
CBBH6Msing1.09Å1.10Å
NARH6Nsing0.97Å1.00Å
NAYHAYsing0.97Å1.00Å
NBEHBEsing0.97Å1.00Å
NBEH6Osing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CAACABSAC110.7°109.5°
CABCAAHAC109.5°109.4°
CABCAAHAA109.5°109.5°
CABCAAHAB109.5°109.5°
CAACABHAD109.2°109.5°
CAACABHAE109.1°109.5°
C6N1C2118.2°121.1°
N1C6C5119.1°119.1°
N1C6H6120.5°120.5°
N1C2NAR112.9°119.0°
N1C2N3122.9°122.0°
C6C5CBC119.7°121.0°
C6C5C4120.0°118.1°
C5C6H6120.4°120.4°
CABSACNAF110.2°104.5°
CABSACOAE112.8°110.6°
CABSACOAD111.5°110.6°
SACCABHAD109.2°109.5°
SACCABHAE109.2°109.5°
C2NARCAO127.8°120.0°
NARC2N3124.1°119.0°
C2NARH6N116.1°120.0°
NARCAOCAN112.8°120.0°
NARCAOCAP122.1°120.0°
CAONARH6N116.1°120.0°
NBECBCC5117.0°120.0°
NBECBCOBD120.2°120.0°
CBCNBEHBE120.0°120.0°
CBCNBEH6O120.0°120.0°
C2N3C4118.8°120.8°
CAHCAGNAF111.6°108.6°
CAGCAHNAI109.4°109.3°
CAHCAGHAH108.9°109.6°
CAHCAGHAG109.0°109.6°
CAGCAHHAI109.5°109.5°
CAGCAHHAJ109.5°109.5°
CAGNAFSAC119.0°120.9°
CAGNAFCAK120.3°118.2°
NAFCAGHAH109.0°109.7°
NAFCAGHAG108.9°109.6°
CAHNAICAL114.6°111.0°
CAHNAICAJ122.1°111.3°
NAICAHHAI109.5°109.5°
NAICAHHAJ109.5°109.5°
CBCC5C4120.3°120.9°
C5CBCOBD122.8°120.0°
C5C4N3120.9°118.8°
C5C4NAY123.9°120.6°
CAOCANCAM117.6°120.0°
CANCAOCAP125.1°120.0°
CAOCANHAP121.2°120.0°
CANCAMCAL118.1°120.0°
CANCAMHAO121.0°120.0°
CAMCANHAP121.2°120.0°
CAOCAPCAQ117.3°120.0°
CAOCAPHAQ121.4°120.0°
CAZCBACBB59.6°60.0°
CBACAZNAY111.7°117.5°
CBACAZCBB61.5°60.0°
CBACAZHAZ117.4°117.5°
CAZCBAHBA120.1°117.5°
CAZCBAH6L120.1°117.5°
CBACBBCAZ58.9°60.0°
CBBCBAHBA120.1°117.5°
CBBCBAH6L120.1°117.5°
CBACBBHBB120.2°117.5°
CBACBBH6M120.2°117.6°
CAMCALCAQ123.5°120.0°
CAMCALNAI118.1°120.0°
CALCAMHAO121.0°120.0°
N3C4NAY115.1°120.6°
C4NAYCAZ116.4°120.0°
C4NAYHAY107.7°120.0°
CAPCAQCAL118.3°120.0°
CAQCAPHAQ121.4°120.0°
CAPCAQHAR120.8°120.0°
CAQCALNAI118.1°120.0°
CALCAQHAR120.9°120.0°
CALNAICAJ123.3°111.0°
NAYCAZCBB117.8°117.5°
NAYCAZHAZ118.4°115.6°
CAZNAYHAY107.7°120.0°
NAICAJCAK109.2°109.4°
NAICAJHAK109.5°109.5°
NAICAJHAL109.6°109.5°
SACNAFCAK120.6°120.8°
NAFSACOAE110.2°104.3°
NAFSACOAD110.7°104.2°
NAFCAKCAJ110.6°108.5°
NAFCAKHAN109.2°109.7°
NAFCAKHAM109.2°109.8°
OAESACOAD101.1°121.1°
CBBCAZHAZ117.2°117.4°
CAZCBBHBB120.2°117.5°
CAZCBBH6M120.2°117.5°
CAKCAJHAK109.5°109.5°
CAKCAJHAL109.5°109.5°
CAJCAKHAN109.2°109.6°
CAJCAKHAM109.2°109.6°
HACCAAHAA109.5°109.5°
HACCAAHAB109.5°109.5°
HAACAAHAB109.5°109.5°
HADCABHAE109.5°109.5°
HAHCAGHAG109.4°109.7°
HAICAHHAJ109.5°109.5°
HAKCAJHAL109.4°109.5°
HANCAKHAM109.5°109.6°
HBACBAH6L109.4°115.6°
HBBCBBH6M109.5°115.5°
HBENBEH6O120.0°120.1°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
CAACABSACHAD120.2°120.0°
CAACABSACHAE120.2°120.0°
CAACABSACNAF72.1°180.0°
CAACABSACOAE164.2°68.4°
CAACABSACOAD51.2°68.4°
CABCAAHACHAA120.0°120.0°
CABCAAHACHAB120.0°120.0°
CABCAAHAAHAB120.0°120.0°
CAACABHADHAE119.4°120.0°
N1C6C5H6180.0°180.0°
C6N1C2NAR179.6°179.9°
C6N1C2N33.9°0.2°
N1C6C5CBC179.9°180.0°
N1C6C5C42.3°0.0°
C2N1C6C53.2°0.0°
N1C2NARN3175.6°179.8°
N1C2NARCAO179.4°5.3°
N1C2N3C43.5°0.5°
C2N1C6H6176.7°180.0°
N1C2NARH6N0.6°174.8°
C6C5CBCNBE11.6°5.8°
C6C5CBCC4177.7°180.0°
C6C5CBCOBD167.7°174.3°
C6C5C4N31.9°0.3°
C6C5C4NAY179.7°180.0°
CABSACNAFCAG4.4°90.0°
CABSACNAFOAE125.2°116.1°
CABSACNAFOAD123.8°116.1°
CABSACNAFCAK171.5°90.0°
CABSACOAEOAD119.2°131.6°
SACCABCAAHAC180.0°180.0°
SACCABCAAHAA60.0°60.0°
SACCABCAAHAB60.0°60.0°
SACCABHADHAE119.4°120.0°
C2NARCAOH6N180.0°180.0°
C2NARCAOCAN177.2°33.1°
C2NARCAOCAP0.4°146.9°
NARC2N3C4178.7°179.7°
CAONARC2N33.7°174.6°
NARCAOCANCAP177.5°179.9°
NARCAOCANCAM179.1°180.0°
NARCAOCAPCAQ179.9°180.0°
NARCAOCANHAP0.9°0.1°
NARCAOCAPHAQ0.1°0.0°
NBECBCC5OBD179.3°180.0°
NBECBCC5C4170.7°174.2°
CBCNBEHBEH6O180.0°180.0°
C2N3C4C52.4°0.5°
C2N3C4NAY179.0°179.8°
N3C2NARH6N176.3°5.4°
CAHCAGNAFHAH120.3°119.8°
CAHCAGNAFHAG120.4°119.7°
CAGCAHNAIHAI120.0°119.9°
CAGCAHNAIHAJ120.0°119.9°
CAGCAHNAICAL150.0°172.7°
CAGCAHNAICAJ27.5°63.1°
CAHCAGNAFSAC151.3°128.8°
CAHCAGNAFCAK24.6°51.2°
CAHCAGHAHHAG119.0°120.5°
CAGCAHHAIHAJ120.1°120.0°
NAFCAGCAHNAI52.6°53.8°
CAGNAFSACCAK175.9°180.0°
CAGNAFSACOAE120.8°153.9°
CAGNAFSACOAD128.2°26.1°
CAGNAFCAKCAJ28.6°51.1°
NAFCAGHAHHAG119.0°120.5°
NAFCAGCAHHAI172.6°66.1°
NAFCAGCAHHAJ67.3°173.8°
CAGNAFCAKHAN91.6°170.9°
CAGNAFCAKHAM148.7°68.6°
CAHNAICALCAM41.2°0.2°
CAHNAICALCAQ132.7°180.0°
CAHNAICALCAJ177.5°124.3°
CAHNAICAJCAK24.4°63.1°
NAICAHCAGHAH173.0°65.9°
NAICAHCAGHAG67.7°173.6°
NAICAHHAIHAJ120.0°120.1°
CAHNAICAJHAK95.5°176.9°
CAHNAICAJHAL144.4°56.9°
CBCC5C4N3179.6°179.8°
CBCC5C4NAY1.9°0.1°
CBCC5C6H60.1°0.0°
C5CBCNBEHBE179.3°0.0°
C5CBCNBEH6O0.7°180.0°
C4C5CBCOBD10.1°5.7°
C5C4N3NAY178.6°179.7°
C5C4NAYCAZ174.7°174.8°
C4C5C6H6177.7°180.0°
C5C4NAYHAY64.3°5.2°
CAOCANCAMHAP180.0°179.9°
CAOCANCAMCAL4.4°0.0°
CANCAOCAPCAQ2.6°0.1°
CAOCANCAMHAO175.5°180.0°
CANCAOCAPHAQ177.4°180.0°
CANCAONARH6N2.8°146.8°
CAMCANCAOCAP3.4°0.1°
CANCAMCALHAO180.0°180.0°
CANCAMCALCAQ4.7°0.0°
CANCAMCALNAI178.3°179.8°
OBDCBCNBEHBE0.0°180.0°
OBDCBCNBEH6O180.0°0.0°
CAOCAPCAQHAQ180.0°179.9°
CAOCAPCAQCAL2.4°0.0°
CAPCAOCANHAP176.6°180.0°
CAOCAPCAQHAR177.6°179.7°
CAPCAONARH6N179.5°33.1°
CAZCBACBBHBA109.3°107.5°
CAZCBACBBH6L109.4°107.5°
CBACAZNAYC498.0°136.4°
CBACAZNAYCBB68.3°68.6°
CBACAZNAYHAZ141.1°145.7°
CBACAZCBBHAZ108.1°107.5°
CAZCBAHBAH6L145.0°145.7°
CAZCBACBBHBB109.2°107.5°
CAZCBACBBH6M109.2°107.5°
CBACAZNAYHAY23.0°43.6°
CBBCBAHBAH6L145.0°145.7°
CBACBBHBBH6M145.3°145.7°
CAMCALCAQCAP3.9°0.0°
CAMCALCAQNAI173.5°179.8°
CAMCALNAICAJ141.4°124.5°
CALCAMCANHAP175.6°180.0°
CAMCALCAQHAR176.1°179.7°
N3C4NAYCAZ3.9°5.5°
N3C4NAYHAY117.1°174.5°
C4NAYCAZHAY121.0°180.0°
C4NAYCAZCBB166.3°155.0°
C4NAYCAZHAZ43.1°9.3°
CAPCAQCALHAR180.0°179.7°
CAPCAQCALNAI177.5°179.8°
CAQCALNAICAJ44.7°55.7°
CAQCALCAMHAO175.3°179.9°
CALCAQCAPHAQ177.6°180.0°
CALNAICAJCAK158.3°172.7°
CALNAICAHHAI30.0°67.3°
CALNAICAHHAJ90.0°52.8°
CALNAICAJHAK81.7°52.8°
CALNAICAJHAL38.3°67.3°
NAICALCAMHAO1.7°0.3°
NAICALCAQHAR2.6°0.1°
NAYCAZCBBHAZ151.0°145.0°
NAYCAZCBAHBA139.9°145.0°
NAYCAZCBAH6L1.4°0.0°
NAYCAZCBBHBB149.9°0.0°
NAYCAZCBBH6M8.3°145.0°
NAICAJCAKNAF52.7°53.8°
NAICAJCAKHAK120.0°120.0°
NAICAJCAKHAL120.0°120.0°
CAJNAICAHHAI147.5°56.8°
CAJNAICAHHAJ92.5°176.9°
NAICAJHAKHAL120.1°120.1°
NAICAJCAKHAN67.5°173.6°
NAICAJCAKHAM172.8°66.1°
NAFSACOAEOAD117.1°116.7°
SACNAFCAKCAJ155.6°128.8°
NAFSACCABHAD167.7°60.0°
NAFSACCABHAE48.0°60.0°
SACNAFCAGHAH30.9°111.5°
SACNAFCAGHAG88.4°9.1°
SACNAFCAKHAN84.3°9.1°
SACNAFCAKHAM35.4°111.4°
CAKNAFSACOAE63.4°26.1°
CAKNAFSACOAD47.7°153.9°
NAFCAKCAJHAN120.1°119.8°
NAFCAKCAJHAM120.1°119.9°
CAKNAFCAGHAH145.0°68.6°
CAKNAFCAGHAG95.7°170.9°
NAFCAKCAJHAK67.3°173.8°
NAFCAKCAJHAL172.7°66.2°
NAFCAKHANHAM119.5°120.6°
OAESACCABHAD44.0°51.6°
OAESACCABHAE75.7°171.6°
OADSACCABHAD69.0°171.6°
OADSACCABHAE171.3°51.6°
CAZCBBHBBH6M145.4°145.7°
CBBCAZNAYHAY45.3°25.0°
CAKCAJHAKHAL120.1°120.0°
CAJCAKHANHAM119.5°120.3°
HACCAAHAAHAB120.0°120.0°
HACCAACABHAD59.8°60.0°
HACCAACABHAE59.8°60.0°
HAACAACABHAD60.2°60.0°
HAACAACABHAE179.8°180.0°
HABCAACABHAD179.8°180.0°
HABCAACABHAE60.2°60.0°
HAHCAGCAHHAI67.1°174.1°
HAHCAGCAHHAJ53.0°54.0°
HAGCAGCAHHAI52.3°53.6°
HAGCAGCAHHAJ172.3°66.5°
HAKCAJCAKHAN172.6°66.5°
HAKCAJCAKHAM52.9°53.9°
HALCAJCAKHAN52.5°53.6°
HALCAJCAKHAM67.2°173.9°
HAOCAMCANHAP4.5°0.1°
HAQCAPCAQHAR2.4°0.3°
HAZCAZCBAHBA1.6°0.1°
HAZCAZCBAH6L142.9°145.1°
HAZCAZCBBHBB1.1°145.0°
HAZCAZCBBH6M142.8°0.1°
HAZCAZNAYHAY164.1°170.6°
HBACBACBBHBB0.2°145.0°
HBACBACBBH6M141.5°0.0°
H6LCBACBBHBB141.5°0.0°
H6LCBACBBH6M0.2°145.0°

222624

PDB entries from 2024-07-17

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