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5A9

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
OBFCBAsing1.43Å1.42Å
NBBCAUsing1.46Å1.47Å
NBBNBGdoub1.12Å1.07Å
CBACATsing1.55Å1.51Å
CBACAZsing1.55Å1.49Å
CAUCATsing1.53Å1.52Å
OAYCAZsing1.43Å1.41Å
CATOASsing1.44Å1.40Å
NBGNBIdoub1.12Å1.09Å
CAZCARsing1.54Å1.51Å
OASCARsing1.44Å1.41Å
CARN9sing1.47Å1.46Å
SAHC8sing1.76Å1.71Å
SAHCAIsing1.81Å1.82Å
N9C8sing1.37Å1.32ÅAromatic
N9C4sing1.38Å1.32ÅAromatic
C8N7doub1.31Å1.32ÅAromatic
N3C4doub1.33Å1.33ÅAromatic
N3C2sing1.32Å1.38ÅAromatic
C4C5sing1.40Å1.32ÅAromatic
CAICAJsing1.51Å1.52Å
CAXCBEdoub1.38Å1.39ÅAromatic
CAXCAWsing1.38Å1.39ÅAromatic
CBECBDsing1.38Å1.38ÅAromatic
C2N1doub1.32Å1.38ÅAromatic
OABCAJdoub1.21Å1.22Å
N7C5sing1.36Å1.33ÅAromatic
C5C6doub1.40Å1.32ÅAromatic
CAJNAKsing1.35Å1.32Å
CAWCAVdoub1.38Å1.38ÅAromatic
CBDBRsing1.89Å1.80Å
CBDCBCdoub1.38Å1.38ÅAromatic
N1C6sing1.33Å1.32ÅAromatic
C6N6sing1.38Å1.31Å
NAKCALsing1.47Å1.45Å
CAVCBCsing1.38Å1.38ÅAromatic
CAVCAMsing1.51Å1.38Å
CALCAMsing1.53Å1.52Å
CBCH1sing1.08Å1.08Å
CBEH2sing1.08Å1.08Å
CAXH3sing1.08Å1.08Å
CAWH4sing1.08Å1.08Å
CAMH5sing1.09Å1.10Å
CAMH6sing1.09Å1.10Å
CALH7sing1.09Å1.10Å
CALH8sing1.09Å1.10Å
NAKH9sing0.97Å1.00Å
CAIH10sing1.09Å1.10Å
CAIH11sing1.09Å1.10Å
N6H12sing0.97Å1.00Å
N6H13sing0.97Å1.00Å
C2H14sing1.08Å1.08Å
CARH15sing1.09Å1.10Å
CAZH16sing1.09Å1.10Å
OAYH17sing0.97Å0.95Å
CBAH18sing1.09Å1.10Å
OBFH19sing0.97Å0.95Å
CATH20sing1.09Å1.10Å
CAUH21sing1.09Å1.10Å
CAUH22sing1.09Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
OBFCBACAT110.1°110.5°
OBFCBACAZ107.5°110.5°
OBFCBAH18113.1°110.5°
CBAOBFH19109.5°114.0°
CAUNBBNBG116.7°120.0°
NBBCAUCAT108.3°109.5°
NBBCAUH21109.8°109.5°
NBBCAUH22109.8°109.5°
NBBNBGNBI179.5°180.0°
CATCBACAZ102.3°104.1°
CBACATCAU111.2°110.4°
CBACATOAS103.0°104.8°
CATCBAH18111.6°110.5°
CBACATH20111.5°110.4°
CBACAZOAY108.2°110.6°
CBACAZCAR104.4°104.1°
CBACAZH16111.3°110.5°
CAZCBAH18111.8°110.5°
CAUCATOAS106.1°110.4°
CAUCATH20111.3°110.4°
CATCAUH21109.7°109.4°
CATCAUH22109.7°109.5°
OAYCAZCAR109.0°110.6°
OAYCAZH16112.6°110.5°
CAZOAYH17109.5°114.0°
CATOASCAR103.3°105.3°
OASCATH20113.3°110.3°
CAZCAROAS104.2°104.9°
CAZCARN9110.6°110.4°
CAZCARH15110.8°110.3°
CARCAZH16111.0°110.5°
OASCARN9106.8°110.4°
OASCARH15112.5°110.4°
CARN9C8126.0°126.3°
CARN9C4126.8°126.3°
N9CARH15111.6°110.3°
C8SAHCAI100.0°100.0°
SAHC8N9124.1°125.1°
SAHC8N7126.3°125.1°
SAHCAICAJ110.9°109.5°
SAHCAIH10109.1°109.4°
SAHCAIH11109.1°109.4°
C8N9C4107.2°107.4°
N9C8N7109.7°109.7°
N9C4N3131.1°134.8°
N9C4C5108.1°106.2°
C8N7C5106.7°109.4°
C4N3C2119.9°120.6°
N3C4C5120.8°119.1°
N3C2N1118.2°122.4°
N3C2H14120.9°118.8°
C4C5N7108.3°107.3°
C4C5C6120.0°118.2°
CAICAJOAB121.9°120.0°
CAICAJNAK115.6°120.0°
CAJCAIH10109.1°109.5°
CAJCAIH11109.1°109.5°
CBECAXCAW120.4°120.0°
CAXCBECBD119.5°120.0°
CAXCBEH2120.2°120.0°
CBECAXH3119.8°120.0°
CAXCAWCAV119.7°120.0°
CAWCAXH3119.8°120.0°
CAXCAWH4120.1°120.0°
CBECBDBR121.2°120.0°
CBECBDCBC119.9°120.0°
CBDCBEH2120.3°120.0°
C2N1C6118.6°121.2°
N1C2H14120.9°118.8°
OABCAJNAK122.5°120.0°
N7C5C6131.7°134.5°
C5C6N1122.5°118.5°
C5C6N6116.7°120.7°
CAJNAKCAL119.5°120.0°
CAJNAKH9120.2°120.0°
CAWCAVCBC119.8°120.0°
CAWCAVCAM121.1°120.0°
CAVCAWH4120.2°120.0°
BRCBDCBC118.9°120.0°
CBDCBCCAV120.6°120.0°
CBDCBCH1119.7°120.0°
N1C6N6120.8°120.8°
C6N6H12109.5°120.0°
C6N6H13109.5°120.0°
NAKCALCAM109.8°109.5°
NAKCALH7109.4°109.4°
NAKCALH8109.4°109.5°
CALNAKH9120.3°120.0°
CBCCAVCAM119.1°120.0°
CAVCBCH1119.7°120.0°
CAVCAMCAL112.1°109.5°
CAVCAMH5108.8°109.5°
CAVCAMH6108.8°109.5°
CALCAMH5108.8°109.4°
CALCAMH6108.8°109.5°
CAMCALH7109.4°109.5°
CAMCALH8109.4°109.5°
H5CAMH6109.4°109.5°
H7CALH8109.5°109.4°
H10CAIH11109.5°109.5°
H12N6H13109.4°120.0°
H21CAUH22109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
OBFCBACATCAZ114.0°118.6°
OBFCBACATH18126.4°122.7°
OBFCBACAZH18124.6°122.7°
OBFCBACATCAU97.8°98.5°
OBFCBACAZOAY9.1°0.1°
OBFCBACATOAS148.9°142.6°
OBFCBACAZCAR125.1°118.7°
OBFCBACAZH16115.1°122.7°
OBFCBACATH2027.1°23.8°
NBBCAUCATCBA167.4°175.0°
NBBCAUCATH21119.8°120.0°
NBBCAUCATH22119.8°120.0°
NBBCAUCATOAS81.2°69.6°
CAUNBBNBGNBI172.9°107.4°
NBBCAUCATH2042.4°52.7°
NBBCAUH21H22120.6°120.0°
NBGNBBCAUCAT128.8°120.0°
NBGNBBCAUH219.0°0.0°
NBGNBBCAUH22111.4°120.0°
CATCBACAZH18119.5°118.7°
CBACATCAUOAS111.3°115.4°
CBACATCAUH20125.0°122.3°
CATCBACAZOAY106.7°118.7°
CBACATOASH20120.6°118.8°
CATCBACAZCAR9.3°0.1°
CBACATOASCAR48.7°40.4°
CATCBACAZH16129.1°118.7°
CATCBAOBFH19180.0°61.4°
CBACATCAUH2172.8°55.0°
CBACATCAUH2247.6°65.0°
CAZCBACATCAU148.3°142.8°
CBACAZOAYCAR112.9°114.7°
CBACAZOAYH16123.4°122.6°
CAZCBACATOAS35.0°23.9°
CBACAZCARH16120.0°118.6°
CBACAZCAROAS19.1°23.8°
CBACAZCARN9133.5°142.8°
CBACAZCARH15102.1°95.0°
CBACAZOAYH17180.0°65.3°
CAZCBAOBFH1969.4°176.1°
CAZCBACATH2086.8°94.8°
CAUCATOASH20122.4°122.3°
CAUCATOASCAR165.7°159.3°
CAUCATCBAH1828.6°24.2°
CATCAUH21H22120.5°120.0°
OAYCAZCARH16124.6°122.6°
OAYCAZCAROAS134.5°142.7°
OAYCAZCARN9111.1°98.4°
OAYCAZCARH1513.3°23.8°
OAYCAZCBAH18133.8°122.6°
CATOASCARCAZ42.3°40.4°
CATOASCARN9159.4°159.3°
CATOASCARH1577.8°78.5°
OASCATCBAH1884.7°94.7°
OASCATCAUH2138.6°170.4°
OASCATCAUH22158.9°50.4°
CAZCAROASN9117.1°119.0°
CAZCAROASH15120.1°118.9°
CAZCARN9H15123.9°122.2°
CAZCARN9C855.4°73.5°
CAZCARN9C4124.3°106.0°
CARCAZOAYH1767.1°180.0°
CARCAZCBAH18110.3°118.6°
OASCARN9H15123.3°122.2°
OASCARN9C857.3°42.1°
OASCARN9C4122.9°138.4°
OASCARCAZH16100.9°94.7°
CAROASCATH2071.9°78.4°
CARN9C8SAH0.2°0.3°
CARN9C8C4179.8°179.6°
CARN9C8N7179.8°179.9°
CARN9C4N30.2°0.3°
CARN9C4C5179.8°179.9°
N9CARCAZH1613.5°24.2°
SAHC8N9N7180.0°179.8°
SAHC8N9C4180.0°179.8°
C8SAHCAICAJ100.5°180.0°
SAHC8N7C5180.0°180.0°
C8SAHCAIH10139.3°60.0°
C8SAHCAIH1119.7°60.0°
CAISAHC8N9155.8°179.7°
CAISAHC8N724.2°0.0°
SAHCAICAJH10120.2°120.0°
SAHCAICAJH11120.2°120.0°
SAHCAICAJOAB91.4°0.1°
SAHCAICAJNAK89.1°180.0°
SAHCAIH10H11119.4°120.0°
C8N9C4N3180.0°179.9°
C8N9C4C50.0°0.4°
N9C8N7C50.0°0.2°
C8N9CARH15179.4°164.3°
C4N9C8N70.0°0.4°
N9C4N3C5180.0°179.7°
N9C4N3C2180.0°179.7°
N9C4C5N70.0°0.2°
N9C4C5C6179.9°179.8°
C4N9CARH150.4°16.2°
C8N7C5C40.0°0.0°
C8N7C5C6179.9°180.0°
C4N3C2N10.1°0.1°
N3C4C5N7180.0°180.0°
N3C4C5C60.0°0.0°
C4N3C2H14179.9°180.0°
C2N3C4C50.1°0.0°
N3C2N1H14180.0°179.9°
N3C2N1C60.4°0.1°
C4C5N7C6179.9°180.0°
C4C5C6N10.4°0.0°
C4C5C6N6179.9°180.0°
CAICAJOABNAK179.4°179.9°
CAICAJNAKCAL179.4°180.0°
CAICAJNAKH90.6°0.1°
CAJCAIH10H11119.3°120.0°
CBECAXCAWH3180.0°179.9°
CAXCBECBDH2180.0°180.0°
CBECAXCAWCAV0.1°0.3°
CAXCBECBDBR179.9°180.0°
CAXCBECBDCBC0.0°0.1°
CBECAXCAWH4179.9°180.0°
CAWCAXCBECBD0.1°0.1°
CAXCAWCAVH4180.0°179.7°
CAXCAWCAVCBC0.5°0.5°
CAXCAWCAVCAM179.2°180.0°
CAWCAXCBEH2179.9°180.0°
CBECBDBRCBC179.9°179.9°
CBECBDCBCCAV0.3°0.3°
CBECBDCBCH1179.7°180.0°
CBDCBECAXH3179.9°180.0°
C2N1C6C50.5°0.1°
C2N1C6N6179.8°179.9°
OABCAJNAKCAL1.2°0.1°
OABCAJNAKH9178.9°180.0°
OABCAJCAIH1028.8°120.0°
OABCAJCAIH11148.4°119.9°
N7C5C6N1179.7°180.0°
N7C5C6N60.0°0.0°
C5C6N1N6179.7°180.0°
C5C6N6H12179.7°0.0°
C5C6N6H1360.3°180.0°
CAJNAKCALH9180.0°180.0°
CAJNAKCALCAM128.4°180.0°
CAJNAKCALH78.4°60.0°
CAJNAKCALH8111.5°59.9°
NAKCAJCAIH10150.7°60.1°
NAKCAJCAIH1131.1°60.0°
CAWCAVCBCCBD0.6°0.5°
CAWCAVCBCCAM178.8°179.5°
CAWCAVCAMCAL55.6°90.0°
CAWCAVCBCH1179.4°179.7°
CAVCAWCAXH3179.9°179.8°
CAWCAVCAMH5176.0°150.0°
CAWCAVCAMH664.8°30.0°
BRCBDCBCCAV179.6°179.8°
BRCBDCBCH10.5°0.0°
BRCBDCBEH20.1°0.0°
CBDCBCCAVH1180.0°179.7°
CBDCBCCAVCAM179.3°180.0°
CBCCBDCBEH2180.0°180.0°
N1C6N6H120.0°180.0°
N1C6N6H13120.0°0.0°
C6N1C2H14179.6°180.0°
C6N6H12H13120.0°180.0°
NAKCALCAMCAV33.0°180.0°
NAKCALCAMH7120.0°120.0°
NAKCALCAMH8120.1°120.0°
NAKCALCAMH587.4°60.0°
NAKCALCAMH6153.4°59.9°
NAKCALH7H8119.9°119.9°
CBCCAVCAMCAL125.6°90.4°
CBCCAVCAWH4179.6°179.8°
CBCCAVCAMH55.2°29.5°
CBCCAVCAMH6113.9°149.5°
CAVCAMCALH5120.4°120.0°
CAVCAMCALH6120.4°120.1°
CAMCAVCBCH10.7°0.2°
CAMCAVCAWH40.8°0.3°
CAVCAMH5H6118.8°120.1°
CAVCAMCALH787.0°60.0°
CAVCAMCALH8153.0°60.0°
CALCAMH5H6118.8°120.0°
CAMCALH7H8119.9°120.1°
CAMCALNAKH951.5°0.0°
H2CBECAXH30.1°0.0°
H3CAXCAWH40.1°0.1°
H5CAMCALH7152.6°180.0°
H5CAMCALH832.6°60.0°
H6CAMCALH733.4°60.1°
H6CAMCALH886.5°180.0°
H7CALNAKH9171.6°120.1°
H8CALNAKH968.5°120.0°
H15CARCAZH16137.9°146.4°
H16CAZOAYH1756.6°57.3°
H16CAZCBAH189.6°0.0°
H18CBAOBFH1954.4°61.3°
H18CBACATH20153.5°146.5°
H20CATCAUH21162.2°67.3°
H20CATCAUH2277.4°172.7°

222926

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