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5AJ

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
NBHNBGdoub1.12Å1.31Å
OANCAMdoub1.21Å1.22Å
NBGNBFdoub1.12Å1.31Å
CAJCAKsing1.53Å1.51Å
CAJCAHsing1.51Å1.51Å
CAMNALsing1.35Å1.30Å
CAMCAOsing1.51Å1.52Å
CAKNALsing1.46Å1.44Å
NAGCAHdoub1.30Å1.31ÅAromatic
NAGCAEsing1.36Å1.30ÅAromatic
CBENBFsing1.47Å1.47Å
CBECBCsing1.53Å1.52Å
CAHNAIsing1.36Å1.31ÅAromatic
CAOSAPsing1.81Å1.82Å
SAPC8sing1.76Å1.68Å
CAECAFdoub1.40Å1.37ÅAromatic
CAECADsing1.41Å1.36ÅAromatic
NAICADsing1.38Å1.30ÅAromatic
CBBCBCsing1.54Å1.51Å
CBBOBIsing1.43Å1.40Å
CBBCBAsing1.55Å1.52Å
CBCOBDsing1.44Å1.39Å
CAFCAAsing1.37Å1.37ÅAromatic
OBDCAZsing1.44Å1.38Å
CADCACdoub1.39Å1.37ÅAromatic
C8N7doub1.31Å1.31ÅAromatic
C8N9sing1.37Å1.30ÅAromatic
N7C5sing1.36Å1.30ÅAromatic
CBACAZsing1.55Å1.51Å
CBAOBJsing1.43Å1.39Å
CAACABdoub1.39Å1.38ÅAromatic
CAZN9sing1.46Å1.42Å
N9C4sing1.38Å1.29ÅAromatic
CACCABsing1.38Å1.37ÅAromatic
C5C4doub1.40Å1.35ÅAromatic
C5C6sing1.41Å1.36ÅAromatic
C4N3sing1.33Å1.31ÅAromatic
N6C6sing1.39Å1.30Å
C6N1doub1.33Å1.29ÅAromatic
N3C2doub1.32Å1.29ÅAromatic
N1C2sing1.32Å1.30ÅAromatic
C2H1sing1.08Å1.08Å
CBEH3sing1.09Å1.10Å
CBEH4sing1.09Å1.10Å
CBCH5sing1.09Å1.10Å
CBBH6sing1.09Å1.10Å
OBIH7sing0.97Å0.95Å
CBAH8sing1.09Å1.10Å
OBJH9sing0.97Å0.95Å
CAZH10sing1.09Å1.10Å
N6H11sing0.97Å1.00Å
N6H12sing0.97Å1.00Å
CAOH13sing1.09Å1.10Å
CAOH14sing1.09Å1.10Å
NALH15sing0.97Å1.00Å
CAKH16sing1.09Å1.10Å
CAKH17sing1.09Å1.10Å
CAJH18sing1.09Å1.10Å
CAJH19sing1.09Å1.10Å
NAIH20sing0.97Å1.00Å
CACH21sing1.08Å1.08Å
CABH22sing1.08Å1.08Å
CAAH23sing1.08Å1.08Å
CAFH24sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
NBHNBGNBF179.6°NaN°
OANCAMNAL123.4°120.0°
OANCAMCAO122.1°120.0°
NBGNBFCBE122.0°120.0°
CAKCAJCAH112.2°109.5°
CAJCAKNAL108.5°109.5°
CAJCAKH16109.7°109.4°
CAJCAKH17109.7°109.5°
CAKCAJH18108.8°109.4°
CAKCAJH19108.8°109.5°
CAJCAHNAG126.6°124.9°
CAJCAHNAI124.4°124.9°
CAHCAJH18108.8°109.5°
CAHCAJH19108.8°109.5°
NALCAMCAO114.4°120.0°
CAMNALCAK121.9°120.0°
CAMNALH15119.1°120.0°
CAMCAOSAP115.8°109.5°
CAMCAOH13107.9°109.5°
CAMCAOH14107.8°109.4°
CAKNALH15119.1°120.0°
NALCAKH16109.7°109.5°
NALCAKH17109.7°109.5°
CAHNAGCAE107.8°109.6°
NAGCAHNAI109.0°110.1°
NAGCAECAF132.5°133.6°
NAGCAECAD107.8°106.9°
NBFCBECBC108.8°109.5°
NBFCBEH3109.6°109.5°
NBFCBEH4109.6°109.5°
CBECBCCBB110.0°109.8°
CBECBCOBD110.3°109.9°
CBCCBEH3109.7°109.4°
CBCCBEH4109.6°109.5°
CBECBCH5111.2°109.9°
CAHNAICAD108.6°107.3°
CAHNAIH20125.7°126.4°
CAOSAPC899.4°100.0°
SAPCAOH13107.9°109.5°
SAPCAOH14107.9°109.5°
SAPC8N7123.9°125.1°
SAPC8N9125.8°125.1°
CAFCAECAD119.7°119.5°
CAECAFCAA119.7°119.9°
CAECAFH24120.1°120.1°
CAECADNAI106.7°106.1°
CAECADCAC121.1°119.8°
NAICADCAC132.2°134.1°
CADNAIH20125.7°126.3°
CBCCBBOBI109.5°110.5°
CBCCBBCBA100.4°104.1°
CBBCBCOBD100.5°107.3°
CBBCBCH5111.3°110.0°
CBCCBBH6111.5°110.5°
OBICBBCBA110.2°110.5°
OBICBBH6113.2°110.4°
CBBOBIH7109.5°114.0°
CBBCBACAZ103.2°102.1°
CBBCBAOBJ108.3°110.9°
CBACBBH6111.4°110.6°
CBBCBAH8111.3°110.9°
CBCOBDCAZ104.2°107.0°
OBDCBCH5113.1°109.9°
CAFCAACAB120.4°120.7°
CAFCAAH23119.8°119.7°
CAACAFH24120.2°120.1°
OBDCAZCBA104.7°103.5°
OBDCAZN9104.6°110.7°
OBDCAZH10112.8°110.6°
CADCACCAB119.4°119.7°
CADCACH21120.3°120.2°
N7C8N9110.4°109.7°
C8N7C5107.4°109.4°
C8N9CAZ129.6°126.3°
C8N9C4106.9°107.4°
N7C5C4106.7°107.3°
N7C5C6134.4°134.5°
CAZCBAOBJ108.9°111.0°
CBACAZN9111.4°110.6°
CAZCBAH8111.3°110.9°
CBACAZH10110.7°110.6°
OBJCBAH8113.4°110.8°
CBAOBJH9109.5°114.0°
CAACABCAC119.7°120.5°
CAACABH22120.2°119.8°
CABCAAH23119.8°119.6°
CAZN9C4123.4°126.3°
N9CAZH10112.2°110.7°
N9C4C5108.6°106.2°
N9C4N3131.6°134.7°
CABCACH21120.3°120.2°
CACCABH22120.2°119.7°
C4C5C6118.8°118.2°
C5C4N3119.8°119.1°
C5C6N6123.1°120.7°
C5C6N1118.1°118.5°
C4N3C2119.8°120.7°
N6C6N1118.9°120.8°
C6N6H11109.5°120.0°
C6N6H12109.5°120.0°
C6N1C2121.7°121.2°
N3C2N1121.8°122.4°
N3C2H1119.1°118.8°
N1C2H1119.1°118.8°
H3CBEH4109.5°109.5°
H11N6H12109.5°120.0°
H13CAOH14109.5°109.5°
H16CAKH17109.4°109.4°
H18CAJH19109.4°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
NBHNBGNBFCBE79.1°160.9°
OANCAMNALCAO176.3°179.9°
OANCAMNALCAK5.3°0.1°
OANCAMCAOSAP85.7°0.0°
OANCAMCAOH13153.4°120.0°
OANCAMCAOH1435.2°120.0°
OANCAMNALH15174.7°180.0°
NBGNBFCBECBC171.1°120.1°
NBGNBFCBEH369.0°120.0°
NBGNBFCBEH451.2°0.0°
CAKCAJCAHH18120.4°120.0°
CAKCAJCAHH19120.4°120.0°
CAJCAKNALCAM74.0°180.0°
CAJCAKNALH16119.9°120.0°
CAJCAKNALH17119.8°120.1°
CAKCAJCAHNAG110.2°55.3°
CAKCAJCAHNAI71.2°125.0°
CAJCAKNALH15106.0°0.1°
CAJCAKH16H17120.4°120.0°
CAKCAJH18H19118.8°120.0°
CAHCAJCAKNAL38.7°180.0°
CAJCAHNAGNAI178.7°179.8°
CAJCAHNAGCAE179.9°179.8°
CAJCAHNAICAD179.7°180.0°
CAHCAJCAKH1681.2°60.0°
CAHCAJCAKH17158.6°59.9°
CAHCAJH18H19118.7°120.0°
CAJCAHNAIH200.3°0.0°
CAMNALCAKH15180.0°179.9°
NALCAMCAOSAP97.9°180.0°
NALCAMCAOH1323.0°60.0°
NALCAMCAOH14141.2°60.0°
CAMNALCAKH16166.2°60.1°
CAMNALCAKH1745.9°59.9°
CAOCAMNALCAK178.4°180.0°
CAMCAOSAPH13120.9°120.0°
CAMCAOSAPH14120.9°120.0°
CAMCAOSAPC898.7°180.0°
CAMCAOH13H14117.1°119.9°
CAOCAMNALH151.6°0.1°
NALCAKH16H17120.5°120.0°
NALCAKCAJH1881.7°60.0°
NALCAKCAJH19159.1°60.0°
CAHNAGCAECAF179.6°179.9°
CAHNAGCAECAD0.9°0.4°
NAGCAHNAICAD0.9°0.2°
NAGCAHCAJH1810.2°175.3°
NAGCAHCAJH19129.4°64.7°
NAGCAHNAIH20179.1°179.7°
CAENAGCAHNAI1.2°0.4°
NAGCAECAFCAD179.5°179.7°
NAGCAECADNAI0.4°0.3°
NAGCAECAFCAA179.0°179.7°
NAGCAECADCAC179.2°179.8°
NAGCAECAFH241.0°0.3°
NBFCBECBCH3119.9°120.0°
NBFCBECBCH4119.9°120.0°
NBFCBECBCCBB172.4°175.7°
NBFCBECBCOBD77.7°66.4°
NBFCBEH3H4120.3°120.0°
NBFCBECBCH548.6°54.6°
CBECBCCBBOBD116.3°119.5°
CBECBCCBBH5123.7°121.0°
CBECBCCBBOBI85.2°119.8°
CBECBCCBBCBA158.9°121.5°
CBECBCOBDH5125.2°121.0°
CBECBCOBDCAZ169.3°145.9°
CBCCBEH3H4120.3°120.0°
CBECBCCBBH640.8°2.7°
CAHNAICADCAE0.4°0.0°
CAHNAICADH20180.0°180.0°
CAHNAICADCAC179.9°180.0°
NAICAHCAJH18168.3°5.0°
NAICAHCAJH1949.2°115.0°
CAOSAPC8N721.7°0.0°
CAOSAPC8N9157.3°179.9°
SAPCAOH13H14117.2°120.1°
SAPC8N7N9179.1°179.9°
SAPC8N7C5179.4°180.0°
SAPC8N9CAZ0.8°0.0°
SAPC8N9C4179.6°180.0°
C8SAPCAOH1322.3°60.0°
C8SAPCAOH14140.5°60.0°
CAFCAECADNAI179.9°180.0°
CAECAFCAAH24180.0°180.0°
CAFCAECADCAC0.3°0.0°
CAECAFCAACAB0.7°0.0°
CAECAFCAAH23179.3°180.0°
CAECADNAICAC179.5°180.0°
CADCAECAFCAA0.5°0.0°
CAECADCACCAB0.4°0.0°
CAECADNAIH20179.7°180.0°
CAECADCACH21179.6°180.0°
CADCAECAFH24179.6°180.0°
NAICADCACCAB179.9°180.0°
NAICADCACH210.1°0.0°
CBCCBBOBICBA109.5°114.7°
CBCCBBOBIH6125.0°122.6°
CBCCBBCBAH6118.2°118.7°
CBBCBCOBDH5118.7°119.6°
CBBCBCOBDCAZ53.2°26.5°
CBCCBBCBACAZ18.4°20.9°
CBCCBBCBAOBJ96.9°139.1°
CBBCBCCBEH367.8°64.3°
CBBCBCCBEH452.5°55.7°
CBCCBBOBIH7180.0°61.5°
CBCCBBCBAH8137.8°97.3°
OBICBBCBAH6126.5°122.6°
OBICBBCBCOBD158.5°120.7°
OBICBBCBACAZ133.7°97.8°
OBICBBCBAOBJ18.4°20.5°
OBICBBCBCH538.5°1.2°
OBICBBCBAH8106.8°144.0°
CBACBBCBCOBD42.6°2.1°
CBBCBACAZOBD12.0°37.0°
CBBCBACAZOBJ114.9°118.2°
CBBCBACAZH8119.4°118.2°
CBBCBAOBJH8124.0°123.6°
CBBCBACAZN9124.6°155.5°
CBACBBCBCH577.4°117.5°
CBACBBOBIH770.5°176.2°
CBBCBAOBJH9180.0°61.4°
CBBCBACAZH10109.9°81.5°
CBCOBDCAZCBA41.0°40.1°
CBCOBDCAZN9158.3°158.6°
OBDCBCCBEH342.2°53.5°
OBDCBCCBEH4162.4°173.5°
OBDCBCCBBH675.5°116.8°
CBCOBDCAZH1079.5°78.4°
CAFCAACABH23180.0°180.0°
CAFCAACABCAC0.8°0.0°
CAFCAACABH22179.2°180.0°
OBDCAZN9C849.5°43.5°
OBDCAZCBAN9112.6°118.5°
OBDCAZCBAH10121.9°118.5°
OBDCAZCBAOBJ126.8°155.2°
OBDCAZN9H10122.6°123.0°
OBDCAZN9C4129.2°136.4°
CAZOBDCBCH565.5°93.1°
OBDCAZCBAH8107.5°81.2°
CADCACCABCAA0.7°0.0°
CADCACCABH21180.0°180.0°
CACCADNAIH200.1°0.0°
CADCACCABH22179.3°180.0°
N7C8N9CAZ179.9°180.0°
N7C8N9C41.2°0.1°
C8N7C5C41.1°0.0°
C8N7C5C6179.5°179.8°
N9C8N7C51.5°0.1°
C8N9CAZCBA63.2°70.6°
C8N9CAZC4178.6°180.0°
C8N9C4C50.5°0.1°
C8N9C4N3179.3°180.0°
C8N9CAZH10172.1°166.5°
N7C5C4N90.3°0.0°
N7C5C4C6178.7°179.8°
N7C5C4N3178.6°180.0°
N7C5C6N61.2°0.3°
N7C5C6N1178.6°179.9°
CAZCBAOBJH8124.5°123.7°
CBACAZN9H10124.7°122.9°
CBACAZN9C4118.2°109.5°
CAZCBACBBH699.8°139.6°
CAZCBAOBJH968.5°174.2°
OBJCBACAZN9120.6°86.2°
OBJCBACBBH6144.9°102.1°
OBJCBACAZH105.0°36.7°
CAACABCACH22180.0°180.0°
CAACABCACH21179.3°180.0°
CABCAACAFH24179.3°180.0°
CAZN9C4C5179.5°180.0°
CAZN9C4N31.8°0.0°
N9CAZCBAH85.1°37.4°
N9C4C5N3179.0°180.0°
N9C4C5C6179.0°179.8°
N9C4N3C2179.2°180.0°
C4N9CAZH106.5°13.4°
CACCABCAAH23179.2°180.0°
C4C5C6N6179.5°180.0°
C4C5C6N10.4°0.2°
C5C4N3C20.5°0.1°
C6C5C4N30.1°0.2°
C5C6N6N1179.9°179.8°
C5C6N1C20.4°0.1°
C5C6N6H11179.8°0.0°
C5C6N6H1260.1°180.0°
C4N3C2N10.6°0.4°
C4N3C2H1179.5°180.0°
N6C6N1C2179.5°179.7°
C6N6H11H12120.0°180.0°
C6N1C2N30.1°0.4°
C6N1C2H1179.9°180.0°
N1C6N6H110.0°179.8°
N1C6N6H12120.0°0.2°
N3C2N1H1180.0°179.6°
H3CBECBCH5168.5°174.5°
H4CBECBCH571.3°65.4°
H5CBCCBBH6164.5°123.7°
H6CBBOBIH754.9°61.1°
H6CBBCBAH819.7°21.4°
H8CBAOBJH956.0°62.2°
H8CBACAZH10130.7°160.3°
H15NALCAKH1613.9°120.0°
H15NALCAKH17134.1°120.0°
H16CAKCAJH18158.4°180.0°
H16CAKCAJH1939.2°60.0°
H17CAKCAJH1838.2°60.1°
H17CAKCAJH1981.0°179.9°
H21CACCABH220.7°0.0°
H22CABCAAH230.8°0.0°
H23CAACAFH240.7°0.0°

227344

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