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AQG

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C8N7sing1.35Å1.34ÅAromatic
C8N9doub1.30Å1.33ÅAromatic
N7C5sing1.38Å1.37ÅAromatic
CAJCANsing1.53Å1.53Å
CAJCAIsing1.53Å1.53Å
CANCBDsing1.53Å1.53Å
N9C4sing1.35Å1.37ÅAromatic
C5C4doub1.40Å1.38ÅAromatic
C5C6sing1.39Å1.43ÅAromatic
CAICAKsing1.53Å1.52Å
O6C6sing1.35Å1.43Å
O6CAPsing1.43Å1.42Å
C4N3sing1.34Å1.37ÅAromatic
C6N1doub1.33Å1.34ÅAromatic
CBDCAPsing1.53Å1.55Å
CBDCAOsing1.53Å1.53Å
CAKCAOsing1.53Å1.53Å
N3C2doub1.32Å1.33ÅAromatic
N1C2sing1.33Å1.34ÅAromatic
C2N2sing1.39Å1.48Å
N2CAXsing1.39Å1.48Å
CAECAXdoub1.39Å1.40ÅAromatic
CAECAGsing1.38Å1.40ÅAromatic
CAXCADsing1.39Å1.39ÅAromatic
CAGCAYdoub1.40Å1.39ÅAromatic
CADCAFdoub1.38Å1.39ÅAromatic
CAYCAFsing1.40Å1.40ÅAromatic
CAYCAWsing1.48Å1.56Å
OACCAWdoub1.22Å1.18Å
CAWNBEsing1.35Å1.49Å
NBECALsing1.47Å1.47Å
NBECAMsing1.47Å1.48Å
CALCAAsing1.53Å1.53Å
CAMCABsing1.53Å1.54Å
C8H1sing1.08Å1.08Å
N2H2sing0.97Å1.00Å
CAAH3sing1.09Å1.10Å
CAAH4sing1.09Å1.10Å
CAAH5sing1.09Å1.10Å
CABH6sing1.09Å1.10Å
CABH7sing1.09Å1.10Å
CABH8sing1.09Å1.10Å
CADH9sing1.08Å1.08Å
CAEH10sing1.08Å1.08Å
CAFH11sing1.08Å1.08Å
CAGH12sing1.08Å1.08Å
CAIH13sing1.09Å1.10Å
CAIH14sing1.09Å1.10Å
CAJH15sing1.09Å1.10Å
CAJH16sing1.09Å1.10Å
CAKH17sing1.09Å1.10Å
CAKH18sing1.09Å1.10Å
CALH19sing1.09Å1.10Å
CALH20sing1.09Å1.10Å
CAMH21sing1.09Å1.10Å
CAMH22sing1.09Å1.10Å
CANH23sing1.09Å1.10Å
CANH24sing1.09Å1.10Å
CAOH25sing1.09Å1.10Å
CAOH26sing1.09Å1.10Å
CAPH27sing1.09Å1.10Å
CAPH28sing1.09Å1.10Å
CBDH29sing1.09Å1.10Å
N7H30sing0.97Å1.00Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
N7C8N9109.1°110.2°
C8N7C5109.3°107.1°
N7C8H1125.4°124.9°
C8N7H30125.3°126.5°
C8N9C4107.9°109.8°
N9C8H1125.4°124.9°
N7C5C4105.7°106.1°
N7C5C6135.5°135.1°
C5N7H30125.4°126.4°
CANCAJCAI113.6°109.5°
CAJCANCBD115.5°109.5°
CANCAJH15108.4°109.4°
CANCAJH16108.4°109.5°
CAJCANH23108.0°109.5°
CAJCANH24108.0°109.4°
CAJCAICAK111.1°109.5°
CAJCAIH13109.1°109.5°
CAJCAIH14109.1°109.5°
CAICAJH15108.4°109.5°
CAICAJH16108.4°109.5°
CANCBDCAP107.6°109.5°
CANCBDCAO115.0°109.5°
CBDCANH23107.9°109.5°
CBDCANH24107.9°109.5°
CANCBDH29108.9°109.5°
N9C4C5108.0°106.9°
N9C4N3133.2°134.4°
C4C5C6118.8°118.8°
C5C4N3118.8°118.7°
C5C6O6120.9°120.7°
C5C6N1118.4°118.7°
CAICAKCAO111.1°109.5°
CAKCAIH13109.1°109.5°
CAKCAIH14109.1°109.5°
CAICAKH17109.1°109.5°
CAICAKH18109.1°109.5°
C6O6CAP113.1°117.1°
O6C6N1120.7°120.6°
O6CAPCBD108.1°109.5°
O6CAPH27109.8°109.4°
O6CAPH28109.8°109.5°
C4N3C2121.2°120.4°
C6N1C2121.5°121.1°
CAPCBDCAO107.7°109.5°
CBDCAPH27109.8°109.5°
CBDCAPH28109.8°109.5°
CAPCBDH29108.7°109.5°
CBDCAOCAK113.8°109.5°
CBDCAOH25108.4°109.4°
CBDCAOH26108.4°109.5°
CAOCBDH29108.9°109.4°
CAOCAKH17109.1°109.4°
CAOCAKH18109.1°109.5°
CAKCAOH25108.4°109.5°
CAKCAOH26108.4°109.5°
N3C2N1121.2°122.3°
N3C2N2117.1°118.9°
N1C2N2121.8°118.8°
C2N2CAX127.6°119.9°
C2N2H2116.2°120.1°
N2CAXCAE123.8°119.9°
N2CAXCAD117.1°119.9°
CAXN2H2116.2°120.0°
CAXCAECAG120.0°120.1°
CAECAXCAD119.1°120.1°
CAXCAEH10120.0°120.0°
CAECAGCAY120.3°119.9°
CAGCAEH10120.0°120.0°
CAECAGH12119.8°120.0°
CAXCADCAF121.0°120.1°
CAXCADH9119.5°120.0°
CAGCAYCAF119.6°119.9°
CAGCAYCAW121.2°120.1°
CAYCAGH12119.9°120.0°
CADCAFCAY120.0°119.9°
CAFCADH9119.5°119.9°
CADCAFH11120.0°120.1°
CAFCAYCAW119.2°120.1°
CAYCAFH11120.0°120.0°
CAYCAWOAC118.7°120.0°
CAYCAWNBE122.2°120.0°
OACCAWNBE119.1°120.0°
CAWNBECAL121.8°120.0°
CAWNBECAM118.9°120.0°
CALNBECAM119.4°120.0°
NBECALCAA111.6°109.5°
NBECALH19108.9°109.5°
NBECALH20108.9°109.5°
NBECAMCAB110.8°109.4°
NBECAMH21109.1°109.5°
NBECAMH22109.1°109.5°
CALCAAH3109.5°109.5°
CALCAAH4109.5°109.5°
CALCAAH5109.4°109.5°
CAACALH19109.0°109.5°
CAACALH20108.9°109.5°
CAMCABH6109.5°109.4°
CAMCABH7109.5°109.5°
CAMCABH8109.5°109.5°
CABCAMH21109.1°109.5°
CABCAMH22109.1°109.4°
H3CAAH4109.5°109.5°
H3CAAH5109.5°109.4°
H4CAAH5109.5°109.4°
H6CABH7109.5°109.5°
H6CABH8109.5°109.5°
H7CABH8109.5°109.5°
H13CAIH14109.4°109.4°
H15CAJH16109.5°109.5°
H17CAKH18109.5°109.4°
H19CALH20109.5°109.4°
H21CAMH22109.5°109.5°
H23CANH24109.5°109.5°
H25CAOH26109.5°109.4°
H27CAPH28109.5°109.4°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
N7C8N9H1180.0°179.8°
C8N7C5H30180.0°179.8°
N7C8N9C40.0°0.4°
C8N7C5C40.0°0.0°
C8N7C5C6179.8°180.0°
N9C8N7C50.0°0.2°
C8N9C4C50.0°0.4°
C8N9C4N3180.0°179.9°
N9C8N7H30180.0°180.0°
N7C5C4N90.0°0.3°
N7C5C4C6179.9°179.9°
N7C5C6O60.2°0.0°
N7C5C4N3180.0°180.0°
N7C5C6N1180.0°180.0°
C5N7C8H1180.0°180.0°
CANCAJCAIH15120.6°119.9°
CANCAJCAIH16120.6°120.0°
CAJCANCBDH23120.9°120.0°
CAJCANCBDH24120.9°119.9°
CANCAJCAICAK36.2°60.0°
CAJCANCBDCAP166.2°180.0°
CAJCANCBDCAO46.3°60.0°
CANCAJCAIH13156.4°60.0°
CANCAJCAIH1484.1°180.0°
CANCAJH15H16118.1°120.0°
CAJCANH23H24117.3°119.9°
CAJCANCBDH2976.2°60.0°
CAICAJCANCBD17.9°60.0°
CAJCAICAKH13120.2°120.1°
CAJCAICAKH14120.3°120.0°
CAJCAICAKCAO65.4°60.0°
CAJCAIH13H14119.2°120.0°
CAICAJH15H16118.1°120.0°
CAJCAICAKH1754.9°180.0°
CAJCAICAKH18174.4°60.0°
CAICAJCANH23138.8°180.0°
CAICAJCANH24102.9°60.0°
CANCBDCAPO650.7°175.0°
CANCBDCAPCAO124.5°120.0°
CANCBDCAPH29117.7°120.1°
CANCBDCAOH29122.4°120.0°
CANCBDCAOCAK17.4°60.0°
CBDCANCAJH15138.5°60.0°
CBDCANCAJH16102.7°180.0°
CBDCANH23H24117.3°120.0°
CANCBDCAOH25138.0°60.0°
CANCBDCAOH26103.3°180.0°
CANCBDCAPH27170.5°55.0°
CANCBDCAPH2869.1°65.0°
N9C4C5N3180.0°179.8°
N9C4C5C6179.9°179.8°
N9C4N3C2179.6°179.7°
C4N9C8H1180.0°179.8°
C4C5C6O6180.0°180.0°
C4C5C6N10.2°0.0°
C5C4N3C20.4°0.0°
C4C5N7H30180.0°179.8°
C5C6O6N1179.8°180.0°
C5C6O6CAP163.2°180.0°
C6C5C4N30.1°0.0°
C5C6N1C20.4°0.0°
C6C5N7H300.1°0.2°
CAICAKCAOCBD36.6°60.0°
CAICAKCAOH17120.3°120.0°
CAICAKCAOH18120.2°120.1°
CAKCAIH13H14119.3°120.0°
CAKCAICAJH1584.4°59.9°
CAKCAICAJH16156.7°180.0°
CAICAKH17H18119.3°120.0°
CAICAKCAOH2584.1°60.0°
CAICAKCAOH26157.2°180.0°
C6O6CAPCBD110.8°180.0°
O6C6N1C2179.8°180.0°
C6O6CAPH279.0°60.0°
C6O6CAPH28129.4°60.0°
CAPO6C6N116.6°0.0°
O6CAPCBDH27119.8°120.0°
O6CAPCBDH28119.8°120.0°
O6CAPCBDCAO175.2°65.0°
O6CAPH27H28120.6°119.9°
O6CAPCBDH2967.0°54.9°
C4N3C2N10.6°0.1°
C4N3C2N2179.7°180.0°
C6N1C2N30.7°0.0°
C6N1C2N2179.7°180.0°
CAPCBDCAOH29117.6°120.0°
CAPCBDCAOCAK137.3°180.0°
CAPCBDCANH2372.9°60.0°
CAPCBDCANH2445.4°60.0°
CAPCBDCAOH25102.0°60.0°
CAPCBDCAOH2616.7°60.0°
CBDCAPH27H28120.6°120.0°
CBDCAOCAKH25120.7°120.0°
CBDCAOCAKH26120.6°120.0°
CBDCAOCAKH1783.7°180.0°
CBDCAOCAKH18156.8°60.1°
CAOCBDCANH23167.1°180.0°
CAOCBDCANH2474.6°60.0°
CBDCAOH25H26118.0°120.0°
CAOCBDCAPH2765.0°175.0°
CAOCBDCAPH2855.4°55.0°
CAOCAKCAIH13174.4°60.0°
CAOCAKCAIH1454.9°180.0°
CAOCAKH17H18119.3°120.0°
CAKCAOH25H26118.1°120.0°
CAKCAOCBDH29105.1°60.0°
N3C2N1N2179.0°180.0°
N3C2N2CAX166.4°4.7°
N3C2N2H213.6°175.3°
N1C2N2CAX14.6°175.2°
N1C2N2H2165.4°4.8°
C2N2CAXH2180.0°180.0°
C2N2CAXCAE8.3°150.3°
C2N2CAXCAD171.5°29.8°
N2CAXCAECAD179.8°179.9°
N2CAXCAECAG179.9°179.5°
N2CAXCADCAF179.8°180.0°
N2CAXCADH90.2°0.2°
N2CAXCAEH100.1°0.1°
CAXCAECAGH10180.0°179.5°
CAXCAECAGCAY0.3°0.8°
CAECAXCADCAF0.4°0.1°
CAECAXN2H2171.7°29.7°
CAECAXCADH9179.6°179.7°
CAXCAECAGH12179.7°180.0°
CAGCAECAXCAD0.1°0.6°
CAECAGCAYH12180.0°179.2°
CAECAGCAYCAF0.9°0.5°
CAECAGCAYCAW179.5°180.0°
CAXCADCAFH9180.0°179.8°
CAXCADCAFCAY1.0°0.2°
CADCAXN2H28.5°150.2°
CADCAXCAEH10179.9°180.0°
CAXCADCAFH11179.1°179.8°
CAGCAYCAFCAD1.2°0.0°
CAGCAYCAFCAW178.7°179.5°
CAGCAYCAWOAC65.5°41.2°
CAGCAYCAWNBE115.2°138.8°
CAYCAGCAEH10179.6°179.7°
CAGCAYCAFH11178.9°180.0°
CADCAFCAYH11180.0°180.0°
CADCAFCAYCAW179.9°179.5°
CAFCAYCAWOAC113.1°139.3°
CAFCAYCAWNBE66.2°40.7°
CAYCAFCADH9179.1°180.0°
CAFCAYCAGH12179.2°179.7°
CAYCAWOACNBE179.3°180.0°
CAYCAWNBECAL0.9°173.1°
CAYCAWNBECAM179.8°6.8°
CAWCAYCAFH110.2°0.5°
CAWCAYCAGH120.5°0.8°
OACCAWNBECAL179.9°6.9°
OACCAWNBECAM0.5°173.2°
CAWNBECALCAM179.3°180.0°
CAWNBECALCAA95.0°90.0°
CAWNBECAMCAB80.2°98.2°
CAWNBECALH1925.3°30.0°
CAWNBECALH20144.7°150.0°
CAWNBECAMH21159.6°21.8°
CAWNBECAMH2240.1°141.9°
NBECALCAAH19120.3°120.0°
NBECALCAAH20120.3°120.0°
CALNBECAMCAB100.5°81.8°
NBECALCAAH3180.0°60.0°
NBECALCAAH460.0°60.0°
NBECALCAAH560.0°180.0°
NBECALH19H20119.0°120.0°
CALNBECAMH2119.7°158.2°
CALNBECAMH22139.3°38.1°
CAMNBECALCAA85.7°90.0°
NBECAMCABH21120.2°120.0°
NBECAMCABH22120.2°120.0°
NBECAMCABH6180.0°171.6°
NBECAMCABH760.0°51.6°
NBECAMCABH860.0°68.4°
CAMNBECALH19154.0°150.0°
CAMNBECALH2034.6°30.1°
NBECAMH21H22119.4°120.1°
CALCAAH3H4120.0°120.1°
CALCAAH3H5120.0°120.0°
CALCAAH4H5120.0°120.0°
CAACALH19H20119.0°120.0°
CAMCABH6H7120.0°120.0°
CAMCABH6H8120.0°119.9°
CAMCABH7H8120.0°120.0°
CABCAMH21H22119.4°120.0°
H1C8N7H300.0°0.2°
H3CAAH4H5120.0°119.9°
H3CAACALH1959.7°60.0°
H3CAACALH2059.7°180.0°
H4CAACALH19179.7°180.0°
H4CAACALH2060.4°60.0°
H5CAACALH1960.3°60.0°
H5CAACALH20179.7°60.0°
H6CABH7H8120.0°120.1°
H6CABCAMH2159.8°51.6°
H6CABCAMH2259.8°68.4°
H7CABCAMH21179.8°68.4°
H7CABCAMH2260.2°171.6°
H8CABCAMH2160.2°171.6°
H8CABCAMH22179.8°51.6°
H9CADCAFH110.9°0.0°
H10CAECAGH120.4°0.5°
H13CAICAJH1535.8°180.0°
H13CAICAJH1683.0°60.0°
H13CAICAKH1765.4°59.9°
H13CAICAKH1854.1°179.9°
H14CAICAJH15155.3°60.0°
H14CAICAJH1636.5°60.0°
H14CAICAKH17175.1°60.0°
H14CAICAKH1865.4°60.0°
H15CAJCANH23100.6°60.0°
H15CAJCANH2417.7°180.0°
H16CAJCANH2318.2°59.9°
H16CAJCANH24136.5°60.0°
H17CAKCAOH25155.7°60.0°
H17CAKCAOH2636.9°60.0°
H18CAKCAOH2536.2°180.0°
H18CAKCAOH2682.6°60.0°
H23CANCBDH2944.7°60.1°
H24CANCBDH29163.0°179.9°
H25CAOCBDH2915.6°180.0°
H26CAOCBDH29134.3°60.0°
H27CAPCBDH2952.8°65.1°
H28CAPCBDH29173.2°175.0°

222624

PDB entries from 2024-07-17

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