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JI3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C21C26doub1.39Å1.42ÅAromatic
C21C22sing1.40Å1.43ÅAromatic
C21H21sing1.09Å1.08Å
C22C23doub1.39Å1.43ÅAromatic
C22H22sing1.09Å1.08Å
C23C24sing1.40Å1.44ÅAromatic
C23CLsing1.72Å1.78Å
C24C25doub1.40Å1.43ÅAromatic
C24H24sing1.09Å1.08Å
C25C26sing1.39Å1.43ÅAromatic
C25H25sing1.09Å1.08Å
C26C12sing1.50Å1.53Å
C6N1sing1.35Å1.40ÅAromatic
C6N6sing1.42Å1.33Å
C6C5doub1.39Å1.46ÅAromatic
N6HN61sing1.00Å1.00Å
N6HN62sing1.00Å1.00Å
C5C4sing1.39Å1.46ÅAromatic
C5H5sing1.09Å1.08Å
C4C3doub1.39Å1.46ÅAromatic
C4C8sing1.49Å1.54Å
C3C2sing1.38Å1.45ÅAromatic
C3H3sing1.09Å1.08Å
C2C7sing1.50Å1.55Å
C2N1doub1.35Å1.40ÅAromatic
N1'C2'sing1.47Å1.51Å
N1'C5'sing1.47Å1.49Å
N1'HN1'sing1.02Å1.00Å
C2'C3'sing1.53Å1.59Å
C2'H2'1sing1.10Å1.10Å
C2'H2'2sing1.10Å1.10Å
C3'N8sing1.45Å1.49Å
C3'C4'sing1.53Å1.55Å
C3'H3'sing1.10Å1.10Å
C4'C7sing1.53Å1.60Å
C4'C5'sing1.53Å1.56Å
C4'H4'sing1.10Å1.10Å
C5'H5'1sing1.10Å1.10Å
C5'H5'2sing1.09Å1.10Å
C7H71sing1.09Å1.10Å
C7H72sing1.09Å1.10Å
C8H81sing1.10Å1.10Å
C8H82sing1.10Å1.10Å
C8H83sing1.10Å1.10Å
N8C9sing1.46Å1.48Å
N8HN8sing1.02Å1.00Å
C9C10sing1.52Å1.51Å
C9H91sing1.09Å1.10Å
C9H92sing1.09Å1.10Å
C10N11sing1.44Å1.48Å
C10H101sing1.09Å1.10Å
C10H102sing1.09Å1.10Å
N11C12sing1.46Å1.48Å
N11HN11sing1.03Å1.00Å
C12H121sing1.10Å1.10Å
C12H122sing1.10Å1.10Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C26C21C22119.9°119.7°
C26C21H21120.0°120.9°
C21C26C25120.5°120.7°
C21C26C12119.7°119.7°
C22C21H21120.0°119.5°
C21C22C23120.0°120.0°
C21C22H22120.0°119.2°
C23C22H22120.0°120.8°
C22C23C24119.8°120.0°
C22C23CL119.9°120.0°
C24C23CL120.3°120.0°
C23C24C25120.0°120.0°
C23C24H24120.0°120.8°
C25C24H24120.0°119.2°
C24C25C26119.7°119.6°
C24C25H25120.1°119.5°
C26C25H25120.1°120.9°
C25C26C12119.8°119.6°
C26C12N11108.1°112.0°
C26C12H121109.9°110.6°
C26C12H122110.2°111.0°
N1C6N6119.9°118.7°
N1C6C5118.7°124.0°
C6N1C2124.3°116.0°
N6C6C5121.5°117.3°
C6N6HN61109.5°118.9°
C6N6HN62109.5°118.9°
C6C5C4118.0°117.9°
C6C5H5121.0°121.4°
HN61N6HN62109.5°121.9°
C4C5H5121.0°120.7°
C5C4C3121.5°119.7°
C5C4C8120.0°120.1°
C3C4C8118.5°120.1°
C4C3C2117.3°117.6°
C4C3H3121.4°121.0°
C4C8H81109.5°110.4°
C4C8H82109.5°111.3°
C4C8H83109.5°111.3°
C2C3H3121.3°121.5°
C3C2C7121.0°119.0°
C3C2N1120.2°124.8°
C7C2N1118.8°116.2°
C2C7C4'114.0°111.5°
C2C7H71108.0°110.1°
C2C7H72106.9°110.2°
C2'N1'C5'108.7°108.0°
C2'N1'HN1'109.7°110.8°
N1'C2'C3'104.2°106.0°
N1'C2'H2'1111.3°108.3°
N1'C2'H2'2112.4°111.6°
C5'N1'HN1'109.7°110.2°
N1'C5'C4'104.2°105.3°
N1'C5'H5'1111.3°109.4°
N1'C5'H5'2112.4°111.2°
C3'C2'H2'1111.3°111.8°
C3'C2'H2'2112.4°111.3°
C2'C3'N8109.2°113.3°
C2'C3'C4'103.9°103.7°
C2'C3'H3'114.1°108.3°
H2'1C2'H2'2105.5°107.8°
N8C3'C4'112.1°115.6°
N8C3'H3'106.3°107.6°
C3'N8C9118.4°111.1°
C3'N8HN8106.6°109.4°
C4'C3'H3'111.3°108.1°
C3'C4'C7111.0°114.4°
C3'C4'C5'100.0°100.2°
C3'C4'H4'115.4°111.0°
C7C4'C5'112.0°111.7°
C7C4'H4'104.2°108.3°
C4'C7H71108.0°109.2°
C4'C7H72106.9°109.3°
C5'C4'H4'114.5°111.1°
C4'C5'H5'1111.2°110.0°
C4'C5'H5'2112.4°112.8°
H5'1C5'H5'2105.5°108.2°
H71C7H72113.1°106.5°
H81C8H82109.5°108.4°
H81C8H83109.5°108.4°
H82C8H83109.5°106.8°
C9N8HN8106.6°109.0°
N8C9C10109.6°112.2°
N8C9H91109.4°107.4°
N8C9H92109.4°107.1°
C10C9H91109.4°111.4°
C10C9H92109.4°110.1°
C9C10N11107.7°112.0°
C9C10H101110.1°110.2°
C9C10H102110.4°111.4°
H91C9H92109.6°108.5°
N11C10H101110.0°107.1°
N11C10H102110.4°107.5°
C10N11C12109.7°111.6°
C10N11HN11109.4°110.2°
H101C10H102108.1°108.5°
C12N11HN11109.4°108.3°
N11C12H121109.9°108.0°
N11C12H122110.2°107.8°
H121C12H122108.4°107.2°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C26C21C22H21180.0°179.9°
C26C21C22C230.0°0.0°
C26C21C22H22180.0°179.9°
C21C26C25C240.2°0.1°
C21C26C25C12179.4°179.9°
C21C26C25H25179.8°179.9°
C21C26C12N11102.4°89.9°
C21C26C12H12117.6°30.6°
C21C26C12H122137.1°149.5°
C21C22C23H22180.0°180.0°
C21C22C23C240.3°0.0°
C21C22C23CL179.1°180.0°
C22C21C26C250.2°0.1°
C22C21C26C12179.1°179.9°
H21C21C22C23180.0°180.0°
H21C21C22H220.0°0.0°
H21C21C26C25179.8°180.0°
H21C21C26C120.9°0.1°
C22C23C24CL179.4°180.0°
C22C23C24C250.4°0.0°
C22C23C24H24179.7°180.0°
H22C22C23C24179.7°180.0°
H22C22C23CL0.9°0.0°
C23C24C25H24180.0°180.0°
C23C24C25C260.1°0.0°
C23C24C25H25179.9°180.0°
CLC23C24C25179.1°180.0°
CLC23C24H240.9°0.0°
C24C25C26H25180.0°180.0°
C24C25C26C12179.2°179.9°
H24C24C25C26179.9°180.0°
H24C24C25H250.1°0.0°
C25C26C12N1177.0°89.9°
C25C26C12H121163.0°149.5°
C25C26C12H12243.6°30.6°
H25C25C26C120.8°0.1°
C26C12N11C10158.3°178.5°
C26C12N11H121120.0°122.1°
C26C12N11H122120.5°122.4°
C26C12N11HN1181.7°60.0°
C26C12H121H122120.5°121.2°
N1C6N6C5179.9°179.9°
N1C6N6HN6151.4°158.8°
N1C6N6HN6268.6°27.6°
N1C6C5C40.2°0.0°
N1C6C5H5179.8°179.9°
C6N1C2C30.0°0.0°
C6N1C2C7179.9°179.9°
C6N6HN61HN62120.0°173.5°
N6C6C5C4179.7°179.9°
N6C6C5H50.3°0.2°
N6C6N1C2179.8°179.9°
C5C6N6HN61128.5°21.2°
C5C6N6HN62111.5°152.5°
C6C5C4H5180.0°179.9°
C6C5C4C30.1°0.0°
C6C5C4C8180.0°179.9°
C5C6N1C20.1°0.0°
C5C4C3C8179.9°179.9°
C5C4C3C20.0°0.1°
C5C4C3H3180.0°179.9°
C5C4C8H8150.8°3.4°
C5C4C8H82170.8°117.2°
C5C4C8H8369.3°123.9°
H5C5C4C3179.9°179.9°
H5C5C4C80.0°0.2°
C4C3C2H3180.0°180.0°
C4C3C2C7180.0°179.9°
C4C3C2N10.1°0.0°
C3C4C8H81129.1°176.5°
C3C4C8H829.1°63.0°
C3C4C8H83110.9°56.0°
C8C4C3C2179.9°179.9°
C8C4C3H30.2°0.0°
C4C8H81H82120.0°122.2°
C4C8H81H83120.0°122.2°
C4C8H82H83120.0°121.6°
C3C2C7N1179.9°179.9°
C3C2C7C4'83.0°90.0°
C3C2C7H7137.0°148.7°
C3C2C7H72159.1°31.5°
H3C3C2C70.0°0.1°
H3C3C2N1179.9°179.9°
C2C7C4'C3'177.7°164.5°
C2C7C4'H71120.0°121.9°
C2C7C4'H72118.0°122.0°
C2C7C4'C5'66.9°82.6°
C2C7C4'H4'57.4°40.1°
C2C7H71H72118.1°119.4°
N1C2C7C4'97.2°90.0°
N1C2C7H71142.8°31.4°
N1C2C7H7220.8°148.6°
C2'N1'C5'HN1'120.0°121.1°
N1'C2'C3'H2'1120.0°117.9°
N1'C2'C3'H2'2121.9°121.5°
N1'C2'H2'1H2'2122.1°120.9°
N1'C2'C3'N8143.2°151.3°
N1'C2'C3'C4'23.4°25.2°
N1'C2'C3'H3'98.0°89.4°
C2'N1'C5'C4'28.9°24.5°
C2'N1'C5'H5'1148.9°93.6°
C2'N1'C5'H5'293.0°147.0°
C5'N1'C2'C3'3.5°0.6°
C5'N1'C2'H2'1116.5°119.5°
C5'N1'C2'H2'2125.4°122.0°
N1'C5'C4'C3'42.4°39.0°
N1'C5'C4'C775.2°82.6°
N1'C5'C4'H5'1120.0°117.7°
N1'C5'C4'H5'2121.9°121.4°
N1'C5'C4'H4'166.4°156.4°
N1'C5'H5'1H5'2122.2°121.2°
HN1'N1'C2'C3'116.5°120.1°
HN1'N1'C2'H2'1123.5°119.8°
HN1'N1'C2'H2'25.5°1.2°
HN1'N1'C5'C4'91.0°145.6°
HN1'N1'C5'H5'129.0°27.5°
HN1'N1'C5'H5'2147.0°91.9°
C3'C2'H2'1H2'2122.1°122.7°
C2'C3'N8C4'114.6°119.4°
C2'C3'N8H3'123.5°119.7°
C2'C3'C4'H3'123.3°114.7°
C2'C3'C4'C778.6°80.9°
C2'C3'C4'C5'39.7°38.7°
C2'C3'C4'H4'163.1°156.1°
C2'C3'N8C982.8°179.6°
C2'C3'N8HN8157.2°60.0°
H2'1C2'C3'N896.8°33.4°
H2'1C2'C3'C4'143.5°92.6°
H2'1C2'C3'H3'22.0°152.7°
H2'2C2'C3'N821.3°87.2°
H2'2C2'C3'C4'98.5°146.7°
H2'2C2'C3'H3'140.0°32.1°
N8C3'C4'H3'118.9°120.6°
N8C3'C4'C739.2°43.7°
N8C3'C4'C5'157.5°163.3°
N8C3'C4'H4'79.1°79.3°
C3'N8C9HN8120.0°120.6°
C3'N8C9C10158.7°177.3°
C3'N8C9H9138.7°60.0°
C3'N8C9H9281.4°56.4°
C3'C4'C7C5'110.8°112.9°
C3'C4'C7H4'124.9°124.4°
C3'C4'C5'H4'124.0°117.4°
C3'C4'C5'H5'1162.4°78.7°
C3'C4'C5'H5'279.6°160.4°
C3'C4'C7H7162.3°73.6°
C3'C4'C7H7259.7°42.5°
C4'C3'N8C9162.5°60.2°
C4'C3'N8HN842.6°179.5°
H3'C3'C4'C7158.1°164.3°
H3'C3'C4'C5'83.5°76.1°
H3'C3'C4'H4'39.9°41.3°
H3'C3'N8C940.7°60.7°
H3'C3'N8HN879.3°59.7°
C7C4'C5'H4'118.4°121.1°
C7C4'C5'H5'144.8°159.7°
C7C4'C5'H5'2162.8°38.9°
C4'C7H71H72118.1°117.9°
C4'C5'H5'1H5'2122.1°123.6°
C5'C4'C7H71173.1°39.3°
C5'C4'C7H7251.1°155.4°
H4'C4'C5'H5'173.6°38.6°
H4'C4'C5'H5'244.5°82.2°
H4'C4'C7H7162.6°161.9°
H4'C4'C7H72175.4°81.9°
H81C8H82H83120.0°116.7°
N8C9C10H91120.0°120.4°
N8C9C10H92119.9°119.2°
N8C9H91H92120.0°115.4°
N8C9C10N11178.9°179.1°
N8C9C10H10158.9°60.0°
N8C9C10H10260.4°60.4°
HN8N8C9C1081.3°56.7°
HN8N8C9H91158.7°179.4°
HN8N8C9H9238.6°64.2°
C10C9H91H92120.0°121.4°
C9C10N11H101120.0°120.9°
C9C10N11H102120.7°122.7°
C9C10H101H102120.7°122.2°
C9C10N11C12178.5°179.0°
C9C10N11HN1158.5°58.6°
H91C9C10N1161.1°60.5°
H91C9C10H101178.9°179.6°
H91C9C10H10259.6°60.0°
H92C9C10N1159.0°60.0°
H92C9C10H10161.0°59.1°
H92C9C10H102179.7°179.6°
N11C10H101H102120.7°115.8°
C10N11C12HN11120.0°121.5°
C10N11C12H12138.3°59.4°
C10N11C12H12281.2°56.1°
H101C10N11C1261.5°60.0°
H101C10N11HN11178.5°179.6°
H102C10N11C1257.9°56.4°
H102C10N11HN1162.2°64.0°
N11C12H121H122120.6°115.9°
HN11N11C12H121158.3°62.1°
HN11N11C12H12238.9°177.6°

222926

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