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2TE

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C22C23sing1.47Å1.48Å
C23H23sing1.09Å1.10Å
C23H23Asing1.09Å1.10Å
C23H23Bsing1.09Å1.10Å
C21C22trip1.17Å1.15Å
C20C21sing1.47Å1.42Å
C12C20sing1.53Å1.53Å
C20H20sing1.09Å1.10Å
C20H20Asing1.09Å1.10Å
C9C12sing1.51Å1.52Å
O3C12sing1.43Å1.42Å
C12C24sing1.53Å1.54Å
F3C24sing1.40Å1.30Å
C24F2sing1.40Å1.34Å
C24F1sing1.40Å1.34Å
O3HO3sing0.97Å0.95Å
C10C9doub1.38Å1.38ÅAromatic
C9C8sing1.38Å1.39ÅAromatic
C11C10sing1.38Å1.39ÅAromatic
C10H10sing1.08Å1.08Å
C11C6doub1.39Å1.40ÅAromatic
C11H11sing1.08Å1.08Å
C7C8doub1.38Å1.38ÅAromatic
C8H8sing1.08Å1.08Å
C6C7sing1.39Å1.41ÅAromatic
C7H7sing1.08Å1.08Å
N1C6sing1.40Å1.40Å
C2N1sing1.47Å1.41Å
N1C1sing1.47Å1.49Å
C3C2sing1.53Å1.55Å
C13C2sing1.47Å1.47Å
C2H2sing1.09Å1.10Å
C3N2sing1.47Å1.44Å
C3H3sing1.09Å1.10Å
C3H3Asing1.09Å1.10Å
C14C13trip1.17Å1.21Å
C15C14sing1.47Å1.48Å
C15H15sing1.09Å1.10Å
C15H15Asing1.09Å1.10Å
C15H15Bsing1.09Å1.10Å
C4C1sing1.53Å1.54Å
C1H1sing1.09Å1.10Å
C1H1Asing1.09Å1.10Å
N2C4sing1.47Å1.44Å
C4H4sing1.09Å1.10Å
C4H4Asing1.09Å1.10Å
S1N2sing1.66Å1.56Å
O1S1doub1.42Å1.47Å
S1O2doub1.42Å1.49Å
S1C5sing1.76Å1.73Å
C16C5doub1.38Å1.39ÅAromatic
C5C19sing1.39Å1.39ÅAromatic
C19C18doub1.38Å1.39ÅAromatic
C19H19sing1.08Å1.08Å
C17C18sing1.39Å1.40ÅAromatic
C18H18sing1.08Å1.08Å
N3C17doub1.32Å1.35ÅAromatic
C17N4sing1.39Å1.33Å
N4HN4sing0.97Å1.00Å
N4HN4Asing0.97Å1.00Å
C16N3sing1.32Å1.32ÅAromatic
C16H16sing1.08Å1.08Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C22C23H23109.5°109.5°
C22C23H23A109.5°109.5°
C22C23H23B109.5°109.5°
C23C22C21167.2°180.0°
H23C23H23A109.5°109.5°
H23C23H23B109.4°109.5°
H23AC23H23B109.4°109.4°
C22C21C20178.9°180.0°
C21C20C12109.8°109.5°
C21C20H20109.4°109.4°
C21C20H20A109.4°109.5°
C12C20H20109.4°109.4°
C12C20H20A109.4°109.5°
C20C12C999.7°109.5°
C20C12O3108.0°109.5°
C20C12C24111.0°109.4°
H20C20H20A109.5°109.5°
C9C12O3108.8°109.5°
C9C12C24116.7°109.5°
C12C9C10120.2°119.9°
C12C9C8119.3°119.9°
O3C12C24111.8°109.5°
C12O3HO3109.5°114.0°
C12C24F3106.2°109.5°
C12C24F2114.2°109.5°
C12C24F1109.5°109.5°
F3C24F2106.5°109.5°
F3C24F1110.3°109.4°
F2C24F1110.0°109.5°
C10C9C8120.2°120.2°
C9C10C11120.7°120.1°
C9C10H10119.6°120.0°
C9C8C7119.5°120.0°
C9C8H8120.3°120.0°
C11C10H10119.6°120.0°
C10C11C6119.6°119.9°
C10C11H11120.2°120.1°
C6C11H11120.2°120.0°
C11C6C7119.1°119.9°
C11C6N1119.9°120.1°
C7C8H8120.3°119.9°
C8C7C6120.8°119.9°
C8C7H7119.6°120.0°
C6C7H7119.6°120.0°
C7C6N1120.8°120.1°
C6N1C2118.9°111.0°
C6N1C1120.6°111.0°
C2N1C1116.8°111.3°
N1C2C3111.3°109.4°
N1C2C13102.2°109.5°
N1C2H2112.3°109.5°
N1C1C4112.4°109.4°
N1C1H1108.8°109.5°
N1C1H1A108.7°109.5°
C3C2C13109.0°109.5°
C3C2H2110.3°109.5°
C2C3N2113.5°108.5°
C2C3H3108.5°109.6°
C2C3H3A108.4°109.6°
C13C2H2111.5°109.4°
C2C13C14176.1°179.9°
N2C3H3108.4°109.6°
N2C3H3A108.5°109.6°
C3N2C4103.1°118.2°
C3N2S1108.7°120.9°
H3C3H3A109.5°109.8°
C13C14C15167.4°179.9°
C14C15H15109.5°109.5°
C14C15H15A109.5°109.5°
C14C15H15B109.5°109.5°
H15C15H15A109.5°109.5°
H15C15H15B109.5°109.5°
H15AC15H15B109.5°109.4°
C4C1H1108.7°109.4°
C4C1H1A108.7°109.6°
C1C4N2109.3°108.5°
C1C4H4109.5°109.7°
C1C4H4A109.5°109.6°
H1C1H1A109.5°109.5°
N2C4H4109.5°109.7°
N2C4H4A109.5°109.8°
C4N2S1106.4°120.9°
H4C4H4A109.5°109.6°
N2S1O1105.2°106.4°
N2S1O2110.9°106.4°
N2S1C5110.9°107.2°
O1S1O2110.4°123.1°
O1S1C5107.0°106.4°
O2S1C5112.2°106.4°
S1C5C16117.5°120.3°
S1C5C19123.6°120.3°
C16C5C19118.9°119.3°
C5C16N3122.4°120.8°
C5C16H16118.8°119.5°
C5C19C18118.4°118.5°
C5C19H19120.8°120.7°
C18C19H19120.8°120.7°
C19C18C17119.5°119.1°
C19C18H18120.2°120.5°
C17C18H18120.3°120.4°
C18C17N3120.3°120.6°
C18C17N4122.1°119.7°
N3C17N4117.6°119.7°
C17N3C16120.4°121.6°
C17N4HN4109.5°120.0°
C17N4HN4A109.4°120.0°
HN4N4HN4A109.5°120.0°
N3C16H16118.8°119.6°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C22C23H23H23A120.0°120.0°
C22C23H23H23B120.0°120.0°
C22C23H23AH23B120.0°120.0°
C23C22C21C2064.7°172.2°
H23C23H23AH23B120.0°120.0°
H23C23C22C21180.0°168.7°
H23AC23C22C2160.0°71.3°
H23BC23C22C2160.0°48.7°
C22C21C20C12119.9°79.1°
C22C21C20H20120.0°160.9°
C22C21C20H20A0.2°40.9°
C21C20C12H20120.1°119.9°
C21C20C12H20A120.0°120.1°
C21C20H20H20A119.8°120.0°
C21C20C12C9174.8°175.0°
C21C20C12O371.7°65.0°
C21C20C12C2451.1°55.0°
C12C20H20H20A119.9°120.0°
C20C12C9O3112.9°120.1°
C20C12C9C24119.5°120.0°
C20C12O3C24122.4°120.0°
C20C12C24F3151.9°180.0°
C20C12C24F291.0°60.0°
C20C12C24F132.8°60.0°
C20C12O3HO3180.0°60.0°
C20C12C9C10114.1°30.2°
C20C12C9C860.7°150.0°
H20C20C12C965.2°65.1°
H20C20C12O348.4°55.0°
H20C20C12C24171.2°175.0°
H20AC20C12C954.7°54.9°
H20AC20C12O3168.3°175.0°
H20AC20C12C2468.9°65.0°
C9C12O3C24130.3°120.0°
C9C12C24F338.6°60.0°
C9C12C24F2155.7°180.0°
C9C12C24F180.5°60.0°
C9C12O3HO372.7°60.0°
C12C9C10C8174.7°179.8°
C12C9C10C11177.6°180.0°
C12C9C10H102.5°0.0°
C12C9C8C7176.1°180.0°
C12C9C8H83.9°0.0°
O3C12C24F387.5°60.0°
O3C12C24F229.6°60.0°
O3C12C24F1153.4°180.0°
O3C12C9C101.2°150.3°
O3C12C9C8173.5°30.0°
C12C24F3F2122.1°120.0°
C12C24F3F1118.5°120.0°
C12C24F2F1123.6°120.0°
C24C12O3HO357.6°180.0°
C24C12C9C10126.4°89.7°
C24C12C9C858.9°90.0°
F3C24F2F1119.5°120.0°
C9C10C11H10180.0°180.0°
C9C10C11C61.6°0.0°
C9C10C11H11178.4°179.9°
C10C9C8C71.4°0.3°
C10C9C8H8178.6°179.7°
C8C9C10C112.9°0.3°
C8C9C10H10177.2°179.8°
C9C8C7H8180.0°180.0°
C9C8C7C61.4°0.0°
C9C8C7H7178.6°179.9°
C10C11C6H11180.0°179.9°
C10C11C6C71.1°0.3°
C10C11C6N1177.1°180.0°
H10C10C11C6178.4°179.9°
H10C10C11H111.6°0.0°
C11C6C7C82.6°0.3°
C11C6C7N1175.9°179.7°
C11C6C7H7177.4°179.6°
C11C6N1C212.2°179.6°
C11C6N1C1145.4°56.1°
H11C11C6C7178.9°179.8°
H11C11C6N13.0°0.1°
C8C7C6H7180.0°179.9°
C8C7C6N1178.5°180.0°
H8C8C7C6178.6°180.0°
H8C8C7H71.4°0.1°
C7C6N1C2172.0°0.1°
C7C6N1C130.4°124.2°
H7C7C6N11.5°0.1°
C6N1C2C1158.4°124.2°
C6N1C2C3166.0°172.7°
C6N1C2C1377.9°67.2°
C6N1C2H241.7°52.7°
C6N1C1C4163.3°172.8°
C6N1C1H176.3°67.3°
C6N1C1H1A42.8°52.7°
N1C2C3C13112.0°120.0°
N1C2C3H2125.3°120.0°
N1C2C13H2120.2°120.1°
N1C2C3N252.2°53.8°
N1C2C3H368.4°65.9°
N1C2C3H3A172.8°173.5°
N1C2C13C14135.3°22.6°
C2N1C1C438.7°63.0°
C2N1C1H181.7°56.9°
C2N1C1H1A159.1°176.9°
C1N1C2C335.6°63.1°
C1N1C2C1380.6°56.9°
C1N1C2H2159.8°176.9°
N1C1C4H1120.5°119.9°
N1C1C4H1A120.4°120.1°
N1C1H1H1A118.7°120.1°
N1C1C4N255.5°53.8°
N1C1C4H4175.5°173.5°
N1C1C4H4A64.5°66.1°
C3C2C13H2121.9°120.0°
C2C3N2H3120.6°119.7°
C2C3N2H3A120.6°119.7°
C2C3H3H3A118.1°120.5°
C3C2C13C1417.5°142.5°
C2C3N2C468.0°51.2°
C2C3N2S1179.4°128.8°
C13C2C3N259.8°66.2°
C13C2C3H3179.6°174.1°
C13C2C3H3A60.8°53.5°
C2C13C14C15107.8°145.0°
H2C2C3N2177.5°173.9°
H2C2C3H356.9°54.2°
H2C2C3H3A61.9°66.5°
H2C2C13C14104.5°97.5°
N2C3H3H3A118.2°120.5°
C3N2C4C168.1°51.1°
C3N2C4S1114.3°180.0°
C3N2C4H4171.9°170.9°
C3N2C4H4A51.8°68.6°
C3N2S1O173.5°156.5°
C3N2S1O2167.2°23.6°
C3N2S1C541.9°90.0°
H3C3N2C452.6°68.6°
H3C3N2S160.0°111.4°
H3AC3N2C4171.4°170.8°
H3AC3N2S158.8°9.2°
C13C14C15H15180.0°57.7°
C13C14C15H15A60.0°177.6°
C13C14C15H15B60.0°62.4°
C14C15H15H15A120.0°120.0°
C14C15H15H15B120.0°120.0°
C14C15H15AH15B120.0°120.0°
H15C15H15AH15B120.0°120.0°
C4C1H1H1A118.6°120.1°
C1C4N2H4120.0°119.8°
C1C4N2H4A120.0°119.7°
C1C4H4H4A120.1°120.3°
C1C4N2S1177.6°128.8°
H1C1C4N265.0°66.2°
H1C1C4H455.0°53.6°
H1C1C4H4A175.1°174.0°
H1AC1C4N2175.9°173.8°
H1AC1C4H464.1°66.4°
H1AC1C4H4A56.0°53.9°
N2C4H4H4A120.1°120.6°
C4N2S1O1176.1°23.5°
C4N2S1O256.8°156.5°
C4N2S1C568.5°90.0°
H4C4N2S157.6°9.1°
H4AC4N2S162.4°111.4°
N2S1O1O2119.6°123.0°
N2S1O1C5118.0°114.1°
N2S1O2C5124.6°114.1°
N2S1C5C1682.7°90.3°
N2S1C5C1997.4°90.0°
O1S1O2C5119.2°122.9°
O1S1C5C1631.6°156.2°
O1S1C5C19148.4°23.6°
O2S1C5C16152.7°23.3°
O2S1C5C1927.2°156.5°
S1C5C16C19180.0°179.8°
S1C5C19C18178.8°180.0°
S1C5C19H191.2°0.0°
S1C5C16N3178.4°179.8°
S1C5C16H161.6°0.0°
C16C5C19C181.2°0.2°
C16C5C19H19178.8°179.7°
C5C16N3C171.0°0.5°
C5C16N3H16180.0°179.8°
C5C19C18H19180.0°180.0°
C5C19C18C170.3°0.0°
C5C19C18H18179.7°180.0°
C19C5C16N31.6°0.5°
C19C5C16H16178.4°179.7°
C19C18C17H18180.0°179.9°
C19C18C17N30.3°0.0°
C19C18C17N4178.9°180.0°
H19C19C18C17179.7°180.0°
H19C19C18H180.3°0.1°
C18C17N3N4178.7°180.0°
C18C17N4HN4178.7°0.0°
C18C17N4HN4A58.7°179.9°
C18C17N3C160.1°0.2°
H18C18C17N3179.7°180.0°
H18C18C17N41.1°0.1°
N3C17N4HN40.0°180.0°
N3C17N4HN4A120.0°0.1°
C17N3C16H16179.0°179.7°
C17N4HN4HN4A120.0°179.9°
N4C17N3C16178.7°179.7°

246704

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