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074

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2sing1.53Å1.53Å
C1H11sing1.09Å1.10Å
C1H12sing1.09Å1.10Å
C1H13sing1.09Å1.10Å
C2C3sing1.53Å1.50Å
C2H21sing1.09Å1.10Å
C2H22sing1.09Å1.10Å
C3N1sing1.47Å1.46Å
C3H31sing1.09Å1.10Å
C3H32sing1.09Å1.10Å
N1C4sing1.35Å1.33Å
N1HN11sing0.97Å1.00Å
C4O1doub1.21Å1.23Å
C4C5sing1.51Å1.53Å
C5C6sing1.53Å1.59Å
C5O2sing1.43Å1.44Å
C5H51sing1.09Å1.10Å
C6C7sing1.51Å1.52Å
C6H61sing1.09Å1.10Å
C6H62sing1.09Å1.10Å
O2HO21sing0.97Å0.95Å
C7O3doub1.21Å1.24Å
C7N2sing1.35Å1.35Å
N2C8sing1.46Å1.46Å
N2HN21sing0.97Å1.00Å
C8C9sing1.53Å1.57Å
C8C13sing1.51Å1.52Å
C8H81sing1.09Å1.10Å
C9C10sing1.53Å1.53Å
C9C11sing1.53Å1.53Å
C9H91sing1.09Å1.10Å
C10H101sing1.09Å1.10Å
C10H102sing1.09Å1.10Å
C10H103sing1.09Å1.10Å
C11C12sing1.53Å1.54Å
C11H111sing1.09Å1.10Å
C11H112sing1.09Å1.10Å
C12H121sing1.09Å1.10Å
C12H122sing1.09Å1.10Å
C12H123sing1.09Å1.10Å
C13O4doub1.21Å1.24Å
C13N3sing1.35Å1.34Å
N3C14sing1.47Å1.48Å
N3C17sing1.47Å1.45Å
C14C15sing1.55Å1.51Å
C14H141sing1.09Å1.10Å
C14H142sing1.09Å1.10Å
C15C16sing1.55Å1.52Å
C15H151sing1.09Å1.10Å
C15H152sing1.09Å1.10Å
C16C17sing1.54Å1.53Å
C16H161sing1.09Å1.10Å
C16H162sing1.09Å1.10Å
C17C18sing1.51Å1.55Å
C17H171sing1.09Å1.10Å
C18Odoub1.21Å1.24Å
C18OTsing1.34Å1.23Å
OTHXTsing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1H11109.5°109.5°
C2C1H12109.5°109.5°
C2C1H13109.5°109.5°
C1C2C3106.9°109.5°
C1C2H21110.3°109.5°
C1C2H22110.3°109.5°
H11C1H12109.5°109.4°
H11C1H13109.4°109.5°
H12C1H13109.5°109.5°
C3C2H21110.3°109.4°
C3C2H22110.3°109.5°
C2C3N1112.2°109.5°
C2C3H31108.6°109.4°
C2C3H32108.6°109.5°
H21C2H22108.6°109.5°
N1C3H31108.6°109.5°
N1C3H32108.6°109.5°
C3N1C4121.5°120.0°
C3N1HN11119.2°120.0°
H31C3H32110.3°109.5°
C4N1HN11119.2°120.0°
N1C4O1122.3°120.0°
N1C4C5119.1°119.9°
O1C4C5118.5°120.0°
C4C5C6108.3°109.5°
C4C5O2117.8°109.4°
C4C5H51104.5°109.5°
C6C5O2109.5°109.5°
C6C5H51113.6°109.4°
C5C6C7109.5°109.5°
C5C6H61109.5°109.5°
C5C6H62109.5°109.5°
O2C5H51103.2°109.5°
C5O2HO21109.5°114.0°
C7C6H61109.5°109.5°
C7C6H62109.5°109.5°
C6C7O3120.7°120.0°
C6C7N2111.6°120.0°
H61C6H62109.5°109.4°
O3C7N2127.6°120.0°
C7N2C8125.4°120.0°
C7N2HN21117.3°120.0°
C8N2HN21117.3°120.0°
N2C8C9113.1°109.5°
N2C8C13117.2°109.5°
N2C8H8199.8°109.4°
C9C8C13104.7°109.5°
C9C8H81113.4°109.5°
C8C9C10106.4°109.5°
C8C9C11113.4°109.4°
C8C9H91109.4°109.4°
C13C8H81108.9°109.4°
C8C13O4121.7°120.0°
C8C13N3115.3°120.0°
C10C9C11110.9°109.5°
C10C9H91112.0°109.5°
C9C10H101109.5°109.4°
C9C10H102109.5°109.5°
C9C10H103109.5°109.5°
C11C9H91104.9°109.5°
C9C11C12111.6°109.5°
C9C11H111108.8°109.5°
C9C11H112108.8°109.5°
H101C10H102109.5°109.5°
H101C10H103109.5°109.5°
H102C10H103109.5°109.5°
C12C11H111108.8°109.4°
C12C11H112108.8°109.5°
C11C12H121109.5°109.5°
C11C12H122109.4°109.4°
C11C12H123109.5°109.5°
H111C11H112110.2°109.5°
H121C12H122109.5°109.5°
H121C12H123109.4°109.5°
H122C12H123109.5°109.4°
O4C13N3122.9°120.1°
C13N3C14124.6°125.7°
C13N3C17122.2°125.6°
C14N3C17112.4°108.7°
N3C14C15105.5°104.9°
N3C14H141110.8°110.4°
N3C14H142110.8°110.4°
N3C17C16100.6°107.3°
N3C17C18110.9°109.9°
N3C17H171117.3°109.9°
C15C14H141110.8°110.3°
C15C14H142110.8°110.3°
C14C15C16101.2°101.6°
C14C15H151112.3°111.0°
C14C15H152112.3°111.1°
H141C14H142108.1°110.4°
C16C15H151112.3°111.0°
C16C15H152112.3°111.0°
C15C16C17106.5°103.0°
C15C16H161110.5°110.7°
C15C16H162110.5°110.7°
H151C15H152106.5°110.9°
C17C16H161110.5°110.9°
C17C16H162110.5°110.6°
C16C17C18117.2°110.0°
C16C17H171111.0°109.8°
H161C16H162108.4°110.8°
C18C17H171100.7°110.0°
C17C18O120.4°120.0°
C17C18OT119.4°120.0°
OC18OT119.9°120.0°
C18OTHXT109.5°117.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1H11H12120.0°120.0°
C2C1H11H13120.0°120.1°
C2C1H12H13120.0°120.1°
C1C2C3H21120.0°120.0°
C1C2C3H22120.0°120.0°
C1C2H21H22121.0°120.0°
C1C2C3N1159.9°180.0°
C1C2C3H3180.1°60.0°
C1C2C3H3239.8°60.0°
H11C1H12H13120.0°119.9°
H11C1C2C3180.0°59.9°
H11C1C2H2160.0°60.0°
H11C1C2H2260.0°180.0°
H12C1C2C360.0°60.0°
H12C1C2H2160.0°180.0°
H12C1C2H22180.0°60.0°
H13C1C2C360.0°179.9°
H13C1C2H21180.0°60.0°
H13C1C2H2260.0°60.0°
C3C2H21H22121.0°120.0°
C2C3N1H31120.0°120.0°
C2C3N1H32120.0°120.0°
C2C3H31H32118.9°120.0°
C2C3N1C491.3°180.0°
C2C3N1HN1188.7°0.0°
H21C2C3N139.9°60.0°
H21C2C3H31159.9°180.0°
H21C2C3H3280.2°60.0°
H22C2C3N180.1°60.0°
H22C2C3H3139.9°60.0°
H22C2C3H32159.9°180.0°
N1C3H31H32118.9°120.0°
C3N1C4HN11180.0°180.0°
C3N1C4O14.4°0.0°
C3N1C4C5177.6°180.0°
H31C3N1C428.7°60.0°
H31C3N1HN11151.3°119.9°
H32C3N1C4148.7°60.0°
H32C3N1HN1131.4°120.0°
N1C4O1C5178.1°180.0°
N1C4C5C680.8°65.0°
N1C4C5O244.0°175.0°
N1C4C5H51157.8°55.0°
HN11N1C4O1175.6°180.0°
HN11N1C4C52.5°0.0°
O1C4C5C697.4°115.0°
O1C4C5O2137.8°5.0°
O1C4C5H5124.1°125.0°
C4C5C6O2129.6°120.0°
C4C5C6H51115.6°120.0°
C4C5O2H51114.5°120.0°
C4C5C6C7172.6°175.0°
C4C5C6H6167.4°64.9°
C4C5C6H6252.6°55.0°
C4C5O2HO21180.0°60.0°
C6C5O2H51121.3°120.0°
C5C6C7H61120.0°120.0°
C5C6C7H62120.0°120.1°
C5C6H61H62120.0°120.0°
C6C5O2HO2155.8°60.0°
C5C6C7O389.5°0.1°
C5C6C7N293.0°180.0°
O2C5C6C757.8°65.0°
O2C5C6H6162.2°55.1°
O2C5C6H62177.8°175.0°
H51C5C6C757.0°55.0°
H51C5C6H61177.0°175.1°
H51C5C6H6263.0°65.0°
H51C5O2HO2165.5°180.0°
C7C6H61H62120.0°120.0°
C6C7O3N2177.1°179.9°
C6C7N2C8176.7°180.0°
C6C7N2HN213.3°0.1°
H61C6C7O3150.5°120.1°
H61C6C7N227.0°60.0°
H62C6C7O330.5°120.0°
H62C6C7N2147.0°59.9°
O3C7N2C86.0°0.1°
O3C7N2HN21174.0°180.0°
C7N2C8HN21180.0°179.9°
C7N2C8C9169.6°85.0°
C7N2C8C1347.6°155.0°
C7N2C8H8169.6°35.1°
N2C8C9C13128.7°120.0°
N2C8C9H81112.7°120.0°
N2C8C13H81112.2°120.0°
N2C8C9C1068.5°60.0°
N2C8C9C1153.7°60.0°
N2C8C9H91170.3°180.0°
N2C8C13O436.6°0.0°
N2C8C13N3142.6°180.0°
HN21N2C8C910.4°95.0°
HN21N2C8C13132.4°25.0°
HN21N2C8H81110.4°145.0°
C9C8C13H81121.6°120.0°
C8C9C10C11123.7°120.0°
C8C9C10H91119.5°120.0°
C8C9C11H91119.3°119.9°
C8C9C10H101180.0°60.0°
C8C9C10H10260.0°60.0°
C8C9C10H10360.0°180.0°
C8C9C11C12158.2°175.0°
C8C9C11H11181.8°65.0°
C8C9C11H11238.2°55.0°
C9C8C13O489.6°120.0°
C9C8C13N391.2°60.0°
C13C8C9C10162.8°180.0°
C13C8C9C1175.0°60.0°
C13C8C9H9141.6°60.0°
C8C13O4N3179.1°180.0°
C8C13N3C1420.9°0.0°
C8C13N3C17170.2°179.7°
H81C8C9C1044.2°60.0°
H81C8C9C11166.4°180.0°
H81C8C9H9177.0°60.0°
H81C8C13O4148.8°120.0°
H81C8C13N330.4°60.0°
C10C9C11H91121.1°120.1°
C9C10H101H102120.0°120.0°
C9C10H101H103120.0°120.0°
C9C10H102H103120.0°120.0°
C10C9C11C1282.1°65.0°
C10C9C11H11137.9°55.0°
C10C9C11H112157.9°175.0°
C11C9C10H10156.3°180.0°
C11C9C10H102176.3°60.0°
C11C9C10H10363.7°60.0°
C9C11C12H111120.0°120.0°
C9C11C12H112120.0°120.0°
C9C11H111H112119.1°120.0°
C9C11C12H121180.0°180.0°
C9C11C12H12260.0°60.0°
C9C11C12H12360.0°59.9°
H91C9C10H10160.5°60.0°
H91C9C10H10259.5°179.9°
H91C9C10H103179.5°60.0°
H91C9C11C1239.0°55.1°
H91C9C11H111158.9°175.0°
H91C9C11H11281.0°64.9°
H101C10H102H103120.0°120.0°
C12C11H111H112119.1°120.0°
C11C12H121H122120.0°120.0°
C11C12H121H123120.0°120.1°
C11C12H122H123120.0°120.0°
H111C11C12H12160.0°60.0°
H111C11C12H122180.0°180.0°
H111C11C12H12360.0°60.1°
H112C11C12H12160.0°60.0°
H112C11C12H12260.0°60.0°
H112C11C12H123180.0°179.9°
H121C12H122H123119.9°120.0°
O4C13N3C14158.2°180.0°
O4C13N3C1710.6°0.2°
C13N3C14C17169.8°179.8°
C13N3C14C15174.4°155.9°
C13N3C14H14154.4°37.1°
C13N3C14H14265.6°85.3°
C13N3C17C16152.3°178.8°
C13N3C17C1883.0°61.7°
C13N3C17H17131.9°59.5°
N3C14C15H141120.0°118.9°
N3C14C15H142120.0°118.9°
N3C14H141H142121.6°122.3°
N3C14C15C1625.1°37.0°
N3C14C15H151145.1°81.1°
N3C14C15H15294.9°155.1°
C14N3C17C1617.8°1.4°
C14N3C17C18106.9°118.1°
C14N3C17H171138.2°120.7°
C17N3C14C154.6°24.3°
C17N3C14H141115.5°143.1°
C17N3C14H142124.5°94.5°
N3C17C16C1534.0°21.9°
N3C17C16C18120.3°119.4°
N3C17C16H171124.8°119.4°
N3C17C16H16186.0°140.3°
N3C17C16H162154.0°96.5°
N3C17C18H171124.9°121.1°
N3C17C18O1.8°0.0°
N3C17C18OT171.9°180.0°
C15C14H141H142121.6°122.2°
C14C15C16H151120.0°118.0°
C14C15C16H152120.0°118.1°
C14C15H151H152123.3°123.9°
C14C15C16C1737.0°35.3°
C14C15C16H16183.0°153.8°
C14C15C16H162157.1°82.9°
H141C14C15C1694.9°155.9°
H141C14C15H15125.1°37.8°
H141C14C15H152145.1°86.0°
H142C14C15C16145.1°81.9°
H142C14C15H15194.9°160.1°
H142C14C15H15225.1°36.2°
C16C15H151H152123.4°123.9°
C15C16C17H161120.0°118.4°
C15C16C17H162120.0°118.3°
C15C16H161H162121.2°123.2°
C15C16C17C1886.3°141.3°
C15C16C17H171158.9°97.6°
H151C15C16C17157.0°82.8°
H151C15C16H16137.0°35.8°
H151C15C16H16282.9°159.0°
H152C15C16C1782.9°153.4°
H152C15C16H161157.1°88.0°
H152C15C16H16237.1°35.2°
C17C16H161H162121.2°123.1°
C16C17C18H171120.4°121.0°
C16C17C18O112.9°117.9°
C16C17C18OT73.4°62.2°
H161C16C17C18153.7°100.2°
H161C16C17H17138.9°20.9°
H162C16C17C1833.7°23.0°
H162C16C17H17181.1°144.1°
C17C18OOT173.7°180.0°
C17C18OTHXT173.8°180.0°
H171C17C18O126.6°121.1°
H171C17C18OT47.1°58.9°
OC18OTHXT0.0°0.0°

223532

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