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TI3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
SGCA1sing1.81Å1.87Å
SGHSsing1.35Å0.95Å
CA1CB1sing1.53Å1.53Å
CA1C1sing1.51Å1.52Å
CA1HA1sing1.09Å1.11Å
CB1CG1sing1.51Å1.51Å
CB1HB11sing1.09Å1.11Å
CB1HB12sing1.09Å1.12Å
CG1CD1doub1.38Å1.40ÅAromatic
CG1CD2sing1.38Å1.39ÅAromatic
CD1CE1sing1.38Å1.39ÅAromatic
CD1HD1sing1.08Å1.10Å
CD2CE2doub1.38Å1.39ÅAromatic
CD2HD2sing1.08Å1.10Å
CE1CZ1doub1.38Å1.40ÅAromatic
CE1HE1sing1.08Å1.10Å
CE2CZ1sing1.38Å1.39ÅAromatic
CE2HE2sing1.08Å1.10Å
CZ1HZ1sing1.08Å1.10Å
C1O1doub1.21Å1.23Å
C1N2sing1.35Å1.32Å
N2CA2sing1.46Å1.45Å
N2HN2sing0.97Å1.02Å
CA2C2sing1.51Å1.52Å
CA2HA21sing1.09Å1.11Å
CA2HA22sing1.09Å1.12Å
C2O2doub1.21Å1.23Å
C2N3sing1.35Å1.34Å
N3CD3sing1.47Å1.48Å
N3CA3sing1.47Å1.47Å
CD3CG3sing1.54Å1.52Å
CD3CG4sing1.51Å1.52Å
CD3HD3sing1.09Å1.11Å
CA3CB3sing1.55Å1.53Å
CA3C3sing1.51Å1.54Å
CA3HA3sing1.09Å1.11Å
CB3CG3sing1.55Å1.49Å
CB3HB31sing1.09Å1.12Å
CB3HB32sing1.09Å1.11Å
CG3HG31sing1.09Å1.11Å
CG3HG32sing1.09Å1.12Å
CG4CD5sing1.38Å1.40ÅAromatic
CG4CD4doub1.38Å1.39ÅAromatic
CD5CE5doub1.38Å1.39ÅAromatic
CD5HD5sing1.08Å1.10Å
CD4CE4sing1.38Å1.39ÅAromatic
CD4HD4sing1.08Å1.10Å
CE5CZ3sing1.38Å1.39ÅAromatic
CE5HE5sing1.08Å1.10Å
CE4CZ3doub1.38Å1.39ÅAromatic
CE4HE4sing1.08Å1.10Å
CZ3HZ3sing1.08Å1.10Å
C3O3doub1.21Å1.25Å
C3OXTsing1.34Å1.26Å
OXTHXTsing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
CA1SGHS113.9°99.9°
SGCA1CB1113.9°109.5°
SGCA1C1117.3°109.5°
SGCA1HA199.5°109.4°
CB1CA1C1107.3°109.5°
CB1CA1HA1111.2°109.5°
CA1CB1CG1113.4°109.5°
CA1CB1HB11110.8°109.5°
CA1CB1HB12110.8°109.5°
C1CA1HA1107.2°109.4°
CA1C1O1120.7°120.0°
CA1C1N2115.4°120.1°
CG1CB1HB11110.7°109.5°
CG1CB1HB12110.7°109.5°
CB1CG1CD1120.4°120.0°
CB1CG1CD2120.7°120.0°
HB11CB1HB1299.5°109.5°
CD1CG1CD2118.9°120.0°
CG1CD1CE1120.7°120.0°
CG1CD1HD1120.0°120.0°
CG1CD2CE2120.9°120.0°
CG1CD2HD2119.7°120.0°
CE1CD1HD1119.3°120.0°
CD1CE1CZ1119.7°120.0°
CD1CE1HE1119.7°120.0°
CE2CD2HD2119.4°120.0°
CD2CE2CZ1119.9°120.0°
CD2CE2HE2120.1°120.0°
CZ1CE1HE1120.6°120.0°
CE1CZ1CE2119.9°120.0°
CE1CZ1HZ1120.6°120.1°
CZ1CE2HE2120.0°120.0°
CE2CZ1HZ1119.5°119.9°
O1C1N2123.6°119.9°
C1N2CA2121.4°120.1°
C1N2HN2114.9°120.0°
CA2N2HN2123.7°120.0°
N2CA2C2103.5°109.5°
N2CA2HA21114.5°109.4°
N2CA2HA22114.4°109.5°
C2CA2HA21114.4°109.5°
C2CA2HA22114.4°109.5°
CA2C2O2119.5°120.0°
CA2C2N3119.0°120.0°
HA21CA2HA2296.0°109.4°
O2C2N3121.4°119.9°
C2N3CD3130.0°125.6°
C2N3CA3118.0°125.7°
CD3N3CA3111.7°108.6°
N3CD3CG3102.4°107.3°
N3CD3CG4115.8°110.1°
N3CD3HD3110.4°109.8°
N3CA3CB3102.6°104.9°
N3CA3C3115.7°110.4°
N3CA3HA3111.3°110.3°
CG3CD3CG4110.2°109.9°
CG3CD3HD3116.0°109.9°
CD3CG3CB3106.3°102.9°
CD3CG3HG31113.4°110.7°
CD3CG3HG32113.4°110.7°
CG4CD3HD3102.5°109.9°
CD3CG4CD5120.9°120.0°
CD3CG4CD4120.5°120.0°
CB3CA3C3112.8°110.4°
CB3CA3HA3114.3°110.3°
CA3CB3CG3102.9°101.6°
CA3CB3HB31114.7°111.0°
CA3CB3HB32114.7°111.0°
C3CA3HA3100.7°110.3°
CA3C3O3118.8°120.0°
CA3C3OXT118.0°120.0°
CG3CB3HB31114.7°111.0°
CG3CB3HB32114.7°111.0°
CB3CG3HG31113.4°110.7°
CB3CG3HG32113.4°110.8°
HB31CB3HB3295.8°110.9°
HG31CG3HG3297.1°110.8°
CD5CG4CD4118.5°120.0°
CG4CD5CE5121.2°120.0°
CG4CD5HD5119.8°120.0°
CG4CD4CE4120.8°119.9°
CG4CD4HD4119.5°120.1°
CE5CD5HD5119.0°120.0°
CD5CE5CZ3119.6°120.0°
CD5CE5HE5120.2°120.0°
CE4CD4HD4119.6°120.0°
CD4CE4CZ3120.0°120.0°
CD4CE4HE4120.0°120.0°
CZ3CE5HE5120.3°120.1°
CE5CZ3CE4119.9°120.0°
CE5CZ3HZ3119.9°120.0°
CZ3CE4HE4120.0°120.0°
CE4CZ3HZ3120.1°120.0°
O3C3OXT123.1°120.0°
C3OXTHXT118.0°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
SGCA1CB1C1131.5°120.1°
SGCA1CB1HA1111.5°120.0°
SGCA1C1HA1110.8°119.9°
SGCA1CB1CG1177.0°59.9°
SGCA1CB1HB1151.7°60.1°
SGCA1CB1HB1257.8°179.9°
SGCA1C1O1110.1°90.1°
SGCA1C1N275.3°89.9°
HSSGCA1CB1180.0°60.0°
HSSGCA1C153.5°60.1°
HSSGCA1HA161.6°179.9°
CB1CA1C1HA1119.6°120.0°
CA1CB1CG1HB11125.3°120.0°
CA1CB1CG1HB12125.3°120.0°
CA1CB1HB11HB12116.6°120.0°
CA1CB1CG1CD162.9°90.0°
CA1CB1CG1CD2115.3°90.3°
CB1CA1C1O1120.3°30.0°
CB1CA1C1N254.3°150.0°
C1CA1CB1CG151.4°180.0°
C1CA1CB1HB11176.7°60.0°
C1CA1CB1HB1273.8°60.0°
CA1C1O1N2174.1°180.0°
CA1C1N2CA2177.8°180.0°
CA1C1N2HN22.2°0.0°
HA1CA1CB1CG165.5°60.1°
HA1CA1CB1HB1159.7°179.9°
HA1CA1CB1HB12169.2°59.9°
HA1CA1C1O10.7°150.0°
HA1CA1C1N2173.9°30.0°
CG1CB1HB11HB12116.6°120.0°
CB1CG1CD1CD2178.3°179.7°
CB1CG1CD1CE1178.1°180.0°
CB1CG1CD1HD11.9°0.0°
CB1CG1CD2CE2178.1°179.8°
CB1CG1CD2HD21.9°0.3°
HB11CB1CG1CD162.4°30.0°
HB11CB1CG1CD2119.3°149.7°
HB12CB1CG1CD1171.8°150.0°
HB12CB1CG1CD29.9°29.7°
CG1CD1CE1HD1179.9°180.0°
CD1CG1CD2CE20.2°0.5°
CD1CG1CD2HD2179.7°179.9°
CG1CD1CE1CZ10.0°0.1°
CG1CD1CE1HE1180.0°179.9°
CD2CG1CD1CE10.2°0.3°
CD2CG1CD1HD1179.8°179.7°
CG1CD2CE2HD2180.0°179.5°
CG1CD2CE2CZ10.1°0.4°
CG1CD2CE2HE2179.9°179.7°
CD1CE1CZ1HE1180.0°180.0°
CD1CE1CZ1CE20.2°0.0°
CD1CE1CZ1HZ1179.8°180.0°
HD1CD1CE1CZ1179.9°179.9°
HD1CD1CE1HE10.1°0.0°
CD2CE2CZ1CE10.1°0.2°
CD2CE2CZ1HE2180.0°179.9°
CD2CE2CZ1HZ1179.9°179.8°
HD2CD2CE2CZ1179.9°180.0°
HD2CD2CE2HE20.1°0.1°
CE1CZ1CE2HZ1180.0°180.0°
CE1CZ1CE2HE2179.9°179.9°
HE1CE1CZ1CE2179.9°180.0°
HE1CE1CZ1HZ10.2°0.0°
HE2CE2CZ1HZ10.1°0.1°
O1C1N2CA27.8°0.0°
O1C1N2HN2172.2°180.0°
C1N2CA2HN2180.0°180.0°
C1N2CA2C2104.3°180.0°
C1N2CA2HA2120.9°60.0°
C1N2CA2HA22130.4°60.0°
N2CA2C2HA21125.3°120.0°
N2CA2C2HA22125.2°120.1°
N2CA2HA21HA22120.3°120.0°
N2CA2C2O224.5°5.5°
N2CA2C2N3156.1°174.5°
HN2N2CA2C275.7°0.1°
HN2N2CA2HA21159.1°120.1°
HN2N2CA2HA2249.6°120.0°
C2CA2HA21HA22120.3°120.0°
CA2C2O2N3179.3°179.9°
CA2C2N3CD36.9°3.1°
CA2C2N3CA3179.7°176.7°
HA21CA2C2O2149.8°114.5°
HA21CA2C2N330.8°65.6°
HA22CA2C2O2100.7°125.5°
HA22CA2C2N378.7°54.4°
O2C2N3CD3172.4°176.8°
O2C2N3CA31.0°3.4°
C2N3CD3CA3173.7°179.9°
C2N3CD3CG3171.3°179.0°
C2N3CD3CG451.4°59.4°
C2N3CD3HD364.6°61.6°
C2N3CA3CB3165.5°155.9°
C2N3CA3C371.2°37.0°
C2N3CA3HA342.9°85.3°
N3CD3CG3CG4123.8°119.7°
N3CD3CG3HD3120.3°119.3°
N3CD3CG4HD3120.3°121.0°
CD3N3CA3CB320.0°24.0°
CD3N3CA3C3103.3°142.9°
CD3N3CA3HA3142.6°94.8°
N3CD3CG3CB324.9°22.3°
N3CD3CG3HG31150.1°140.6°
N3CD3CG3HG32100.4°96.1°
N3CD3CG4CD526.8°150.6°
N3CD3CG4CD4156.5°29.2°
CA3N3CD3CG32.4°0.9°
CA3N3CD3CG4122.3°120.5°
CA3N3CD3HD3121.7°118.5°
N3CA3CB3C3125.2°119.0°
N3CA3CB3HA3120.6°118.8°
N3CA3C3HA3120.0°122.2°
N3CA3CB3CG334.4°37.0°
N3CA3CB3HB31159.7°81.1°
N3CA3CB3HB3290.8°155.0°
N3CA3C3O329.9°27.9°
N3CA3C3OXT147.8°152.1°
CG3CD3CG4HD3124.1°121.0°
CD3CG3CB3CA337.4°35.5°
CD3CG3CB3HG31125.3°118.3°
CD3CG3CB3HG32125.2°118.3°
CD3CG3CB3HB31162.6°82.6°
CD3CG3CB3HB3287.9°153.6°
CD3CG3HG31HG32119.3°123.2°
CG3CD3CG4CD588.8°91.4°
CG3CD3CG4CD487.9°88.8°
CG4CD3CG3CB3148.7°97.4°
CG4CD3CG3HG3186.1°21.0°
CG4CD3CG3HG3223.4°144.2°
CD3CG4CD5CD4176.8°179.8°
CD3CG4CD5CE5176.7°180.0°
CD3CG4CD5HD53.3°0.0°
CD3CG4CD4CE4176.5°179.8°
CD3CG4CD4HD43.4°0.2°
HD3CD3CG3CB395.4°141.6°
HD3CD3CG3HG3129.8°100.0°
HD3CD3CG3HG32139.3°23.2°
HD3CD3CG4CD5147.1°29.6°
HD3CD3CG4CD436.2°150.2°
CB3CA3C3HA3122.2°122.2°
CA3CB3CG3HB31125.2°118.1°
CA3CB3CG3HB32125.3°118.1°
CA3CB3HB31HB32120.6°123.9°
CA3CB3CG3HG31162.6°153.9°
CA3CB3CG3HG3287.9°82.8°
CB3CA3C3O387.9°87.7°
CB3CA3C3OXT94.5°92.4°
C3CA3CB3CG390.8°155.9°
C3CA3CB3HB3134.4°37.8°
C3CA3CB3HB32143.9°86.0°
CA3C3O3OXT177.5°180.0°
CA3C3OXTHXT180.0°180.0°
HA3CA3CB3CG3155.0°81.9°
HA3CA3CB3HB3179.8°160.0°
HA3CA3CB3HB3229.7°36.2°
HA3CA3C3O3149.9°150.1°
HA3CA3C3OXT27.7°29.9°
CG3CB3HB31HB32120.6°123.9°
CB3CG3HG31HG32119.3°123.3°
HB31CB3CG3HG3172.1°35.8°
HB31CB3CG3HG3237.4°159.1°
HB32CB3CG3HG3137.4°88.1°
HB32CB3CG3HG32146.9°35.2°
CG4CD5CE5HD5180.0°180.0°
CD5CG4CD4CE40.2°0.4°
CD5CG4CD4HD4179.8°180.0°
CG4CD5CE5CZ30.1°0.0°
CG4CD5CE5HE5179.9°180.0°
CD4CG4CD5CE50.1°0.3°
CD4CG4CD5HD5179.9°179.7°
CG4CD4CE4HD4180.0°179.6°
CG4CD4CE4CZ30.1°0.4°
CG4CD4CE4HE4179.8°179.7°
CD5CE5CZ3HE5180.0°180.0°
CD5CE5CZ3CE40.2°0.0°
CD5CE5CZ3HZ3179.7°180.0°
HD5CD5CE5CZ3179.9°180.0°
HD5CD5CE5HE50.2°0.0°
CD4CE4CZ3CE50.1°0.2°
CD4CE4CZ3HE4180.0°179.9°
CD4CE4CZ3HZ3179.9°179.8°
HD4CD4CE4CZ3179.9°180.0°
HD4CD4CE4HE40.1°0.2°
CE5CZ3CE4HZ3180.0°180.0°
CE5CZ3CE4HE4179.9°180.0°
HE5CE5CZ3CE4179.8°180.0°
HE5CE5CZ3HZ30.3°0.0°
HE4CE4CZ3HZ30.1°0.0°
O3C3OXTHXT2.4°0.0°

246704

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