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AQS

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
C1C2doub1.38Å1.40ÅAromatic
C1C20sing1.39Å1.41ÅAromatic
C1H1sing1.08Å1.10Å
C2C3sing1.38Å1.40ÅAromatic
C2H2sing1.08Å1.10Å
C3C4doub1.38Å1.41ÅAromatic
C3S1sing1.76Å1.76Å
C4C5sing1.39Å1.40ÅAromatic
C4H4sing1.08Å1.10Å
C5C6sing1.48Å1.50Å
C5C20doub1.41Å1.41ÅAromatic
C6O6doub1.21Å1.22Å
C6C7sing1.48Å1.52Å
C7C8doub1.39Å1.41ÅAromatic
C7C18sing1.41Å1.42ÅAromatic
C8C9sing1.38Å1.41ÅAromatic
C8H8sing1.08Å1.10Å
C9C16doub1.38Å1.41ÅAromatic
C9H9sing1.08Å1.10Å
C16C17sing1.38Å1.40ÅAromatic
C16H16sing1.08Å1.10Å
C17C18doub1.39Å1.41ÅAromatic
C17H17sing1.08Å1.10Å
C18C19sing1.48Å1.51Å
C19O19doub1.22Å1.22Å
C19C20sing1.48Å1.51Å
S1O1Sdoub1.42Å1.44Å
S1O2Sdoub1.42Å1.44Å
S1N1sing1.66Å1.76Å
N1C1Asing1.46Å1.47Å
N1C1Bsing1.46Å1.48Å
C1AC2Asing1.53Å1.54Å
C1AHA11sing1.09Å1.12Å
C1AHA12sing1.09Å1.12Å
C2AC3Asing1.53Å1.53Å
C2AHA21sing1.09Å1.11Å
C2AHA22sing1.09Å1.12Å
C3AN3Asing1.47Å1.47Å
C3AHA31sing1.09Å1.12Å
C3AHA32sing1.09Å1.12Å
N3AHNA1sing1.01Å1.02Å
N3AHNA2sing1.01Å1.02Å
N3AHNA3sing1.01Å1.02Å
C1BC2Bsing1.53Å1.55Å
C1BHB11sing1.09Å1.12Å
C1BHB12sing1.09Å1.11Å
C2BC3Bsing1.53Å1.56Å
C2BHB21sing1.09Å1.12Å
C2BHB22sing1.09Å1.11Å
C3BN3Bsing1.47Å1.48Å
C3BHB31sing1.09Å1.11Å
C3BHB32sing1.09Å1.12Å
N3BHNB1sing1.01Å1.02Å
N3BHNB2sing1.01Å1.02Å
N3BHNB3sing1.01Å1.02Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
C2C1C20120.1°119.9°
C2C1H1119.8°120.1°
C1C2C3119.4°120.5°
C1C2H2120.4°119.8°
C20C1H1120.1°120.0°
C1C20C5120.4°119.7°
C1C20C19118.8°120.3°
C3C2H2120.2°119.8°
C2C3C4121.1°120.4°
C2C3S1118.7°119.8°
C4C3S1120.2°119.8°
C3C4C5119.6°119.9°
C3C4H4120.3°120.0°
C3S1O1S108.7°105.8°
C3S1O2S110.1°105.7°
C3S1N1106.4°107.4°
C5C4H4120.1°120.1°
C4C5C6120.2°120.3°
C4C5C20119.4°119.7°
C6C5C20120.3°120.1°
C5C6O6120.3°120.1°
C5C6C7119.1°119.9°
C5C20C19120.9°120.0°
O6C6C7120.6°120.0°
C6C7C8119.8°120.2°
C6C7C18120.4°120.1°
C8C7C18119.8°119.7°
C7C8C9119.4°119.8°
C7C8H8120.3°120.0°
C7C18C17120.3°119.7°
C7C18C19120.2°120.1°
C9C8H8120.3°120.1°
C8C9C16121.0°120.5°
C8C9H9119.5°119.7°
C16C9H9119.5°119.8°
C9C16C17119.8°120.4°
C9C16H16120.3°119.7°
C17C16H16120.0°119.9°
C16C17C18119.8°119.9°
C16C17H17119.9°120.0°
C18C17H17120.3°120.1°
C17C18C19119.5°120.3°
C18C19O19121.2°120.0°
C18C19C20119.0°119.9°
O19C19C20119.8°120.1°
O1SS1O2S112.2°125.4°
O1SS1N1109.1°105.8°
O2SS1N1110.3°105.8°
S1N1C1A121.3°120.0°
S1N1C1B124.1°120.0°
C1AN1C1B112.6°120.1°
N1C1AC2A118.7°109.5°
N1C1AHA11108.9°109.5°
N1C1AHA12108.9°109.5°
N1C1BC2B121.1°109.4°
N1C1BHB11108.0°109.6°
N1C1BHB12108.0°109.5°
C2AC1AHA11108.9°109.5°
C2AC1AHA12108.9°109.5°
C1AC2AC3A121.1°109.5°
C1AC2AHA21108.1°109.5°
C1AC2AHA22108.1°109.5°
HA11C1AHA12101.1°109.4°
C3AC2AHA21108.0°109.4°
C3AC2AHA22108.0°109.4°
C2AC3AN3A119.7°109.5°
C2AC3AHA31108.6°109.5°
C2AC3AHA32108.6°109.5°
HA21C2AHA22101.9°109.5°
N3AC3AHA31108.5°109.5°
N3AC3AHA32108.5°109.5°
C3AN3AHNA1119.7°109.5°
C3AN3AHNA2108.6°109.5°
C3AN3AHNA3108.6°109.4°
HA31C3AHA32101.5°109.4°
HNA1N3AHNA2108.4°109.5°
HNA1N3AHNA3108.5°109.5°
HNA2N3AHNA3101.5°109.4°
C2BC1BHB11108.1°109.4°
C2BC1BHB12108.1°109.4°
C1BC2BC3B120.4°109.5°
C1BC2BHB21108.3°109.5°
C1BC2BHB22108.3°109.5°
HB11C1BHB12101.9°109.5°
C3BC2BHB21108.3°109.4°
C3BC2BHB22108.3°109.5°
C2BC3BN3B122.6°109.5°
C2BC3BHB31107.5°109.5°
C2BC3BHB32107.5°109.5°
HB21C2BHB22101.7°109.5°
N3BC3BHB31107.5°109.5°
N3BC3BHB32107.6°109.4°
C3BN3BHNB1122.6°109.5°
C3BN3BHNB2107.5°109.4°
C3BN3BHNB3107.5°109.4°
HB31C3BHB32102.3°109.5°
HNB1N3BHNB2107.5°109.5°
HNB1N3BHNB3107.6°109.5°
HNB2N3BHNB3102.3°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
C2C1C20H1180.0°180.0°
C1C2C3H2180.0°179.9°
C1C2C3C41.2°0.2°
C1C2C3S1179.3°180.0°
C2C1C20C50.8°0.0°
C2C1C20C19179.7°179.9°
C20C1C2C31.6°0.1°
C20C1C2H2178.4°180.0°
C1C20C5C40.3°0.3°
C1C20C5C6179.2°180.0°
C1C20C5C19178.9°179.9°
C1C20C19C18179.9°180.0°
C1C20C19O191.7°0.1°
H1C1C2C3178.4°180.0°
H1C1C2H21.6°0.0°
H1C1C20C5179.2°180.0°
H1C1C20C190.3°0.1°
C2C3C4S1179.5°179.8°
C2C3C4C50.0°0.4°
C2C3C4H4180.0°179.8°
C2C3S1O1S148.9°157.4°
C2C3S1O2S25.7°22.6°
C2C3S1N193.7°89.9°
H2C2C3C4178.8°179.8°
H2C2C3S10.7°0.0°
C3C4C5H4180.0°179.8°
C3C4C5C6179.5°179.8°
C3C4C5C200.7°0.5°
C4C3S1O1S31.6°22.4°
C4C3S1O2S154.8°157.2°
C4C3S1N185.8°90.2°
S1C3C4C5179.6°179.7°
S1C3C4H40.5°0.0°
C3S1O1SO2S121.9°123.1°
C3S1O1SN1115.6°113.7°
C3S1O2SN1117.0°113.7°
C3S1N1C1A98.2°90.0°
C3S1N1C1B64.5°90.0°
C4C5C6C20178.8°179.7°
C4C5C6O60.4°0.3°
C4C5C6C7179.2°179.8°
C4C5C20C19178.5°179.8°
H4C4C5C60.4°0.0°
H4C4C5C20179.3°179.7°
C5C6O6C7179.6°179.9°
C5C6C7C8179.6°180.0°
C5C6C7C180.0°0.0°
C6C5C20C190.3°0.1°
C20C5C6O6179.3°180.0°
C20C5C6C70.4°0.1°
C5C20C19C181.3°0.1°
C5C20C19O19179.4°180.0°
O6C6C7C80.1°0.0°
O6C6C7C18179.6°180.0°
C6C7C8C18179.5°180.0°
C6C7C8C9178.9°180.0°
C6C7C8H81.1°0.0°
C6C7C18C17179.1°180.0°
C6C7C18C191.0°0.0°
C7C8C9H8180.0°180.0°
C7C8C9C160.3°0.0°
C7C8C9H9179.7°180.0°
C8C7C18C171.4°0.0°
C8C7C18C19178.6°180.0°
C18C7C8C91.5°0.0°
C18C7C8H8178.5°180.0°
C7C18C17C160.1°0.0°
C7C18C17C19180.0°180.0°
C7C18C17H17180.0°180.0°
C7C18C19O19179.7°180.0°
C7C18C19C201.6°0.1°
C8C9C16H9180.0°180.0°
C8C9C16C171.2°0.0°
C8C9C16H16178.8°180.0°
H8C8C9C16179.7°180.0°
H8C8C9H90.3°0.0°
C9C16C17H16180.0°180.0°
C9C16C17C181.3°0.0°
C9C16C17H17178.7°180.0°
H9C9C16C17178.9°180.0°
H9C9C16H161.2°0.0°
C16C17C18H17180.0°180.0°
C16C17C18C19180.0°180.0°
H16C16C17C18178.6°180.0°
H16C16C17H171.3°0.0°
C17C18C19O190.4°0.1°
C17C18C19C20178.4°180.0°
H17C17C18C190.0°0.0°
C18C19O19C20178.1°179.9°
O1SS1O2SN1121.8°123.2°
O1SS1N1C1A144.7°22.6°
O1SS1N1C1B52.6°157.4°
O2SS1N1C1A21.1°157.4°
O2SS1N1C1B176.2°22.6°
S1N1C1AC1B164.5°180.0°
S1N1C1AC2A86.6°95.0°
S1N1C1AHA1138.6°145.0°
S1N1C1AHA12148.1°25.0°
S1N1C1BC2B102.4°120.0°
S1N1C1BHB11132.4°0.0°
S1N1C1BHB1222.9°120.1°
N1C1AC2AHA11125.3°120.0°
N1C1AC2AHA12125.3°120.1°
N1C1AHA11HA12114.6°120.0°
N1C1AC2AC3A136.0°180.0°
N1C1AC2AHA2198.7°60.1°
N1C1AC2AHA2210.8°60.0°
C1AN1C1BC2B93.6°60.0°
C1AN1C1BHB1131.7°180.0°
C1AN1C1BHB12141.1°59.9°
C1BN1C1AC2A108.8°85.0°
C1BN1C1AHA11125.9°35.0°
C1BN1C1AHA1216.5°155.0°
N1C1BC2BHB11125.2°120.1°
N1C1BC2BHB12125.3°120.0°
N1C1BHB11HB12113.7°120.1°
N1C1BC2BC3B16.7°180.0°
N1C1BC2BHB21108.5°60.0°
N1C1BC2BHB22142.0°60.0°
C2AC1AHA11HA12114.6°120.0°
C1AC2AC3AHA21125.3°120.0°
C1AC2AC3AHA22125.3°120.0°
C1AC2AHA21HA22113.7°120.0°
C1AC2AC3AN3A114.6°180.0°
C1AC2AC3AHA31120.1°60.0°
C1AC2AC3AHA3210.6°60.0°
HA11C1AC2AC3A10.7°60.0°
HA11C1AC2AHA21136.0°180.0°
HA11C1AC2AHA22114.5°60.0°
HA12C1AC2AC3A98.7°60.0°
HA12C1AC2AHA2126.6°60.0°
HA12C1AC2AHA22136.1°179.9°
C3AC2AHA21HA22113.6°120.0°
C2AC3AN3AHA31125.3°120.1°
C2AC3AN3AHA32125.3°120.0°
C2AC3AHA31HA32114.3°120.0°
C2AC3AN3AHNA1180.0°60.0°
C2AC3AN3AHNA254.8°180.0°
C2AC3AN3AHNA354.8°60.0°
HA21C2AC3AN3A10.7°60.0°
HA21C2AC3AHA31114.6°179.9°
HA21C2AC3AHA32135.9°60.0°
HA22C2AC3AN3A120.1°60.0°
HA22C2AC3AHA315.1°60.0°
HA22C2AC3AHA32114.6°179.9°
N3AC3AHA31HA32114.1°120.0°
C3AN3AHNA1HNA2125.2°120.1°
C3AN3AHNA1HNA3125.3°120.0°
C3AN3AHNA2HNA3114.3°120.0°
HA31C3AN3AHNA154.8°60.1°
HA31C3AN3AHNA2179.9°60.0°
HA31C3AN3AHNA370.5°179.9°
HA32C3AN3AHNA154.7°180.0°
HA32C3AN3AHNA270.5°60.0°
HA32C3AN3AHNA3179.9°60.0°
HNA1N3AHNA2HNA3114.2°120.0°
C2BC1BHB11HB12113.7°119.9°
C1BC2BC3BHB21125.2°120.0°
C1BC2BC3BHB22125.2°120.0°
C1BC2BHB21HB22113.9°120.1°
C1BC2BC3BN3B172.0°180.0°
C1BC2BC3BHB3162.7°60.0°
C1BC2BC3BHB3246.8°60.0°
HB11C1BC2BC3B141.9°60.0°
HB11C1BC2BHB2116.7°179.9°
HB11C1BC2BHB2292.8°60.0°
HB12C1BC2BC3B108.6°60.0°
HB12C1BC2BHB21126.2°60.0°
HB12C1BC2BHB2216.7°180.0°
C3BC2BHB21HB22114.0°120.0°
C2BC3BN3BHB31125.3°120.0°
C2BC3BN3BHB32125.2°120.0°
C2BC3BHB31HB32113.0°120.0°
C2BC3BN3BHNB1179.9°60.0°
C2BC3BN3BHNB254.8°60.1°
C2BC3BN3BHNB354.7°180.0°
HB21C2BC3BN3B46.8°60.0°
HB21C2BC3BHB31172.1°180.0°
HB21C2BC3BHB3278.5°60.0°
HB22C2BC3BN3B62.7°60.0°
HB22C2BC3BHB3162.5°60.1°
HB22C2BC3BHB32172.0°180.0°
N3BC3BHB31HB32113.1°120.0°
C3BN3BHNB1HNB2125.2°119.9°
C3BN3BHNB1HNB3125.3°120.0°
C3BN3BHNB2HNB3113.1°119.9°
HB31C3BN3BHNB154.8°180.0°
HB31C3BN3BHNB2179.9°60.0°
HB31C3BN3BHNB370.6°60.0°
HB32C3BN3BHNB154.7°60.0°
HB32C3BN3BHNB270.5°180.0°
HB32C3BN3BHNB3179.9°60.0°
HNB1N3BHNB2HNB3113.1°120.1°

223790

PDB entries from 2024-08-14

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