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BDU

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
CX1O1Adoub1.22Å1.25Å
CX1O1Bsing1.36Å1.27Å
CX1CX2sing1.50Å1.52Å
O1BH1Bsing0.98Å0.95Å
CX2OX2sing1.43Å1.41Å
CX2CX3sing1.53Å1.52Å
CX2OX6sing1.42Å1.44Å
OX2CO2sing1.42Å83.38Å
CO2HO21sing1.09Å1.11Å
CO2HO22sing1.09Å1.11Å
CO2HO23sing1.09Å1.11Å
CX3CX4sing1.52Å1.54Å
CX3HX31sing1.10Å1.10Å
CX3HX32sing1.10Å1.10Å
CX4OX4sing1.43Å1.41Å
CX4CX5sing1.53Å1.55Å
CX4HX4sing1.10Å1.10Å
OX4HAsing0.97Å0.99Å
CX5NX5sing1.45Å1.45Å
CX5CX6sing1.54Å1.54Å
CX5HX5sing1.10Å1.10Å
NX5C10sing1.38Å1.34Å
NX5HBsing1.02Å0.99Å
C10O10doub1.23Å1.25Å
C10C11sing1.49Å1.51Å
C11H111sing1.10Å1.10Å
C11H112sing1.10Å1.10Å
C11H113sing1.10Å1.10Å
CX6OX6sing1.43Å1.48Å
CX6CX7sing1.53Å1.51Å
CX6HX6sing1.10Å1.10Å
CX7OX7sing1.43Å1.40Å
CX7CX8sing1.53Å1.52Å
CX7HX7sing1.09Å1.10Å
OX7HCsing0.97Å0.99Å
CX8OX8sing1.43Å1.43Å
CX8CX9sing1.53Å1.55Å
CX8HX8sing1.10Å1.10Å
OX8HDsing0.97Å0.99Å
CX9NX6sing1.44Å1.47Å
CX9HX91sing1.10Å1.10Å
CX9HX92sing1.09Å1.10Å
NX6C12sing1.39Å1.35Å
NX6HEsing1.02Å1.00Å
C12O12doub1.23Å1.22Å
C12C1Gsing1.49Å1.48Å
C1GCD1doub1.38Å1.39ÅAromatic
C1GCD2sing1.38Å1.39ÅAromatic
CD1CE1sing1.39Å1.38ÅAromatic
CD1HD1sing1.09Å1.06Å
CE1C1Zdoub1.40Å1.38ÅAromatic
CE1HE1sing1.09Å1.06Å
CD2CE2doub1.39Å1.39ÅAromatic
CD2HD2sing1.09Å1.06Å
CE2C1Zsing1.39Å1.39ÅAromatic
CE2HE2sing1.09Å1.06Å
C1ZC2Gsing1.45Å1.49ÅAromatic
C2GCY1doub1.39Å1.40ÅAromatic
C2GCY2sing1.40Å1.39ÅAromatic
CY1CG1sing1.40Å1.39ÅAromatic
CY1HY1sing1.09Å1.06Å
CY2CG2doub1.39Å1.40ÅAromatic
CY2HY2sing1.09Å1.06Å
CG1C2Zdoub1.39Å1.40ÅAromatic
CG1HG1sing1.09Å1.06Å
CG2C2Zsing1.39Å1.40ÅAromatic
CG2HG2sing1.09Å1.06Å
C2ZH2Zsing1.09Å1.06Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O1ACX1O1B124.2°124.3°
O1ACX1CX2117.1°125.0°
O1BCX1CX2118.6°110.7°
CX1O1BH1B124.1°111.9°
CX1CX2OX2103.9°104.2°
CX1CX2CX3114.4°111.8°
CX1CX2OX6110.7°112.6°
OX2CX2CX3108.2°107.0°
OX2CX2OX6105.0°110.0°
CX2OX2CO25.9°111.2°
CX3CX2OX6113.7°110.9°
CX2CX3CX4107.4°112.2°
CX2CX3HX31110.0°111.2°
CX2CX3HX32110.7°109.4°
CX2OX6CX6112.1°114.9°
OX2CO2HO215.9°109.6°
OX2CO2HO22174.9°109.5°
OX2CO2HO23174.9°109.0°
HO21CO2HO22174.9°110.1°
HO21CO2HO23174.9°109.4°
HO22CO2HO238.3°109.3°
CX4CX3HX31110.0°110.1°
CX4CX3HX32110.7°108.9°
CX3CX4OX4110.3°108.0°
CX3CX4CX5112.5°110.7°
CX3CX4HX4106.7°110.1°
HX31CX3HX32108.1°104.8°
OX4CX4CX5109.1°110.2°
OX4CX4HX4110.3°107.3°
CX4OX4HA109.5°106.5°
CX5CX4HX4107.9°110.6°
CX4CX5NX5107.0°110.1°
CX4CX5CX6107.2°110.6°
CX4CX5HX5114.0°108.9°
NX5CX5CX6113.6°111.1°
NX5CX5HX5107.7°106.0°
CX5NX5C10119.9°123.2°
CX5NX5HB120.0°118.4°
CX6CX5HX5107.5°110.0°
CX5CX6OX6109.9°111.0°
CX5CX6CX7118.1°111.9°
CX5CX6HX6102.9°110.6°
C10NX5HB120.0°118.5°
NX5C10O10123.9°126.5°
NX5C10C11117.5°114.0°
O10C10C11118.6°119.5°
C10C11H111109.5°112.5°
C10C11H112109.5°112.4°
C10C11H113109.4°115.3°
H111C11H112109.4°105.3°
H111C11H113109.5°105.2°
H112C11H113109.5°105.2°
OX6CX6CX7109.6°106.6°
OX6CX6HX6112.7°108.9°
CX7CX6HX6103.3°107.6°
CX6CX7OX7109.2°107.9°
CX6CX7CX8111.9°113.8°
CX6CX7HX7107.0°109.6°
OX7CX7CX8106.0°108.6°
OX7CX7HX7112.7°106.2°
CX7OX7HC109.5°106.3°
CX8CX7HX7110.1°110.6°
CX7CX8OX8113.7°108.7°
CX7CX8CX9107.2°115.4°
CX7CX8HX8109.4°109.9°
OX8CX8CX9112.7°107.7°
OX8CX8HX8103.5°106.2°
CX8OX8HD109.5°106.2°
CX9CX8HX8110.5°108.6°
CX8CX9NX6112.7°113.0°
CX8CX9HX91108.6°110.3°
CX8CX9HX92107.6°111.3°
NX6CX9HX91108.7°106.3°
NX6CX9HX92107.6°107.5°
CX9NX6C12125.1°122.7°
CX9NX6HE117.5°117.4°
HX91CX9HX92111.7°108.2°
C12NX6HE117.5°119.9°
NX6C12O12121.2°124.6°
NX6C12C1G122.5°116.1°
O12C12C1G116.2°119.3°
C12C1GCD1119.8°118.9°
C12C1GCD2121.4°118.9°
CD1C1GCD2118.7°122.3°
C1GCD1CE1121.2°118.9°
C1GCD1HD1119.4°121.7°
C1GCD2CE2120.6°118.8°
C1GCD2HD2119.7°121.7°
CE1CD1HD1119.4°119.4°
CD1CE1C1Z119.7°120.0°
CD1CE1HE1120.2°119.1°
C1ZCE1HE1120.2°120.9°
CE1C1ZCE2120.6°120.0°
CE1C1ZC2G118.8°119.9°
CE2CD2HD2119.7°119.4°
CD2CE2C1Z119.2°120.0°
CD2CE2HE2120.4°119.1°
C1ZCE2HE2120.4°120.9°
CE2C1ZC2G120.6°120.1°
C1ZC2GCY1120.1°120.0°
C1ZC2GCY2120.7°120.0°
CY1C2GCY2119.2°120.0°
C2GCY1CG1120.9°120.0°
C2GCY1HY1119.6°120.8°
C2GCY2CG2120.5°120.0°
C2GCY2HY2119.7°120.8°
CG1CY1HY1119.5°119.2°
CY1CG1C2Z119.6°120.0°
CY1CG1HG1120.2°120.0°
CG2CY2HY2119.7°119.2°
CY2CG2C2Z119.8°120.0°
CY2CG2HG2120.1°120.0°
C2ZCG1HG1120.2°120.0°
CG1C2ZCG2119.9°120.0°
CG1C2ZH2Z120.0°120.0°
C2ZCG2HG2120.1°120.0°
CG2C2ZH2Z120.1°120.0°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O1ACX1O1BCX2176.3°179.9°
O1ACX1O1BH1B179.9°0.0°
O1ACX1CX2OX274.8°124.8°
O1ACX1CX2CX342.9°120.0°
O1ACX1CX2OX6172.9°5.6°
O1BCX1CX2OX2108.6°55.1°
O1BCX1CX2CX3133.7°60.1°
O1BCX1CX2OX63.6°174.3°
CX2CX1O1BH1B3.7°179.9°
CX1CX2OX2CX3121.9°118.6°
CX1CX2OX2OX6116.3°120.9°
CX1CX2CX3OX6128.5°126.6°
CX1CX2OX2CO255.6°60.1°
CX1CX2CX3CX473.6°73.6°
CX1CX2CX3HX31166.7°50.1°
CX1CX2CX3HX3247.3°165.4°
CX1CX2OX6CX671.0°68.4°
OX2CX2CX3OX6116.2°119.9°
CX2OX2CO2HO21179.9°107.0°
CX2OX2CO2HO2254.6°132.2°
CX2OX2CO2HO2354.8°12.7°
OX2CX2CX3CX4171.1°172.9°
OX2CX2CX3HX3151.5°63.4°
OX2CX2CX3HX3267.9°51.9°
OX2CX2OX6CX6177.5°175.9°
CX3CX2OX2CO266.3°178.7°
CX2CX3CX4HX31119.7°124.4°
CX2CX3CX4HX32120.9°121.2°
CX2CX3HX31HX32121.0°118.1°
CX2CX3CX4OX4176.9°171.1°
CX2CX3CX4CX554.8°50.5°
CX2CX3CX4HX463.3°72.0°
CX3CX2OX6CX659.4°57.8°
OX6CX2OX2CO2171.9°60.8°
OX6CX2CX3CX454.9°52.9°
OX6CX2CX3HX3164.8°176.7°
OX6CX2CX3HX32175.9°68.0°
CX2OX6CX6CX560.2°58.7°
CX2OX6CX6CX7168.5°179.1°
CX2OX6CX6HX654.0°63.3°
OX2CO2HO21HO22125.3°120.4°
OX2CO2HO21HO23125.5°119.4°
OX2CO2HO22HO23144.7°119.3°
HO21CO2HO22HO23144.5°120.1°
CX4CX3HX31HX32121.0°117.0°
CX3CX4OX4CX5124.0°121.0°
CX3CX4OX4HX4117.6°118.6°
CX3CX4CX5HX4117.5°122.2°
CX3CX4OX4HA121.9°14.7°
CX3CX4CX5NX5179.7°173.7°
CX3CX4CX5CX657.6°50.5°
CX3CX4CX5HX561.3°70.5°
HX31CX3CX4OX457.2°64.4°
HX31CX3CX4CX564.8°174.9°
HX31CX3CX4HX4177.0°52.4°
HX32CX3CX4OX462.2°49.9°
HX32CX3CX4CX5175.8°70.8°
HX32CX3CX4HX457.6°166.7°
OX4CX4CX5HX4119.8°118.4°
OX4CX4CX5NX557.6°67.0°
OX4CX4CX5CX6179.8°169.8°
OX4CX4CX5HX561.4°48.8°
CX5CX4OX4HA114.1°106.3°
CX4CX5NX5CX6118.1°122.9°
CX4CX5NX5HX5123.0°117.6°
CX4CX5CX6HX5123.0°120.4°
CX4CX5NX5C10121.2°117.6°
CX4CX5NX5HB58.8°62.4°
CX4CX5CX6OX657.9°53.7°
CX4CX5CX6CX7175.4°172.6°
CX4CX5CX6HX662.4°67.4°
HX4CX4OX4HA4.3°133.3°
HX4CX4CX5NX562.2°51.4°
HX4CX4CX5CX659.9°71.7°
HX4CX4CX5HX5178.8°167.2°
NX5CX5CX6HX5119.0°117.0°
CX5NX5C10HB180.0°180.0°
CX5NX5C10O106.1°0.0°
CX5NX5C10C11174.4°179.9°
NX5CX5CX6OX6175.9°176.3°
NX5CX5CX6CX757.4°64.8°
NX5CX5CX6HX655.5°55.2°
CX6CX5NX5C10120.7°119.5°
CX6CX5NX5HB59.3°60.5°
CX5CX6OX6CX7131.4°122.2°
CX5CX6OX6HX6114.2°122.0°
CX5CX6CX7HX6112.8°121.7°
CX5CX6CX7OX759.2°55.2°
CX5CX6CX7CX8176.3°175.7°
CX5CX6CX7HX763.0°60.0°
HX5CX5NX5C101.8°0.0°
HX5CX5NX5HB178.2°180.0°
HX5CX5CX6OX665.1°66.7°
HX5CX5CX6CX761.6°52.2°
HX5CX5CX6HX6174.6°172.2°
NX5C10O10C11179.5°179.9°
NX5C10C11H111173.2°120.8°
NX5C10C11H11253.2°120.5°
NX5C10C11H11366.8°0.1°
HBNX5C10O10173.9°180.0°
HBNX5C10C115.7°0.1°
O10C10C11H1117.3°59.3°
O10C10C11H112127.3°59.4°
O10C10C11H113112.7°179.9°
C10C11H111H112120.0°122.8°
C10C11H111H113120.0°126.3°
C10C11H112H113120.0°126.3°
H111C11H112H113120.0°110.9°
OX6CX6CX7HX6120.4°116.7°
OX6CX6CX7OX767.6°66.4°
OX6CX6CX7CX849.5°54.1°
OX6CX6CX7HX7170.1°178.4°
CX6CX7OX7CX8120.7°123.7°
CX6CX7OX7HX7118.8°117.4°
CX6CX7CX8HX7118.8°123.8°
CX6CX7OX7HC97.9°171.8°
CX6CX7CX8OX858.8°55.7°
CX6CX7CX8CX9176.1°176.8°
CX6CX7CX8HX856.3°60.1°
HX6CX6CX7OX7172.0°176.9°
HX6CX6CX7CX870.9°62.6°
HX6CX6CX7HX749.8°61.7°
OX7CX7CX8HX7122.2°116.1°
OX7CX7CX8OX8177.8°175.8°
OX7CX7CX8CX957.1°63.1°
OX7CX7CX8HX862.7°60.0°
CX8CX7OX7HC141.4°48.1°
CX7CX8OX8CX9122.1°125.6°
CX7CX8OX8HX8118.6°118.1°
CX7CX8CX9HX8119.1°123.8°
CX7CX8OX8HD11.3°69.2°
CX7CX8CX9NX6174.3°61.3°
CX7CX8CX9HX9153.8°179.9°
CX7CX8CX9HX9267.3°59.8°
HX7CX7OX7HC20.9°70.8°
HX7CX7CX8OX860.0°68.1°
HX7CX7CX8CX965.1°53.0°
HX7CX7CX8HX8175.1°176.2°
OX8CX8CX9HX8115.2°114.6°
OX8CX8CX9NX660.0°60.3°
OX8CX8CX9HX91179.5°58.5°
OX8CX8CX9HX9258.4°178.6°
CX9CX8OX8HD110.8°165.2°
CX8CX9NX6HX91120.5°121.1°
CX8CX9NX6HX92118.4°123.2°
CX8CX9HX91HX92118.5°121.9°
CX8CX9NX6C1279.4°120.0°
CX8CX9NX6HE100.6°64.1°
HX8CX8OX8HD129.8°48.9°
HX8CX8CX9NX655.2°174.9°
HX8CX8CX9HX9165.3°56.1°
HX8CX8CX9HX92173.6°64.0°
NX6CX9HX91HX92118.6°115.3°
CX9NX6C12HE180.0°175.8°
CX9NX6C12O1222.3°0.0°
CX9NX6C12C1G157.5°178.8°
HX91CX9NX6C1241.0°118.9°
HX91CX9NX6HE139.0°57.0°
HX92CX9NX6C12162.1°3.1°
HX92CX9NX6HE17.8°172.7°
NX6C12O12C1G179.8°178.8°
NX6C12C1GCD15.5°153.0°
NX6C12C1GCD2173.9°27.0°
HENX6C12O12157.7°175.8°
HENX6C12C1G22.5°3.0°
O12C12C1GCD1174.8°25.9°
O12C12C1GCD25.8°154.1°
C12C1GCD1CD2179.4°180.0°
C12C1GCD1CE1179.2°180.0°
C12C1GCD1HD10.8°0.0°
C12C1GCD2CE2179.2°180.0°
C12C1GCD2HD20.8°0.0°
C1GCD1CE1HD1180.0°180.0°
C1GCD1CE1C1Z0.1°0.0°
C1GCD1CE1HE1179.9°180.0°
CD1C1GCD2CE20.1°0.0°
CD1C1GCD2HD2179.8°180.0°
CD2C1GCD1CE10.2°0.0°
CD2C1GCD1HD1179.8°180.0°
C1GCD2CE2HD2180.0°180.0°
C1GCD2CE2C1Z0.1°0.0°
C1GCD2CE2HE2179.9°179.9°
CD1CE1C1ZHE1180.0°180.0°
CD1CE1C1ZCE20.1°0.0°
CD1CE1C1ZC2G177.0°179.9°
HD1CD1CE1C1Z179.9°180.0°
HD1CD1CE1HE10.1°0.0°
CE1C1ZCE2CD20.1°0.0°
CE1C1ZCE2C2G177.0°179.9°
CE1C1ZCE2HE2179.9°179.9°
CE1C1ZC2GCY121.6°90.0°
CE1C1ZC2GCY2157.3°90.0°
HE1CE1C1ZCE2179.9°180.0°
HE1CE1C1ZC2G3.0°0.1°
CD2CE2C1ZHE2180.0°179.9°
CD2CE2C1ZC2G177.0°179.9°
HD2CD2CE2C1Z179.9°180.0°
HD2CD2CE2HE20.2°0.1°
CE2C1ZC2GCY1155.5°90.1°
CE2C1ZC2GCY225.6°89.9°
HE2CE2C1ZC2G3.1°0.0°
C1ZC2GCY1CY2178.9°180.0°
C1ZC2GCY1CG1178.8°179.9°
C1ZC2GCY1HY11.2°0.0°
C1ZC2GCY2CG2178.6°180.0°
C1ZC2GCY2HY21.4°0.0°
C2GCY1CG1HY1180.0°180.0°
CY1C2GCY2CG20.3°0.0°
CY1C2GCY2HY2179.7°180.0°
C2GCY1CG1C2Z0.1°0.1°
C2GCY1CG1HG1180.0°180.0°
CY2C2GCY1CG10.1°0.1°
CY2C2GCY1HY1179.9°180.0°
C2GCY2CG2HY2180.0°180.0°
C2GCY2CG2C2Z0.2°0.0°
C2GCY2CG2HG2179.8°180.0°
CY1CG1C2ZHG1180.0°179.9°
CY1CG1C2ZCG20.1°0.1°
CY1CG1C2ZH2Z179.9°180.0°
HY1CY1CG1C2Z179.9°179.9°
HY1CY1CG1HG10.0°0.1°
CY2CG2C2ZCG10.0°0.0°
CY2CG2C2ZHG2180.0°180.0°
CY2CG2C2ZH2Z180.0°180.0°
HY2CY2CG2C2Z179.7°180.0°
HY2CY2CG2HG20.3°0.0°
CG1C2ZCG2H2Z180.0°180.0°
CG1C2ZCG2HG2180.0°180.0°
HG1CG1C2ZCG2179.9°179.9°
HG1CG1C2ZH2Z0.1°0.1°
HG2CG2C2ZH2Z0.0°0.0°

222624

PDB entries from 2024-07-17

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