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5A3

Bonds
First atomSecond atomBond order typeDistance
(experimental model)
Distance
(ideal model)
Properties
O42PA2doub1.48Å1.48Å
O31PA1doub1.48Å1.49Å
O32PA2sing1.61Å1.47Å
PA2O22sing1.61Å1.47Å
PA2O12sing1.61Å1.62Å
O21PA1sing1.61Å1.49Å
PA1O11sing1.61Å1.63Å
PA1O41sing1.61Å1.62Å
O11C1sing1.43Å1.44Å
O12C2sing1.43Å1.45Å
C2C1sing1.53Å1.56Å
C2C3sing1.53Å1.53Å
C1C6sing1.53Å1.53Å
O46PA6doub1.48Å1.48Å
O33PA3doub1.48Å1.46Å
O43PA3sing1.61Å1.47Å
O13PA3sing1.61Å1.60Å
O13C3sing1.43Å1.45Å
PA3O23sing1.61Å1.50Å
C3C4sing1.53Å1.54Å
C6O16sing1.43Å1.46Å
C6C5sing1.53Å1.51Å
PA6O36sing1.61Å1.47Å
PA6O16sing1.61Å1.64Å
PA6O26sing1.61Å1.48Å
C4C5sing1.53Å1.52Å
C4O14sing1.43Å1.43Å
C5O15sing1.43Å1.38Å
O15PA5sing1.61Å1.60Å
O14PA4sing1.61Å1.61Å
O34PA4doub1.48Å1.50Å
O24PA4sing1.61Å1.46Å
PA4O44sing1.61Å1.49Å
PA5CB5sing1.82Å1.90Å
PA5O25doub1.48Å1.64Å
PA5O35sing1.61Å1.60Å
CB5PB5sing1.82Å1.84Å
O55PB5doub1.48Å1.61Å
PB5O75sing1.61Å1.64Å
PB5O65sing1.61Å1.49Å
C2H1sing1.09Å1.10Å
C1H2sing1.09Å1.10Å
C4H3sing1.09Å1.10Å
C5H4sing1.09Å1.10Å
C6H5sing1.09Å1.10Å
C3H6sing1.09Å1.10Å
O75H7sing0.97Å0.95Å
O65H8sing0.97Å0.95Å
CB5H9sing1.09Å1.10Å
CB5H10sing1.09Å1.10Å
O35H11sing0.97Å0.95Å
O36H12sing0.97Å0.95Å
O26H13sing0.97Å0.95Å
O41H14sing0.97Å0.95Å
O21H15sing0.97Å0.95Å
O22H16sing0.97Å0.95Å
O32H17sing0.97Å0.95Å
O43H18sing0.97Å0.95Å
O23H19sing0.97Å0.95Å
O24H20sing0.97Å0.95Å
O44H21sing0.97Å0.95Å
Angles
First atomSecond atomThird atomAngle
(experimental model)
Angle
(ideal model)
O42PA2O32114.5°109.5°
O42PA2O22115.7°109.5°
O42PA2O12106.5°109.5°
O31PA1O21119.4°109.5°
O31PA1O11108.2°109.5°
O31PA1O41106.3°109.5°
O32PA2O22114.9°109.5°
O32PA2O1299.7°109.5°
PA2O32H17109.5°114.0°
O22PA2O12103.0°109.5°
PA2O22H16109.5°114.0°
PA2O12C2121.9°123.0°
O21PA1O11105.1°109.5°
O21PA1O41111.9°109.5°
PA1O21H15109.5°114.0°
O11PA1O41105.1°109.5°
PA1O11C1120.2°123.1°
PA1O41H14109.5°114.0°
O11C1C2110.0°109.5°
O11C1C6106.2°109.5°
O11C1H2110.2°109.4°
O12C2C1110.6°109.5°
O12C2C3109.7°109.5°
O12C2H1109.2°109.4°
C1C2C3111.3°109.5°
C2C1C6113.0°109.5°
C1C2H1107.8°109.5°
C2C1H2108.6°109.5°
C2C3O13109.1°109.5°
C2C3C4111.2°109.5°
C3C2H1108.1°109.5°
C2C3H6108.9°109.5°
C1C6O16109.5°109.5°
C1C6C5112.4°109.5°
C6C1H2108.9°109.5°
C1C6H5108.3°109.5°
O46PA6O36115.9°109.5°
O46PA6O16102.7°109.5°
O46PA6O26114.5°109.5°
O33PA3O43116.4°109.5°
O33PA3O13102.5°109.5°
O33PA3O23115.1°109.4°
O43PA3O13103.9°109.5°
O43PA3O23113.4°109.5°
PA3O43H18109.5°114.0°
PA3O13C3123.2°123.0°
O13PA3O23103.2°109.5°
O13C3C4108.8°109.4°
O13C3H6110.0°109.5°
PA3O23H19109.5°114.0°
C3C4C5112.6°109.5°
C3C4O14109.1°109.5°
C3C4H3109.3°109.5°
C4C3H6108.8°109.5°
O16C6C5108.8°109.5°
C6O16PA6122.5°123.0°
O16C6H5109.3°109.5°
C6C5C4115.0°109.4°
C6C5O15106.1°109.5°
C6C5H4109.6°109.5°
C5C6H5108.5°109.5°
O36PA6O16107.6°109.5°
O36PA6O26112.9°109.4°
PA6O36H12109.5°114.0°
O16PA6O26101.2°109.5°
PA6O26H13109.5°114.0°
C5C4O14105.3°109.4°
C4C5O15104.9°109.5°
C5C4H3109.6°109.5°
C4C5H4109.5°109.5°
C4O14PA4125.7°123.0°
O14C4H3110.9°109.5°
C5O15PA5119.1°123.0°
O15C5H4111.6°109.5°
O15PA5CB5105.9°109.5°
O15PA5O25113.0°109.5°
O15PA5O35111.4°109.4°
O14PA4O34106.6°109.4°
O14PA4O24103.7°109.4°
O14PA4O44100.5°109.5°
O34PA4O24113.5°109.5°
O34PA4O44114.4°109.5°
O24PA4O44116.0°109.5°
PA4O24H20109.5°114.0°
PA4O44H21109.5°114.0°
CB5PA5O25112.4°109.5°
CB5PA5O35105.5°109.5°
PA5CB5PB5110.4°109.5°
PA5CB5H9109.3°109.5°
PA5CB5H10109.3°109.4°
O25PA5O35108.4°109.4°
PA5O35H11109.5°114.0°
CB5PB5O55103.5°109.5°
CB5PB5O75108.8°109.5°
CB5PB5O65111.3°109.5°
PB5CB5H9109.2°109.5°
PB5CB5H10109.2°109.5°
O55PB5O75107.8°109.5°
O55PB5O65112.0°109.5°
O75PB5O65113.0°109.5°
PB5O75H7109.5°114.0°
PB5O65H8109.5°114.0°
H9CB5H10109.5°109.5°
Dihedrals
First atomSecond atomThird atomFourth atomTorsion
(experimental model)
Torsion
(ideal model)
O42PA2O32O22137.4°120.0°
O42PA2O32O12113.2°120.0°
O42PA2O22O12115.7°120.0°
O42PA2O12C223.8°55.0°
O42PA2O22H160.0°60.0°
O42PA2O32H170.0°180.0°
O31PA1O21O11121.5°120.0°
O31PA1O21O41125.0°120.0°
O31PA1O11O41113.2°120.0°
O31PA1O11C1178.8°55.0°
O31PA1O41H1466.5°180.0°
O31PA1O21H150.0°60.0°
O32PA2O22O12107.4°120.0°
O32PA2O12C2143.1°65.0°
O32PA2O22H16136.9°60.0°
O22PA2O12C298.3°175.0°
O22PA2O32H17137.4°60.0°
PA2O12C2C1109.0°120.0°
PA2O12C2C3127.9°120.0°
PA2O12C2H19.5°0.0°
O12PA2O22H16115.7°180.0°
O12PA2O32H17113.3°60.0°
O21PA1O11O41118.2°120.0°
O21PA1O11C152.6°175.0°
O21PA1O41H14161.5°60.0°
PA1O11C1C2120.4°120.0°
PA1O11C1C6117.0°120.0°
PA1O11C1H20.7°0.0°
O11PA1O41H1448.0°60.0°
O11PA1O21H15121.5°180.0°
O41PA1O11C165.6°65.0°
O41PA1O21H15125.0°60.0°
O11C1C2O1249.2°60.0°
O11C1C2C6118.5°120.0°
O11C1C2H2120.6°120.0°
O11C1C2C3171.5°180.0°
O11C1C6H2118.6°119.9°
O11C1C6O1669.3°60.0°
O11C1C6C5169.7°179.9°
O11C1C2H170.1°59.9°
O11C1C6H549.8°60.1°
O12C2C1C3122.2°120.0°
O12C2C1H1119.3°119.9°
O12C2C3H1119.1°120.0°
O12C2C1C669.3°60.0°
O12C2C3O1351.7°60.0°
O12C2C3C468.4°60.0°
O12C2C1H2169.9°180.0°
O12C2C3H6171.8°180.0°
C1C2C3H1118.2°120.0°
C2C1C6H2120.7°120.0°
C1C2C3O13174.4°180.0°
C1C2C3C454.4°60.0°
C2C1C6O16170.0°180.0°
C2C1C6C548.9°60.0°
C2C1C6H570.9°60.0°
C1C2C3H665.5°60.0°
C3C2C1C653.0°60.0°
C2C3O13PA3121.7°120.0°
C2C3O13C4121.4°120.0°
C2C3O13H6119.4°120.0°
C2C3C4H6119.9°120.0°
C2C3C4C553.2°60.0°
C2C3C4O14169.7°180.0°
C3C2C1H267.9°60.0°
C2C3C4H368.9°60.0°
C1C6O16C5123.2°120.0°
C1C6O16H5118.5°120.0°
C1C6C5H5119.7°120.0°
C1C6O16PA6118.0°120.0°
C1C6C5C448.1°60.0°
C1C6C5O15163.6°180.0°
C6C1C2H1171.4°180.0°
C1C6C5H475.8°60.0°
O46PA6O16C696.9°55.0°
O46PA6O36O16114.3°120.0°
O46PA6O36O26134.9°120.0°
O46PA6O16O26118.6°120.0°
O46PA6O36H120.0°180.0°
O46PA6O26H130.0°60.0°
O33PA3O43O13111.8°120.0°
O33PA3O43O23136.9°120.0°
O33PA3O13O23119.9°120.0°
O33PA3O13C363.9°55.0°
O33PA3O43H180.0°60.0°
O33PA3O23H190.0°180.0°
O43PA3O13O23118.6°120.0°
O43PA3O13C3174.6°175.0°
O43PA3O23H19137.5°60.0°
PA3O13C3C4116.8°120.0°
PA3O13C3H62.3°0.0°
O13PA3O43H18111.8°180.0°
O13PA3O23H19110.8°60.0°
C3O13PA3O2356.0°65.0°
O13C3C4H6119.9°120.0°
O13C3C4C5173.4°180.0°
O13C3C4O1470.1°60.0°
O13C3C2H167.4°60.0°
O13C3C4H351.3°60.0°
O23PA3O43H18136.9°60.0°
C3C4C5C650.6°60.0°
C3C4C5O14118.8°120.0°
C3C4C5H3121.9°120.0°
C3C4O14H3120.5°120.0°
C3C4C5O15166.7°180.0°
C3C4O14PA4112.3°120.0°
C4C3C2H1172.6°180.0°
C3C4C5H473.4°60.0°
O16C6C5H5118.8°120.0°
C6O16PA6O3625.9°65.0°
C6O16PA6O26144.4°175.0°
O16C6C5C4169.6°180.0°
O16C6C5O1574.9°60.0°
O16C6C1H249.3°60.0°
O16C6C5H445.7°60.0°
C5C6O16PA6118.8°120.0°
C6C5C4O15116.1°120.0°
C6C5C4H4124.0°120.0°
C6C5C4O14169.3°180.0°
C6C5O15H4119.3°120.0°
C6C5O15PA5121.9°120.0°
C5C6C1H271.7°60.0°
C6C5C4H371.3°60.0°
O36PA6O16O26118.6°119.9°
O36PA6O26H13135.6°60.1°
PA6O16C6H50.4°0.0°
O16PA6O36H12114.3°60.0°
O16PA6O26H13109.7°180.0°
O26PA6O36H12134.9°60.0°
C5C4O14H3118.5°120.0°
C4C5O15H4118.5°120.0°
C4C5O15PA5116.0°120.0°
C5C4O14PA4126.6°120.0°
C4C5C6H571.6°60.0°
C5C4C3H666.7°60.0°
O14C4C5O1574.6°60.0°
C4O14PA4O3421.6°55.0°
C4O14PA4O2498.5°175.0°
C4O14PA4O44141.2°65.0°
O14C4C5H445.4°60.0°
O14C4C3H649.8°59.9°
C5O15PA5CB5128.2°175.0°
C5O15PA5O254.7°55.0°
C5O15PA5O35117.6°65.0°
O15C5C4H344.8°60.0°
O15C5C6H543.9°60.0°
O15PA5CB5O25123.9°120.0°
O15PA5CB5O35118.2°120.0°
O15PA5O25O35123.9°119.9°
O15PA5CB5PB5160.5°180.0°
PA5O15C5H42.6°0.0°
O15PA5CB5H979.3°60.0°
O15PA5CB5H1040.4°60.0°
O15PA5O35H11125.0°60.0°
O14PA4O34O24113.6°119.9°
O14PA4O34O44110.1°120.0°
O14PA4O24O44109.1°120.0°
PA4O14C4H38.1°0.0°
O14PA4O24H20115.3°180.0°
O14PA4O44H21113.8°60.0°
O34PA4O24O44135.6°120.0°
O34PA4O24H200.0°60.1°
O34PA4O44H210.0°180.0°
O24PA4O44H21135.1°60.0°
O44PA4O24H20135.6°60.0°
CB5PA5O25O35116.2°120.0°
PA5CB5PB5H9120.2°120.1°
PA5CB5PB5H10120.2°119.9°
PA5CB5PB5O55177.8°60.0°
PA5CB5PB5O7567.8°59.9°
PA5CB5PB5O6557.3°180.0°
PA5CB5H9H10119.6°120.0°
CB5PA5O35H11120.6°60.0°
O25PA5CB5PB575.6°60.0°
O25PA5CB5H944.6°180.0°
O25PA5CB5H10164.3°60.0°
O25PA5O35H110.0°180.0°
O35PA5CB5PB542.3°60.0°
O35PA5CB5H9162.5°60.0°
O35PA5CB5H1077.8°180.0°
CB5PB5O55O75115.1°120.0°
CB5PB5O55O65120.0°120.0°
CB5PB5O75O65124.1°120.0°
CB5PB5O75H7111.6°60.0°
CB5PB5O65H8115.3°180.0°
PB5CB5H9H10119.6°120.0°
O55PB5O75O65124.3°120.0°
O55PB5O75H70.0°180.0°
O55PB5O65H80.0°60.0°
O55PB5CB5H957.6°60.0°
O55PB5CB5H1062.1°180.0°
O75PB5O65H8122.0°60.0°
O75PB5CB5H9172.0°180.0°
O75PB5CB5H1052.3°60.0°
O65PB5O75H7124.3°60.0°
O65PB5CB5H962.9°60.0°
O65PB5CB5H10177.4°60.0°
H1C2C1H250.5°60.0°
H1C2C3H652.7°60.0°
H2C1C6H5168.4°180.0°
H3C4C5H4164.7°180.0°
H3C4C3H6171.2°180.0°
H4C5C6H5164.5°180.0°

223790

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