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KIMIA PENGKOMPUTAN

pengiraan; panjang ikatan, sudut ikatan dan torsional angel

Home | GluKosa | MoLekuL GlukOSa | PeNGiraaN GluKoSa | PenGaTurCaraaN | RuJUkaN

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panjang ikatan

 

ATOMS                                ACTUAL       OPTIMAL

***************************************

H(24)-O(12)                            0.9420             0.9610

H(23)-O(11)                            0.9420             0.9610

H(22)-O(10)                            0.9420             0.9610

H(20)-O(8)                              0.9420             0.9610

H(19)-C(7)                              1.1110             1.1110

H(17)-C(6)                              1.1130             1.1110

H(16)-C(4)                              1.1130             1.1090

H(21)-O(9)                              0.9420             0.9610

O(9)-C(1)                                1.4020             1.4010

H(18)-C(7)                              1.1110             1.1110

O(8)-C(7)                                1.4128             1.4080

C(7)-C(6)                                1.5743             1.5050

C(6)-O(5)                                1.4020             1.3820

O(12)-C(4)                              1.4020             1.4100

O(5)-C(4)                                1.4055             1.3910

H(15)-C(3)                              1.1130             1.1110

O(11)-C(3)                              1.4020             1.4010

C(4)-C(3)                                1.5230             1.4960

C(3)-C(2)                                1.5230             1.5050

H(14)-C(2)                              1.1130             1.1110

O(10)-C(2)                              1.4020             1.4010

H(13)-C(1)                              1.1130             1.1110

C(6)-C(1)                                1.5230             1.5050

C(2)-C(1)                                1.5230             1.5050

* dalam unit Angstrom

sudut ikatan
 

ATOMS                                ACTUAL       OPTIMAL

***************************************

 

H(20)-O(8)-C(7)                     106.9000         106.9000

H(18)-C(7)-H(19)                   109.4000         109.4000

H(19)-C(7)-O(8)                     113.0454         106.7000

H(19)-C(7)-C(6)                     109.4100         109.4100

H(18)-C(7)-O(8)                     109.3546         106.7000

H(18)-C(7)-C(6)                     109.4100         109.4100

O(8)-C(7)-C(6)                       106.1337         107.4000

H(23)-O(11)-C(3)                   120.0000         106.9000

H(21)-O(9)-C(1)                     120.0000         106.9000

H(17)-C(6)-C(7)                     114.2119         109.3900

H(17)-C(6)-O(5)                     106.7000         106.7000

H(17)-C(6)-C(1)                     109.3900         109.3900

C(7)-C(6)-O(5)                       110.7714         107.7000

C(7)-C(6)-C(1)                       108.0710         109.5100

O(5)-C(6)-C(1)                       107.5000         107.7000

H(24)-O(12)-C(4)                   120.0000         106.9000

C(6)-O(5)-C(4)                       106.7678         106.8000

H(16)-C(4)-O(12)                   108.2504         106.7000

H(16)-C(4)-O(5)                     110.5944         106.7000

H(16)-C(4)-C(3)                     110.5944         109.3900

O(12)-C(4)-O(5)                     109.9259         97.0000

O(12)-C(4)-C(3)                     109.9259         107.7000

O(5)-C(4)-C(3)                       107.5527         107.7000

H(15)-C(3)-O(11)                   109.5000         106.7000

H(15)-C(3)-C(4)                     109.4793         109.3900

H(15)-C(3)-C(2)                     109.4793         109.3900

O(11)-C(3)-C(4)                     109.4493         107.7000

O(11)-C(3)-C(2)                     109.4493         107.7000

C(4)-C(3)-C(2)                       109.4700         109.5100

H(22)-O(10)-C(2)                   120.0000         106.9000

H(13)-C(1)-O(9)                     109.5000         106.7000

H(13)-C(1)-C(6)                     109.4793         109.3900

H(13)-C(1)-C(2)                     109.4793         109.3900

O(9)-C(1)-C(6)                       109.4493         107.7000

O(9)-C(1)-C(2)                       109.4493         107.7000

C(6)-C(1)-C(2)                       109.4700         109.5100

H(14)-C(2)-O(10)                   109.5000         106.7000

H(14)-C(2)-C(3)                     109.4793         109.3900

H(14)-C(2)-C(1)                     109.4793         109.3900

O(10)-C(2)-C(3)                     109.4493         107.7000

O(10)-C(2)-C(1)                     109.4493         107.7000

C(3)-C(2)-C(1)                       109.4700         109.5100

* dalam unit darjah

torsional angle

 

ATOMS                                ACTUAL      

****************************

 

H(21)-O(9)-C(1)-C(2)            -180.0000       

H(21)-O(9)-C(1)-C(6)            -60.0283         

H(21)-O(9)-C(1)-H(13)          59.9859          

H(20)-O(8)-C(7)-C(6)            -178.7695       

H(20)-O(8)-C(7)-H(18)          -60.8464         

H(20)-O(8)-C(7)-H(19)          61.2958          

O(8)-C(7)-C(6)-C(1)              -123.2409       

O(8)-C(7)-C(6)-O(5)              119.2392        

O(8)-C(7)-C(6)-H(17)            -1.2606           

H(18)-C(7)-C(6)-C(1)             118.8729        

H(18)-C(7)-C(6)-O(5)            1.3529

H(18)-C(7)-C(6)-H(17)           -119.1468       

H(19)-C(7)-C(6)-C(1)             -0.9653           

H(19)-C(7)-C(6)-O(5)            -118.4852       

H(19)-C(7)-C(6)-H(17)           121.0150        

C(1)-C(6)-O(5)-C(4)              73.1730          

C(7)-C(6)-O(5)-C(4)              -168.9581       

H(17)-C(6)-O(5)-C(4)            -44.0871         

H(24)-O(12)-C(4)-C(3)          180.0000        

H(24)-O(12)-C(4)-O(5)          -61.7952         

H(24)-O(12)-C(4)-H(16)        59.1024          

C(6)-O(5)-C(4)-C(3)              -73.0930         

C(6)-O(5)-C(4)-O(12)            167.2456        

C(6)-O(5)-C(4)-H(16)            47.7689          

H(23)-O(11)-C(3)-C(2)          180.0000        

H(23)-O(11)-C(3)-C(4)          60.0283          

H(23)-O(11)-C(3)-H(15)        -59.9859         

O(5)-C(4)-C(3)-C(2)              61.1890          

O(12)-C(4)-C(3)-C(2)            -179.1496       

H(16)-C(4)-C(3)-C(2)             -59.6729         

O(5)-C(4)-C(3)-O(11)            -178.8520       

O(12)-C(4)-C(3)-O(11)          -59.1906         

H(16)-C(4)-C(3)-O(11)          60.2862          

O(5)-C(4)-C(3)-H(15)            -58.8252         

O(12)-C(4)-C(3)-H(15)          60.8362          

H(16)-C(4)-C(3)-H(15)           -179.6870       

C(4)-C(3)-C(2)-C(1)               -50.1001         

C(4)-C(3)-C(2)-O(10)            -170.0592       

C(4)-C(3)-C(2)-H(14)             69.9140          

O(11)-C(3)-C(2)-C(1)            -170.0592       

O(11)-C(3)-C(2)-O(10)          69.9818          

O(11)-C(3)-C(2)-H(14)          -50.0450         

H(15)-C(3)-C(2)-C(1)             69.9140          

H(15)-C(3)-C(2)-O(10)          -50.0450         

H(15)-C(3)-C(2)-H(14)           -170.0718       

H(22)-O(10)-C(2)-C(1)          180.0000        

H(22)-O(10)-C(2)-C(3)          -60.0283         

H(22)-O(10)-C(2)-H(14)        59.9859          

O(5)-C(6)-C(1)-C(2)              -61.4445         

C(7)-C(6)-C(1)-C(2)               178.9500        

H(17)-C(6)-C(1)-C(2)             54.0481          

O(5)-C(6)-C(1)-O(9)              178.5964        

C(7)-C(6)-C(1)-O(9)              58.9909          

H(17)-C(6)-C(1)-O(9)            -65.9109         

O(5)-C(6)-C(1)-H(13)            58.5696          

C(7)-C(6)-C(1)-H(13)             -61.0359         

H(17)-C(6)-C(1)-H(13)           174.0623        

C(3)-C(2)-C(1)-C(6)               50.1916          

O(10)-C(2)-C(1)-C(6)            170.1506        

H(14)-C(2)-C(1)-C(6)             -69.8226         

C(3)-C(2)-C(1)-O(9)              170.1506        

O(10)-C(2)-C(1)-O(9)            -69.8904         

H(14)-C(2)-C(1)-O(9)            50.1364          

C(3)-C(2)-C(1)-H(13)             -69.8226         

O(10)-C(2)-C(1)-H(13)          50.1364          

H(14)-C(2)-C(1)-H(13)           170.1632        

* dalam unit darjah