In the results windows the Details tab entails the details of the calculation performed.

JOB Details : Includes path and filenames

NMR Details : Details of the NMR parameters utilized in the back calculations of NOESY peak volumes

DISCON Details : Lists the parameters and conformations that are used in the calculations

GA Details : Lists the genetic algorithm parameters utilized in the calculations

Details of the selected solution :

A .An example for a NOESY parameter is given below :

Interproton Distance : Noe-7-3

Experimental value: 0.83

Calculated Value: 1.18

Difference: 0.35

Values of the conformers included in calculations are:

Conformer 1:   1.359   (17.37 %)        Distance:         2.387   strong noe

Conformer 3:   1.348   (8.72 %)          Distance:         2.372   strong noe

Conformer 5:   1.123   (69.59 %)        Distance:         2.388   strong noe

Conformer 11: 1.13     (0 %)   Distance:         2.371   strong noe

Conformer 33: 1.073   (4.31 %)          Distance:         2.37     strong noe

The section lists individual distances for conformations and the NOE correlation that would be observed with this conformation.

B .An example for a J parameter is given below :

Coupling constant: J-3-3C-4C-4'

Experimental Value: 9.3

Calculated Value: 9.09

Difference: -0.21

J values of the conformers included in calculations are:

Conformer 1: 8.395 (17.37 %)

Conformer 3: 8.808 (8.72 %)

Conformer 5: 9.258 (69.59 %)

Conformer 11: 9.564 (0 %)

Conformer 33: 9.823 (4.31 %)

nullAngles matching the experimental value are:

-148.7 [anti-clin. (ac-)]   -20 [syn-perip. (cis-)]   18.6 [syn-perip. (cis+)]  

Angles matching the experimental value +/- 0.5 Hz are:

J+(-0.5 Hz):     -145.8  -24.3    22.9    

J+(-0.4 Hz):     -146.4  -23.5    22.1      

J+(-0.3 Hz):     -147     -22.7    21.2    

J+(-0.2 Hz):     -147.5  -21.8    20.4      

J+(-0.1 Hz):     -148.1  -21       19.5    

J+(0 Hz):         -148.7  -20       18.6    

J+(0.1 Hz):      -149.3  -19.1    17.6    

J+(0.2 Hz):      -149.9  -18.1    16.6    

J+(0.3 Hz):      -150.5  -17.1    15.6       

J+(0.4 Hz):      -151.1  -15.9    14.5    

J+(0.5 Hz):      -151.7  -14.8    13.3    

Angles of the conformations are:

Conformer 1: 25.875 [syn-perip. (cis+)] (17.37 %)

Conformer 3: 22.738 [syn-perip. (cis+)] (8.72 %)

Conformer 5: -20.485 [syn-perip. (cis-)] (69.59 %)

Conformer 11: -17.486 [syn-perip. (cis-)] (0 %)

Conformer 33: -14.52 [syn-perip. (cis-)] (4.31 %)

Experimental and calculated values are given. The theoretical angle values that would be observed within 0.5 Hz of the the experimental J measurement is provided to see the error margin in the angle values in the calculations.

Summary of the distribution and the IUPAC notation of the torsion in each conformation is provided at the end.

These calculations would allow to examine a certain bonds torsional preferences in the current solution.