PLATON Manual

Introductory Example

The structural parameters are assumed to reside on a disk file NAME.SPF for which the free format contents are listed in part below:
     TITL SUCROSE (ACTA CRYST. (1973),B29,790-797)
     CELL 1.5418 10.8633 8.7050 7.7585 90 102.945 90
     CESD 0.0005 0.0004 0.0004 0 0.006 0
     SPGR P21
     ATOM C1 0.29961 0.35792 0.48487 0.00008 0.00000 0.00012
     BIJ  C1  0.00274 .00376 .00584 .00004 .00094 .00006
     SBIJ C1  .00006 .00009 .00012 .00009 .00007 .00006
     ATOM C2 0.31253 0.47474 0.63600 0.00009 0.00015 0.00012
     BIJ  C2   .00304 .00498 .00641 -.00063 .00073 -.00043
     SBIJ C2  .00006 .00010 .00013 .00009 .00007 .00007
     ATOM C3 0.28545 0.63673 0.56447 0.00009 0.00015 0.00013
     BIJ  C3   .00321 .00437 .00965 -.00071 .00196 -.00017
     SBIJ C3  .00007 .00010 .00015 .00010 .00008 .00007
     ATOM C4 0.37404 0.67095 0.44198 0.00010 0.00015 0.00014
     BIJ  C4   .00400 .00403 .01003 .00006 .00243 -.00021
     SBIJ C4  .00007 .00010 .00015 .00011 .00009 .00007
     ATOM C5 0.35925 0.55107 0.29529 0.00009 0.00016 0.00013
     BIJ  C5   .00314 .00525 .00756 .00064 .00133 -.00022
     SBIJ C5  .00007 .00011 .00014 .00010 .00008 .00007
 
                        etc.  etc.

In the WinGX implementation, the program PLATON is invoked from the ANALYSIS menu option. As a result the file name.SPF is automatically created and loaded and, since this file does not contain an END instruction at the end of the file, the program comes, after that the end-of-file has been reached, with the prompt >> to receive more data and/or instructions. A calculation of the intra-molecular geometry may now be invoked with the instruction CALC INTRA. The results are written to a disk file (PLATON.LST). An analysis of short inter-molecular contacts is performed with a subsequent CALC INTER instruction. The analysis may be completed with a CALC COORDN instruction that gives a listing of all bonds and angles about all atoms (excluding C and H) involving atoms within a 3.2 Angstrom coordination sphere.

A thermal motion ellipsoid plot is obtained with PLOT TME. The plot may be rotated over 45 degrees about the vertical Y-axis with the instruction VIEW YROT 45. A labelled stick plot in the same orientation is obtained with PLOT STICK. The session may be closed with the instruction END.