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 ###            TINKER  ---  Software Tools for Molecular Design            ###
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 ##                        Version 6.2  February 2013                        ##
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 ##               Copyright (c)  Jay William Ponder  1990-2013               ##
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 Enter Cartesian Coordinate File Name :  
 Number of Distance Geometry Structures Desired [1] :  
 Impose Chirality Constraints on Tetrahedral Atoms [Y] :  
 Use "Floating" Chirality for -XH2- and -XH3 Groups [N] :  
 Impose Planarity and/or Chirality of Trigonal Atoms [Y] :  
 Impose Torsional Planarity on Adjacent Trigonal Atoms [Y] :  
 Do You Wish to Examine or Alter the Bounds Matrix [N] :  
 Select the Enantiomer Closest to the Input Structure [N] :  
 Refinement via Minimization or Annealing [M or A, <CR>=A] :  
 Bounds Smoothing via Triangle and Inverse Triangle Inequality :

 Largest Upper Bound Distance :                       65.3886

 Generation via Distance Geometry of Structure    1

 Trial Distance Beta Distribution :     0.58 +/- 0.15   Alpha-Beta  5.53  4.00

 RMS Superposition for Original and Enantiomer :     128.8398    128.8461

 Molecular Dynamics Simulated Annealing Refinement :

 Steps:  1000   Time/Step: 0.040 ps   LogMass: 4.00   Temp: 200.0 to 200.0

 Molecular Dynamics Simulated Annealing Refinement :

 Steps: 10000   Time/Step: 0.200 ps   LogMass: 4.00   Temp: 200.0 to   0.0

 Results of Distance Geometry Protocol :

 Final Error Function Value :                   29.0833

 Distance Restraint Error :                      5.0554
 Hard Sphere Contact Error :                     5.3952
 Local Geometry Error :                          8.5415
 Chirality-Planarity Error :                     2.2229
 Torsional Restraint Error :                     7.8681

 Fit to Bounds after Refinement :

 Num Upper Bound Violations :           2959  of      2233441
 Num Lower Bound Violations :           4973  of      2233441
 Max Upper Bound Violation :          1.2767  at   1350  1427
 Max Lower Bound Violation :          0.9009  at    388   453
 RMS Deviation from Bounds :          0.0043

 Num Upper Restraint Violations :        247  of        13587
 Num Lower Restraint Violations :         27  of        13587
 Max Upper Restraint Violation :      1.2767  at   1427  1350
 Max Lower Restraint Violation :      0.0997  at   2066   105
 RMS Restraint Dist Violation :       0.0267

 Radius of Gyration after Refinement  :               13.3803

 Generation via Distance Geometry of Structure    2

 Trial Distance Beta Distribution :     0.59 +/- 0.15   Alpha-Beta  5.75  4.00

 RMS Superposition for Original and Enantiomer :     128.6546    128.6448

 Molecular Dynamics Simulated Annealing Refinement :

 Steps:  1000   Time/Step: 0.040 ps   LogMass: 4.00   Temp: 200.0 to 200.0

 Molecular Dynamics Simulated Annealing Refinement :

 Steps: 10000   Time/Step: 0.200 ps   LogMass: 4.00   Temp: 200.0 to   0.0

 Results of Distance Geometry Protocol :

 Final Error Function Value :                   10.8731

 Distance Restraint Error :                      2.7587
 Hard Sphere Contact Error :                     2.8546
 Local Geometry Error :                          4.0211
 Chirality-Planarity Error :                     1.1187
 Torsional Restraint Error :                     0.1201

 Fit to Bounds after Refinement :

 Num Upper Bound Violations :           2855  of      2233441
 Num Lower Bound Violations :           4723  of      2233441
 Max Upper Bound Violation :          0.6515  at    594   627
 Max Lower Bound Violation :          0.6215  at   2058  2080
 RMS Deviation from Bounds :          0.0031

 Num Upper Restraint Violations :        209  of        13587
 Num Lower Restraint Violations :         20  of        13587
 Max Upper Restraint Violation :      0.6515  at    594   627
 Max Lower Restraint Violation :      0.0958  at   1795  2048
 RMS Restraint Dist Violation :       0.0194

 Radius of Gyration after Refinement  :               13.5873
