###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### 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, =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 : 30.5975 Distance Restraint Error : 5.3889 Hard Sphere Contact Error : 6.0578 Local Geometry Error : 8.9325 Chirality-Planarity Error : 2.4858 Torsional Restraint Error : 7.7324 Fit to Bounds after Refinement : Num Upper Bound Violations : 3002 of 2233441 Num Lower Bound Violations : 4956 of 2233441 Max Upper Bound Violation : 1.4901 at 1350 1426 Max Lower Bound Violation : 0.8453 at 388 453 RMS Deviation from Bounds : 0.0046 Num Upper Restraint Violations : 254 of 13587 Num Lower Restraint Violations : 35 of 13587 Max Upper Restraint Violation : 1.4901 at 1426 1350 Max Lower Restraint Violation : 0.0837 at 1327 1335 RMS Restraint Dist Violation : 0.0297 Radius of Gyration after Refinement : 13.3043 Generation via Distance Geometry of Structure 2 Trial Distances Selected at Random from Uniform Distribution RMS Superposition for Original and Enantiomer : 128.7480 128.7384 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 : 56.7757 Distance Restraint Error : 6.6548 Hard Sphere Contact Error : 11.9644 Local Geometry Error : 12.0222 Chirality-Planarity Error : 3.4982 Torsional Restraint Error : 22.6362 Fit to Bounds after Refinement : Num Upper Bound Violations : 2991 of 2233441 Num Lower Bound Violations : 5221 of 2233441 Max Upper Bound Violation : 1.5130 at 433 513 Max Lower Bound Violation : 1.3810 at 209 268 RMS Deviation from Bounds : 0.0062 Num Upper Restraint Violations : 303 of 13587 Num Lower Restraint Violations : 29 of 13587 Max Upper Restraint Violation : 1.5130 at 513 433 Max Lower Restraint Violation : 0.0736 at 269 254 RMS Restraint Dist Violation : 0.0394 Radius of Gyration after Refinement : 13.2232 Generation via Distance Geometry of Structure 3 Trial Distances Selected at Random from Uniform Distribution RMS Superposition for Original and Enantiomer : 129.5446 129.5529 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 : 10.8146 Distance Restraint Error : 2.2296 Hard Sphere Contact Error : 3.5121 Local Geometry Error : 3.9657 Chirality-Planarity Error : 0.9878 Torsional Restraint Error : 0.1194 Fit to Bounds after Refinement : Num Upper Bound Violations : 2814 of 2233441 Num Lower Bound Violations : 4779 of 2233441 Max Upper Bound Violation : 0.8351 at 1629 1643 Max Lower Bound Violation : 0.6094 at 1680 1785 RMS Deviation from Bounds : 0.0032 Num Upper Restraint Violations : 173 of 13587 Num Lower Restraint Violations : 16 of 13587 Max Upper Restraint Violation : 0.8351 at 1643 1629 Max Lower Restraint Violation : 0.0847 at 102 2067 RMS Restraint Dist Violation : 0.0151 Radius of Gyration after Refinement : 13.5860