This output is an overly long analysis of bond length, valance angles, torsions etc. The minimization program tends to jeep everything within limits. The number of stars indicates anythin past two SD from the mean, but since the SDS's are so small compared to\ experimental data, the stars are not really significant. 1.DAT CALCULATIONS OF SUGAR BOND LENGTHS B#/CHN RES C1*-C2* C2*-C3* C3*-C4* C4*-O4* O4*-C1* --------------------------------------------------------- 1a G 1.520 1.525 1.525 1.455 1.420 2a G 1.520 1.525 1.526 1.455 1.419* 3a A 1.520 1.525 1.525 1.455 1.420 4a G 1.519 1.525 1.525 1.455 1.420 5a G 1.520 1.524* 1.525 1.454 1.420 6a A 1.520 1.525 1.525 1.455 1.419* 7a G 1.520 1.525 1.525 1.454 1.421* 8a G 1.520 1.525 1.525 1.455 1.420 9a A 1.520 1.525 1.525 1.455 1.420 10a G 1.520 1.525 1.526 1.455 1.421* 11a G 1.520 1.525 1.524 1.455 1.420 12a A 1.520 1.524* 1.524 1.455 1.419* 13a T 1.520 1.525 1.525 1.455 1.421* 14a C 1.520 1.526* 1.525 1.456 1.420 15a C 1.520 1.525 1.525 1.454 1.420 16a T 1.519 1.526* 1.525 1.455 1.420 17a C 1.519 1.524* 1.525 1.454 1.420 18a C 1.520 1.525 1.526 1.454 1.420 19a T 1.519 1.525 1.525 1.455 1.420 20a C 1.520 1.525 1.525 1.455 1.419* 21a C 1.520 1.525 1.525 1.456 1.420 22a T 1.520 1.525 1.525 1.455 1.420 23a C 1.521 1.526* 1.525 1.456 1.420 24a C 1.520 1.525 1.525 1.455 1.420 --------------------------------------------------------- MEANS: 1.520 1.525 1.525 1.455 1.420 STAND DEV 0.000 0.000 0.001 0.000 0.000 SAMPLE SIZE 24 24 24 24 24 --------------------------------------------------------- 11.DAT CALCULATIONS OF SUGAR BOND LENGTHS B#/CHN RES C1*-C2* C2*-C3* C3*-C4* C4*-O4* O4*-C1* --------------------------------------------------------- ***** 1a G 2a G * 3a A 4a G 5a G * 6a A * 7a G * 8a G 9a A 10a G * 11a G 12a A * * 13a T * 14a C * 15a C 16a T * 17a C * 18a C 19a T 20a C * 21a C 22a T 23a C * 24a C --------------------------------------------------------- 11.DAT CALCULATIONS OF BACKBONE(6) AND CHI(3) BOND LENGTHS B#/CHN RES P-O5* O5*-C5* C5*-C4* C4*-C3* C3*-O3* O3*-P O4*-C1* C1*-N1/9 N1/9-C6/8 --------------------------------------------------------------------------------------------- 1a G 0.000 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.330 2a G 1.600 1.441* 1.510 1.526 1.430 1.600 1.419* 1.460 1.330 3a A 1.600 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.360 4a G 1.600 1.440 1.510 1.525 1.431 1.600 1.420 1.460 1.330 5a G 1.600 1.441* 1.510 1.525 1.431 1.600 1.420 1.460 1.330 6a A 1.600 1.440 1.509 1.525 1.430 1.600 1.419* 1.460 1.360 7a G 1.600 1.441* 1.510 1.525 1.430 1.600 1.421* 1.460 1.331 8a G 1.599 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.330 9a A 1.601 1.439* 1.510 1.525 1.430 1.600 1.420 1.461 1.360 10a G 1.599 1.440 1.510 1.526 1.430 1.600 1.421* 1.459 1.331 11a G 1.600 1.439* 1.510 1.524 1.430 1.601 1.420 1.460 1.330 12a A 1.601 1.440 1.510 1.524 1.431 0.000 1.419* 1.460 1.360 13a T 0.000 1.441* 1.510 1.525 1.430 1.600 1.421* 1.459 1.366 14a C 1.599 1.440 1.511 1.525 1.430 1.600 1.420 1.460 1.360 15a C 1.600 1.439* 1.510 1.525 1.430 1.599 1.420 1.461 1.360 16a T 1.600 1.440 1.510 1.525 1.431 1.600 1.420 1.460 1.366 17a C 1.601 1.440 1.510 1.525 1.430 1.601 1.420 1.461 1.360 18a C 1.601 1.440 1.509 1.526 1.430 1.601 1.420 1.460 1.360 19a T 1.600 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.366 20a C 1.599 1.440 1.510 1.525 1.430 1.600 1.419* 1.460 1.360 21a C 1.600 1.440 1.510 1.525 1.430 1.599 1.420 1.460 1.360 22a T 1.600 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.366 23a C 1.600 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.360 24a C 1.599 1.440 1.510 1.525 1.431 0.000 1.420 1.460 1.360 --------------------------------------------------------------------------------------------- MEANS: 1.600 1.440 1.510 1.525 1.430 1.600 1.420 1.460 1.351 STAND DEV 0.001 0.000 0.001 0.001 0.000 0.001 0.000 0.000 0.015 SAMPLE SIZE 22 24 24 24 24 22 24 24 24 --------------------------------------------------------------------------------------------- 11.DAT CALCULATIONS OF BACKBONE(6) AND CHI(3) BOND LENGTHS B#/CHN RES P-O5* O5*-C5* C5*-C4* C4*-C3* C3*-O3* O3*-P O4*-C1* C1*-N1/9 N1/9-C6/8 --------------------------------------------------------------------------------------------- ********* 1a G 2a G * * 3a A 4a G 5a G * 6a A * 7a G * * 8a G 9a A * 10a G * 11a G * 12a A * 13a T * * 14a C 15a C * 16a T 17a C 18a C 19a T 20a C * 21a C 22a T 23a C 24a C --------------------------------------------------------------------------------------------- 11.DAT CALCULATIONS OF PURINE BOND LENGTHS B#/CHN RES C1*-N9 N9-C8 C8-N7 N7-C5 C5-C4 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C4-N9 --------------------------------------------------------------------------------------------------------------- 1a G 1.460 1.330 1.330 1.380 1.371 1.335 1.320 1.361 1.390 1.420 1.380 2a G 1.460 1.330 1.330 1.380 1.370 1.334 1.320 1.361 1.390 1.420 1.382 3a A 1.460 1.360 1.330 1.380 1.380 1.351 1.300 1.370 1.360 1.410 1.388 4a G 1.460 1.330 1.330 1.380 1.370 1.335 1.320 1.360 1.390 1.420 1.380 5a G 1.460 1.330 1.330 1.381 1.371 1.334 1.320 1.360 1.391 1.419 1.381 6a A 1.460 1.360 1.330 1.380 1.379 1.350 1.300 1.370 1.360 1.410 1.387 7a G 1.460 1.331 1.330 1.380 1.370 1.335 1.320 1.360 1.390 1.421 1.380 8a G 1.460 1.330 1.330 1.380 1.371 1.334 1.320 1.360 1.390 1.420 1.380 9a A 1.461 1.360 1.331 1.381 1.380 1.350 1.299 1.370 1.361 1.409 1.387 10a G 1.459 1.331 1.329 1.381 1.369 1.334 1.320 1.360 1.390 1.420 1.381 11a G 1.460 1.330 1.330 1.380 1.371 1.334 1.320 1.360 1.390 1.419 1.380 12a A 1.460 1.360 1.330 1.379 1.380 1.350 1.301 1.370 1.360 1.410 1.388 --------------------------------------------------------------------------------------------------------------- MEANS: 1.460 1.340 1.330 1.380 1.373 1.340 1.313 1.363 1.380 1.417 1.383 STAND DEV 0.000 0.014 0.000 0.000 0.004 0.008 0.009 0.005 0.014 0.005 0.003 SAMPLE SIZE 12 12 12 12 12 12 12 12 12 12 12 --------------------------------------------------------------------------------------------------------------- 11.DAT CALCULATIONS OF PURINE BOND LENGTHS B#/CHN RES C1*-N9 N9-C8 C8-N7 N7-C5 C5-C4 C4-N3 N3-C2 C2-N1 N1-C6 C6-C5 C4-N9 --------------------------------------------------------------------------------------------------------------- *********** 1a G 2a G 3a A 4a G 5a G 6a A 7a G 8a G 9a A 10a G 11a G 12a A --------------------------------------------------------------------------------------------------------------- 11.DAT CALCULATIONS OF PYRIMIDINE BOND LENGTHS B#/CHN RES C1*-N1 N1-C2 C2-N3 N3-C4 C4-C5 C5-C6 C6-N1