Data as prepared for STRUVIR from the third SHELXS86 proposition (242 hkl)
TITL Na2C2O4 P21/a partial data delta 2-theta = 0.04 CELL 10.4222 5.2573 3.4832 90.0 93.099 90.0 SPGR P 21/A FORM 4 VIEW 0 0 1 XYZR -0.4 1.4 -0.4 1.4 -0.55 1.55 OCTA 90 10 2.465 0.2 TETR 109 30 0.5 0.15 SHAD -1 PARA 1 1 1 1 1 1 1 3.0 CIRC 0.4 C END NA 1 0.3571 0.0546 0.8101 11.000000 0.05 O 1 0.1487 -0.1356 0.6612 11.000000 0.05 C 1 0.0760 0.0565 0.6242 11.000000 0.05 O 2 0.4316 -0.2415 1.2448 11.000000 0.05
STRUVIR distance and angle results
DISTANCES TO ATOM ( 9) NA 1 NO NAME DIST. ----------------------------- ( 90) O 2 2.27853 ( 14) O 1 2.31097 ( 46) O 1 2.42169 ( 23) O 2 2.42844 ( 52) O 1 2.46166 ( 89) O 2 2.65869 ( 17) C 1 2.96603 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA ( 9) NA 1 ATOM 1 ATOM 2 ANGLE A1-CA A2-CA A1-A2 ------------------------------------------------------------------------ ( 90) O 2 -CA- ( 14)O 1 161.52222 2.27853 2.31097 4.52996 ( 90) O 2 -CA- ( 46)O 1 97.45157 2.27853 2.42169 3.53376 ( 90) O 2 -CA- ( 23)O 2 92.91566 2.27853 2.42844 3.41349 ( 90) O 2 -CA- ( 52)O 1 88.63390 2.27853 2.46166 3.31421 ( 90) O 2 -CA- ( 89)O 2 89.39645 2.27853 2.65869 3.48320 ( 90) O 2 -CA- ( 17)C 1 116.38911 2.27853 2.96603 4.47175 ( 14) O 1 -CA- ( 46)O 1 98.63598 2.31097 2.42169 3.58969 ( 14) O 1 -CA- ( 23)O 2 69.38446 2.31097 2.42844 2.69925 ( 14) O 1 -CA- ( 52)O 1 93.69047 2.31097 2.46166 3.48320 ( 14) O 1 -CA- ( 89)O 2 83.33978 2.31097 2.65869 3.31421 ( 14) O 1 -CA- ( 17)C 1 81.65971 2.31097 2.96603 3.48560 ( 46) O 1 -CA- ( 23)O 2 163.10905 2.42169 2.42844 4.79754 ( 46) O 1 -CA- ( 52)O 1 112.04903 2.42169 2.46166 4.04971 ( 46) O 1 -CA- ( 89)O 2 83.91995 2.42169 2.65869 3.40137 ( 46) O 1 -CA- ( 17)C 1 24.59932 2.42169 2.96603 1.26495 ( 23) O 2 -CA- ( 52)O 1 81.38755 2.42844 2.46166 3.18852 ( 23) O 2 -CA- ( 89)O 2 82.88847 2.42844 2.65869 3.37154 ( 23) O 2 -CA- ( 17)C 1 150.53757 2.42844 2.96603 5.21894 ( 52) O 1 -CA- ( 89)O 2 164.03046 2.46166 2.65869 5.07078 ( 52) O 1 -CA- ( 17)C 1 95.57682 2.46166 2.96603 4.03437 ( 89) O 2 -CA- ( 17)C 1 99.48862 2.65869 2.96603 4.29720 DISTANCES TO ATOM ( 13) O 1 NO NAME DIST. ----------------------------- ( 75) C 1 1.26495 ( 94) O 2 2.26495 ( 10) NA 1 2.31097 ( 27) NA 1 2.42169 ( 32) NA 1 2.46166 ( 83) C 1 2.52860 ( 104) O 2 2.69925 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA ( 13) O 1 ATOM 1 ATOM 2 ANGLE A1-CA A2-CA A1-A2 ------------------------------------------------------------------------ ( 75) C 1 -CA- ( 94)O 2 20.01783 1.26495 2.26495 1.16025 ( 75) C 1 -CA- ( 10)NA 1 119.85390 1.26495 2.31097 3.13864 ( 75) C 1 -CA- ( 27)NA 1 102.56275 1.26495 2.42169 2.96603 ( 75) C 1 -CA- ( 32)NA 1 124.44827 1.26495 2.46166 3.34405 ( 75) C 1 -CA- ( 83)C 1 44.90467 1.26495 2.52860 1.86090 ( 75) C 1 -CA- ( 104)O 2 69.89612 1.26495 2.69925 2.55711 ( 94) O 2 -CA- ( 10)NA 1 138.73904 2.26495 2.31097 4.28251 ( 94) O 2 -CA- ( 27)NA 1 85.72503 2.26495 2.42169 3.19012 ( 94) O 2 -CA- ( 32)NA 1 118.22163 2.26495 2.46166 4.05746 ( 94) O 2 -CA- ( 83)C 1 64.20149 2.26495 2.52860 2.55711 ( 94) O 2 -CA- ( 104)O 2 89.48963 2.26495 2.69925 3.50814 ( 10) NA 1 -CA- ( 27)NA 1 115.58557 2.31097 2.42169 4.00487 ( 10) NA 1 -CA- ( 32)NA 1 93.69047 2.31097 2.46166 3.48320 ( 10) NA 1 -CA- ( 83)C 1 81.28776 2.31097 2.52860 3.15660 ( 10) NA 1 -CA- ( 104)O 2 57.35838 2.31097 2.69925 2.42844 ( 27) NA 1 -CA- ( 32)NA 1 99.84523 2.42169 2.46166 3.73671 ( 27) NA 1 -CA- ( 83)C 1 144.80165 2.42169 2.52860 4.71870 ( 27) NA 1 -CA- ( 104)O 2 158.43172 2.42169 2.69925 5.03077 ( 32) NA 1 -CA- ( 83)C 1 110.07476 2.46166 2.52860 4.08983 ( 32) NA 1 -CA- ( 104)O 2 100.94305 2.46166 2.69925 3.98352 ( 83) C 1 -CA- ( 104)O 2 25.37576 2.52860 2.69925 1.16025 DISTANCES TO ATOM ( 17) C 1 NO NAME DIST. ----------------------------- ( 22) O 2 1.16025 ( 46) O 1 1.26495 ( 81) C 1 1.86090 ( 59) O 1 2.52860 ( 102) O 2 2.55711 ( 9) NA 1 2.96603 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA ( 17) C 1 ATOM 1 ATOM 2 ANGLE A1-CA A2-CA A1-A2 ------------------------------------------------------------------------ ( 22) O 2 -CA- ( 46)O 1 138.06888 1.16025 1.26495 2.26495 ( 22) O 2 -CA- ( 81)C 1 113.61287 1.16025 1.86090 2.55711 ( 22) O 2 -CA- ( 59)O 1 85.56193 1.16025 2.52860 2.69925 ( 22) O 2 -CA- ( 102)O 2 138.17911 1.16025 2.55711 3.50814 ( 22) O 2 -CA- ( 9)NA 1 90.27794 1.16025 2.96603 3.19012 ( 46) O 1 -CA- ( 81)C 1 106.41925 1.26495 1.86090 2.52860 ( 46) O 1 -CA- ( 59)O 1 135.09534 1.26495 2.52860 3.53905 ( 46) O 1 -CA- ( 102)O 2 82.42344 1.26495 2.55711 2.69925 ( 46) O 1 -CA- ( 9)NA 1 52.83792 1.26495 2.96603 2.42169 ( 81) C 1 -CA- ( 59)O 1 28.67609 1.86090 2.52860 1.26495 ( 81) C 1 -CA- ( 102)O 2 24.56624 1.86090 2.55711 1.16025 ( 81) C 1 -CA- ( 9)NA 1 155.01500 1.86090 2.96603 4.71870 ( 59) O 1 -CA- ( 102)O 2 52.88868 2.52860 2.55711 2.26495 ( 59) O 1 -CA- ( 9)NA 1 165.75745 2.52860 2.96603 5.45251 ( 102) O 2 -CA- ( 9)NA 1 131.10431 2.55711 2.96603 5.03077 DISTANCES TO ATOM ( 21) O 2 NO NAME DIST. ----------------------------- ( 18) C 1 1.16025 ( 14) O 1 2.26495 ( 26) NA 1 2.27853 ( 11) NA 1 2.42844 ( 20) C 1 2.55711 ( 27) NA 1 2.65869 ( 16) O 1 2.69925 DISTANCES AND ANGLES AROUND CENTRAL ATOM CA ( 21) O 2 ATOM 1 ATOM 2 ANGLE A1-CA A2-CA A1-A2 ------------------------------------------------------------------------ ( 18) C 1 -CA- ( 14)O 1 21.91328 1.16025 2.26495 1.26495 ( 18) C 1 -CA- ( 26)NA 1 149.16173 1.16025 2.27853 3.32831 ( 18) C 1 -CA- ( 11)NA 1 118.86808 1.16025 2.42844 3.15660 ( 18) C 1 -CA- ( 20)C 1 41.82093 1.16025 2.55711 1.86090 ( 18) C 1 -CA- ( 27)NA 1 102.46074 1.16025 2.65869 3.12186 ( 18) C 1 -CA- ( 16)O 1 69.06236 1.16025 2.69925 2.52860 ( 14) O 1 -CA- ( 26)NA 1 127.28120 2.26495 2.27853 4.07108 ( 14) O 1 -CA- ( 11)NA 1 136.48990 2.26495 2.42844 4.35954 ( 14) O 1 -CA- ( 20)C 1 62.90985 2.26495 2.55711 2.52860 ( 14) O 1 -CA- ( 27)NA 1 107.67120 2.26495 2.65869 3.98178 ( 14) O 1 -CA- ( 16)O 1 90.51041 2.26495 2.69925 3.53905 ( 26) NA 1 -CA- ( 11)NA 1 87.08434 2.27853 2.42844 3.24439 ( 26) NA 1 -CA- ( 20)C 1 162.89784 2.27853 2.55711 4.78206 ( 26) NA 1 -CA- ( 27)NA 1 89.39643 2.27853 2.65869 3.48320 ( 26) NA 1 -CA- ( 16)O 1 140.01859 2.27853 2.69925 4.68006 ( 11) NA 1 -CA- ( 20)C 1 77.98624 2.42844 2.55711 3.13864 ( 11) NA 1 -CA- ( 27)NA 1 97.11154 2.42844 2.65869 3.81636 ( 11) NA 1 -CA- ( 16)O 1 53.25715 2.42844 2.69925 2.31097 ( 20) C 1 -CA- ( 27)NA 1 100.58678 2.55711 2.65869 4.01317 ( 20) C 1 -CA- ( 16)O 1 27.68048 2.55711 2.69925 1.26495 ( 27) NA 1 -CA- ( 16)O 1 90.69232 2.65869 2.69925 3.81156