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2,5-bis(tert-butylperoxy)-2,5-dimethyl-hexane
2,5-bis(tert-butylperoxy)-2,5-dimethyl-hexane ID: AN-42108
CAS:78-63-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(OC(C)(C)C)C(CCC(OOC(C)(C)C)(C)C)(C)C	6545
FORMULA: C16H34O4
MASS: 290.4388
EXACT MASS: 290.2457096
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    1.0001     5.2915     0.0000 
   O   4    5.2915     1.0000     6.0828     0.0000 
   C   5    2.6458     2.0000     3.4642     2.6457     0.0000 
   C   6    2.0000     2.6458     2.6458     3.4641     1.0001     0.0000 
   C   7    1.0000     3.6055     1.7321     4.3589     1.7321     1.0000 
   C   8    3.6055     1.0000     4.3590     1.7320     1.0000     1.7321 
   C   9    1.4142     3.9664     1.5060     4.8439     2.3942     1.4142 
   C  10    1.4142     3.5025     2.3942     4.0664     1.5060     1.4142 
   C  11    3.9664     1.4142     4.8440     1.5059     1.4142     2.3942 
   C  12    3.5025     1.4142     4.0665     2.3941     1.4142     1.5060 
   C  13    6.2450     1.7321     7.0001     1.0001     3.6055     4.3590 
   C  14    1.7321     6.2450     1.0000     7.0000     4.3590     3.6055 
   C  15    7.2111     2.6458     7.9373     2.0000     4.5826     5.2915 
   C  16    6.5928     2.3942     7.4295     1.4143     3.9664     4.8440 
   C  17    6.0445     1.5060     6.6937     1.4142     3.5025     4.0665 
   C  18    2.6458     7.2111     2.0000     7.9372     5.2915     4.5826 
   C  19    2.3942     6.5928     1.4142     7.4294     4.8440     3.9664 
   C  20    1.5060     6.0445     1.4142     6.6936     4.0665     3.5025 
   H  21    2.5913     2.1996     3.1513     3.1021     1.0812     0.6200 
   H  22    1.9884     2.9967     2.4060     3.8917     1.5968     0.6199 
   H  23    2.1996     2.5913     3.1022     3.1512     0.6200     1.0812 
   H  24    2.9967     1.9884     3.8918     2.4059     0.6199     1.5968 
   H  25    4.1221     1.0698     4.6777     2.0631     1.9037     2.1242 
   H  26    3.5803     1.9038     4.0017     2.9035     1.9038     1.6789 
   H  27    2.8830     1.9038     3.4584     2.8243     1.0698     0.8901 
   H  28    3.4316     1.9038     4.3461     2.1242     1.0697     2.0631 
   H  29    4.2931     1.9038     5.2189     1.6788     1.9038     2.9036 
   H  30    4.5228     1.0697     5.3674     0.8901     1.9037     2.8243 
   H  31    1.0698     4.1221     2.0632     4.6776     2.1242     1.9037 
   H  32    1.9038     3.5803     2.9036     4.0016     1.6789     1.9038 
   H  33    1.9037     2.8831     2.8243     3.4584     0.8902     1.0697 
   H  34    1.9037     3.4317     2.1242     4.3461     2.0632     1.0698 
   H  35    1.9038     4.2931     1.6789     5.2188     2.9036     1.9038 
   H  36    1.0697     4.5228     0.8902     5.3673     2.8243     1.9037 
   H  37    7.3846     2.9083     8.1613     2.0940     4.7390     5.5256 
   H  38    7.8143     3.2380     8.5255     2.6200     5.1927     5.8809 
   H  39    7.0878     2.5121     7.7565     2.0939     4.5067     5.1222 
   H  40    6.0339     2.0631     6.8935     1.0698     3.4316     4.3461 
   H  41    6.8729     2.9036     7.7488     1.9039     4.2931     5.2189 
   H  42    7.1616     2.8243     7.9776     1.9038     4.5228     5.3674 
   H  43    6.6603     2.1242     7.2972     1.9038     4.1221     4.6777 
   H  44    6.0011     1.6789     6.5733     1.9038     3.5803     4.0017 
   H  45    5.4295     0.8901     6.0933     1.0697     2.8830     3.4584 
   H  46    2.9083     7.3846     2.0939     8.1612     5.5256     4.7390 
   H  47    3.2380     7.8143     2.6199     8.5255     5.8809     5.1927 
   H  48    2.5121     7.0878     2.0938     7.7564     5.1222     4.5067 
   H  49    2.0631     6.0339     1.0697     6.8934     4.3461     3.4316 
   H  50    2.9036     6.8729     1.9038     7.7487     5.2189     4.2931 
   H  51    2.8243     7.1616     1.9037     7.9775     5.3674     4.5228 
   H  52    2.1242     6.6603     1.9037     7.2971     4.6777     4.1221 
   H  53    1.6789     6.0011     1.9038     6.5732     4.0017     3.5803 
   H  54    0.8901     5.4295     1.0698     6.0932     3.4584     2.8830 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.1196     0.0000 
   C  10    1.0000     2.5036     2.0000     0.0000 
   C  11    3.1196     1.0000     3.8032     2.6458     0.0000 
   C  12    2.5036     1.0000     2.6458     2.7451     2.0000     0.0000 
   C  13    5.2915     2.6458     5.6978     5.0533     2.5036     3.1196 
   C  14    2.6458     5.2915     2.5036     3.1196     5.6978     5.0533 
   C  15    6.2450     3.6055     6.5928     6.0445     3.5025     3.9664 
   C  16    5.6978     3.1196     6.2393     5.2915     2.6458     3.8032 
   C  17    5.0533     2.5036     5.2915     5.0072     2.7451     2.6458 
   C  18    3.6055     6.2450     3.5025     3.9664     6.5928     6.0445 
   C  19    3.1196     5.6978     2.6458     3.8032     6.2393     5.2915 
   C  20    2.5036     5.0533     2.7451     2.6458     5.2915     5.0072 
   H  21    1.5968     1.4155     1.7680     1.9934     2.2715     0.9207 
   H  22    1.0812     2.1829     0.9736     1.8412     2.9526     1.6768 
   H  23    1.4155     1.5968     2.2715     0.9207     1.7680     1.9934 
   H  24    2.1829     1.0812     2.9526     1.6768     0.9736     1.8412 
   H  25    3.1229     1.1766     3.2380     3.3196     2.0939     0.6200 
   H  26    2.6113     1.6200     2.5121     3.0539     2.6200     0.6201 
   H  27    1.8847     1.1766     2.0698     2.1955     2.0939     0.6201 
   H  28    2.6488     1.1766     3.4275     2.0698     0.6201     2.0938 
   H  29    3.5257     1.6200     4.2898     2.9083     0.6201     2.6200 
   H  30    3.6354     1.1766     4.2365     3.2380     0.6200     2.0938 
   H  31    1.1766     3.1229     2.0939     0.6200     3.2380     3.3196 
   H  32    1.6200     2.6113     2.6200     0.6201     2.5121     3.0539 
   H  33    1.1766     1.8848     2.0938     0.6200     2.0699     2.1955 
   H  34    1.1766     2.6489     0.6200     2.0939     3.4276     2.0699 
   H  35    1.6200     3.5257     0.6201     2.6200     4.2898     2.9083 
   H  36    1.1766     3.6354     0.6200     2.0938     4.2365     3.2380 
   H  37    6.4446     3.8024     6.8729     6.1505     3.5336     4.2930 
   H  38    6.8428     4.2100     7.1616     6.6603     4.1221     4.5228 
   H  39    6.1022     3.5086     6.3609     6.0010     3.5802     3.7152 
   H  40    5.1622     2.6488     5.7543     4.7100     2.0698     3.4275 
   H  41    6.0197     3.5257     6.6288     5.5256     2.9083     4.2898 
   H  42    6.2489     3.6354     6.7463     5.8809     3.2380     4.2365 
   H  43    5.6675     3.1229     5.8809     5.6264     3.3196     3.2380 
   H  44    5.0013     2.6113     5.1222     5.0783     3.0539     2.5121 
   H  45    4.4407     1.8847     4.7100     4.3881     2.1955     2.0698 
   H  46    3.8024     6.4446     3.5336     4.2930     6.8729     6.1505 
   H  47    4.2100     6.8428     4.1221     4.5228     7.1616     6.6603 
   H  48    3.5086     6.1022     3.5802     3.7152     6.3609     6.0010 
   H  49    2.6488     5.1622     2.0698     3.4275     5.7543     4.7100 
   H  50    3.5257     6.0197     2.9083     4.2898     6.6288     5.5256 
   H  51    3.6354     6.2489     3.2380     4.2365     6.7463     5.8809 
   H  52    3.1229     5.6675     3.3196     3.2380     5.8809     5.6264 
   H  53    2.6113     5.0013     3.0539     2.5121     5.1222     5.0783 
   H  54    1.8847     4.4407     2.1955     2.0698     4.7100     4.3881 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.9373     0.0000 
   C  15    1.0000     8.8882     0.0000 
   C  16    1.0000     8.3185     1.4142     0.0000 
   C  17    1.0000     7.6684     1.4142     2.0000     0.0000 
   C  18    8.8882     1.0000     9.8489     9.2302     8.6490     0.0000 
   C  19    8.3185     1.0000     9.2302     8.7974     7.9373     1.4142 
   C  20    7.6684     1.0000     8.6490     7.9373     7.5239     1.4142 
   H  21    3.9317     4.1347     4.8263     4.5107     3.5454     5.1245 
   H  22    4.7288     3.4019     5.6193     5.2959     4.3216     4.3997 
   H  23    4.1347     3.9317     5.1245     4.4050     4.0973     4.8263 
   H  24    3.4019     4.7288     4.3997     3.6172     3.4731     5.6193 
   H  25    2.6489     5.6675     3.4317     3.4276     2.0699     6.6603 
   H  26    3.5257     5.0013     4.2931     4.2898     2.9083     6.0011 
   H  27    3.6355     4.4407     4.5229     4.2366     3.2380     5.4295 
   H  28    3.1229     5.1622     4.1222     3.2380     3.3197     6.0339 
   H  29    2.6113     6.0197     3.5803     2.5121     3.0539     6.8729 
   H  30    1.8848     6.2489     2.8831     2.0699     2.1955     7.1616 
   H  31    5.6675     2.6489     6.6603     5.8809     5.6264     3.4317 
   H  32    5.0013     3.5257     6.0011     5.1222     5.0783     4.2931 
   H  33    4.4408     3.6354     5.4296     4.7101     4.3882     4.5228 
   H  34    5.1623     3.1229     6.0340     5.7544     4.7101     4.1221 
   H  35    6.0197     2.6113     6.8729     6.6288     5.5256     3.5803 
   H  36    6.2489     1.8848     7.1616     6.7463     5.8809     2.8831 
   H  37    1.1766     9.0888     0.6200     1.0698     1.9037    10.0303 
   H  38    1.6199     9.4829     0.6200     1.9037     1.9037    10.4482 
   H  39    1.1766     8.7272     0.6200     1.9037     1.0697     9.7038 
   H  40    1.1766     7.7641     1.9038     0.6201     2.0938     8.6626 
   H  41    1.6200     8.6048     1.9038     0.6201     2.6200     9.4891 
   H  42    1.1766     8.8815     1.0697     0.6200     2.0938     9.8041 
   H  43    1.1766     8.2758     1.0698     2.0939     0.6200     9.2590 
   H  44    1.6200     7.5636     1.9038     2.6200     0.6201     8.5561 
   H  45    1.1766     7.0632     1.9038     2.0939     0.6201     8.0404 
   H  46    9.0888     1.1766    10.0303     9.4891     8.7847     0.6200 
   H  47    9.4829     1.6199    10.4482     9.8041     9.2590     0.6200 
   H  48    8.7272     1.1766     9.7038     9.0066     8.5561     0.6200 
   H  49    7.7641     1.1766     8.6626     8.2751     7.3542     1.9038 
   H  50    8.6048     1.6200     9.4891     9.1367     8.1613     1.9038 
   H  51    8.8815     1.1766     9.8041     9.3315     8.5255     1.0697 
   H  52    8.2758     1.1766     9.2590     8.5255     8.1420     1.0698 
   H  53    7.5636     1.6200     8.5561     7.7566     7.5001     1.9038 
   H  54    7.0632     1.1766     8.0404     7.3542     6.9059     1.9038 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   H  21    4.4050     4.0973     0.0000 
   H  22    3.6172     3.4731     0.7971     0.0000 
   H  23    4.5107     3.5454     1.4514     1.6887     0.0000 
   H  24    5.2959     4.3216     1.6887     2.2063     0.7971     0.0000 
   H  25    5.8809     5.6264     1.5393     2.2781     2.5140     2.2093 
   H  26    5.1222     5.0783     1.0656     1.6141     2.4210     2.4024 
   H  27    4.7100     4.3881     0.3074     1.0966     1.5477     1.6334 
   H  28    5.7543     4.7100     2.0991     2.6662     1.2440     0.4752 
   H  29    6.6288     5.5256     2.8498     3.4891     2.1183     1.3473 
   H  30    6.7463     5.8809     2.5849     3.3310     2.3393     1.5616 
   H  31    3.4276     2.0699     2.5140     2.2093     1.5393     2.2781 
   H  32    4.2898     2.9083     2.4210     2.4024     1.0656     1.6141 
   H  33    4.2365     3.2380     1.5477     1.6334     0.3075     1.0967 
   H  34    3.2380     3.3196     1.2441     0.4752     2.0992     2.6663 
   H  35    2.5121     3.0539     2.1183     1.3473     2.8498     3.4891 
   H  36    2.0699     2.1955     2.3393     1.5616     2.5849     3.3310 
   H  37    9.4891     8.7847     5.1076     5.9047     5.2399     4.4787 
   H  38    9.8041     9.2590     5.3995     6.1882     5.7400     5.0188 
   H  39    9.0066     8.5561     4.6116     5.3904     5.0827     4.4074 
   H  40    8.2751     7.3542     4.0611     4.8308     3.8374     3.0433 
   H  41    9.1367     8.1613     4.9378     5.7075     4.6733     3.8763 
   H  42    9.3315     8.5255     4.9968     5.7900     4.9850     4.2042 
   H  43    8.5255     8.1420     4.1463     4.9146     4.7153     4.0808 
   H  44    7.7566     7.5001     3.4328     4.1708     4.1954     3.6565 
   H  45    7.3542     6.9059     2.9524     3.7372     3.4798     2.8705 
   H  46    1.0698     1.9037     5.2399     4.4787     5.1076     5.9047 
   H  47    1.9037     1.9037     5.7400     5.0188     5.3995     6.1882 
   H  48    1.9037     1.0697     5.0827     4.4074     4.6116     5.3904 
   H  49    0.6201     2.0938     3.8374     3.0433     4.0611     4.8308 
   H  50    0.6201     2.6200     4.6733     3.8763     4.9378     5.7075 
   H  51    0.6200     2.0938     4.9850     4.2042     4.9968     5.7900 
   H  52    2.0939     0.6200     4.7153     4.0808     4.1463     4.9146 
   H  53    2.6200     0.6201     4.1954     3.6565     3.4328     4.1708 
   H  54    2.0939     0.6201     3.4798     2.8705     2.9524     3.7372 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8769     0.0000 
   H  28    2.3532     2.6924     2.0000     0.0000 
   H  29    2.6924     3.2401     2.6924     0.8769     0.0000 
   H  30    2.0000     2.6923     2.3532     1.2400     0.8769     0.0000 
   H  31    3.9081     3.5792     2.7451     2.6457     3.4558     3.8389 
   H  32    3.5792     3.4477     2.5712     1.8960     2.6458     3.1297 
   H  33    2.7451     2.5712     1.6951     1.5289     2.3965     2.6458 
   H  34    2.6458     1.8961     1.5289     3.1307     3.9607     3.8032 
   H  35    3.4558     2.6458     2.3964     3.9606     4.8073     4.6783 
   H  36    3.8389     3.1297     2.6457     3.8031     4.6783     4.7118 
   H  37    3.8046     4.6795     4.8120     4.1486     3.5026     2.9208 
   H  38    3.9664     4.8119     5.0941     4.7419     4.1884     3.5025 
   H  39    3.1380     3.9664     4.3044     4.1884     3.7600     2.9770 
   H  40    3.1307     3.9606     3.8032     2.6458     1.8960     1.5289 
   H  41    3.9607     4.8073     4.6784     3.4559     2.6458     2.3965 
   H  42    3.8032     4.6783     4.7119     3.8390     3.1297     2.6458 
   H  43    2.6458     3.4558     3.8390     3.9081     3.5792     2.7451 
   H  44    1.8961     2.6458     3.1298     3.5793     3.4477     2.5712 
   H  45    1.5289     2.3964     2.6458     2.7451     2.5712     1.6951 
   H  46    6.7566     6.0445     5.5473     6.3388     7.1957     7.4203 
   H  47    7.2769     6.6210     6.0444     6.5927     7.4203     7.7383 
   H  48    6.6209     6.0215     5.3811     5.7797     6.5927     6.9487 
   H  49    5.2915     4.5190     4.1397     5.2976     6.1745     6.2392 
   H  50    6.0923     5.2915     4.9716     6.1745     7.0514     7.1081 
   H  51    6.4759     5.7290     5.2915     6.2392     7.1081     7.2709 
   H  52    6.2457     5.6897     5.0071     5.2915     6.0923     6.4759 
   H  53    5.6897     5.2225     4.4691     4.5190     5.2915     5.7290 
   H  54    5.0071     4.4691     3.7694     4.1397     4.9716     5.2915 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2399     0.8769     0.0000 
   H  34    2.3532     2.6924     2.0000     0.0000 
   H  35    2.6924     3.2401     2.6923     0.8768     0.0000 
   H  36    2.0000     2.6923     2.3531     1.2399     0.8769     0.0000 
   H  37    6.7566     6.0445     5.5473     6.3389     7.1957     7.4203 
   H  38    7.2769     6.6210     6.0445     6.5928     7.4203     7.7383 
   H  39    6.6209     6.0215     5.3812     5.7798     6.5927     6.9487 
   H  40    5.2915     4.5190     4.1398     5.2977     6.1745     6.2392 
   H  41    6.0923     5.2915     4.9717     6.1746     7.0514     7.1081 
   H  42    6.4759     5.7290     5.2915     6.2393     7.1081     7.2709 
   H  43    6.2457     5.6897     5.0072     5.2915     6.0923     6.4759 
   H  44    5.6897     5.2225     4.4692     4.5191     5.2915     5.7290 
   H  45    5.0071     4.4691     3.7695     4.1398     4.9716     5.2915 
   H  46    3.8046     4.6795     4.8119     4.1485     3.5026     2.9208 
   H  47    3.9664     4.8119     5.0940     4.7418     4.1884     3.5025 
   H  48    3.1380     3.9664     4.3043     4.1884     3.7600     2.9770 
   H  49    3.1307     3.9606     3.8031     2.6457     1.8960     1.5289 
   H  50    3.9607     4.8073     4.6783     3.4558     2.6458     2.3965 
   H  51    3.8032     4.6783     4.7118     3.8389     3.1297     2.6458 
   H  52    2.6458     3.4558     3.8389     3.9081     3.5792     2.7451 
   H  53    1.8961     2.6458     3.1297     3.5792     3.4477     2.5712 
   H  54    1.5289     2.3964     2.6457     2.7451     2.5712     1.6951 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2399     0.8768     0.0000 
   H  40    1.6640     2.4531     2.2910     0.0000 
   H  41    1.4143     2.2910     2.4531     0.8769     0.0000 
   H  42    0.5374     1.4142     1.6639     1.2400     0.8769     0.0000 
   H  43    1.6639     1.4142     0.5374     2.3532     2.6924     2.0000 
   H  44    2.4531     2.2910     1.4142     2.6924     3.2401     2.6923 
   H  45    2.2910     2.4531     1.6640     2.0000     2.6924     2.3532 
   H  46   10.2460    10.6193     9.8489     8.9379     9.7805    10.0482 
   H  47   10.6193    11.0497    10.3115     9.2301    10.0482    10.3833 
   H  48    9.8489    10.3115     9.5966     8.4240     9.2302     9.5939 
   H  49    8.9379     9.2301     8.4240     7.7672     8.6350     8.7973 
   H  50    9.7805    10.0482     9.2302     8.6350     9.5045     9.6521 
   H  51   10.0482    10.3833     9.5939     8.7973     9.6521     9.8757 
   H  52    9.3859     9.8702     9.1723     7.9372     8.7345     9.1180 
   H  53    8.6490     9.1723     8.5076     7.1587     7.9373     8.3575 
   H  54    8.1862     8.6489     7.9404     6.7777     7.5954     7.9372 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    9.3859     8.6490     8.1862     0.0000 
   H  47    9.8702     9.1723     8.6489     0.8768     0.0000 
   H  48    9.1723     8.5076     7.9404     1.2399     0.8768     0.0000 
   H  49    7.9372     7.1587     6.7777     1.6640     2.4531     2.2910 
   H  50    8.7345     7.9373     7.5954     1.4143     2.2910     2.4531 
   H  51    9.1180     8.3575     7.9372     0.5374     1.4142     1.6639 
   H  52    8.7604     8.1201     7.5238     1.6639     1.4142     0.5374 
   H  53    8.1201     7.5275     6.8800     2.4531     2.2910     1.4142 
   H  54    7.5238     6.8800     6.2884     2.2910     2.4531     1.6640 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.8769     0.0000 
   H  51    1.2400     0.8769     0.0000 
   H  52    2.3532     2.6924     2.0000     0.0000 
   H  53    2.6924     3.2401     2.6923     0.8768     0.0000 
   H  54    2.0000     2.6924     2.3532     1.2400     0.8769     0.0000 




ATOMIC CHARGES
   O   1   -0.2281801108
   O   2   -0.2281801108
   O   3   -0.2284504533
   O   4   -0.2284504533
   C   5   -0.0185715941
   C   6   -0.0185715941
   C   7    0.0990299572
   C   8    0.0990299572
   C   9   -0.0330659888
   C  10   -0.0330659888
   C  11   -0.0330659888
   C  12   -0.0330659888
   C  13    0.0961539160
   C  14    0.0961539160
   C  15   -0.0333303645
   C  16   -0.0333303645
   C  17   -0.0333303645
   C  18   -0.0333303645
   C  19   -0.0333303645
   C  20   -0.0333303645
   H  21    0.0294633022
   H  22    0.0294633022
   H  23    0.0294633022
   H  24    0.0294633022
   H  25    0.0258197262
   H  26    0.0258197262
   H  27    0.0258197262
   H  28    0.0258197262
   H  29    0.0258197262
   H  30    0.0258197262
   H  31    0.0258197262
   H  32    0.0258197262
   H  33    0.0258197262
   H  34    0.0258197262
   H  35    0.0258197262
   H  36    0.0258197262
   H  37    0.0258107105
   H  38    0.0258107105
   H  39    0.0258107105
   H  40    0.0258107105
   H  41    0.0258107105
   H  42    0.0258107105
   H  43    0.0258107105
   H  44    0.0258107105
   H  45    0.0258107105
   H  46    0.0258107105
   H  47    0.0258107105
   H  48    0.0258107105
   H  49    0.0258107105
   H  50    0.0258107105
   H  51    0.0258107105
   H  52    0.0258107105
   H  53    0.0258107105
   H  54    0.0258107105


BOND ANGLES
   3    1    7   O3   O3   C3    120.001
   4    2    8   O3   O3   C3    119.999
   1    3   14   O3   O3   C3    120.001
   2    4   13   O3   O3   C3    120.001
   6    5    8   C3   C3   C3    120.001
   6    5   23   C3   C3   HC     79.990
   6    5   24   C3   C3   HC    159.999
   8    5   23   C3   C3   HC    160.009
   8    5   24   C3   C3   HC     80.000
  23    5   24   HC   C3   HC     80.009
   5    6    7   C3   C3   C3    120.001
   5    6   21   C3   C3   HC     79.990
   5    6   22   C3   C3   HC    159.999
   7    6   21   C3   C3   HC    160.009
   7    6   22   C3   C3   HC     80.000
  21    6   22   HC   C3   HC     80.009
   1    7    6   O3   C3   C3    179.974
   1    7    9   O3   C3   C3     90.000
   1    7   10   O3   C3   C3     90.000
   6    7    9   C3   C3   C3     90.000
   6    7   10   C3   C3   C3     90.000
   9    7   10   C3   C3   C3    179.974
   2    8    5   O3   C3   C3    179.974
   2    8   11   O3   C3   C3     90.000
   2    8   12   O3   C3   C3     90.000
   5    8   11   C3   C3   C3     90.000
   5    8   12   C3   C3   C3     90.000
  11    8   12   C3   C3   C3    179.974
   7    9   34   C3   C3   HC     90.001
   7    9   35   C3   C3   HC    179.974
   7    9   36   C3   C3   HC     89.999
  34    9   35   HC   C3   HC     89.995
  34    9   36   HC   C3   HC    179.974
  35    9   36   HC   C3   HC     90.005
   7   10   31   C3   C3   HC     90.001
   7   10   32   C3   C3   HC    179.974
   7   10   33   C3   C3   HC     89.999
  31   10   32   HC   C3   HC     89.995
  31   10   33   HC   C3   HC    179.974
  32   10   33   HC   C3   HC     90.005
   8   11   28   C3   C3   HC     89.996
   8   11   29   C3   C3   HC    179.974
   8   11   30   C3   C3   HC     89.999
  28   11   29   HC   C3   HC     90.000
  28   11   30   HC   C3   HC    179.974
  29   11   30   HC   C3   HC     90.005
   8   12   25   C3   C3   HC     90.001
   8   12   26   C3   C3   HC    179.974
   8   12   27   C3   C3   HC     90.004
  25   12   26   HC   C3   HC     89.995
  25   12   27   HC   C3   HC    179.974
  26   12   27   HC   C3   HC     90.000
   4   13   15   O3   C3   C3    179.974
   4   13   16   O3   C3   C3     90.003
   4   13   17   O3   C3   C3     89.997
  15   13   16   C3   C3   C3     90.000
  15   13   17   C3   C3   C3     90.000
  16   13   17   C3   C3   C3    179.974
   3   14   18   O3   C3   C3    179.974
   3   14   19   O3   C3   C3     90.000
   3   14   20   O3   C3   C3     90.000
  18   14   19   C3   C3   C3     90.000
  18   14   20   C3   C3   C3     90.000
  19   14   20   C3   C3   C3    179.974
  13   15   37   C3   C3   HC     90.001
  13   15   38   C3   C3   HC    179.974
  13   15   39   C3   C3   HC     89.999
  37   15   38   HC   C3   HC     90.000
  37   15   39   HC   C3   HC    179.974
  38   15   39   HC   C3   HC     90.000
  13   16   40   C3   C3   HC     89.996
  13   16   41   C3   C3   HC    179.974
  13   16   42   C3   C3   HC     89.999
  40   16   41   HC   C3   HC     90.000
  40   16   42   HC   C3   HC    179.974
  41   16   42   HC   C3   HC     90.005
  13   17   43   C3   C3   HC     90.001
  13   17   44   C3   C3   HC    179.974
  13   17   45   C3   C3   HC     90.004
  43   17   44   HC   C3   HC     89.995
  43   17   45   HC   C3   HC    179.974
  44   17   45   HC   C3   HC     90.000
  14   18   46   C3   C3   HC     90.001
  14   18   47   C3   C3   HC    179.974
  14   18   48   C3   C3   HC     89.999
  46   18   47   HC   C3   HC     90.000
  46   18   48   HC   C3   HC    179.974
  47   18   48   HC   C3   HC     90.000
  14   19   49   C3   C3   HC     89.996
  14   19   50   C3   C3   HC    179.974
  14   19   51   C3   C3   HC     89.999
  49   19   50   HC   C3   HC     90.000
  49   19   51   HC   C3   HC    179.974
  50   19   51   HC   C3   HC     90.005
  14   20   52   C3   C3   HC     90.001
  14   20   53   C3   C3   HC    179.974
  14   20   54   C3   C3   HC     90.004
  52   20   53   HC   C3   HC     89.995
  52   20   54   HC   C3   HC    179.974
  53   20   54   HC   C3   HC     90.000


TORSION ANGLES
   7    1    3   14    179.974
   3    1    7    6      0.026
   3    1    7    9      0.026
   3    1    7   10    179.974
   8    2    4   13    179.974
   4    2    8    5    179.974
   4    2    8   11      0.026
   4    2    8   12    179.974
   1    3   14   18    180.000
   1    3   14   19    179.974
   1    3   14   20      0.026
   2    4   13   15      0.026
   2    4   13   16    179.974
   2    4   13   17      0.026
   8    5    6    7    179.974
   8    5    6   21      0.026
   8    5    6   22      0.026
  23    5    6    7      0.026
  23    5    6   21    179.974
  23    5    6   22    179.974
  24    5    6    7      0.026
  24    5    6   21    179.974
  24    5    6   22    179.974
   6    5    8    2      0.026
   6    5    8   11    179.974
   6    5    8   12      0.026
  23    5    8    2    179.974
  23    5    8   11      0.026
  23    5    8   12    179.974
  24    5    8    2    179.974
  24    5    8   11      0.026
  24    5    8   12    179.974
   5    6    7    1    179.974
   5    6    7    9    179.974
   5    6    7   10      0.026
  21    6    7    1      0.026
  21    6    7    9      0.026
  21    6    7   10    179.974
  22    6    7    1      0.026
  22    6    7    9      0.026
  22    6    7   10    179.974
   1    7    9   34    179.974
   1    7    9   35    179.974
   1    7    9   36      0.026
   6    7    9   34      0.026
   6    7    9   35      0.026
   6    7    9   36    179.974
  10    7    9   34    179.974
  10    7    9   35    179.974
  10    7    9   36      0.026
   1    7   10   31      0.026
   1    7   10   32      0.026
   1    7   10   33    179.974
   6    7   10   31    179.974
   6    7   10   32    179.974
   6    7   10   33      0.026
   9    7   10   31      0.026
   9    7   10   32      0.026
   9    7   10   33    179.974
   2    8   11   28    179.974
   2    8   11   29    179.974
   2    8   11   30      0.026
   5    8   11   28      0.026
   5    8   11   29      0.026
   5    8   11   30    179.974
  12    8   11   28      0.026
  12    8   11   29      0.026
  12    8   11   30    179.974
   2    8   12   25      0.026
   2    8   12   26      0.026
   2    8   12   27    179.974
   5    8   12   25    179.974
   5    8   12   26    179.974
   5    8   12   27      0.026
  11    8   12   25    179.974
  11    8   12   26    179.974
  11    8   12   27      0.026
   4   13   15   37    179.974
   4   13   15   38      0.026
   4   13   15   39      0.026
  16   13   15   37      0.026
  16   13   15   38    179.974
  16   13   15   39    179.974
  17   13   15   37    179.974
  17   13   15   38      0.026
  17   13   15   39      0.026
   4   13   16   40      0.026
   4   13   16   41      0.026
   4   13   16   42    179.974
  15   13   16   40    179.974
  15   13   16   41    179.974
  15   13   16   42      0.026
  17   13   16   40    179.974
  17   13   16   41    179.974
  17   13   16   42      0.026
   4   13   17   43    179.974
   4   13   17   44    179.974
   4   13   17   45      0.026
  15   13   17   43      0.026
  15   13   17   44      0.026
  15   13   17   45    179.974
  16   13   17   43      0.026
  16   13   17   44      0.026
  16   13   17   45    179.974
   3   14   18   46    180.000
   3   14   18   47    180.000
   3   14   18   48    180.000
  19   14   18   46      0.026
  19   14   18   47    179.974
  19   14   18   48    179.974
  20   14   18   46    179.974
  20   14   18   47      0.026
  20   14   18   48      0.026
   3   14   19   49      0.026
   3   14   19   50      0.026
   3   14   19   51    179.974
  18   14   19   49    179.974
  18   14   19   50    179.974
  18   14   19   51      0.026
  20   14   19   49    179.974
  20   14   19   50    179.974
  20   14   19   51      0.026
   3   14   20   52    179.974
   3   14   20   53    179.974
   3   14   20   54      0.026
  18   14   20   52      0.026
  18   14   20   53      0.026
  18   14   20   54    179.974
  19   14   20   52      0.026
  19   14   20   53      0.026
  19   14   20   54    179.974