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3,3',5,5'-Tetra-tert-butyldiphenoquinone
3,3',5,5'-Tetra-tert-butyldiphenoquinone ID: API-45781
CAS:2455-14-3
Supplier:APIchem

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SMILES:O=C1C(=C/C(=C/2\C(=O)c3c(C(=O)C2=O)cccc3)/C=C1C(C)(C)C)C(C)(C)C	ChemMol.com
FORMULA: C24H24O4
MASS: 376.4450
EXACT MASS: 376.1674592
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3590     0.0000 
   O   3    4.3589     3.4641     0.0000 
   O   4    6.2450     4.0000     2.0000     0.0000 
   C   5    2.0000     4.5826     3.0000     5.0001     0.0000 
   C   6    2.0000     3.0000     4.5826     6.0828     3.4641     0.0000 
   C   7    1.7321     2.6458     3.6055     5.1962     2.6458     1.0000 
   C   8    1.7320     3.6056     2.6458     4.5827     1.0000     2.6458 
   C   9    1.0000     3.4642     3.4641     5.2916     1.7320     1.7321 
   C  10    2.6458     3.0000     1.7320     3.6056     1.7321     3.0000 
   C  11    2.6458     1.7321     3.0000     4.3589     3.0000     1.7320 
   C  12    3.0000     2.0000     2.0000     3.4641     2.6458     2.6457 
   C  13    2.6458     3.6056     5.5678     7.0000     4.3589     1.0000 
   C  14    2.9094     2.1918     4.5020     5.7275     4.0576     1.0000 
   C  15    2.6457     5.5678     3.6055     5.5678     1.0000     4.3589 
   C  16    2.9093     4.5020     2.1918     4.1642     1.0000     4.0576 
   C  17    1.2393     4.8716     3.8982     5.8873     1.0000     3.0881 
   C  18    1.2393     3.8982     4.8715     6.5724     3.0880     1.0000 
   C  19    4.0000     1.7321     1.7320     2.6458     3.4641     3.4641 
   C  20    4.5826     1.0000     2.6458     3.0000     4.3590     3.6056 
   C  21    4.5826     2.6458     1.0000     1.7321     3.6055     4.3589 
   C  22    5.5678     1.7320     3.0000     2.6457     5.1962     4.5826 
   C  23    6.0000     2.6457     2.6458     1.7320     5.2915     5.2915 
   C  24    5.5678     3.0000     1.7321     1.0000     4.5826     5.1962 
   C  25    6.2639     2.0072     4.0415     3.5081     6.1135     5.0070 
   C  26    7.0415     3.5081     3.4922     2.0072     6.2805     6.2893 
   C  27    7.2708     3.0489     4.6536     3.6691     6.9962     6.0487 
   C  28    7.6205     3.6691     4.4241     3.0489     7.0703     6.6240 
   H  29    3.1408     1.2347     3.3533     4.4727     3.6200     1.8396 
   H  30    3.1408     3.3533     1.2346     3.2069     1.8397     3.6200 
   H  31    1.7777     5.4495     4.1762     6.1762     1.1766     3.6933 
   H  32    1.0062     5.1411     4.4769     6.4541     1.6200     3.0021 
   H  33    0.8248     4.3054     3.7041     5.6520     1.1766     2.4900 
   H  34    2.7584     3.8823     1.8243     3.8242     1.1766     3.6233 
   H  35    3.4981     4.5628     1.7907     3.6872     1.6200     4.4985 
   H  36    3.1762     5.1218     2.6548     4.5634     1.1766     4.5352 
   H  37    3.0874     5.5055     3.1879     5.1006     1.1766     4.6403 
   H  38    3.1407     6.1810     4.0601     5.9770     1.6199     4.9340 
   H  39    2.2884     5.6973     4.0750     6.0625     1.1766     4.1517 
   H  40    3.1763     2.6549     5.1218     6.3252     4.5353     1.1766 
   H  41    3.4981     1.7907     4.5627     5.5863     4.4985     1.6200 
   H  42    2.7584     1.8244     3.8823     5.1350     3.6234     1.1766 
   H  43    2.2884     4.0751     5.6972     7.2530     4.1517     1.1766 
   H  44    3.1408     4.0601     6.1810     7.5792     4.9340     1.6200 
   H  45    3.0875     3.1879     5.5055     6.7943     4.6403     1.1766 
   H  46    0.8248     3.7041     4.3054     6.0631     2.4901     1.1766 
   H  47    1.0063     4.4769     5.1410     6.9313     3.0021     1.6200 
   H  48    1.7777     4.1762     5.4494     7.0993     3.6933     1.1766 
   H  49    6.1415     1.7865     4.3808     4.0532     6.1916     4.7261 
   H  50    7.3664     4.0532     3.5458     1.7865     6.4533     6.7454 
   H  51    7.7142     3.4078     5.2633     4.2751     7.5393     6.3837 
   H  52    8.2364     4.2751     4.9366     3.4078     7.6489     7.2396 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    2.0000     1.0001     1.7321     0.0000 
   C  11    1.0000     2.0000     1.7321     1.7320     0.0000 
   C  12    1.7320     1.7321     2.0000     1.0000     1.0000     0.0000 
   C  13    2.0000     3.6056     2.6458     4.0000     2.6457     3.6055 
   C  14    1.4142     3.1197     2.3942     3.1623     1.5060     2.5036 
   C  15    3.6056     2.0000     2.6457     2.6458     4.0000     3.6055 
   C  16    3.1196     1.4142     2.3941     1.5060     3.1623     2.5036 
   C  17    2.5036     1.4142     1.5060     2.3942     3.1623     3.1196 
   C  18    1.4142     2.5036     1.5060     3.1623     2.3942     3.1196 
   C  19    2.6457     2.6458     3.0000     1.7320     1.7320     1.0000 
   C  20    3.0000     3.4642     3.6056     2.6458     2.0000     1.7321 
   C  21    3.4641     3.0000     3.6056     2.0000     2.6457     1.7320 
   C  22    4.0000     4.3590     4.5826     3.4641     3.0000     2.6458 
   C  23    4.5826     4.5826     5.0001     3.6055     3.6056     3.0000 
   C  24    4.3589     4.0001     4.5827     3.0000     3.4641     2.6458 
   C  25    4.5977     5.2242     5.3125     4.3907     3.6230     3.4922 
   C  26    5.6113     5.6064     6.0416     4.6203     4.6264     4.0415 
   C  27    5.6239     6.1489     6.3061     5.2641     4.6402     4.4241 
   C  28    6.0693     6.3160     6.6283     5.3622     5.0693     4.6536 
   H  29    1.4157     2.6200     2.2901     2.2900     0.6200     1.4158 
   H  30    2.6200     1.4158     2.2901     0.6200     2.2901     1.4158 
   H  31    3.1229     1.9037     2.1242     2.8243     3.7556     3.6354 
   H  32    2.6113     1.9038     1.6788     2.9036     3.4095     3.5257 
   H  33    1.8848     1.0697     0.8901     2.0631     2.5815     2.6488 
   H  34    2.6488     1.0698     2.0631     0.8901     2.5815     1.8847 
   H  35    3.5257     1.9038     2.9035     1.6789     3.4095     2.6113 
   H  36    3.6354     1.9037     2.8242     2.1242     3.7556     3.1229 
   H  37    3.8024     2.0938     2.9083     2.5121     4.0477     3.5086 
   H  38    4.2100     2.6199     3.2379     3.2380     4.6200     4.2100 
   H  39    3.5087     2.0939     2.5121     2.9083     4.0478     3.8024 
   H  40    1.9038     3.6355     2.8243     3.7556     2.1242     3.1229 
   H  41    1.9038     3.5257     2.9036     3.4095     1.6788     2.6112 
   H  42    1.0698     2.6489     2.0632     2.5815     0.8901     1.8848 
   H  43    2.0939     3.5086     2.5121     4.0478     2.9083     3.8024 
   H  44    2.6200     4.2101     3.2380     4.6200     3.2380     4.2100 
   H  45    2.0939     3.8024     2.9083     4.0478     2.5121     3.5086 
   H  46    1.0698     1.8848     0.8901     2.5815     2.0631     2.6488 
   H  47    1.9038     2.6112     1.6788     3.4095     2.9035     3.5256 
   H  48    1.9038     3.1229     2.1242     3.7556     2.8242     3.6354 
   H  49    4.4323     5.2579     5.2284     4.5015     3.5020     3.5458 
   H  50    6.0159     5.8535     6.3697     4.8552     5.0498     4.3808 
   H  51    6.0346     6.6680     6.7673     5.8093     5.0700     4.9366 
   H  52    6.6892     6.9133     7.2429     5.9510     5.6893     5.2633 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    5.1962     5.0196     0.0000 
   C  16    5.0196     4.4641     1.4142     0.0000 
   C  17    3.8476     3.8730     1.4142     2.0000     0.0000 
   C  18    1.4142     2.0000     3.8476     3.8730     2.4641     0.0000 
   C  19    4.3589     3.0880     4.3589     3.0880     4.0576     4.0576 
   C  20    4.3589     2.9671     5.2915     4.0665     4.8440     4.3814 
   C  21    5.2915     4.0664     4.3589     2.9671     4.3813     4.8439 
   C  22    5.2915     3.8822     6.0828     4.7754     5.7617     5.3785 
   C  23    6.0828     4.6981     6.0828     4.6981     5.9941     5.9940 
   C  24    6.0828     4.7753     5.2915     3.8823     5.3785     5.7616 
   C  25    5.5678     4.1658     7.0326     5.7629     6.5984     5.8980 
   C  26    7.0445     5.6427     7.0326     5.6300     7.0138     7.0194 
   C  27    6.5988     5.2017     7.8794     6.5564     7.5437     6.9365 
   C  28    7.2746     5.8608     7.8794     6.4980     7.7300     7.4435 
   H  29    2.6008     1.2564     4.6200     3.7556     3.7556     2.6814 
   H  30    4.6200     3.7556     2.6009     1.2564     2.6815     3.7556 
   H  31    4.4191     4.4920     1.0697     2.0938     0.6200     3.0170 
   H  32    3.6341     3.8855     1.9038     2.6200     0.6201     2.2200 
   H  33    3.2937     3.2543     1.9038     2.0938     0.6201     1.9520 
   H  34    4.6087     3.9394     1.9038     0.6201     2.0939     3.5690 
   H  35    5.4811     4.8043     1.9038     0.6201     2.6200     4.4037 
   H  36    5.4699     5.0106     1.0698     0.6200     2.0939     4.2462 
   H  37    5.5322     5.2066     0.6200     1.0697     1.9037     4.2374 
   H  38    5.7415     5.6227     0.6200     1.9037     1.9037     4.3674 
   H  39    4.9156     4.9044     0.6200     1.9037     1.0698     3.5243 
   H  40    1.0698     0.6200     5.4700     5.0106     4.2463     2.0939 
   H  41    1.9038     0.6200     5.4811     4.8042     4.4037     2.6200 
   H  42    1.9038     0.6200     4.6088     3.9394     3.5691     2.0939 
   H  43    0.6200     1.9038     4.9156     4.9043     3.5243     1.0698 
   H  44    0.6200     1.9038     5.7415     5.6227     4.3675     1.9038 
   H  45    0.6200     1.0698     5.5323     5.2066     4.2375     1.9038 
   H  46    1.9038     2.0939     3.2937     3.2543     1.9520     0.6200 
   H  47    1.9038     2.6200     3.6341     3.8854     2.2201     0.6200 
   H  48    1.0698     2.0939     4.4191     4.4920     3.0170     0.6200 
   H  49    5.1987     3.8254     7.1433     5.9374     6.5893     5.6602 
   H  50    7.5372     6.1480     7.1433     5.7298     7.2429     7.4298 
   H  51    6.8619     5.4910     8.4391     7.1334     8.0496     7.3042 
   H  52    7.8789     6.4662     8.4391     7.0474     8.3275     8.0630 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    1.7321     1.0000     2.0000     0.0000 
   C  23    2.0000     1.7320     1.7321     1.0000     0.0000 
   C  24    1.7321     2.0000     1.0001     1.7320     1.0000     0.0000 
   C  25    2.6799     1.7602     3.0416     1.0416     1.7761     2.6902 
   C  26    3.0416     2.6902     2.6799     1.7761     1.0416     1.7602 
   C  27    3.5322     2.7087     3.6767     1.8001     2.0693     3.0693 
   C  28    3.6767     3.0693     3.5322     2.0693     1.8001     2.7087 
   H  29    1.8397     1.7733     2.8292     2.7431     3.4849     3.5192 
   H  30    1.8396     2.8292     1.7732     3.5191     3.4849     2.7431 
   H  31    4.5352     5.3674     4.7624     6.2578     6.4244     5.7474 
   H  32    4.4985     5.2189     4.9033     6.1679     6.4691     5.9033 
   H  33    3.6233     4.3461     4.0596     5.2915     5.5993     5.0589 
   H  34    2.4900     3.4584     2.4674     4.1962     4.1828     3.4258 
   H  35    3.0021     4.0017     2.6845     4.6051     4.4047     3.5215 
   H  36    3.6932     4.6777     3.5054     5.3636     5.2361     4.3791 
   H  37    4.1517     5.1222     4.0203     5.8449     5.7523     4.9081 
   H  38    4.9339     5.8809     4.8707     6.6486     6.6018     5.7745 
   H  39    4.6402     5.5256     4.7545     6.3723     6.4560     5.7167 
   H  40    3.6933     3.5055     4.6776     4.3791     5.2360     5.3636 
   H  41    3.0021     2.6845     4.0016     3.5215     4.4046     4.6051 
   H  42    2.4900     2.4675     3.4584     3.4258     4.1828     4.1962 
   H  43    4.6402     4.7546     5.5256     5.7166     6.4560     6.3723 
   H  44    4.9340     4.8708     5.8808     5.7745     6.6018     6.6486 
   H  45    4.1517     4.0203     5.1222     4.9080     5.7523     5.8449 
   H  46    3.6233     4.0596     4.3461     5.0589     5.5993     5.2916 
   H  47    4.4984     4.9033     5.2188     5.9032     6.4690     6.1678 
   H  48    4.5352     4.7624     5.3673     5.7474     6.4244     6.2579 
   H  49    2.8621     1.8710     3.3913     1.4559     2.3300     3.1811 
   H  50    3.3913     3.1811     2.8621     2.3300     1.4559     1.8710 
   H  51    4.0814     3.2061     4.2806     2.3593     2.6893     3.6892 
   H  52    4.2806     3.6892     4.0814     2.6893     2.3593     3.2061 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    2.0694     0.0000 
   C  27    1.0417     1.8002     0.0000 
   C  28    1.8002     1.0417     1.0416     0.0000 
   H  29    3.2185     4.4631     4.2556     4.7877     0.0000 
   H  30    4.5084     4.4530     5.3030     5.2793     2.8059     0.0000 
   H  31    7.1270     7.4273     8.0509     8.1864     4.3563     3.0084 
   H  32    6.9545     7.4994     7.9276     8.1738     3.9659     3.2488 
   H  33    6.0870     6.6323     7.0544     7.2977     3.1622     2.4696 
   H  34    5.1695     5.1470     5.9870     5.9773     3.1622     0.6980 
   H  35    5.6244     5.2817     6.3479     6.1980     3.9660     1.2097 
   H  36    6.3613     6.1375     7.1342     7.0348     4.3563     1.8543 
   H  37    6.8294     6.6647     7.6259     7.5522     4.6614     2.3258 
   H  38    7.6127     7.5280     8.4401     8.4017     5.2399     3.1408 
   H  39    7.2831     7.4341     8.1722     8.2404     4.6614     2.9814 
   H  40    4.5602     6.1520     5.5800     6.3023     1.8543     4.3563 
   H  41    3.6843     5.2972     4.7069     5.4264     1.2096     3.9660 
   H  42    3.8316     5.1576     4.8732     5.4542     0.6980     3.1623 
   H  43    6.0654     7.4440     7.1033     7.7351     2.9813     4.6614 
   H  44    5.9734     7.5414     6.9902     7.7155     3.1407     5.2400 
   H  45    5.0972     6.6787     6.1157     6.8393     2.3257     4.6614 
   H  46    5.6669     6.6357     6.6936     7.1277     2.4696     3.1623 
   H  47    6.4664     7.5033     7.5011     7.9723     3.2487     3.9660 
   H  48    6.1828     7.4350     7.2245     7.7959     3.0083     4.3563 
   H  49    0.6199     2.6893     1.4558     2.3593     3.0200     4.6989 
   H  50    2.6893     0.6199     2.3593     1.4558     4.9405     4.6136 
   H  51    1.4559     2.3594     0.6200     1.4558     4.6384     5.8776 
   H  52    2.3594     1.4559     1.4558     0.6200     5.4047     5.8434 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8769     0.0000 
   H  33    1.2400     0.8769     0.0000 
   H  34    2.3532     2.6924     2.0000     0.0000 
   H  35    2.6923     3.2401     2.6924     0.8769     0.0000 
   H  36    2.0000     2.6924     2.3532     1.2400     0.8768     0.0000 
   H  37    1.6639     2.4531     2.2910     1.6640     1.4142     0.5374 
   H  38    1.4142     2.2910     2.4531     2.4531     2.2910     1.4142 
   H  39    0.5374     1.4143     1.6640     2.2910     2.4531     1.6639 
   H  40    4.8573     4.1787     3.6382     4.5069     5.3782     5.5380 
   H  41    5.0236     4.4580     3.7838     4.2432     5.0842     5.3781 
   H  42    4.1872     3.6744     2.9518     3.3902     4.2433     4.5069 
   H  43    4.0595     3.2309     3.0217     4.5566     5.4114     5.3020 
   H  44    4.9177     4.1002     3.8386     5.2225     6.0932     6.0599 
   H  45    4.8318     4.0919     3.6517     4.7420     5.6188     5.7007 
   H  46    2.5409     1.8255     1.3902     2.9518     3.7838     3.6382 
   H  47    2.7006     1.8441     1.8255     3.6743     4.4580     4.1787 
   H  48    3.5380     2.7006     2.5409     4.1871     5.0236     4.8573 
   H  49    7.1450     6.8975     6.0460     5.3281     5.8605     6.5487 
   H  50    7.6184     7.7569     6.9027     5.2932     5.3263     6.1976 
   H  51    8.5717     8.4103     7.5422     6.5554     6.9424     7.7177 
   H  52    8.7745     8.7791     7.9037     6.5412     6.7223     7.5704 

              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    5.7007     6.0600     5.3021     0.0000 
   H  41    5.6187     6.0931     5.4114     0.8768     0.0000 
   H  42    4.7420     5.2225     4.5567     1.2400     0.8768     0.0000 
   H  43    5.3059     5.4278     4.5762     1.6640     2.4531     2.2910 
   H  44    6.1021     6.2700     5.4279     1.4142     2.2910     2.4531 
   H  45    5.8161     6.1021     5.3060     0.5374     1.4142     1.6640 
   H  46    3.6516     3.8385     3.0217     2.3532     2.6924     2.0000 
   H  47    4.0918     4.1002     3.2310     2.6924     3.2400     2.6924 
   H  48    4.8318     4.9176     4.0595     2.0000     2.6924     2.3532 
   H  49    6.9914     7.7394     7.3445     4.1601     3.2960     3.5679 
   H  50    6.7324     7.6057     7.5826     6.6764     5.8333     5.6384 
   H  51    8.2031     9.0076     8.7129     5.8175     4.9582     5.2181 
   H  52    8.0933     8.9501     8.8150     6.8970     6.0204     6.0683 

              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     0.8768     0.0000 
   H  46    1.6640     2.4531     2.2910     0.0000 
   H  47    1.4142     2.2910     2.4531     0.8768     0.0000 
   H  48    0.5374     1.4142     1.6640     1.2400     0.8768     0.0000 
   H  49    5.7277     5.5623     4.6921     5.4894     6.2496     5.8915 
   H  50    7.9113     8.0514     7.1971     7.0139     7.8881     7.8726 
   H  51    7.3933     7.2123     6.3465     7.1013     7.8846     7.5526 
   H  52    8.3459     8.3111     7.4344     7.7474     8.5923     8.4124 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    3.3092     0.0000 
   H  51    1.6657     2.8787     0.0000 
   H  52    2.8787     1.6657     1.6658     0.0000 



ATOMIC CHARGES
   O   1   -0.2872899531
   O   2   -0.2864829847
   O   3   -0.2830361207
   O   4   -0.2831626263
   C   5   -0.0090311514
   C   6   -0.0090311514
   C   7    0.0055147204
   C   8    0.0055147204
   C   9    0.1863106913
   C  10   -0.0464518383
   C  11   -0.0464518383
   C  12   -0.0096090653
   C  13   -0.0559247940
   C  14   -0.0559247940
   C  15   -0.0559247940
   C  16   -0.0559247940
   C  17   -0.0559247940
   C  18   -0.0559247940
   C  19    0.0798797828
   C  20    0.1981846233
   C  21    0.2371821417
   C  22    0.0333086842
   C  23    0.0363594321
   C  24    0.2337366464
   C  25   -0.0502283967
   C  26   -0.0501246651
   C  27   -0.0610478660
   C  28   -0.0610465524
   H  29    0.0627691467
   H  30    0.0627691467
   H  31    0.0238053714
   H  32    0.0238053714
   H  33    0.0238053714
   H  34    0.0238053714
   H  35    0.0238053714
   H  36    0.0238053714
   H  37    0.0238053714
   H  38    0.0238053714
   H  39    0.0238053714
   H  40    0.0238053714
   H  41    0.0238053714
   H  42    0.0238053714
   H  43    0.0238053714
   H  44    0.0238053714
   H  45    0.0238053714
   H  46    0.0238053714
   H  47    0.0238053714
   H  48    0.0238053714
   H  49    0.0624798964
   H  50    0.0624812009
   H  51    0.0617777251
   H  52    0.0617777302


BOND ANGLES
   8    5   15   C2   C3   C3    179.974
   8    5   16   C2   C3   C3     90.000
   8    5   17   C2   C3   C3     90.000
  15    5   16   C3   C3   C3     90.000
  15    5   17   C3   C3   C3     90.000
  16    5   17   C3   C3   C3    179.974
   7    6   13   C2   C3   C3    179.974
   7    6   14   C2   C3   C3     90.000
   7    6   18   C2   C3   C3     90.000
  13    6   14   C3   C3   C3     90.000
  13    6   18   C3   C3   C3     90.000
  14    6   18   C3   C3   C3    179.974
   6    7    9   C3   C2   C2    119.998
   6    7   11   C3   C2   C2    120.001
   9    7   11   C2   C2   C2    120.001
   5    8    9   C3   C2   C2    120.001
   5    8   10   C3   C2   C2    120.001
   9    8   10   C2   C2   C2    119.998
   1    9    7   O2   C2   C2    120.001
   1    9    8   O2   C2   C2    120.001
   7    9    8   C2   C2   C2    119.998
   8   10   12   C2   C2   C2    120.001
   8   10   30   C2   C2   HC    119.998
  12   10   30   C2   C2   HC    120.001
   7   11   12   C2   C2   C2    120.001
   7   11   29   C2   C2   HC    119.998
  12   11   29   C2   C2   HC    120.002
  10   12   11   C2   C2   C2    120.001
  10   12   19   C2   C2   C2    119.999
  11   12   19   C2   C2   C2    120.001
   6   13   43   C3   C3   HC     90.000
   6   13   44   C3   C3   HC    179.974
   6   13   45   C3   C3   HC     90.000
  43   13   44   HC   C3   HC     90.000
  43   13   45   HC   C3   HC    179.974
  44   13   45   HC   C3   HC     90.000
   6   14   40   C3   C3   HC     90.000
   6   14   41   C3   C3   HC    179.974
   6   14   42   C3   C3   HC     90.000
  40   14   41   HC   C3   HC     90.000
  40   14   42   HC   C3   HC    179.974
  41   14   42   HC   C3   HC     90.000
   5   15   37   C3   C3   HC     89.999
   5   15   38   C3   C3   HC    179.974
   5   15   39   C3   C3   HC     90.001
  37   15   38   HC   C3   HC     90.000
  37   15   39   HC   C3   HC    179.974
  38   15   39   HC   C3   HC     90.000
   5   16   34   C3   C3   HC     90.004
   5   16   35   C3   C3   HC    179.974
   5   16   36   C3   C3   HC     90.001
  34   16   35   HC   C3   HC     90.000
  34   16   36   HC   C3   HC    179.974
  35   16   36   HC   C3   HC     89.995
   5   17   31   C3   C3   HC     89.999
   5   17   32   C3   C3   HC    179.974
   5   17   33   C3   C3   HC     89.996
  31   17   32   HC   C3   HC     90.005
  31   17   33   HC   C3   HC    179.974
  32   17   33   HC   C3   HC     90.000
   6   18   46   C3   C3   HC     90.000
   6   18   47   C3   C3   HC    179.974
   6   18   48   C3   C3   HC     90.000
  46   18   47   HC   C3   HC     90.000
  46   18   48   HC   C3   HC    179.974
  47   18   48   HC   C3   HC     90.000
  12   19   20   C2   C2   C2    120.001
  12   19   21   C2   C2   C2    120.001
  20   19   21   C2   C2   C2    119.998
   2   20   19   O2   C2   C2    119.998
   2   20   22   O2   C2  Car    120.001
  19   20   22   C2   C2  Car    120.001
   3   21   19   O2   C2   C2    120.001
   3   21   24   O2   C2   C2    120.001
  19   21   24   C2   C2   C2    119.998
  20   22   23   C2  Car  Car    120.001
  20   22   25   C2  Car  Car    119.113
  23   22   25  Car  Car  Car    120.886
  22   23   24  Car  Car   C2    120.001
  22   23   26  Car  Car  Car    120.886
  24   23   26   C2  Car  Car    119.113
   4   24   21   O2   C2   C2    119.998
   4   24   23   O2   C2  Car    120.001
  21   24   23   C2   C2  Car    120.001
  22   25   27  Car  Car  Car    119.554
  22   25   49  Car  Car   HC    120.230
  27   25   49  Car  Car   HC    120.216
  23   26   28  Car  Car  Car    119.554
  23   26   50  Car  Car   HC    120.230
  28   26   50  Car  Car   HC    120.216
  25   27   28  Car  Car  Car    119.560
  25   27   51  Car  Car   HC    120.215
  28   27   51  Car  Car   HC    120.225
  26   28   27  Car  Car  Car    119.560
  26   28   52  Car  Car   HC    120.215
  27   28   52  Car  Car   HC    120.225


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