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Thiazole Orange
Thiazole Orange ID: API-28615
CAS:107091-89-4
Supplier:APIchem

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SMILES:s1/c(=C\c2c3c([n+](cc2)C)cccc3)/n(c2c1cccc2)C.S(=O)(=O)([O-])c1ccc(cc1)C	ChemMol.com
FORMULA: C26H24N2O3S2
MASS: 476.6104
EXACT MASS: 476.1228346
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    6.1150     0.0000 
   O   3    5.1343     1.0000     0.0000 
   O   4    6.3704     1.0000     1.4142     0.0000 
   O   5    6.0170     1.0000     1.4142     2.0000     0.0000 
   N   6    1.6095     4.6315     3.6339     4.7989     4.6767     0.0000 
   N   7    3.5671     9.1364     8.1395     9.1167     9.2646     4.5921 
   C   8    3.0841     7.7664     6.7894     7.6306     8.0255     3.5071 
   C   9    2.0845     7.1435     6.1488     7.1183     7.3068     2.6707 
   C  10    3.7016     8.7487     7.7664     8.6284     8.9795     4.3906 
   C  11    0.9941     5.6142     4.6149     5.7352     5.6698     0.9941 
   C  12    1.6118     4.5899     3.6388     4.9588     4.4209     0.9941 
   C  13    1.7763     6.1488     5.1561     6.1195     6.3377     1.7763 
   C  14    0.9942     5.5653     4.6275     5.9577     5.3338     1.6117 
   C  15    1.8351     7.6134     6.6137     7.7030     7.6545     2.9905 
   C  16    2.7490     8.6131     7.6134     8.6924     8.6495     3.9900 
   C  17    3.6894     7.4852     6.5479     7.2214     7.8681     3.6702 
   C  18    4.7203     9.4656     8.5033     9.2584     9.7712     5.2829 
   C  19    2.5788     3.9807     2.9894     3.9920     4.2137     1.0000 
   C  20    2.5576     3.9604     3.0968     4.4953     3.6280     1.8227 
   C  21    4.4625    10.1339     9.1364    10.1162    10.2497     5.5736 
   C  22    1.8228     5.9577     5.0928     6.4821     5.5653     2.5576 
   C  23    4.7106     8.2949     7.3909     7.9445     8.7463     4.6928 
   C  24    5.1530     9.2577     8.3331     8.9450     9.6641     5.4121 
   C  25    2.9792     4.4953     3.7567     5.1701     3.9604     2.6955 
   C  26    2.6956     5.4875     4.7208     6.1347     4.9588     2.9792 
   C  27    7.1011     1.0000     2.0000     1.4142     1.4142     5.6298 
   C  28    9.0825     3.0000     4.0000     3.1623     3.1623     7.6279 
   C  29    7.7677     1.7321     2.6458     1.5060     2.3942     6.2305 
   C  30    7.5198     1.7320     2.6457     2.3942     1.5060     6.1495 
   C  31    8.7390     2.6458     3.6056     2.5036     3.1197     7.2155 
   C  32    8.5194     2.6457     3.6055     3.1196     2.5036     7.1457 
   C  33   10.0759     4.0000     5.0000     4.1231     4.1231     8.6273 
   H  34    2.3207     5.9273     4.9528     5.8051     6.2101     1.9124 
   H  35    1.3372     7.3369     6.3425     7.5017     7.3063     2.7136 
   H  36    2.9284     8.9504     7.9541     9.0860     8.9254     4.3205 
   H  37    3.5540     6.8995     5.9741     6.6135     7.3122     3.2822 
   H  38    5.1474    10.0642     9.0970     9.8703    10.3514     5.8192 
   H  39    2.7667     3.4933     2.4934     3.6224     3.6449     1.1766 
   H  40    3.1893     3.6571     2.7007     3.5415     4.0258     1.6200 
   H  41    2.5327     4.5007     3.5248     4.4179     4.7952     1.1766 
   H  42    3.0272     3.3418     2.4793     3.8820     3.0438     1.9872 
   H  43    1.9872     6.5773     5.7122     7.0996     6.1740     3.0271 
   H  44    4.7432    10.1943     9.2033    10.1155    10.3693     5.7141 
   H  45    5.0374    10.7526     9.7548    10.7359    10.8617     6.1851 
   H  46    4.2542    10.1113     9.1113    10.1547    10.1665     5.4998 
   H  47    5.1332     8.2486     7.3812     7.8279     8.7637     4.9447 
   H  48    5.7730     9.7499     8.8415     9.3967    10.1894     6.0060 
   H  49    3.5980     4.3005     3.6707     5.0633     3.6540     3.2152 
   H  50    3.2153     5.8771     5.1686     6.5805     5.2705     3.5979 
   H  51    7.6267     1.8397     2.6009     1.2564     2.6815     6.0538 
   H  52    7.2129     1.8396     2.6008     2.6814     1.2564     5.9181 
   H  53    9.1728     3.1408     4.0601     2.8388     3.6974     7.6227 
   H  54    8.8317     3.1407     4.0601     3.6973     2.8387     7.5153 
   H  55   10.0275     4.0478     5.0383     4.3156     4.0180     8.6287 
   H  56   10.6924     4.6200     5.6200     4.7270     4.7270     9.2469 
   H  57   10.1619     4.0478     5.0383     4.0180     4.3156     8.6702 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0000     1.7320     0.0000 
   C  11    3.6055     2.6457     1.7320     3.4641     0.0000 
   C  12    5.0830     4.2550     3.3235     5.0499     1.6095     0.0000 
   C  13    3.0000     1.7320     1.0000     2.6457     1.0000     2.5788 
   C  14    4.5433     4.0464     3.0519     4.6944     1.6095     1.0000 
   C  15    1.7320     1.7320     1.0000     2.0000     2.0000     3.3737 
   C  16    1.0000     2.0000     1.7320     1.7320     3.0000     4.3333 
   C  17    2.6902     1.0416     1.7603     1.7760     3.0072     4.5596 
   C  18    1.7603     1.7761     2.6903     1.0417     4.4034     6.0078 
   C  19    5.1614     3.8157     3.1645     4.7826     1.7763     1.7763 
   C  20    6.0758     5.2394     4.3196     6.0480     2.5961     1.0000 
   C  21    1.0000     2.6457     3.0000     1.7320     4.5826     6.0194 
   C  22    5.1501     4.8977     3.8982     5.4453     2.5962     1.7320 
   C  23    3.0693     1.8001     2.7087     2.0693     4.0487     5.5962 
   C  24    2.7087     2.0694     3.0693     1.8001     4.6477     6.2467 
   C  25    6.5419     5.9215     4.9539     6.6477     3.3000     1.7320 
   C  26    6.1320     5.7735     4.7759     6.3819     3.3000     2.0000 
   C  27   10.1339     8.7487     8.1395     9.7346     6.6137     5.5582 
   C  28   12.1302    10.7231    10.1339    11.7135     8.6131     7.5197 
   C  29   10.6127     9.1364     8.6131    10.1339     7.1886     6.2842 
   C  30   10.7231     9.4249     8.7487    10.3947     7.1435     5.9264 
   C  31   11.6126    10.1339     9.6129    11.1319     8.1791     7.2331 
   C  32   11.7135    10.3947     9.7346    11.3698     8.1395     6.9245 
   C  33   13.1287    11.7135    11.1319    12.7055     9.6129     8.5072 
   H  34    3.3533     1.8397     1.4158     2.8292     1.4157     2.8400 
   H  35    2.2901     2.2901     1.4158     2.6200     1.7733     2.9376 
   H  36    1.4158     2.6200     2.2901     2.2901     3.3533     4.5399 
   H  37    3.1811     1.4559     1.8710     2.3300     2.7519     4.2212 
   H  38    1.8711     2.3301     3.1812     1.4559     4.9112     6.5034 
   H  39    5.6542     4.3843     3.6740     5.3346     2.1302     1.5944 
   H  40    5.5756     4.1190     3.5784     5.1095     2.3459     2.3460 
   H  41    4.6989     3.2660     2.7017     4.2493     1.5943     2.1302 
   H  42    6.4623     5.4909     4.6215     6.3523     2.8922     1.4158 
   H  43    4.9926     4.9535     3.9681     5.3970     2.8922     2.2901 
   H  44    1.1766     2.5121     3.0634     1.5200     4.7390     6.2469 
   H  45    1.6200     3.2380     3.6200     2.2901     5.1927     6.6093 
   H  46    1.1766     2.9083     3.0634     2.1114     4.5067     5.8490 
   H  47    3.6893     2.3594     3.2062     2.6893     4.3962     5.8869 
   H  48    3.2062     2.6893     3.6893     2.3594     5.2588     6.8539 
   H  49    7.1617     6.5180     5.5576     7.2585     3.8842     2.2901 
   H  50    6.5477     6.2990     5.2991     6.8610     3.8842     2.6200 
   H  51   10.3265     8.8023     8.3326     9.8021     6.9844     6.2044 
   H  52   10.5095     9.2819     8.5583    10.2350     6.9090     5.6050 
   H  53   11.9430    10.4221     9.9474    11.4220     8.5698     7.6989 
   H  54   12.1016    10.8302    10.1373    11.7956     8.5085     7.2246 
   H  55   13.1754    11.8113    11.1868    12.7957     9.6209     8.4376 
   H  56   13.7479    12.3284    11.7508    13.3211    10.2328     9.1208 
   H  57   13.1112    11.6479    11.1113    12.6450     9.6449     8.6210 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.5788     0.0000 
   C  15    1.7320     2.8139     0.0000 
   C  16    2.6457     3.6854     1.0000     0.0000 
   C  17    2.0074     4.5692     2.6799     3.0415     0.0000 
   C  18    3.5081     5.7095     3.0416     2.6799     2.0693     0.0000 
   C  19    2.1682     2.5818     3.7123     4.7004     3.6994     5.5577 
   C  20    3.5400     1.7320     4.3584     5.3031     5.4867     6.9994 
   C  21    4.0000     5.4134     2.6457     1.7320     3.5080     2.0073 
   C  22    3.5400     1.0000     3.4739     4.2109     5.5027     6.4807 
   C  23    3.0489     5.6055     3.5321     3.6766     1.0416     1.8001 
   C  24    3.6691     6.1091     3.6766     3.5321     1.8001     1.0416 
   C  25    4.2911     2.0000     4.8110     5.6810     6.2853     7.6416 
   C  26    4.2911     1.7320     4.4364     5.2036     6.2923     7.4093 
   C  27    7.1435     6.5215     8.6131     9.6129     8.4369    10.4350 
   C  28    9.1364     8.4645    10.6127    11.6126    10.3676    12.3884 
   C  29    7.6134     7.2705     9.1717    10.1657     8.7196    10.7615 
   C  30    7.7664     6.8381     9.1364    10.1339     9.1915    11.1472 
   C  31    8.6131     8.2109    10.1657    11.1608     9.7049    11.7516 
   C  32    8.7487     7.8306    10.1339    11.1319    10.1310    12.1059 
   C  33   10.1339     9.4449    11.6126    12.6125    11.3420    13.3703 
   H  34    0.6200     3.0232     2.2900     3.1407     1.7671     3.5613 
   H  35    1.8397     2.2727     0.6201     1.4158     3.1710     3.6616 
   H  36    3.1408     3.7869     1.4158     0.6201     3.6616     3.1710 
   H  37    1.7865     4.3558     2.8620     3.3912     0.6200     2.6893 
   H  38    4.0533     6.1414     3.3913     2.8621     2.6893     0.6200 
   H  39    2.6948     2.5373     4.1243     5.1230     4.3122     6.1406 
   H  40    2.5815     3.1926     4.2173     5.1891     3.8502     5.8086 
   H  41    1.7056     2.7682     3.3649     4.3258     3.0896     4.9838 
   H  42    3.7625     2.2901     4.7716     5.7420     5.6280     7.2653 
   H  43    3.7625     1.4158     3.3977     4.0167     5.6532     6.4387 
   H  44    4.0478     5.7198     2.9083     2.1114     3.2417     1.4938 
   H  45    4.6200     5.9734     3.2380     2.2901     4.0563     2.3687 
   H  46    4.0478     5.1636     2.5121     1.5200     3.8566     2.5683 
   H  47    3.4079     5.9864     4.0814     4.2806     1.4559     2.3593 
   H  48    4.2751     6.7284     4.2806     4.0814     2.3593     1.4559 
   H  49    4.8667     2.6200     5.4306     6.3002     6.8487     8.2472 
   H  50    4.8667     2.2901     4.8866     5.5924     6.8591     7.8963 
   H  51    7.3369     7.2016     8.9435     9.9291     8.3312    10.3877 
   H  52    7.5923     6.4791     8.8848     9.8763     9.1159    11.0269 
   H  53    8.9504     8.6861    10.5416    11.5312     9.9407    12.0007 
   H  54    9.1609     8.0971    10.4919    11.4857    10.6070    12.5581 
   H  55   10.1943     9.3491    11.6192    12.6186    11.4913    13.4972 
   H  56   10.7526    10.0547    12.2325    13.2324    11.9482    13.9803 
   H  57   10.1113     9.5799    11.6391    12.6369    11.2250    13.2711 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.2532     0.0000 
   C  21    6.1606     7.0031     0.0000 
   C  22    3.4782     2.0000     5.9319     0.0000 
   C  23    4.6449     6.5136     3.6691     6.5296     0.0000 
   C  24    5.4986     7.2066     3.0488     6.9667     1.0417     0.0000 
   C  25    3.2418     1.0000     7.4111     1.7320     7.3240     7.9467 
   C  26    3.7443     1.7320     6.9280     1.0000     7.3311     7.8390 
   C  27    4.9754     4.8764    11.1319     6.8595     9.2188    10.1965 
   C  28    6.9695     6.7800    13.1287     8.7275    11.1062    12.1036 
   C  29    5.4701     5.6901    11.6126     7.6887     9.4224    10.4310 
   C  30    5.6122     5.1260    11.7135     7.0392    10.0185    10.9725 
   C  31    6.4677     6.5933    12.6125     8.5834    10.3905    11.4048 
   C  32    6.5884     6.1131    12.7055     8.0068    10.9340    11.9021 
   C  33    7.9676     7.7500    14.1275     9.6813    12.0635    13.0675 
   H  34    1.9974     3.7346     4.3433     4.0119     2.7811     3.5422 
   H  35    3.5478     3.8947     3.1408     2.8707     4.0793     4.2811 
   H  36    5.1043     5.4732     1.8397     4.1733     4.2811     4.0793 
   H  37    3.1891     5.1040     4.0532     5.3255     1.4558     2.3594 
   H  38    6.1385     7.5005     1.7865     6.8632     2.3594     1.4558 
   H  39    0.6200     1.8029     6.6488     3.3229     5.2639     6.1098 
   H  40    0.6200     2.6776     6.5749     4.0679     4.7225     5.6414 
   H  41    0.6200     2.7700     5.6982     3.7314     4.0262     4.8897 
   H  42    2.1272     0.6201     7.4137     2.6200     6.6323     7.3902 
   H  43    3.9873     2.6200     5.7022     0.6201     6.6576     7.0075 
   H  44    6.2142     7.2425     0.6200     6.3117     3.2466     2.5246 
   H  45    6.7802     7.5873     0.6200     6.4469     4.1197     3.3932 
   H  46    6.1692     6.8118     0.6200     5.5951     4.1415     3.6035 
   H  47    4.7737     6.7647     4.2751     6.9370     0.6200     1.4559 
   H  48    6.0527     7.8080     3.4079     7.5866     1.4559     0.6200 
   H  49    3.6504     1.4158     8.0307     2.2901     7.8838     8.5312 
   H  50    4.3603     2.2901     7.2985     1.4158     7.8944     8.3682 
   H  51    5.2313     5.6968    11.3242     7.6936     8.9926    10.0123 
   H  52    5.4697     4.7507    11.4914     6.6103     9.9821    10.9096 
   H  53    6.8307     7.1012    12.9413     9.0982    10.5802    11.6057 
   H  54    7.0150     6.3673    13.0878     8.2025    11.4330    12.3882 
   H  55    8.0269     7.6330    14.1708     9.5231    12.2499    13.2398 
   H  56    8.5867     8.3550    14.7468    10.2771    12.6604    13.6678 
   H  57    7.9563     7.9140    14.1112     9.8761    11.9065    12.9227 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    5.3199     6.3197     0.0000 
   C  28    7.1057     8.0989     2.0000     0.0000 
   C  29    6.2155     7.2112     1.0001     1.7321     0.0000 
   C  30    5.3913     6.3799     1.0000     1.7320     1.7321     0.0000 
   C  31    7.0517     8.0516     1.7321     1.0001     1.0000     2.0000 
   C  32    6.3373     7.3164     1.7320     1.0000     2.0000     1.0000 
   C  33    8.0365     9.0232     3.0000     1.0000     2.6458     2.6457 
   H  34    4.5720     4.6880     6.9090     8.8848     7.3095     7.5923 
   H  35    4.2714     3.8446     8.3326    10.3265     8.9435     8.8023 
   H  36    5.7473     5.1732     9.9474    11.9430    10.5416    10.4221 
   H  37    5.9530     6.0492     7.8432     9.7643     8.1092     8.6131 
   H  38    8.1022     7.8146    11.0372    12.9955    11.3742    11.7387 
   H  39    2.8026     3.4279     4.4933     6.4932     5.0608     5.0748 
   H  40    3.6776     4.2678     4.6320     6.6044     5.0407     5.3463 
   H  41    3.7327     4.1302     5.4853     7.4667     5.9160     6.1651 
   H  42    1.4158     2.2901     4.2647     6.1829     5.0707     4.5480 
   H  43    2.2901     1.4158     7.4762     9.3359     8.3084     7.6413 
   H  44    7.7185     7.2985    11.1868    13.1754    11.6192    11.8113 
   H  45    7.9654     7.4462    11.7508    13.7479    12.2325    12.3284 
   H  46    7.1444     6.5950    11.1113    13.1112    11.6391    11.6479 
   H  47    7.6188     7.6959     9.1431    10.9868     9.2817     9.9798 
   H  48    8.5587     8.4585    10.6747    12.5588    10.8706    11.4724 
   H  49    0.6201     1.4158     5.0512     6.7495     5.9871     5.0205 
   H  50    1.4158     0.6200     6.6609     8.3678     7.5831     6.6376 
   H  51    6.3073     7.2905     1.4158     2.2901     0.6200     2.2901 
   H  52    4.9281     5.9033     1.4157     2.2900     2.2901     0.6200 
   H  53    7.5997     8.5983     2.2901     1.4158     1.4158     2.6200 
   H  54    6.5007     7.4584     2.2900     1.4157     2.6200     1.4158 
   H  55    7.8451     8.8181     3.0634     1.1766     2.9083     2.5121 
   H  56    8.6214     9.6039     3.6200     1.6200     3.2380     3.2380 
   H  57    8.2700     9.2653     3.0634     1.1766     2.5121     2.9083 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    1.7321     1.7320     0.0000 
   H  34    8.3085     8.5583     9.8763     0.0000 
   H  35    9.9292     9.8021    11.3242     2.4522     0.0000 
   H  36   11.5312    11.4220    12.9413     3.6739     1.6200     0.0000 
   H  37    9.0924     9.5445    10.7357     1.3813     3.2669     4.0042 
   H  38   12.3654    12.7015    13.9790     4.1470     4.0042     3.2669 
   H  39    6.0497     6.0613     7.4932     2.5902     3.8839     5.4815 
   H  40    6.0407     6.2980     7.5960     2.2804     4.1025     5.6249 
   H  41    6.9160     7.1303     8.4607     1.4281     3.2953     4.7782 
   H  42    5.9777     5.5412     7.1589     3.8609     4.3522     5.9556 
   H  43    9.2012     8.6036    10.2855     4.2878     2.7781     3.8927 
   H  44   12.6185    12.7957    14.1708     4.3108     3.4625     2.3470 
   H  45   13.2324    13.3211    14.7468     4.9591     3.7058     2.2901 
   H  46   12.6369    12.6450    14.1112     4.4626     2.9171     1.4245 
   H  47   10.2327    10.8698    11.9275     3.0469     4.6049     4.8891 
   H  48   11.8346    12.3896    13.5134     4.1206     4.8891     4.6049 
   H  49    6.7724     5.9351     7.6535     5.1161     4.8913     6.3601 
   H  50    8.3863     7.5422     9.2653     5.2834     4.2793     5.5040 
   H  51    1.4158     2.6200     3.1408     6.9936     8.7533    10.3323 
   H  52    2.6200     1.4158     3.1407     7.4657     8.5182    10.1339 
   H  53    0.6200     2.2901     1.8397     8.6131    10.3323    11.9223 
   H  54    2.2901     0.6200     1.8396     9.0007    10.1339    11.7508 
   H  55    2.1115     1.5200     0.6200     9.9717    11.3016    12.9215 
   H  56    2.2901     2.2901     0.6200    10.4919    11.9430    13.5604 
   H  57    1.5201     2.1114     0.6200     9.8192    11.3807    12.9907 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.3093     0.0000 
   H  39    3.8081     6.7132     0.0000 
   H  40    3.2866     6.4073     0.8768     0.0000 
   H  41    2.5706     5.5736     1.2400     0.8768     0.0000 
   H  42    5.1923     7.7924     1.5683     2.4263     2.7129     0.0000 
   H  43    5.5408     6.7742     3.8835     4.5913     4.1816     3.2401 
   H  44    3.8261     1.1843     6.7367     6.5818     5.7114     7.6151 
   H  45    4.6200     2.0010     7.2661     7.1945     6.3179     8.0096 
   H  46    4.3573     2.3978     6.6180     6.6262     5.7523     7.2599 
   H  47    1.6658     2.8788     5.3924     4.7711     4.1555     6.8304 
   H  48    2.8788     1.6658     6.6680     6.1636     5.4386     7.9779 
   H  49    6.4937     8.7137     3.1493     4.0227     4.1835     1.6200 
   H  50    6.6361     8.2773     4.0286     4.8763     4.7502     2.8059 
   H  51    7.7155    11.0041     4.8772     4.7555     5.6314     5.0783 
   H  52    8.5544    11.6077     4.9006     5.2684     6.0488     4.2005 
   H  53    9.3235    12.6179     6.4486     6.3691     7.2457     6.4824 
   H  54   10.0288    13.1476     6.4663     6.7607     7.5747     5.8204 
   H  55   10.8929    14.1002     7.5222     7.6954     8.5467     7.0593 
   H  56   11.3404    14.5900     8.1132     8.2118     9.0777     7.7670 
   H  57   10.6124    13.8846     7.5155     7.5463     8.4197     7.3098 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    6.1279     0.0000 
   H  45    6.1827     0.8768     0.0000 
   H  46    5.3150     1.2400     0.8768     0.0000 
   H  47    7.1048     3.8328     4.7089     4.7572     0.0000 
   H  48    7.6239     2.8333     3.6668     3.9960     1.6657     0.0000 
   H  49    2.8060     8.3383     8.5838     7.7605     8.1582     9.1406 
   H  50    1.6200     7.7012     7.7922     6.9280     8.2746     8.9882 
   H  51    8.3130    11.3016    11.9430    11.3807     8.8235    10.4327 
   H  52    7.2021    11.6197    12.1016    11.3953     9.9818    11.4290 
   H  53    9.7175    12.9215    13.5604    12.9907    10.3883    12.0125 
   H  54    8.7861    13.2007    13.7003    13.0036    11.3885    12.8872 
   H  55   10.1176    14.2411    14.7883    14.1275    12.1434    13.7044 
   H  56   10.8787    14.7883    15.3661    14.7312    12.5154    14.1084 
   H  57   10.4873    14.1275    14.7312    14.1222    11.7404    13.3486 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.6200     0.0000 
   H  51    6.1369     7.7019     0.0000 
   H  52    4.5194     6.1269     2.8059     0.0000 
   H  53    7.3413     8.9498     1.6200     3.2400     0.0000 
   H  54    6.0546     7.6366     3.2400     1.6200     2.8059     0.0000 
   H  55    7.4264     9.0232     3.4625     2.9170     2.3470     1.4244 
   H  56    8.2251     9.8317     3.7058     3.7058     2.2901     2.2900 
   H  57    7.9227     9.5417     2.9171     3.4624     1.4245     2.3470 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56    0.8768     0.0000 
   H  57    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0695768462
   S   2   -0.0512021093
   O   3   -0.7201638313
   O   4   -0.1802740535
   O   5   -0.1802740535
   N   6   -0.3375326462
   N   7   -0.1997958344
   C   8    0.0535931124
   C   9   -0.0035690510
   C  10    0.2152289596
   C  11    0.0814916818
   C  12    0.0562818953
   C  13   -0.0231778236
   C  14    0.0375766647
   C  15    0.0099294552
   C  16    0.1720826298
   C  17   -0.0477359968
   C  18    0.0103342467
   C  19    0.0128881015
   C  20   -0.0370754619
   C  21    0.1409665957
   C  22   -0.0459509966
   C  23   -0.0607713809
   C  24   -0.0555063967
   C  25   -0.0597466051
   C  26   -0.0605811250
   C  27    0.0766334223
   C  28   -0.0503363419
   C  29   -0.0375955935
   C  30   -0.0375955935
   C  31   -0.0570708185
   C  32   -0.0570708185
   C  33   -0.0397073656
   H  34    0.0649616177
   H  35    0.0682747904
   H  36    0.1376260249
   H  37    0.0625715560
   H  38    0.0683403285
   H  39    0.0455949093
   H  40    0.0455949093
   H  41    0.0455949093
   H  42    0.0638432590
   H  43    0.0629276188
   H  44    0.0993183895
   H  45    0.0993183895
   H  46    0.0993183895
   H  47    0.0617812504
   H  48    0.0619651948
   H  49    0.0618224143
   H  50    0.0617928707
   H  51    0.0636235269
   H  52    0.0636235269
   H  53    0.0620751141
   H  54    0.0620751141
   H  55    0.0277532916
   H  56    0.0277532916
   H  57    0.0277532916


BOND ANGLES
  11    1   14  Car   S2  Car    108.092
   3    2    4   O-  Sac   O2     90.000
   3    2    5   O-  Sac   O2     90.000
   3    2   27   O-  Sac  Car    179.974
   4    2    5   O2  Sac   O2    179.974
   4    2   27   O2  Sac  Car     90.000
   5    2   27   O2  Sac  Car     90.000
  11    6   12  Car  Nar  Car    108.102
  11    6   19  Car  Nar   C3    125.946
  12    6   19  Car  Nar   C3    125.952
  10    7   16  Car  Nar  Car    119.999
  10    7   21  Car  Nar   C3    120.001
  16    7   21  Car  Nar   C3    120.001
   9    8   10  Car  Car  Car    120.001
   9    8   17  Car  Car  Car    119.120
  10    8   17  Car  Car  Car    120.879
   8    9   13  Car  Car   C2    120.001
   8    9   15  Car  Car  Car    119.999
  13    9   15   C2  Car  Car    120.001
   7   10    8  Nar  Car  Car    120.001
   7   10   18  Nar  Car  Car    119.116
   8   10   18  Car  Car  Car    120.884
   1   11    6   S2  Car  Nar    108.101
   1   11   13   S2  Car   C2    125.945
   6   11   13  Nar  Car   C2    125.954
   6   12   14  Nar  Car  Car    107.852
   6   12   20  Nar  Car  Car    132.149
  14   12   20  Car  Car  Car    119.999
   9   13   11  Car   C2  Car    120.001
   9   13   34  Car   C2   HC    120.002
  11   13   34  Car   C2   HC    119.998
   1   14   12   S2  Car  Car    107.853
   1   14   22   S2  Car  Car    132.146
  12   14   22  Car  Car  Car    120.001
   9   15   16  Car  Car  Car    120.001
   9   15   35  Car  Car   HC    120.002
  16   15   35  Car  Car   HC    119.997
   7   16   15  Nar  Car  Car    120.001
   7   16   36  Nar  Car   HC    120.002
  15   16   36  Car  Car   HC    119.997
   8   17   23  Car  Car  Car    119.563
   8   17   37  Car  Car   HC    120.214
  23   17   37  Car  Car   HC    120.223
  10   18   24  Car  Car  Car    119.558
  10   18   38  Car  Car   HC    120.218
  24   18   38  Car  Car   HC    120.223
   6   19   39  Nar   C3   HC     90.005
   6   19   40  Nar   C3   HC    179.974
   6   19   41  Nar   C3   HC     90.008
  39   19   40   HC   C3   HC     89.993
  39   19   41   HC   C3   HC    179.974
  40   19   41   HC   C3   HC     89.994
  12   20   25  Car  Car  Car    120.001
  12   20   42  Car  Car   HC    120.002
  25   20   42  Car  Car   HC    119.997
   7   21   44  Nar   C3   HC     90.000
   7   21   45  Nar   C3   HC    179.974
   7   21   46  Nar   C3   HC     90.000
  44   21   45   HC   C3   HC     90.000
  44   21   46   HC   C3   HC    179.974
  45   21   46   HC   C3   HC     90.000
  14   22   26  Car  Car  Car    120.001
  14   22   43  Car  Car   HC    119.997
  26   22   43  Car  Car   HC    120.002
  17   23   24  Car  Car  Car    119.558
  17   23   47  Car  Car   HC    120.230
  24   23   47  Car  Car   HC    120.213
  18   24   23  Car  Car  Car    119.558
  18   24   48  Car  Car   HC    120.230
  23   24   48  Car  Car   HC    120.213
  20   25   26  Car  Car  Car    120.001
  20   25   49  Car  Car   HC    119.997
  26   25   49  Car  Car   HC    120.002
  22   26   25  Car  Car  Car    119.999
  22   26   50  Car  Car   HC    120.001
  25   26   50  Car  Car   HC    120.001
   2   27   29  Sac  Car  Car    119.998
   2   27   30  Sac  Car  Car    120.001
  29   27   30  Car  Car  Car    120.001
  31   28   32  Car  Car  Car    120.001
  31   28   33  Car  Car   C3    119.998
  32   28   33  Car  Car   C3    120.001
  27   29   31  Car  Car  Car    119.998
  27   29   51  Car  Car   HC    120.000
  31   29   51  Car  Car   HC    120.002
  27   30   32  Car  Car  Car    120.001
  27   30   52  Car  Car   HC    119.998
  32   30   52  Car  Car   HC    120.002
  28   31   29  Car  Car  Car    119.998
  28   31   53  Car  Car   HC    120.000
  29   31   53  Car  Car   HC    120.002
  28   32   30  Car  Car  Car    120.001
  28   32   54  Car  Car   HC    119.998
  30   32   54  Car  Car   HC    120.002
  28   33   55  Car   C3   HC     90.000
  28   33   56  Car   C3   HC    179.974
  28   33   57  Car   C3   HC     90.000
  55   33   56   HC   C3   HC     90.000
  55   33   57   HC   C3   HC    179.974
  56   33   57   HC   C3   HC     90.000


TORSION ANGLES
  14    1   11    6      0.026
  14    1   11   13    179.974
  11    1   14   12      0.026
  11    1   14   22    179.974
   3    2   27   29    180.000
   3    2   27   30    180.000
   4    2   27   29      0.026
   4    2   27   30    179.974
   5    2   27   29    179.974
   5    2   27   30      0.026
  12    6   11    1      0.026
  12    6   11   13    179.974
  19    6   11    1    179.974
  19    6   11   13      0.026
  11    6   12   14      0.026
  11    6   12   20    179.974
  19    6   12   14    179.974
  19    6   12   20      0.026
  11    6   19   39    179.974
  11    6   19   40    179.974
  11    6   19   41      0.026
  12    6   19   39      0.026
  12    6   19   40      0.026
  12    6   19   41    179.974
  16    7   10    8      0.026
  16    7   10   18    179.974
  21    7   10    8    179.974
  21    7   10   18      0.026
  10    7   16   15      0.026
  10    7   16   36    179.974
  21    7   16   15    179.974
  21    7   16   36      0.026
  10    7   21   44      0.026
  10    7   21   45    180.000
  10    7   21   46    179.974
  16    7   21   44    179.974
  16    7   21   45    180.000
  16    7   21   46      0.026
  10    8    9   13    179.974
  10    8    9   15      0.026
  17    8    9   13      0.026
  17    8    9   15    179.974
   9    8   10    7      0.026
   9    8   10   18    179.974
  17    8   10    7    179.974
  17    8   10   18      0.026
   9    8   17   23    179.974
   9    8   17   37      0.026
  10    8   17   23      0.026
  10    8   17   37    179.974
   8    9   13   11    179.974
   8    9   13   34      0.026
  15    9   13   11      0.026
  15    9   13   34    179.974
   8    9   15   16      0.026
   8    9   15   35    179.974
  13    9   15   16    179.974
  13    9   15   35      0.026
   7   10   18   24    179.974
   7   10   18   38      0.026
   8   10   18   24      0.026
   8   10   18   38    179.974
   1   11   13    9      0.026
   1   11   13   34    179.974
   6   11   13    9    179.974
   6   11   13   34      0.026
   6   12   14    1      0.026
   6   12   14   22    179.974
  20   12   14    1    179.974
  20   12   14   22      0.026
   6   12   20   25    179.974
   6   12   20   42      0.026
  14   12   20   25      0.026
  14   12   20   42    179.974
   1   14   22   26    179.974
   1   14   22   43      0.026
  12   14   22   26      0.026
  12   14   22   43    179.974
   9   15   16    7      0.026
   9   15   16   36    179.974
  35   15   16    7    179.974
  35   15   16   36      0.026
   8   17   23   24      0.026
   8   17   23   47    179.974
  37   17   23   24    179.974
  37   17   23   47      0.026
  10   18   24   23      0.026
  10   18   24   48    179.974
  38   18   24   23    179.974
  38   18   24   48      0.026
  12   20   25   26      0.026
  12   20   25   49    179.974
  42   20   25   26    179.974
  42   20   25   49      0.026
  14   22   26   25      0.026
  14   22   26   50    179.974
  43   22   26   25    179.974
  43   22   26   50      0.026
  17   23   24   18      0.026
  17   23   24   48    179.974
  47   23   24   18    179.974
  47   23   24   48      0.026
  20   25   26   22      0.026
  20   25   26   50    179.974
  49   25   26   22    179.974
  49   25   26   50      0.026
   2   27   29   31    179.974
   2   27   29   51      0.026
  30   27   29   31      0.026
  30   27   29   51    179.974
   2   27   30   32    179.974
   2   27   30   52      0.026
  29   27   30   32      0.026
  29   27   30   52    179.974
  32   28   31   29      0.026
  32   28   31   53    179.974
  33   28   31   29    179.974
  33   28   31   53      0.026
  31   28   32   30      0.026
  31   28   32   54    179.974
  33   28   32   30    179.974
  33   28   32   54      0.026
  31   28   33   55    179.974
  31   28   33   56    180.000
  31   28   33   57      0.026
  32   28   33   55      0.026
  32   28   33   56    180.000
  32   28   33   57    179.974
  27   29   31   28      0.026
  27   29   31   53    179.974
  51   29   31   28    179.974
  51   29   31   53      0.026
  27   30   32   28      0.026
  27   30   32   54    179.974
  52   30   32   28    179.974
  52   30   32   54      0.026