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Atazanavir sulfate
Atazanavir sulfate ID: B187365
CAS:229975-97-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:S(=O)(=O)(O)O.C(=O)([C@H](NC(=O)OC)C(C)(C)C)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)O)Cc1ccc(c2ncccc2)cc1	
FORMULA: C38H54N6O11S
MASS: 802.9340
EXACT MASS: 802.3571276
INTERATOMIC DISTANCES

              S   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   C   2    9.3186     0.0000 
   C   3   10.3542     3.6021     0.0000 
   N   4    9.6760     3.7803     0.8192     0.0000 
   C   5   10.1236     0.8228     3.7795     4.1167     0.0000 
   C   6   11.0955     4.2947     0.8254     1.4251     4.3668     0.0000 
   N   7    9.1038     0.8250     2.8673     2.9761     1.4271     3.6076 
   N   8    8.3249     1.4321     2.9821     2.8601     2.1821     3.7891 
   C   9   11.2308     2.1755     4.9375     5.3912     1.4235     5.3992 
   C  10   12.5212     5.1723     2.1859     2.8544     5.0344     1.4294 
   N  11   10.4156     1.4271     4.5912     4.9417     0.8250     5.1516 
   N  12   11.7820     4.3788     1.4293     2.1772     4.2947     0.8228 
   C  13    8.9230     3.3000     1.4333     0.8305     3.7745     2.1875 
   C  14    8.2181     2.1848     2.4812     2.1856     2.8550     3.3066 
   C  15    8.9076     2.4750     1.6579     1.4321     2.9691     2.4833 
   O  16    0.8250     9.1119    10.4336     9.7949     9.9001    11.2004 
   O  17    0.8250     9.5919    10.3402     9.6264    10.4079    11.0515 
   C  18   10.6864     1.4251     3.2958     3.7680     0.8218     3.7803 
   C  19   11.1922     5.0235     1.4275     1.6457     5.1516     0.8250 
   O  20    8.7797     0.8254     4.2947     4.3682     1.4293     5.0275 
   O  21   10.3527     2.8694     0.8251     1.4271     2.9761     1.4254 
   N  22    3.9682     5.4071     6.5455     5.9472     6.2245     7.3295 
   C  23    5.3779     4.1273     5.1529     4.5940     4.9501     5.9495 
   C  24    4.6318     4.9485     5.7736     5.1519     5.7713     6.5463 
   C  25    8.2515     3.7818     2.1835     1.4333     4.3605     2.8583 
   O  26   11.7409     2.4683     4.5786     5.1305     1.6455     4.9375 
   O  27   12.6114     5.7951     2.4825     2.9764     5.7314     1.6571 
   O  28    0.8250     8.5329     9.5306     8.8557     9.3424    10.2742 
   O  29    0.8288    10.1470    11.1437    10.4538    10.9515    11.8761 
   C  30    7.7117     1.6574     3.7895     3.6000     2.4802     4.6033 
   C  31    5.5409     3.7818     5.4135     4.9527     4.5935     6.2323 
   C  32    6.0592     3.7809     4.3636     3.7792     4.5903     5.1498 
   O  33   13.2148     5.4385     2.8627     3.5938     5.1781     2.1832 
   O  34   11.5828     2.8505     5.7626     6.2106     2.1772     6.2173 
   C  35    6.9233     2.4807     4.1314     3.7841     3.3035     4.9568 
   O  36    9.6475     2.1821     1.4352     1.6500     2.4667     2.1896 
   C  37    8.3907     4.5944     2.4729     1.6538     5.1465     2.9715 
   C  38    6.7991     2.9734     3.7833     3.3025     3.7760     4.5961 
   C  39    6.3401     2.9790     4.9547     4.5955     3.7844     5.7801 
   C  40   11.4920     2.1854     3.7704     4.3487     1.4334     4.1167 
   C  41   10.5077     1.6529     2.4708     2.9620     1.4295     2.9741 
   C  42   11.4119     2.2372     3.1774     3.7937     1.6375     3.4928 
   C  43   11.9635     5.7237     2.1815     2.4696     5.7783     1.4290 
   C  44   10.5647     5.1556     1.6500     1.4290     5.4075     1.4306 
   C  45   11.5653     5.8434     2.2415     2.3158     5.9815     1.6388 
   C  46    3.2098     6.2239     7.1865     6.5439     7.0427     7.9496 
   C  47    4.6648     5.4045     5.7083     5.0131     6.2201     6.4351 
   C  48   13.2058     4.9731     2.9751     3.7750     4.6139     2.4720 
   C  49   12.4065     3.5901     6.2152     6.7339     2.8541     6.5876 
   C  50    9.1790     4.9500     2.1793     1.4321     5.4031     2.4708 
   C  51    7.8003     5.1545     3.2999     2.4807     5.7713     3.7791 
   C  52    3.2512     6.5951     7.1375     6.4385     7.4179     7.8617 
   C  53    4.0393     6.2217     6.4332     5.7083     7.0388     7.1333 
   C  54    9.4134     5.7750     2.8529     2.1848     6.2216     2.9677 
   C  55    8.0780     5.9593     3.7841     2.9851     6.5518     4.1252 
   C  56    8.8983     6.2376     3.5975     2.8673     6.7547     3.7782 

              N   7      N   8      C   9      C  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.8233     0.0000 
   C   9    2.8505     3.5909     0.0000 
   C  10    4.6165     4.9673     5.7798     0.0000 
   N  11    2.1812     2.8592     0.8208     5.7294     0.0000 
   N  12    3.7978     4.1377     5.1476     0.8296     5.0235     0.0000 
   C  13    2.4750     2.1821     5.1380     3.6027     4.5882     2.8626 
   C  14    1.4280     0.8250     4.2784     4.6061     3.5952     3.7900 
   C  15    1.6500     1.4280     4.3528     3.7941     3.7761     2.9848 
   O  16    8.9684     8.2181    10.9378    12.6156    10.1315    11.8527 
   O  17    9.3106     8.5107    11.5754    12.4808    10.7556    11.7689 
   C  18    1.6476     2.4708     1.6418     4.3040     1.4254     3.6038 
   C  19    4.2947     4.3698     6.2173     1.6472     5.9473     1.4271 
   O  20    1.4275     1.6542     2.4720     5.9698     1.6512     5.1663 
   O  21    2.2001     2.4920     4.1125     2.4754     3.7803     1.6457 
   N  22    5.1418     4.3572     7.4225     8.7313     6.6018     7.9550 
   C  23    3.7753     2.9710     6.2286     7.3374     5.4153     6.5512 
   C  24    4.5848     3.7739     7.0451     7.9570     6.2302     7.1921 
   C  25    2.9741     2.4750     5.7628     4.2876     5.1489     3.5964 
   O  26    2.9681     3.7741     0.8218     5.1567     1.4251     4.5877 
   O  27    5.1751     5.4275     6.5527     0.8250     6.4569     1.4367 
   O  28    8.2986     7.5145    10.4751    11.6992     9.6573    10.9581 
   O  29    9.9315     9.1510    12.0528    13.3038    11.2385    12.5725 
   C  30    1.4292     0.8269     3.7832     5.7942     2.9826     4.9646 
   C  31    3.5900     2.8542     5.7759     7.5708     4.9552     6.7596 
   C  32    3.2932     2.4699     5.9443     6.5495     5.1537     5.7748 
   O  33    4.9808     5.4340     5.7314     0.8243     5.7985     1.4335 
   O  34    3.5888     4.2826     0.8250     6.5514     1.4235     5.9433 
   C  35    2.1811     1.4292     4.5955     6.2428     3.7882     5.4205 
   O  36    1.4321     1.6538     3.7630     3.3136     3.2917     2.4840 
   C  37    3.7803     3.3000     6.5349     4.3600     5.9452     3.7764 
   C  38    2.4678     1.6445     5.1447     5.9565     4.3645     5.1569 
   C  39    2.8542     2.1811     4.9547     7.0616     4.1340     6.2378 
   C  40    2.4776     3.3009     1.4259     4.3733     1.6529     3.7787 
   C  41    1.4334     2.1828     2.4668     3.6118     2.1820     2.8652 
   C  42    2.3104     3.1123     2.0205     3.7600     2.0950     3.1510 
   C  43    5.0285     5.1574     6.7460     1.4256     6.5500     1.6501 
   C  44    4.3707     4.2890     6.5876     2.4720     6.2256     2.1817 
   C  45    5.1027     5.1325     7.0381     2.0134     6.7769     2.0909 
   C  46    5.9369     5.1418     8.2458     9.3664     7.4251     8.6088 
   C  47    4.9377     4.1144     7.5519     7.8629     6.7497     7.1375 
   C  48    4.6193     5.1721     5.0275     1.4306     5.1693     1.6492 
   C  49    4.2812     5.0147     1.4306     6.7550     2.1786     6.2214 
   C  50    4.1250     3.7803     6.7371     3.7724     6.2226     3.2937 
   C  51    4.3656     3.7810     7.1816     5.1470     6.5467     4.5905 
   C  52    6.2163     5.3994     8.6855     9.2901     7.8687     8.5667 
   C  53    5.7610     4.9377     8.3624     8.5626     7.5569     7.8596 
   C  54    4.9500     4.5931     7.5448     4.1108     7.0425     3.7705 
   C  55    5.1602     4.6020     7.9520     5.4031     7.3384     4.9480 
   C  56    5.4179     4.9583     8.1183     4.9381     7.5645     4.5876 

              C  13      C  14      C  15      O  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4280     0.0000 
   C  15    0.8250     0.8233     0.0000 
   O  16    9.0142     8.1934     8.9230     0.0000 
   O  17    8.9076     8.3249     8.9684     1.6500     0.0000 
   C  18    3.5864     2.9677     2.8493    10.5077    10.9247     0.0000 
   C  19    2.4762     3.7829     2.9790    11.3562    11.0873     4.5918 
   O  20    3.7828     2.4792     2.9762     8.5198     9.1072     2.1802 
   O  21    1.6605     2.1989     1.4458    10.3667    10.4044     2.4708 
   N  22    5.1438     4.2792     5.0091     3.9159     4.1857     6.7428 
   C  23    3.7753     2.8542     3.5905     5.3401     5.5398     5.4039 
   C  24    4.3588     3.5900     4.2792     4.6606     4.7483     6.2190 
   C  25    0.8233     1.6500     1.4280     8.3907     8.1934     4.2772 
   O  26    5.0021     4.3551     4.2727    11.4909    12.0424     1.4235 
   O  27    3.7902     4.9637     4.1404    12.7586    12.5170     5.0346 
   O  28    8.0999     7.3961     8.0829     1.1667     1.1667     9.8905 
   O  29    9.7110     9.0342     9.7152     1.3134     1.0050    11.5152 
   C  30    2.8580     1.4301     2.1829     7.5513     7.9548     2.9756 
   C  31    4.1222     2.9722     3.7767     5.3785     5.8169     5.1469 
   C  32    2.9670     2.1769     2.8500     6.0818     6.1482     4.9407 
   O  33    4.2960     5.1701     4.3832    13.2794    13.2015     4.3937 
   O  34    5.9361     5.0113     5.1404    11.2385    11.9742     2.4668 
   C  35    2.9733     1.6502     2.4735     6.7945     7.1456     3.7791 
   O  36    1.4321     1.4333     0.8305     9.6264     9.7386     2.1703 
   C  37    1.4280     2.4750     2.1821     8.6071     8.2515     5.0080 
   C  38    2.4720     1.4250     2.1777     6.7687     6.9283     4.1153 
   C  39    3.7778     2.4735     3.2968     6.1440     6.6336     4.3638 
   C  40    4.2763     3.7768     3.5883    11.2965    11.7424     0.8301 
   C  41    2.8493     2.4708     2.1762    10.3915    10.6864     0.8250 
   C  42    3.7937     3.4675     3.1643    11.2609    11.6197     0.8299 
   C  43    3.3000     4.5956     3.7852    12.1457    11.8361     5.1556 
   C  44    2.1837     3.5968     2.8610    10.7696    10.4212     4.9458 
   C  45    3.1248     4.4986     3.7185    11.7803    11.4061     5.4171 
   C  46    5.7642     5.0084     5.7042     3.2512     3.3757     7.5490 
   C  47    4.2750     3.7699     4.3531     4.8363     4.6359     6.5852 
   C  48    4.3715     5.0327     4.3002    13.2186    13.2446     3.8037 
   C  49    6.5351     5.7091     5.7636    12.0578    12.7990     2.9691 
   C  50    1.6500     2.9741     2.4750     9.4134     9.0142     5.1413 
   C  51    2.1829     2.9751     2.8580     8.0749     7.6057     5.7073 
   C  52    5.7042     5.1418     5.7630     3.4928     3.2098     7.8565 
   C  53    5.0042     4.5809     5.1377     4.3157     3.9201     7.4085 
   C  54    2.4750     3.7803     3.3000     9.7125     9.1790     5.9381 
   C  55    2.8652     3.7892     3.6038     8.4255     7.8027     6.4417 
   C  56    2.9822     4.1333     3.7884     9.2517     8.6097     6.5450 

              C  19      O  20      O  21      N  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   O  20    5.7222     0.0000 
   O  21    2.1794     3.6101     0.0000 
   N  22    7.5521     4.9506     6.4515     0.0000 
   C  23    6.2230     3.7869     5.0301     1.4250     0.0000 
   C  24    6.7452     4.5955     5.7250     0.8233     0.8212     0.0000 
   C  25    2.9705     4.1292     2.4838     4.5878     3.2968     3.7767 
   O  26    5.7625     2.9711     3.7639     7.8626     6.5955     7.4167 
   O  27    1.4335     6.5689     2.9788     8.9235     7.5654     8.1260 
   O  28   10.3792     8.0146     9.5280     3.1578     4.5603     3.8082 
   O  29   11.9510     9.6047    11.1592     4.7938     6.1996     5.4450 
   C  30    5.1572     1.4379     3.3190     3.7699     2.4699     3.2911 
   C  31    6.5984     3.3040     5.1660     1.6466     0.8292     1.4280 
   C  32    5.4019     3.6009     4.2958     2.1819     0.8269     1.4292 
   O  33    2.4715     6.2575     2.9777     9.3763     7.9665     8.6195 
   O  34    7.0371     2.9712     4.9375     7.8718     6.7566     7.5614 
   C  35    5.4115     2.1915     3.7977     2.9658     1.6466     2.4678 
   O  36    2.8626     2.8596     0.8383     5.7125     4.2875     5.0166 
   C  37    2.8500     4.9542     2.9796     4.9455     3.7778     4.1222 
   C  38    4.9482     2.8601     3.6084     2.8542     1.4292     2.1811 
   C  39    6.2284     2.4828     4.6087     2.4678     1.4280     2.1770 
   C  40    4.9417     2.8626     2.9620     7.5581     6.2289     7.0452 
   C  41    3.7787     2.4783     1.6458     6.5400     5.1479     5.9414 
   C  42    4.3178     3.0086     2.3838     7.4519     6.0816     6.8862 
   C  43    0.8239     6.4519     2.8544     8.3612     7.0412     7.5509 
   C  44    0.8248     5.7798     2.4751     7.0378     5.7672     6.2191 
   C  45    0.8299     6.5295     3.0084     8.0534     6.7759     7.2351 
   C  46    8.1127     5.7739     7.1500     0.8233     2.1761     1.4250 
   C  47    6.5340     5.1510     5.7782     1.4301     1.4222     0.8250 
   C  48    2.9712     5.7985     2.8543     9.3028     7.8796     8.5793 
   C  49    7.4126     3.7778     5.3953     8.6934     7.5646     8.3726 
   C  50    2.1746     5.4127     2.8592     5.7688     4.5890     4.9455 
   C  51    3.5891     5.4154     3.7882     4.5884     3.5926     3.7774 
   C  52    7.9414     6.2276     7.1960     1.4280     2.4678     1.6466 
   C  53    7.1745     5.9466     6.5489     1.6500     2.1742     1.4259 
   C  54    2.4636     6.2316     3.5952     6.2234     5.1482     5.4064 
   C  55    3.7739     6.2422     4.3767     5.1543     4.2911     4.3698 
   C  56    3.2911     6.6125     4.2943     5.9523     5.0230     5.1572 

              C  25      O  26      O  27      O  28      O  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    5.7006     0.0000 
   O  27    4.3684     5.9533     0.0000 
   O  28    7.4332    10.9671    11.7960     0.0000 
   O  29    9.0250    12.5675    13.3751     1.6394     0.0000 
   C  30    2.9751     4.1257     6.2475     6.9150     8.5404     0.0000 
   C  31    3.7806     6.2256     7.8793     4.7513     6.3697     2.1761 
   C  32    2.4699     6.2194     6.7542     5.2350     6.8698     2.1774 
   O  33    5.0217     5.0346     1.4235    12.3908    14.0060     6.2554 
   O  34    6.5376     1.4254     7.3358    10.8510    12.3964     4.3693 
   C  35    2.8580     4.9490     6.6139     6.1200     7.7512     0.8233 
   O  36    2.1856     3.5766     3.7966     8.8246    10.4617     2.4807 
   C  37    0.8250     6.4268     4.2834     7.5874     9.1329     3.7810 
   C  38    2.1833     5.3993     6.2368     5.9785     7.6176     1.4222 
   C  39    3.5951     5.4108     7.4372     5.5583     7.1683     1.4250 
   C  40    5.0086     0.8208     5.1596    10.7002    12.3208     3.7882 
   C  41    3.5875     2.1744     4.3019     9.6971    11.3338     2.8625 
   C  42    4.5588     1.4477     4.5390    10.6083    12.2400     3.7100 
   C  43    3.7742     6.2214     0.8280    11.1543    12.7136     5.9551 
   C  44    2.4704     6.2147     2.1846     9.7599    11.3070     5.0206 
   C  45    3.4801     6.5655     1.4413    10.7636    12.3014     5.9009 
   C  46    5.1438     8.6825     9.5098     2.3881     4.0271     4.5809 
   C  47    3.5868     7.8557     7.9487     3.8474     5.4410     3.7687 
   C  48    5.1541     4.2968     2.1837    12.3810    14.0106     5.9726 
   C  49    7.1811     1.6501     7.5632    11.6757    13.2195     5.1563 
   C  50    1.4280     6.5295     3.5909     8.3811     9.9107     4.3656 
   C  51    1.4301     7.1307     5.0144     7.0137     8.5162     4.1250 
   C  52    5.0091     9.0633     9.3622     2.4436     4.0160     4.9377 
   C  53    4.2750     8.6762     8.6017     3.2456     4.7793     4.5798 
   C  54    2.1821     7.3132     3.7684     8.6372    10.1105     5.1522 
   C  55    2.1913     7.8620     5.1449     7.3213     8.7507     4.9583 
   C  56    2.4833     7.9451     4.5812     8.1452     9.5638     5.4184 

              C  31      C  32      O  33      O  34      C  35      O  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.4337     0.0000 
   O  33    8.1413     7.1987     0.0000 
   O  34    6.2328     6.5466     6.4569     0.0000 
   C  35    1.4250     1.4259     6.7739     5.1564     0.0000 
   O  36    4.3669     3.5945     3.7984     4.5765     2.9790     0.0000 
   C  37    4.3663     2.9703     5.1481     7.3209     3.5962     2.8601 
   C  38    1.6502     0.8254     6.5609     5.7700     0.8208     2.8583 
   C  39    0.8212     1.6500     7.5814     5.4176     0.8233     3.7831 
   C  40    5.9512     5.7707     4.3056     2.1781     4.5983     2.8442 
   C  41    5.0156     4.5856     3.8060     3.2918     3.5973     1.4171 
   C  42    5.8856     5.5556     3.7338     2.7970     4.4888     2.3735 
   C  43    7.4222     6.2186     2.1779     7.5535     6.2300     3.6019 
   C  44    6.2250     4.9403     3.2963     7.4126     5.1513     2.9792 
   C  45    7.2148     5.9491     2.7876     7.8559     6.0961     3.6727 
   C  46    2.4699     2.8542    10.0382     8.6924     3.7699     6.4380 
   C  47    2.1807     1.6445     8.5709     8.1199     2.9644     5.1458 
   C  48    7.9700     7.1501     0.8333     5.7222     6.5667     3.6074 
   C  49    7.0529     7.3307     6.5605     0.8248     5.9535     5.1352 
   C  50    5.1512     3.7747     4.5856     7.5464     4.2860     2.9761 
   C  51    4.2875     2.8538     5.9455     7.9473     3.7803     3.6000 
   C  52    2.9703     2.9699    10.0001     9.1850     4.1144     6.5423 
   C  53    2.8538     2.4678     9.2904     8.9177     3.7687     5.9408 
   C  54    5.7748     4.3603     4.9351     8.3574     5.0175     3.7818 
   C  55    5.0271     3.6005     6.2223     8.7289     4.6013     4.2973 
   C  56    5.7248     4.2911     5.7624     8.9182     5.1602     4.3748 

              C  37      C  38      C  39      C  40      C  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    2.8596     0.0000 
   C  39    4.2860     1.4264     0.0000 
   C  40    5.7043     4.9453     5.1581     0.0000 
   C  41    4.2772     3.7737     4.2875     1.4271     0.0000 
   C  42    5.2157     4.7365     5.1218     0.6295     1.0025     0.0000 
   C  43    3.5846     5.7720     7.0482     5.4064     4.3680     4.7769 
   C  44    2.1744     4.5904     5.9464     5.4006     4.1208     4.7943 
   C  45    3.1765     5.5720     6.9026     5.7452     4.6063     5.1182 
   C  46    5.4026     3.5905     3.2911     8.3674     7.3220     8.2468 
   C  47    3.7727     2.4699     2.8502     7.4152     6.2151     7.1928 
   C  48    5.4061     6.4535     7.3505     3.6085     3.3202     3.0767 
   C  49    7.9434     6.5431     6.2362     2.4709     3.7736     3.0963 
   C  50    0.8233     3.5959     5.0162     5.7613     4.3551     5.2187 
   C  51    0.8269     2.9772     4.3642     6.4346     5.0106     5.9717 
   C  52    5.1438     3.7753     3.7719     8.6843     7.5490     8.5078 
   C  53    4.3547     3.2932     3.5867     8.2385     7.0334     8.0135 
   C  54    1.4280     4.2875     5.7139     6.5335     5.1413     5.9748 
   C  55    1.4372     3.7917     5.1590     7.1415     5.7144     6.6495 
   C  56    1.6583     4.3760     5.7821     7.1859     5.7720     6.6505 

              C  43      C  44      C  45      C  46      C  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    1.4251     0.0000 
   C  45    0.6176     1.0160     0.0000 
   C  46    8.9080     7.5467     8.5612     0.0000 
   C  47    7.3151     5.9335     6.9441     1.6502     0.0000 
   C  48    2.8562     3.7778     3.4383    10.0043     8.6107     0.0000 
   C  49    7.8620     7.8571     8.2145     9.5145     8.9178     5.7798 
   C  50    2.8459     1.4208     2.3920     6.2197     4.5839     4.9428 
   C  51    4.2751     2.8500     3.8086     4.9419     3.2916     6.2262 
   C  52    8.7125     7.3164     8.3201     0.8250     1.4292    10.0348 
   C  53    7.9344     6.5291     7.5270     1.4301     0.8233     9.3642 
   C  54    2.9572     1.6388     2.3963     6.5921     4.9419     5.3976 
   C  55    4.3515     2.9670     3.8122     5.4082     3.7797     6.5971 
   C  56    3.7633     2.4662     3.1852     6.2284     4.5936     6.2203 

              C  49      C  50      C  51      C  52      C  53      C  54
              ------------------------------------------------------------------
   C  49    0.0000 
   C  50    8.1096     0.0000 
   C  51    8.6038     1.4292     0.0000 
   C  52   10.0003     5.9392     4.5839     0.0000 
   C  53    9.7199     5.1397     3.7687     0.8269     0.0000 
   C  54    8.9071     0.8250     1.6502     6.2197     5.3987     0.0000 
   C  55    9.3670     1.6544     0.8333     4.9460     4.1191     1.4292 
   C  56    9.5074     1.4352     1.4372     5.7730     4.9460     0.8275 

              C  55      C  56
              ----------------------
   C  55    0.0000 
   C  56    0.8269     0.0000 



ATOMIC CHARGES
   S   1    0.2665570440
   C   2    0.2763552313
   C   3    0.2613655602
   N   4   -0.2027442649
   C   5    0.1773284595
   C   6    0.1759696143
   N   7   -0.1257172132
   N   8   -0.1772512385
   C   9    0.4216343956
   C  10    0.4216338279
   N  11   -0.1610378763
   N  12   -0.1610869055
   C  13    0.1313809152
   C  14    0.1288219696
   C  15    0.1896921341
   O  16   -0.1133202573
   O  17   -0.1133202573
   C  18    0.0271241122
   C  19    0.0270763170
   O  20   -0.2700883183
   O  21   -0.2714854137
   N  22   -0.2438378554
   C  23    0.0176318314
   C  24    0.0813057446
   C  25    0.0506474751
   O  26   -0.2245498741
   O  27   -0.2245498767
   O  28   -0.0199582647
   O  29   -0.0199582647
   C  30    0.1202469456
   C  31    0.0012176823
   C  32    0.0012176823
   O  33   -0.4294279739
   O  34   -0.4294279723
   C  35   -0.0044672925
   O  36   -0.2197274400
   C  37   -0.0203766072
   C  38   -0.0028149139
   C  39   -0.0028149139
   C  40    0.0022095409
   C  41    0.0022095409
   C  42    0.0022095409
   C  43    0.0022089027
   C  44    0.0022089027
   C  45    0.0022089027
   C  46    0.0988264765
   C  47    0.0191470039
   C  48    0.2573964822
   C  49    0.2573964822
   C  50   -0.0042099893
   C  51   -0.0042099893
   C  52    0.0206797353
   C  53    0.0031381936
   C  54   -0.0003218280
   C  55   -0.0003218280
   C  56   -0.0000200181


BOND ANGLES
  16    1   17   O2  Sac   O2    179.974
  16    1   28   O2  Sac   O3     90.000
  16    1   29   O2  Sac   O3    105.156
  17    1   28   O2  Sac   O3     90.000
  17    1   29   O2  Sac   O3     74.844
  28    1   29   O3  Sac   O3    164.844
   5    2    7   C3   C2  Nam    119.998
   5    2   20   C3   C2   O2    120.257
   7    2   20  Nam   C2   O2    119.744
   4    3    6  Nam   C2   C3    120.113
   4    3   21  Nam   C2   O2    120.434
   6    3   21   C3   C2   O2    119.453
   3    4   13   C2  Nam   C3    120.652
   2    5   11   C2   C3  Nam    119.998
   2    5   18   C2   C3   C3    120.109
  11    5   18  Nam   C3   C3    119.892
   3    6   12   C2   C3  Nam    120.257
   3    6   19   C2   C3   C3    119.744
  12    6   19  Nam   C3   C3    119.998
   2    7    8   C2  Nam   N3    120.645
   7    8   14  Nam   N3   C3    120.069
   7    8   30  Nam   N3   C3    120.009
  14    8   30   C3   N3   C3    119.923
  11    9   26  Nam   C2   O2    120.365
  11    9   34  Nam   C2   O3    119.743
  26    9   34   O2   C2   O3    119.892
  12   10   27  Nam   C2   O2    120.524
  12   10   33  Nam   C2   O3    120.157
  27   10   33   O2   C2   O3    119.319
   5   11    9   C3  Nam   C2    119.743
   6   12   10   C3  Nam   C2    119.762
   4   13   15  Nam   C3   C3    119.782
   4   13   25  Nam   C3   C3    120.150
  15   13   25   C3   C3   C3    120.069
   8   14   15   N3   C3   C3    120.069
  13   15   14   C3   C3   C3    120.069
  13   15   36   C3   C3   O3    119.782
  14   15   36   C3   C3   O3    120.150
   5   18   40   C3   C3   C3    120.391
   5   18   41   C3   C3   C3    120.469
   5   18   42   C3   C3   C3    164.961
  40   18   41   C3   C3   C3    119.140
  40   18   42   C3   C3   C3     44.570
  41   18   42   C3   C3   C3     74.570
   6   19   43   C3   C3   C3    120.138
   6   19   44   C3   C3   C3    120.246
   6   19   45   C3   C3   C3    163.994
  43   19   44   C3   C3   C3    119.616
  43   19   45   C3   C3   C3     43.856
  44   19   45   C3   C3   C3     75.760
  24   22   46  Car  Nar  Car    119.863
  24   23   31  Car  Car  Car    119.815
  31   23   32  Car  Car  Car    119.923
  24   23   32  Car  Car  Car    120.262
  22   24   23  Nar  Car  Car    120.116
  22   24   47  Nar  Car  Car    120.360
  23   24   47  Car  Car  Car    119.523
  13   25   37   C3   C3  Car    120.069
   8   30   35   N3   C3  Car    120.009
  23   31   39  Car  Car  Car    119.815
  23   32   38  Car  Car  Car    119.756
  10   33   48   C2   O3   C3    119.316
   9   34   49   C2   O3   C3    120.246
  30   35   38   C3  Car  Car    119.775
  30   35   39   C3  Car  Car    119.863
  38   35   39  Car  Car  Car    120.362
  25   37   50   C3  Car  Car    120.069
  25   37   51   C3  Car  Car    119.923
  50   37   51  Car  Car  Car    120.009
  32   38   35  Car  Car  Car    120.028
  31   39   35  Car  Car  Car    120.116
  22   46   52  Nar  Car  Car    120.069
  24   47   53  Car  Car  Car    119.777
  37   50   54  Car  Car  Car    120.069
  37   51   55  Car  Car  Car    119.923
  46   52   53  Car  Car  Car    119.923
  47   53   52  Car  Car  Car    120.009
  50   54   56  Car  Car  Car    120.566
  51   55   56  Car  Car  Car    119.923
  54   56   55  Car  Car  Car    119.511


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


CHIRAL ATOMS
  22   46   52   53      0.026
  22   46   52   53      0.026
  22   46   52   53      0.026
  22   46   52   53      0.026