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Hyaluronic acid
Hyaluronic acid ID: AC-11740
CAS:9004-61-9
Supplier:Hangzhou APIChem Technology Co., Limited

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SMILES:[C@H]1(C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](C(O[C@@H]([C@H]1O)CO)O)NC(=O)C)C(=O)O)O[C@H]1[C@@H](C(O[C@H]2O[C@@H](C([C@@H]([C@H]2O)O)O)C(=O)O)[C@@H]([C@H](O1)CO)O)NC(=O)C	
FORMULA: C28H44N2O23
MASS: 776.6486
EXACT MASS: 776.2334857
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8233     0.0000 
   C   3    2.9790     3.5987     0.0000 
   C   4    3.2231     2.8043     6.1914     0.0000 
   C   5    2.1892     2.8625     0.8233     5.3839     0.0000 
   C   6    5.7617     6.4027     2.8040     8.9431     3.5726     0.0000 
   C   7    3.9113     3.5740     6.8396     0.8233     6.0215     9.5477 
   C   8    4.4235     5.1167     1.5959     7.5601     2.2542     1.4372 
   C   9    1.6529     1.4388     4.5985     1.5999     3.7872     7.3433 
   C  10    1.6574     2.1892     1.4250     4.8722     0.8233     4.2235 
   O  11    1.4333     0.8346     4.3759     1.9763     3.6079     7.1741 
   O  12    4.9473     5.5755     1.9777     8.1428     2.7613     0.8333 
   C  13    1.4331     1.6583     4.1278     2.2625     3.3045     6.7874 
   C  14    4.8266     5.5760     2.2590     7.8442     2.7624     1.6616 
   C  15    0.8333     1.4372     3.3045     3.0040     2.4812     5.9772 
   C  16    6.0765     6.7750     3.2265     9.1850     3.9125     0.8269 
   C  17    5.6584     6.4032     3.0091     8.6721     3.5735     1.4375 
   O  18    0.8269     1.4292     2.1851     4.0449     1.4333     4.9851 
   O  19    3.5987     4.2875     0.8233     6.7536     1.4250     2.1953 
   O  20    2.4762     2.1896     5.4135     0.8333     4.5985     8.1428 
   O  21    2.1829     2.4735     1.6538     5.2697     1.4321     4.2528 
   C  22    4.6469     4.2309     7.6035     1.4321     6.7903    10.3342 
   C  23    3.3097     3.7885     0.8292     6.5200     1.4337     2.8324 
   C  24    3.4238     2.8306     6.3900     0.8341     5.6122     9.1835 
   O  25    4.7909     4.2511     7.7697     1.6542     6.9760    10.5469 
   C  26    2.9822     3.3061     1.4316     6.1011     1.6542     3.6234 
   C  27    4.2461     3.6255     7.2042     1.4337     6.4324    10.0016 
   C  28    1.4316     0.8292     3.5992     3.3628     2.9802     6.3635 
   C  29    6.3385     6.9258     3.3602     9.5504     4.1682     0.8305 
   N  30    2.1892     2.9790     1.4280     5.1888     0.8250     3.8245 
   N  31    3.9971     3.8271     6.7999     1.4333     5.9768     9.4186 
   C  32    2.4885     3.3118     2.1886     5.1250     1.6583     4.2263 
   C  33    4.5923     4.5221     7.2592     2.2625     6.4421     9.7800 
   O  34    6.6320     7.1481     3.7020     9.8547     4.5253     1.6050 
   O  35    2.1926     1.6625     3.7833     4.0218     3.3066     6.4283 
   O  36    2.9970     3.8017     2.9833     5.1992     2.4875     4.7360 
   O  37    5.3769     5.2526     8.0809     2.7661     7.2625    10.6066 
   O  38    2.1899     2.4875     4.5936     2.4160     3.7829     7.1126 
   O  39    4.5219     5.3148     2.4082     7.3784     2.6735     2.4885 
   O  40    1.4342     2.1884     2.9703     3.6958     2.1802     5.4641 
   O  41    6.9040     7.6042     4.0503    10.0016     4.7417     1.4337 
   O  42    6.1485     6.9258     3.6963     9.0361     4.1682     2.1933 
   O  43    4.1444     4.6102     1.4450     7.3530     2.1978     2.2690 
   O  44    2.9687     2.2608     5.8593     1.4417     5.1173     8.6634 
   O  45    5.3383     4.9820     8.2591     2.1821     7.4392    10.9493 
   O  46    1.9763     1.1697     4.4197     2.8745     3.7796     7.1884 
   O  47    7.1368     7.7397     4.1586    10.3395     4.9560     1.4379 
   C  48    3.6034     3.7869     2.1861     6.5861     2.4792     3.9187 
   C  49    4.6288     3.9190     7.5146     2.1915     6.7787    10.3181 
   O  50    4.3685     4.5955     2.4750     7.3980     2.9741     3.5331 
   O  51    5.4532     4.7428     8.3369     2.8658     7.6033    11.1399 
   C  52    4.5143     4.5938     6.9665     2.7696     6.1667     9.3656 
   C  53    3.2337     4.0512     2.0663     5.9583     1.8504     3.5623 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    8.1416     0.0000 
   C   9    2.2584     5.9617     0.0000 
   C  10    5.5687     2.9952     3.3103     0.0000 
   O  11    2.7607     5.8526     0.8292     2.9893     0.0000 
   O  12    8.7635     0.8269     6.5442     3.3929     6.3527     0.0000 
   C  13    2.7693     5.3747     0.8248     2.9821     1.4342     6.0138 
   C  14    8.3652     0.8305     6.2641     3.5642     6.2572     1.4375 
   C  15    3.5707     4.5730     1.4292     2.1919     1.6574     5.1973 
   C  16    9.7398     1.6583     7.5911     4.6434     7.5076     1.4372 
   C  17    9.1835     1.4393     7.0948     4.3623     7.0897     1.6616 
   O  18    4.7382     3.6875     2.4798     0.8305     2.1908     4.1622 
   O  19    7.3525     0.8292     5.1539     2.1769     5.0259     1.4337 
   O  20    1.4352     6.7496     0.8233     4.1336     1.4275     7.3499 
   O  21    6.0175     3.2221     3.7860     0.8250     3.3082     3.4273 
   C  22    0.8250     8.9362     3.0052     6.3001     3.3988     9.5426 
   C  23    7.2210     1.9763     4.9626     1.6523     4.6102     2.0194 
   C  24    1.4375     7.8437     1.9831     5.0063     2.0173     8.3652 
   O  25    1.4316     9.1810     3.2265     6.4078     3.4247     9.7369 
   C  26    6.8448     2.7960     4.6060     1.4316     4.1407     2.8267 
   C  27    1.6523     8.6685     2.8040     5.8110     2.8284     9.1810 
   C  28    4.1713     5.1835     2.1979     2.1900     1.4429     5.5303 
   C  29   10.1862     2.1946     7.9552     4.7372     7.7227     1.4393 
   N  30    5.7463     2.4004     3.6002     1.4280     3.6060     3.0803 
   N  31    0.8346     7.9908     2.4023     5.6274     3.0812     8.6632 
   C  32    5.5837     2.7951     3.6024     2.1913     3.7949     3.5678 
   C  33    1.6072     8.3434     3.0833     6.1755     3.8217     9.0552 
   O  34   10.5284     2.8110     8.2760     4.9867     7.9670     1.9912 
   O  35    4.8432     5.3760     2.9994     2.4833     2.2058     5.6054 
   O  36    5.5469     3.3486     3.7949     2.9893     4.1474     4.1607 
   O  37    1.9841     9.1699     3.8204     6.9785     4.5128     9.8820 
   O  38    2.6857     5.6781     1.4342     3.6026     2.1929     6.3797 
   O  39    7.8437     1.4375     5.8322     3.4963     5.9254     2.1933 
   O  40    4.1718     4.0322     2.1869     2.1821     2.4838     4.7269 
   O  41   10.5459     2.4875     8.4101     5.4698     8.3356     2.1953 
   O  42    9.4922     2.1946     7.4898     4.9813     7.5644     2.4885 
   O  43    8.0556     1.8523     5.7972     2.4870     5.4359     1.5510 
   O  44    2.1949     7.3700     1.8502     4.4453     1.5422     7.8355 
   O  45    1.4271     9.5347     3.6855     6.9957     4.1576    10.1724 
   O  46    3.6978     5.9993     2.0822     3.0040     1.2543     6.3552 
   O  47   10.9610     2.8751     8.7414     5.5505     8.5308     2.1980 
   C  48    7.3608     3.3508     5.1660     2.1861     4.6098     3.1965 
   C  49    2.4828     9.0320     3.3602     6.0959     3.1977     9.4885 
   O  50    8.1672     3.2733     5.9583     2.8559     5.4221     2.9208 
   O  51    2.9822     9.8568     4.1535     6.9169     4.0215    10.3098 
   C  52    2.2689     7.9303     3.1886     6.0024     3.9943     8.6755 
   C  53    6.4119     2.1748     4.4306     2.5800     4.5885     2.9912 

              C  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.6040     0.0000 
   C  15    0.8233     4.8411     0.0000 
   C  16    6.9709     1.4393     6.1851     0.0000 
   C  17    6.4270     0.8333     5.6702     0.8305     0.0000 
   O  18    2.1865     4.1629     1.4352     5.3458     4.9857     0.0000 
   O  19    4.5931     1.4357     3.7819     2.4875     2.1966     2.8583 
   O  20    1.4292     7.0177     2.1819     8.3668     7.8442     3.3031 
   O  21    3.5992     3.9128     2.8631     4.7957     4.6530     1.4280 
   C  22    3.5743     9.1768     4.3634    10.5437     9.9975     5.4714 
   C  23    4.6033     2.7666     3.7923     3.4286     3.4056     2.4828 
   C  24    2.7704     8.2029     3.4015     9.4922     9.0359     4.2058 
   O  25    3.9167     9.4885     4.6479    10.8160    10.3181     5.5944 
   C  26    4.3752     3.5710     3.6076     4.2478     4.2297     2.1888 
   C  27    3.5759     9.0320     4.2274    10.3184     9.8651     5.0191 
   C  28    2.4875     5.7423     2.1953     6.8256     6.5486     1.6523 
   C  29    7.4450     2.4920     6.6259     1.4375     2.1974     5.5357 
   N  30    2.9773     2.6687     2.1867     3.9985     3.5016     1.6538 
   N  31    2.6735     8.1337     3.4963     9.5412     8.9340     4.8084 
   C  32    2.8625     2.8227     2.1892     4.2456     3.6193     2.1946 
   C  33    3.1938     8.4094     3.9943     9.8377     9.1853     5.3769 
   O  34    7.8298     3.2385     7.0065     2.2667     3.0164     5.8104 
   O  35    3.3208     6.0171     2.9943     6.9719     6.7903     2.1896 
   O  36    2.9882     3.1884     2.4900     4.6258     3.9095     2.8772 
   O  37    3.9974     9.2298     4.8057    10.6599    10.0018     6.1726 
   O  38    0.8292     5.7927     1.4275     7.2055     6.5912     2.8626 
   O  39    5.1173     0.8269     4.4042     2.1946     1.4372     3.9578 
   O  40    1.4333     4.1959     0.8264     5.5867     5.0119     1.6500 
   O  41    7.7788     2.1966     6.9993     0.8292     1.4357     6.1750 
   O  42    6.7744     1.4372     6.0613     1.4375     0.8269     5.5357 
   O  43    5.4297     2.6816     4.6150     2.9815     3.1518     3.3174 
   O  44    2.6735     7.7953     3.1388     9.0277     8.6270     3.6858 
   O  45    4.1619     9.7247     4.9751    11.1160    10.5347     6.1653 
   O  46    2.6221     6.5405     2.5850     7.6451     7.3527     2.4019 
   O  47    8.2079     2.9970     7.3933     1.6632     2.4936     6.3411 
   C  48    5.0288     4.1655     4.2988     4.6319     4.7424     2.8637 
   C  49    4.1707     9.4547     4.7404    10.6899    10.2870     5.3464 
   O  50    5.7806     4.1035     5.0253     4.3102     4.5596     3.5975 
   O  51    4.9536    10.2787     5.5489    11.5147    11.1111     6.1708 
   C  52    3.0812     7.9254     3.8155     9.3631     8.6754     5.2445 
   C  53    3.6958     2.0517     3.0106     3.4897     2.8200     2.8070 

              O  19      O  20      O  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   O  19    0.0000 
   O  20    5.9495     0.0000 
   O  21    2.4771     4.5969     0.0000 
   C  22    8.1400     2.1927     6.7001     0.0000 
   C  23    1.4295     5.7859     1.4375     7.9496     0.0000 
   C  24    7.0212     1.4414     5.2812     1.6646     6.6190     0.0000 
   O  25    8.3668     2.4875     6.7129     0.8326     8.0349     1.4379 
   C  26    2.1833     5.4206     0.8326     7.5319     0.8269     6.1102 
   C  27    7.8447     2.1953     6.0494     1.4375     7.4095     0.8292 
   C  28    4.3669     2.8704     2.1803     4.7477     3.6029     3.2022 
   C  29    2.8730     8.7664     4.6376    10.9585     3.2018     9.7398 
   N  30    1.6466     4.3685     2.1848     6.5465     2.1874     5.5344 
   N  31    7.2335     1.6538     6.1696     1.4352     7.2659     2.1989 
   C  32    2.1837     4.2917     2.9852     6.4037     2.9862     5.5842 
   C  33    7.6217     2.4068     6.7751     1.9848     7.7862     3.0176 
   O  34    3.3685     9.0966     4.7503    11.2782     3.3602     9.9784 
   O  35    4.5946     3.6191     2.1793     5.3496     3.5997     3.7304 
   O  36    2.8606     4.3784     3.7965     6.3717     3.7951     5.7583 
   O  37    8.4485     3.0854     7.5587     2.0257     8.5978     3.4125 
   O  38    4.9460     1.6574     4.2906     3.5098     5.1603     3.0988 
   O  39    1.6595     6.5456     4.0008     8.6643     3.0890     7.8035 
   O  40    3.2932     2.8625     2.9721     4.9875     3.5984     4.1696 
   O  41    3.3167     9.1810     5.6009    11.3530     4.2122    10.3177 
   O  42    2.8730     8.2031     5.3501    10.3143     4.1703     9.4590 
   O  43    1.6625     6.6205     2.1997     8.7831     0.8346     7.4399 
   O  44    6.5412     1.6611     4.6275     2.4957     6.0099     0.8311 
   O  45    8.7547     2.8622     7.4375     0.8228     8.6481     2.4874 
   O  46    5.1793     2.5629     2.9947     4.1777     4.4235     2.5550 
   O  47    3.6165     9.5479     5.4663    11.7406     4.0300    10.5469 
   C  48    2.8596     5.9612     1.4357     8.0045     1.4301     6.5032 
   C  49    8.2031     2.8730     6.2283     2.1982     7.6339     1.4316 
   O  50    2.9741     6.7604     2.1856     8.8192     1.6458     7.3240 
   O  51    9.0278     3.6110     7.0329     2.4900     8.4450     2.1861 
   C  52    7.2500     2.6727     6.6692     2.7725     7.5587     3.5839 
   C  53    1.7515     5.1250     3.2812     7.2331     2.8942     6.4105 

              O  25      C  26      C  27      C  28      C  29      N  30
              ------------------------------------------------------------------
   O  25    0.0000 
   C  26    7.5433     0.0000 
   C  27    0.8269     6.8732     0.0000 
   C  28    4.6386     2.9790     3.9244     0.0000 
   C  29   11.1280     3.9185    10.5478     6.8023     0.0000 
   N  30    6.8266     2.4792     6.3636     3.3061     4.5196     0.0000 
   N  31    2.1951     6.9785     2.4870     4.5242    10.0996     5.5941 
   C  32    6.7792     3.3125     6.4064     3.7955     4.9859     0.8333 
   C  33    2.8101     7.5645     3.2324     5.2579    10.4943     5.9753 
   O  34   11.3908     3.9643    10.7695     6.9299     0.8292     4.9899 
   O  35    5.1377     2.8583     4.3684     0.8333     6.7745     3.7891 
   O  36    6.8375     4.1417     6.5588     4.3893     5.5331     1.6625 
   O  37    2.8387     8.3565     3.4340     5.9558    11.3212     6.8021 
   O  38    4.0108     5.0275     3.8359     3.3167     7.8190     3.2995 
   O  39    9.0320     3.8262     8.6307     5.5963     3.3190     2.3359 
   O  40    5.3500     3.5984     4.9875     2.8658     6.1662     1.6466 
   O  41   11.6361     5.0220    11.1444     7.6493     1.6595     4.8129 
   O  42   10.6899     4.9866    10.2868     7.1441     2.8750     3.9602 
   O  43    8.8601     1.4375     8.2246     4.3800     2.4852     2.8730 
   O  44    2.2005     5.4455     1.4450     2.4829     9.1761     5.1481 
   O  45    1.4376     8.2664     2.1910     5.5361    11.5993     7.1349 
   O  46    3.9675     3.7787     3.2103     0.8250     7.6243     4.0415 
   O  47   11.9277     4.7465    11.3580     7.6288     0.8292     5.2556 
   C  48    7.9407     0.8250     7.2258     3.3040     4.0488     3.3042 
   C  49    1.4375     7.0308     0.8305     4.0520    10.8160     6.8015 
   O  50    8.7616     1.4243     8.0467     4.1252     3.5132     3.7803 
   O  51    1.6574     7.8289     1.4321     4.8534    11.6319     7.6236 
   C  52    3.5824     7.4230     3.9212     5.3830    10.1090     5.6177 
   C  53    7.6125     3.4087     7.2344     4.4538     4.3576     1.1756 

              N  31      C  32      C  33      O  34      O  35      O  36
              ------------------------------------------------------------------
   N  31    0.0000 
   C  32    5.3148     0.0000 
   C  33    0.8292     5.5925     0.0000 
   O  34   10.5016     5.5420    10.9448     0.0000 
   O  35    5.2652     4.3842     6.0235     6.8019     0.0000 
   O  36    5.1610     0.8292     5.3187     6.1518     5.0462     0.0000 
   O  37    1.4316     6.4154     0.8269    11.7693     6.6934     6.1236 
   O  38    2.3428     2.9722     2.6770     8.2699     4.1500     2.8625 
   O  39    7.5510     2.2608     7.7714     4.0602     5.9789     2.4754 
   O  40    3.9608     1.4292     4.3292     6.6238     3.6093     1.6637 
   O  41   10.3290     5.0193    10.6032     2.4122     7.7797     5.3435 
   O  42    9.1761     3.9145     9.3575     3.7042     7.4467     4.0389 
   O  43    8.0959     3.6169     8.6063     2.5518     4.2958     4.3878 
   O  44    2.8750     5.3148     3.7042     9.3656     2.9374     5.6039 
   O  45    1.6500     6.9186     1.8485    11.9519     6.1583     6.8026 
   O  46    4.1757     4.4516     4.9620     7.7389     1.1756     4.9690 
   O  47   10.8487     5.6616    11.2171     1.1667     7.6032     6.1485 
   C  48    7.5643     4.1375     8.1920     3.9225     2.9727     4.9667 
   C  49    3.3174     6.9291     4.0581    10.9782     4.3478     7.1547 
   O  50    8.3505     4.6007     8.9606     3.2638     3.7751     5.4204 
   O  51    3.7986     7.7381     4.4608    11.7832     5.1036     7.9416 
   C  52    1.4342     5.1422     0.8284    10.6075     6.1877     4.7715 
   C  53    6.1231     0.8333     6.3662     4.9822     4.9630     1.1756 

              O  37      O  38      O  39      O  40      O  41      O  42
              ------------------------------------------------------------------
   O  37    0.0000 
   O  38    3.5033     0.0000 
   O  39    8.5839     5.2111     0.0000 
   O  40    5.1558     1.6529     3.6853     0.0000 
   O  41   11.4223     7.9888     2.8730     6.3836     0.0000 
   O  42   10.1602     6.8435     1.6583     5.3417     1.6595     0.0000 
   O  43    9.4204     5.9670     3.2058     4.3780     3.6989     3.9668 
   O  44    4.1779     3.2026     7.4665     3.9548     9.8567     9.1066 
   O  45    1.5525     3.9602     9.1687     5.5309    11.9146    10.8037 
   O  46    5.5914     3.4208     6.3594     3.3564     8.4699     7.9308 
   O  47   12.0438     8.5482     3.8049     6.8983     1.4417     2.9962 
   C  48    8.9665     5.7263     4.5191     4.3682     5.3507     5.5361 
   C  49    4.2208     4.5304     9.1102     5.5365    11.5189    10.7561 
   O  50    9.7437     6.4484     4.5916     5.0158     4.9570     5.3801 
   O  51    4.4792     5.2613     9.9285     6.3373    12.3438    11.5762 
   C  52    1.4375     2.4023     7.2455     3.9971    10.1054     8.7907 
   C  53    7.1841     3.7814     1.4325     2.2625     4.2385     3.0823 

              O  43      O  44      O  45      O  46      O  47      C  48
              ------------------------------------------------------------------
   O  43    0.0000 
   O  44    6.8154     0.0000 
   O  45    9.4827     3.3185     0.0000 
   O  46    5.1923     1.7701     4.9894     0.0000 
   O  47    3.3116     9.9935    12.3683     8.4514     0.0000 
   C  48    1.6533     5.7817     8.7669     4.0398     4.8539     0.0000 
   C  49    8.4266     1.6625     2.8750     3.2625    11.6367     7.2947 
   O  50    1.4235     6.6024     9.5774     4.8576     4.2807     0.8212 
   O  51    9.2325     2.4875     2.9945     4.0520    12.4537     8.0668 
   C  52    8.3594     4.1759     2.6761     5.2097    10.8024     8.1031 
   C  53    3.3664     6.1192     7.7371     5.1597     4.9801     4.2133 

              C  49      O  50      O  51      C  52      C  53
              -------------------------------------------------------
   C  49    0.0000 
   O  50    8.1087     0.0000 
   O  51    0.8250     8.8761     0.0000 
   C  52    4.7517     8.8402     5.2152     0.0000 
   C  53    7.7447     4.5392     8.5570     5.8737     0.0000 



ATOMIC CHARGES
   C   1    0.1888919985
   C   2    0.2497226162
   C   3    0.1753736893
   C   4    0.1754749893
   C   5    0.1810314533
   C   6    0.2529252956
   C   7    0.1839280785
   C   8    0.2699428131
   C   9    0.2699402198
   C  10    0.2585210613
   O  11   -0.3169605773
   O  12   -0.3168797975
   C  13    0.2404687790
   C  14    0.2405853693
   C  15    0.2171698721
   C  16    0.2229097344
   C  17    0.2203384938
   O  18   -0.3258235014
   O  19   -0.3263781347
   O  20   -0.3263767383
   O  21   -0.3262306387
   C  22    0.2916195491
   C  23    0.2104178475
   C  24    0.2104203950
   O  25   -0.3242294854
   C  26    0.1833137233
   C  27    0.1833974256
   C  28    0.3939926736
   C  29    0.3941110388
   N  30   -0.1993597343
   N  31   -0.1992569247
   C  32    0.2420474909
   C  33    0.2420486589
   O  34   -0.2428578792
   O  35   -0.2428596129
   O  36   -0.2733269189
   O  37   -0.2733269138
   O  38   -0.2148646826
   O  39   -0.2148629911
   O  40   -0.2174964073
   O  41   -0.2170673129
   O  42   -0.2173768323
   O  43   -0.2177538114
   O  44   -0.2177538001
   O  45   -0.1878786846
   O  46   -0.2428596129
   O  47   -0.2428578792
   C  48    0.2142039718
   C  49    0.2142051263
   O  50   -0.2176082207
   O  51   -0.2176082156
   C  52    0.0964264744
   C  53    0.0964264692


BOND ANGLES
   2    1   15   C3   C3   C3    120.357
   2    1   18   C3   C3   O3    120.009
  15    1   18   C3   C3   O3    119.634
   1    2   11   C3   C3   O3    119.655
   1    2   28   C3   C3  Cac    120.069
  11    2   28   O3   C3  Cac    120.276
   5    3   19   C3   C3   O3    119.863
   5    3   23   C3   C3   C3    120.359
  19    3   23   O3   C3   C3    119.778
   7    4   20   C3   C3   O3    120.069
  20    4   24   O3   C3   C3    119.638
   7    4   24   C3   C3   C3    120.293
   3    5   10   C3   C3   C3    119.863
   3    5   30   C3   C3  Nam    120.069
  10    5   30   C3   C3  Nam    120.069
  12    6   29   O3   C3  Cac    119.782
  12    6   16   O3   C3   C3    119.923
  16    6   29   C3   C3  Cac    120.296
   4    7   22   C3   C3   C3    120.645
   4    7   31   C3   C3  Nam    119.655
  22    7   31   C3   C3  Nam    119.700
  12    8   19   O3   C3   O3    119.923
  14    8   19   C3   C3   O3    119.782
  12    8   14   O3   C3   C3    120.296
  13    9   20   C3   C3   O3    120.261
  11    9   13   O3   C3   C3    120.243
  11    9   20   O3   C3   O3    119.495
   5   10   18   C3   C3   O3    120.150
   5   10   21   C3   C3   O3    120.645
  18   10   21   O3   C3   O3    119.205
   2   11    9   C3   O3   C3    119.703
   6   12    8   C3   O3   C3    119.923
   9   13   15   C3   C3   C3    120.261
   9   13   38   C3   C3   O3    120.243
  15   13   38   C3   C3   O3    119.495
   8   14   17   C3   C3   C3    119.782
   8   14   39   C3   C3   O3    120.296
  17   14   39   C3   C3   O3    119.923
   1   15   13   C3   C3   C3    119.780
  13   15   40   C3   C3   O3    120.649
   1   15   40   C3   C3   O3    119.571
  17   16   41   C3   C3   O3    119.782
   6   16   17   C3   C3   C3    120.296
   6   16   41   C3   C3   O3    119.923
  14   17   16   C3   C3   C3    119.782
  16   17   42   C3   C3   O3    120.296
  14   17   42   C3   C3   O3    119.923
   1   18   10   C3   O3   C3    179.859
   3   19    8   C3   O3   C3    149.931
   4   20    9   C3   O3   C3    149.931
  10   21   26   C3   O3   C3    119.456
   7   22   45   C3   C3   O3    119.998
   7   22   25   C3   C3   O3    119.456
  25   22   45   O3   C3   O3    120.546
  26   23   43   C3   C3   O3    119.801
   3   23   26   C3   C3   C3    119.633
   3   23   43   C3   C3   O3    120.566
   4   24   27   C3   C3   C3    119.065
   4   24   44   C3   C3   O3    119.943
  27   24   44   C3   C3   O3    120.992
  22   25   27   C3   O3   C3    120.045
  21   26   23   O3   C3   C3    120.045
  23   26   48   C3   C3   C3    119.923
  21   26   48   O3   C3   C3    120.033
  24   27   25   C3   C3   O3    120.496
  25   27   49   O3   C3   C3    120.296
  24   27   49   C3   C3   C3    119.208
   2   28   35   C3  Cac O.co2    179.711
   2   28   46   C3  Cac O.co2     90.000
  35   28   46 O.co2  Cac O.co2     90.289
   6   29   34   C3  Cac O.co2    150.509
   6   29   47   C3  Cac O.co2    120.072
  34   29   47 O.co2  Cac O.co2     89.420
   5   30   32   C3  Nam   C2    179.711
   7   31   33   C3  Nam   C2    150.014
  30   32   36  Nam   C2   O2    179.715
  30   32   53  Nam   C2   C3     89.718
  36   32   53   O2   C2   C3     89.997
  31   33   37  Nam   C2   O2    119.633
  31   33   52  Nam   C2   C3    119.820
  37   33   52   O2   C2   C3    120.548
  26   48   50   C3   C3   O3    119.815
  27   49   51   C3   C3   O3    119.782


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


CHIRAL ATOMS
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026
  41   16    6   29      0.026