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ID: AN-11725
CAS:779357-85-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O1[C@]2([C@@H]3C([C@@H](C3)C[C@H]2OB1[C@@H](N)CC(C)C)(C)C)C	46911940
FORMULA: C15H29BClNO2
MASS: 301.6603
EXACT MASS: 301.1979873
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.3564     0.0000 
   O   3    4.9348     1.6095     0.0000 
   N   4    4.1552     2.6708     2.0845     0.0000 
   C   5    8.3138     2.7703     3.4887     5.2975     0.0000 
   C   6   10.0370     4.0033     5.1212     6.6725     1.8477     0.0000 
   C   7    8.8682     3.7195     4.2223     6.1496     1.0000     1.9829 
   C   8    6.5438     0.9940     1.6117     3.3235     1.9754     3.5130 
   C   9    8.6225     4.3390     4.4008     6.4589     2.0062     3.1827 
   C  10    6.1530     2.4907     1.8973     3.9813     2.3495     4.1951 
   C  11    5.7314     1.6117     0.9941     3.0518     2.5876     4.3218 
   C  12   10.9908     5.0034     6.0931     7.6724     2.7104     1.0001 
   C  13   10.3950     4.1295     5.4641     6.7677     2.5814     1.0001 
   C  14    7.4023     1.1742     2.4915     3.8442     1.7631     2.8292 
   C  15    5.0930     1.7764     1.7763     1.0000     4.5116     5.7637 
   C  16    5.8770     2.0845     2.6707     1.7320     4.8192     5.7919 
   C  17    5.8707     3.0843     3.5072     1.9999     5.8142     6.7214 
   C  18    6.7871     3.7017     4.3906     2.9999     6.2989     6.9644 
   C  19    5.0785     3.6729     3.6728     1.7320     6.4432     7.5152 
   B  20    5.3863     0.9942     0.9941     1.7320     3.5742     4.9589 
   H  21    7.9117     2.0025     2.9891     4.6201     0.8501     2.1323 
   H  22    9.3975     4.5435     4.9203     6.9051     1.8499     2.4380 
   H  23    9.1654     4.9398     5.0180     7.0785     2.4861     3.3731 
   H  24    8.1417     4.3073     4.1437     6.2256     2.3138     3.7080 
   H  25    6.3291     3.1072     2.4390     4.5070     2.5647     4.3962 
   H  26    5.5808     2.7145     1.7225     3.7453     2.9672     4.8109 
   H  27    5.0936     2.3533     1.0921     3.0683     3.2623     5.0633 
   H  28   11.1847     5.0432     6.2563     7.7087     3.0208     1.1767 
   H  29   11.5860     5.6233     6.6998     8.2923     3.2845     1.6200 
   H  30   10.8289     5.0400     5.9899     7.6861     2.5171     1.1766 
   H  31    9.8300     3.5317     4.9096     6.1575     2.2871     1.1767 
   H  32   10.6582     4.3236     5.7543     6.8993     3.1118     1.6200 
   H  33   10.9661     4.7330     6.0315     7.3797     2.9776     1.1767 
   H  34    7.1243     0.7680     2.3277     3.3772     2.3823     3.3499 
   H  35    7.9512     1.6202     3.0740     4.2540     1.9029     2.5139 
   H  36    7.7201     1.7135     2.7865     4.3496     1.1448     2.3570 
   H  37    4.6488     1.8499     1.3014     0.8744     4.4248     5.8328 
   H  38    6.4772     2.2921     3.1633     2.3451     4.8983     5.6802 
   H  39    6.1669     1.5258     2.4080     2.0295     4.2194     5.1732 
   H  40    4.1212     3.1783     2.7043     0.6200     5.8641     7.1762 
   H  41    3.6821     2.8320     1.8718     0.6201     5.2829     6.7783 
   H  42    6.3911     2.8375     3.5450     2.3715     5.4800     6.2589 
   H  43    4.6957     3.2443     3.0866     1.1120     6.0008     7.1770 
   H  44    4.6280     4.1183     3.9028     1.8396     6.8774     8.0306 
   H  45    5.5047     4.1502     4.2687     2.3520     6.9128     7.8878 
   H  46    6.5816     4.1666     4.6837     3.0633     6.8269     7.5562 
   H  47    7.3662     4.1599     4.9607     3.6199     6.6573     7.1813 
   H  48    7.0413     3.2884     4.1697     3.0633     5.7891     6.3780 
   H  49    1.0000     5.3564     3.9472     3.2095     7.3569     9.0599 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.8458     0.0000 
   C   9    1.2280     3.3623     0.0000 
   C  10    2.7255     1.6181     2.5863     0.0000 
   C  11    3.2526     0.9999     3.4118     1.0001     0.0000 
   C  12    2.5396     4.4918     3.5973     5.0432     5.2620     0.0000 
   C  13    2.9319     3.8695     4.1512     4.8443     4.7883     1.4143 
   C  14    2.7600     1.0000     3.6013     2.4972     2.0000     3.8292 
   C  15    5.4214     2.5787     5.8780     3.5737     2.5787     6.7628 
   C  16    5.7897     3.0518     6.4137     4.3189     3.3234     6.7715 
   C  17    6.7880     4.0464     7.4086     5.2550     4.2550     7.6878 
   C  18    7.2942     4.6944     8.0295     6.0413     5.0498     7.8879 
   C  19    7.3825     4.5573     7.8774     5.5403     4.5573     8.4989 
   B  20    4.4538     1.6095     4.8786     2.6095     1.6094     5.9573 
   H  21    1.8500     1.3813     2.7816     2.3390     2.2288     3.1114 
   H  22    0.8500     3.6384     0.9702     3.2592     3.9310     2.6944 
   H  23    1.5718     3.9699     0.6200     3.1884     4.0303     3.6202 
   H  24    1.7252     3.3136     0.6200     2.2615     3.1813     4.1869 
   H  25    2.7124     2.2095     2.2947     0.6200     1.6061     5.1698 
   H  26    3.3270     1.9880     3.0748     0.6200     1.1034     5.6632 
   H  27    3.7762     1.8500     3.6739     1.0941     0.8500     5.9704 
   H  28    3.0176     4.6446     4.1363     5.3700     5.4852     0.6201 
   H  29    3.0025     5.1027     3.9608     5.5942     5.8548     0.6200 
   H  30    2.1360     4.4214     3.0890     4.7750     5.1047     0.6200 
   H  31    2.8354     3.3347     4.0613     4.4289     4.2833     1.9039 
   H  32    3.5344     4.1963     4.7582     5.3018     5.1543     1.9038 
   H  33    3.1498     4.4266     4.3290     5.2999     5.3177     1.0698 
   H  34    3.3777     1.1766     4.1836     2.7928     2.0938     4.3456 
   H  35    2.8851     1.6200     3.8737     3.0796     2.6200     3.4999 
   H  36    2.1435     1.1766     3.0339     2.3326     2.0938     3.3483 
   H  37    5.2759     2.4500     5.6100     3.1825     2.2200     6.8313 
   H  38    5.8900     3.2860     6.6141     4.6841     3.7082     6.6353 
   H  39    5.1975     2.5146     5.8642     3.8872     2.9119     6.1544 
   H  40    6.7355     3.8971     7.0717     4.6013     3.6681     8.1758 
   H  41    6.0731     3.3195     6.2658     3.7187     2.8658     7.7729 
   H  42    6.4697     3.8279     7.1728     5.1682     4.1783     7.2087 
   H  43    6.9166     4.0742     7.3542     4.9691     3.9974     8.1705 
   H  44    7.7930     4.9496     8.2159     5.7973     4.8399     9.0209 
   H  45    7.8697     5.0703     8.4138     6.1210     5.1310     8.8585 
   H  46    7.8166     5.1499     8.5055     6.4181     5.4190     8.4879 
   H  47    7.6570     5.1530     8.4510     6.5581     5.5759     8.0720 
   H  48    6.7882     4.2803     7.5743     5.7072     4.7334     7.2912 
   H  49    7.9455     5.5584     7.7658     5.2491     4.7697    10.0202 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0029     0.0000 
   C  15    5.8040     2.9411     0.0000 
   C  16    5.6589     3.0954     1.0000     0.0000 
   C  17    6.5175     4.0794     1.7321     1.0001     0.0000 
   C  18    6.6193     4.5358     2.6458     1.7321     1.0000     0.0000 
   C  19    7.3888     4.7717     2.0000     1.7321     1.0000     1.7320 
   B  20    5.1218     2.1426     0.9999     1.7320     2.6457     3.4641 
   H  21    2.5679     0.9210     3.7742     4.0057     4.9947     5.4541 
   H  22    3.4366     3.6087     6.2165     6.6214     7.6209     8.1411 
   H  23    4.3686     4.1565     6.4957     7.0191     8.0157     8.6211 
   H  24    4.6502     3.7201     5.7264     6.3440     7.3258     8.0076 
   H  25    5.1338     3.0306     4.1603     4.9295     5.8563     6.6549 
   H  26    5.4405     2.9474     3.4906     4.3317     5.2142     6.0636 
   H  27    5.5912     2.8500     2.8675     3.7537     4.5990     5.4789 
   H  28    1.0698     3.8801     6.7668     6.6838     7.5626     7.6861 
   H  29    1.9039     4.4492     7.3823     7.3815     8.2909     8.4691 
   H  30    1.9038     3.8780     6.8155     6.9138     7.8599     8.1320 
   H  31    0.6200     2.4278     5.1896     5.0397     5.9034     6.0264 
   H  32    0.6200     3.2635     5.9144     5.6643     6.4661     6.4741 
   H  33    0.6201     3.5931     6.4195     6.2784     7.1328     7.2169 
   H  34    3.3921     0.6200     2.4284     2.4918     3.4683     3.9167 
   H  35    2.5159     0.6200     3.3007     3.2790     4.2205     4.5464 
   H  36    2.7015     0.6200     3.4887     3.7044     4.6929     5.1551 
   H  37    5.9767     3.0127     0.6200     1.6200     2.2901     3.2380 
   H  38    5.4431     3.1376     1.5968     0.6201     1.0813     1.4155 
   H  39    5.0578     2.4834     1.0813     0.6199     1.5968     2.1828 
   H  40    7.2145     4.3497     1.4158     1.8397     1.7732     2.7430 
   H  41    6.9612     3.9781     1.4158     2.2901     2.6200     3.6200 
   H  42    5.9976     3.7212     1.8397     0.8743     0.6200     0.8743 
   H  43    7.1244     4.3840     1.4956     1.5201     1.1766     2.1115 
   H  44    7.9442     5.2510     2.3716     2.2901     1.6200     2.2901 
   H  45    7.6941     5.2047     2.5558     2.1115     1.1766     1.5200 
   H  46    7.2304     5.0674     2.9083     2.1115     1.1766     0.6200 
   H  47    6.7565     4.9006     3.2380     2.2901     1.6200     0.6200 
   H  48    6.0101     4.0296     2.5121     1.5201     1.1766     0.6200 
   H  49    9.4020     6.4064     4.1213     4.9406     5.0148     5.9643 

              C  19      B  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   B  20    3.0000     0.0000 
   H  21    5.6610     2.8887     0.0000 
   H  22    8.1923     5.2356     2.7000     0.0000 
   H  23    8.4947     5.4966     3.3025     0.9432     0.0000 
   H  24    7.7223     4.7299     2.9912     1.5901     1.0298     0.0000 
   H  25    6.1074     3.2114     2.7364     3.0971     2.8560     1.8582 
   H  26    5.3880     2.6002     2.9071     3.8167     3.6531     2.6689 
   H  27    4.7267     2.0403     3.0233     4.3482     4.2692     3.3109 
   H  28    8.4158     6.0226     3.2733     3.2652     4.2011     4.7093 
   H  29    9.1105     6.5764     3.7240     3.0133     3.8963     4.5693 
   H  30    8.6257     5.9561     3.0685     2.1512     3.0549     3.6949 
   H  31    6.7700     4.5257     2.1014     3.4640     4.3610     4.5039 
   H  32    7.3777     5.3156     2.9779     4.0560     4.9867     5.2451 
   H  33    8.0078     5.7231     3.0890     3.5200     4.4633     4.8717 
   H  34    4.1877     1.7544     1.5408     4.2255     4.7511     4.2623 
   H  35    5.0014     2.6144     1.0935     3.7274     4.3843     4.0764 
   H  36    5.3638     2.6214     0.3020     2.9931     3.5706     3.2062 
   H  37    2.3716     0.8742     3.7594     6.0354     6.2301     5.4013 
   H  38    2.0295     2.1829     4.0584     6.7349     7.2056     6.5994 
   H  39    2.3451     1.4156     3.3979     6.0346     6.4631     5.8262 
   H  40    1.2346     2.2901     5.1603     7.5014     7.6915     6.8443 
   H  41    2.2900     1.8397     4.6748     6.7884     6.8807     5.9801 
   H  42    1.6200     2.6008     4.6421     7.3131     7.7686     7.1396 
   H  43    0.6200     2.4825     5.2466     7.7115     7.9734     7.1744 
   H  44    0.6200     3.3532     6.1199     8.5860     8.8356     8.0210 
   H  45    0.6200     3.5505     6.1103     8.6907     9.0285     8.2804 
   H  46    1.5200     3.8121     5.9882     8.6597     9.1050     8.4526 
   H  47    2.2900     4.0130     5.8076     8.5068     9.0318     8.4622 
   H  48    2.1115     3.1995     4.9401     7.6376     8.1556     7.5873 
   H  49    4.2970     4.3869     6.9310     8.5064     8.3263     7.3125 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8155     0.0000 
   H  27    1.4815     0.6819     0.0000 
   H  28    5.5542     5.9865     6.2368     0.0000 
   H  29    5.6849     6.2137     6.5464     0.8769     0.0000 
   H  30    4.8346     5.3920     5.7587     1.2400     0.8768     0.0000 
   H  31    4.7721     5.0070     5.1050     1.6640     2.4531     2.2911 
   H  32    5.6319     5.8826     5.9794     1.4142     2.2911     2.4531 
   H  33    5.5415     5.9075     6.1018     0.5374     1.4143     1.6640 
   H  34    3.3748     3.1491     2.9166     4.3387     4.9637     4.4398 
   H  35    3.5856     3.5535     3.4700     3.4670     4.1146     3.6397 
   H  36    2.7835     2.8681     2.9166     3.4722     3.9651     3.3369 
   H  37    3.7387     3.0181     2.3640     6.8909     7.4505     6.8277 
   H  38    5.3026     4.7619     4.2231     6.4928     7.2336     6.8313 
   H  39    4.5055     3.9714     3.4474     6.0753     6.7655     6.2939 
   H  40    5.1259     4.3605     3.6818     8.1823     8.7956     8.2162 
   H  41    4.1955     3.4018     2.7204     7.8575     8.3901     7.7372 
   H  42    5.7826     5.2009     4.6278     7.0530     7.8039     7.4132 
   H  43    5.5254     4.7927     4.1261     8.1274     8.7872     8.2600 
   H  44    6.3377     5.5837     4.9077     8.9601     9.6358     9.1233 
   H  45    6.6962     5.9882     5.3318     8.7388     9.4634     9.0193 
   H  46    7.0232     6.3896     5.7755     8.2959     9.0729     8.7198 
   H  47    7.1755     6.6115     6.0433     7.8262     8.6362     8.3565 
   H  48    6.3261     5.7860     5.2392     7.0781     7.8679     7.5493 
   H  49    5.4731     4.6987     4.1712    10.2022    10.6193     9.8739 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2400     0.8768     0.0000 
   H  34    2.7858     3.5619     4.0027     0.0000 
   H  35    1.9127     2.7094     3.1259     0.8768     0.0000 
   H  36    2.1901     3.0632     3.2510     1.2400     0.8769     0.0000 
   H  37    5.3746     6.1465     6.5822     2.5900     3.4622     3.4947 
   H  38    4.8310     5.3849     6.0568     2.5177     3.2028     3.7576 
   H  39    4.4379     5.0846     5.6777     1.8753     2.6598     3.0961 
   H  40    6.5984     7.3072     7.8312     3.8442     4.7157     4.8815 
   H  41    6.3632     7.1429     7.5628     3.5828     4.4508     4.4251 
   H  42    5.3893     5.9152     6.6081     3.1014     3.7884     4.3409 
   H  43    6.5046     7.1621     7.7444     3.8279     4.6742     4.9553 
   H  44    7.3244     7.9536     8.5641     4.6857     5.5212     5.8274 
   H  45    7.0799     7.6376     8.3092     4.6032     5.3804     5.8099 
   H  46    6.6344     7.0921     7.8302     4.4474     5.1146     5.6873 
   H  47    6.1832     6.5562     7.3374     4.2894     4.8421     5.5137 
   H  48    5.4210     5.8566     6.6049     3.4162     3.9937     4.6447 
   H  49    8.8341     9.6601     9.9761     6.1243     6.9524     6.7338 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2129     0.0000 
   H  39    1.6310     0.7971     0.0000 
   H  40    1.4675     2.3980     2.2860     0.0000 
   H  41    1.0001     2.9098     2.4960     1.0739     0.0000 
   H  42    2.4522     0.5870     1.3134     2.2700     2.9788     0.0000 
   H  43    1.7876     1.9809     2.0775     0.6533     1.6778     1.7346 
   H  44    2.6200     2.6367     2.8867     1.2346     2.2900     2.2400 
   H  45    2.9703     2.2546     2.7298     1.8413     2.9055     1.7346 
   H  46    3.4558     1.9300     2.6420     2.6912     3.6727     1.3470 
   H  47    3.8390     1.8777     2.6726     3.3532     4.2400     1.4158 
   H  48    3.1297     1.0254     1.8216     2.9282     3.6727     0.6950 
   H  49    3.6588     5.5495     5.2000     3.2440     2.7059     5.5043 

              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    2.0379     1.9721     1.1120     0.0000 
   H  47    2.7145     2.8059     1.9721     0.8768     0.0000 
   H  48    2.3521     2.7145     2.0379     1.2400     0.8768     0.0000 
   H  49    3.8539     3.9146     4.7796     5.8163     6.5605     6.1713 

              H  49
              -----------
   H  49    0.0000 



ATOMIC CHARGES
  Cl   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   N   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   B  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000
   H  36    0.0000000000
   H  37    0.0000000000
   H  38    0.0000000000
   H  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000
   H  46    0.0000000000
   H  47    0.0000000000
   H  48    0.0000000000
   H  49    0.0000000000


BOND ANGLES
   8    2   20   C3   O3   B2    108.098
  11    3   20   C3   O3   B2    108.094
  15    4   40   C3   N3   HC    120.006
  15    4   41   C3   N3   HC    120.001
  40    4   41   HC   N3   HC    119.993
   6    5    8   C3   C3   C3    133.499
   6    5    9   C3   C3   C3    111.279
   6    5   21   C3   C3   HC     97.498
   8    5    9   C3   C3   C3    115.223
   8    5   21   C3   C3   HC     36.000
   9    5   21   C3   C3   HC    151.223
   5    6    7   C3   C3   C3     30.000
   5    6   12   C3   C3   C3    142.501
   5    6   13   C3   C3   C3    127.499
   7    6   12   C3   C3   C3    112.502
   7    6   13   C3   C3   C3    157.498
  12    6   13   C3   C3   C3     90.000
   6    7    9   C3   C3   C3    164.357
   6    7   10   C3   C3   C3    125.259
   6    7   22   C3   C3   HC    112.500
   9    7   10   C3   C3   C3     70.384
   9    7   22   C3   C3   HC     51.858
  10    7   22   C3   C3   HC    122.242
   2    8    5   O3   C3   C3    135.145
   2    8   11   O3   C3   C3    107.854
   2    8   14   O3   C3   C3     72.148
   5    8   11   C3   C3   C3    117.000
   5    8   14   C3   C3   C3     62.997
  11    8   14   C3   C3   C3    179.974
   5    9    7   C3   C3   C3     23.079
   5    9   23   C3   C3   HC    135.388
   5    9   24   C3   C3   HC    112.312
   7    9   23   C3   C3   HC    112.309
   7    9   24   C3   C3   HC    135.391
  23    9   24   HC   C3   HC    112.300
   7   10   11   C3   C3   C3    113.239
   7   10   25   C3   C3   HC     82.256
   7   10   26   C3   C3   HC    164.506
  11   10   25   C3   C3   HC    164.505
  11   10   26   C3   C3   HC     82.255
  25   10   26   HC   C3   HC     82.250
   3   11    8   O3   C3   C3    107.857
   3   11   10   O3   C3   C3    144.142
   3   11   27   O3   C3   HC     72.149
   8   11   10   C3   C3   C3    108.001
   8   11   27   C3   C3   HC    179.974
  10   11   27   C3   C3   HC     71.993
   6   12   28   C3   C3   HC     89.999
   6   12   29   C3   C3   HC    179.974
   6   12   30   C3   C3   HC     89.996
  28   12   29   HC   C3   HC     90.005
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.000
   6   13   31   C3   C3   HC     90.004
   6   13   32   C3   C3   HC    179.974
   6   13   33   C3   C3   HC     90.001
  31   13   32   HC   C3   HC     90.000
  31   13   33   HC   C3   HC    179.974
  32   13   33   HC   C3   HC     89.995
   8   14   34   C3   C3   HC     89.995
   8   14   35   C3   C3   HC    179.974
   8   14   36   C3   C3   HC     89.997
  34   14   35   HC   C3   HC     90.000
  34   14   36   HC   C3   HC    179.974
  35   14   36   HC   C3   HC     90.008
   4   15   16   N3   C3   C3    119.997
   4   15   20   N3   C3   B2    120.003
   4   15   37   N3   C3   HC     60.007
  16   15   20   C3   C3   B2    120.000
  16   15   37   C3   C3   HC    179.974
  20   15   37   B2   C3   HC     59.997
  15   16   17   C3   C3   C3    119.997
  15   16   38   C3   C3   HC    160.009
  15   16   39   C3   C3   HC     80.008
  17   16   38   C3   C3   HC     79.994
  17   16   39   C3   C3   HC    159.995
  38   16   39   HC   C3   HC     80.001
  16   17   18   C3   C3   C3    119.997
  16   17   19   C3   C3   C3    120.001
  16   17   42   C3   C3   HC     59.999
  18   17   19   C3   C3   C3    120.003
  18   17   42   C3   C3   HC     59.998
  19   17   42   C3   C3   HC    179.974
  17   18   46   C3   C3   HC     89.996
  17   18   47   C3   C3   HC    179.974
  17   18   48   C3   C3   HC     90.004
  46   18   47   HC   C3   HC     90.000
  46   18   48   HC   C3   HC    179.974
  47   18   48   HC   C3   HC     90.000
  17   19   43   C3   C3   HC     90.001
  17   19   44   C3   C3   HC    179.974
  17   19   45   C3   C3   HC     89.999
  43   19   44   HC   C3   HC     90.000
  43   19   45   HC   C3   HC    179.974
  44   19   45   HC   C3   HC     90.000
   2   20    3   O3   B2   O3    108.096
   2   20   15   O3   B2   C3    125.952
   3   20   15   O3   B2   C3    125.951


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


CHIRAL ATOMS
  42   17   19   45    179.974
  42   17   19   45    179.974
  42   17   19   45    179.974
  42   17   19   45    179.974
  42   17   19   45    179.974