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(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
(8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione ID: AN-15813
CAS:566-48-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C(O)C(=O)CC4)CC3)C)CC2)CC1)C	11273
FORMULA: C19H26O3
MASS: 302.4079
EXACT MASS: 302.1881947
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.2160     0.0000 
   O   3    7.9232     2.0917     0.0000 
   C   4    3.4782     3.7584     4.7858     0.0000 
   C   5    3.7443     3.6083     4.1970     1.0001     0.0000 
   C   6    2.5818     4.7358     5.7704     1.0000     1.7321     0.0000 
   C   7    1.7763     5.4428     6.1969     1.7320     2.0000     1.0000 
   C   8    4.7782     2.7564     3.1554     1.7761     1.0417     2.6903 
   C   9    3.2419     4.4962     4.7665     1.7321     1.0000     2.0000 
   C  10    2.2532     5.3403     5.7544     2.0000     1.7321     1.7320 
   C  11    4.3421     3.1441     4.5717     1.0416     1.7760     1.7603 
   C  12    2.5787     5.3203     6.5758     1.8227     2.6956     0.9941 
   C  13    5.4528     1.8082     2.7889     2.0694     1.8002     3.0693 
   C  14    5.2660     2.1026     3.6451     1.8002     2.0694     2.7088 
   C  15    1.0000     6.3156     7.1733     2.5575     2.9792     1.6117 
   C  16    1.7763     6.2510     7.3784     2.5961     3.3000     1.6094 
   C  17    5.3028     3.1554     2.7889     2.7597     1.8377     3.5694 
   C  18    1.2825     6.2306     6.7459     2.6457     2.6458     2.0000 
   C  19    4.2717     3.7141     3.7536     2.0282     1.0282     2.6802 
   C  20    6.3848     2.7889     1.8081     3.6509     2.8242     4.5413 
   C  21    6.5116     1.0000     1.8082     3.1543     2.7996     4.1543 
   C  22    6.9249     1.8081     1.0000     3.8083     3.1970     4.7851 
   H  23    3.4629     4.0847     5.3869     0.8499     1.8500     0.9280 
   H  24    2.9025     4.3703     5.0470     0.9341     0.8501     1.0828 
   H  25    3.3128     4.3077     5.6143     1.0163     2.0085     0.8500 
   H  26    3.2709     4.9590     5.0108     2.3451     1.5967     2.5068 
   H  27    3.8490     4.1784     4.2398     2.0296     1.0812     2.5069 
   H  28    1.7470     5.9527     6.3624     2.5068     2.3451     2.0295 
   H  29    2.5370     5.5772     5.7674     2.5068     2.0295     2.3451 
   H  30    4.7672     3.1072     4.7617     1.6387     2.3902     2.2140 
   H  31    3.9742     3.7360     5.1902     1.1173     2.0634     1.4462 
   H  32    3.1769     4.8217     6.2017     1.6048     2.5791     1.1150 
   H  33    2.8781     5.6417     7.0255     2.3524     3.2738     1.6056 
   H  34    5.8838     1.5392     3.2850     2.4124     2.5785     3.3287 
   H  35    5.4586     2.3027     4.0756     2.0981     2.5712     2.8771 
   H  36    2.2906     6.4177     7.6870     2.9160     3.7238     1.9925 
   H  37    1.5282     6.8670     7.9576     3.1878     3.8335     2.1908 
   H  38    4.7447     3.6465     3.4089     2.5128     1.5216     3.2038 
   H  39    5.4907     3.6570     2.9620     3.2628     2.2911     3.9954 
   H  40    0.6861     6.6065     7.2511     2.9083     3.0875     2.0939 
   H  41    1.3088     6.7473     7.1355     3.2380     3.1408     2.6200 
   H  42    1.8942     5.8960     6.2613     2.5121     2.2884     2.0939 
   H  43    3.7180     3.9140     4.2273     1.5151     0.5640     2.0727 
   H  44    4.0508     4.3176     4.2020     2.3901     1.4299     2.8555 
   H  45    4.8414     3.6110     3.3284     2.5884     1.6016     3.2922 
   H  46    6.3499     3.4089     2.2686     3.9040     2.9914     4.7227 
   H  47    6.9832     2.9620     1.5037     4.2630     3.4441     5.1602 
   H  48    7.8090     0.6199     1.8631     4.3636     4.1616     5.3463 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0416     0.0000 
   C   9    1.7321     1.7604     0.0000 
   C  10    1.0000     2.6800     1.0001     0.0000 
   C  11    2.6799     2.0693     2.6902     3.0415     0.0000 
   C  12    1.6117     3.5940     2.9792     2.5575     2.1808     0.0000 
   C  13    3.6767     1.0416     2.7088     3.5322     1.8001     3.8053 
   C  14    3.5322     1.8001     3.0693     3.6767     1.0416     3.2206 
   C  15    0.9941     4.0197     2.6956     1.8227     3.3656     1.6094 
   C  16    1.6094     4.2917     3.3000     2.5961     3.1355     0.9940 
   C  17    3.6913     1.0850     2.0646     3.0639     3.1541     4.5296 
   C  18    1.0000     3.6421     2.0000     1.0000     3.6421     2.4914 
   C  19    2.6827     1.0000     1.0349     2.0350     2.7062     3.6684 
   C  20    4.7502     1.8750     3.1492     4.1487     3.8200     5.4655 
   C  21    4.7386     1.8499     3.6103     4.5103     2.7916     4.8737 
   C  22    5.1969     2.1554     3.7858     4.7672     3.6751     5.6125 
   H  23    1.9235     2.5490     2.5022     2.5297     0.9541     1.2365 
   H  24    1.1500     1.8917     0.9341     1.0828     1.9719     2.0747 
   H  25    1.8474     2.7529     2.5932     2.5325     1.1697     1.0126 
   H  26    2.0295     2.2030     0.6200     1.0813     3.3101     3.4519 
   H  27    2.3452     1.4309     0.6200     1.5969     2.8551     3.5000 
   H  28    1.0812     3.2997     1.5968     0.6199     3.5371     2.6824 
   H  29    1.5968     2.8385     1.0812     0.6200     3.5408     3.1756 
   H  30    3.1852     2.5786     3.3101     3.6295     0.6200     2.4068 
   H  31    2.4379     2.5712     2.8477     2.9920     0.6201     1.6329 
   H  32    1.9966     3.3572     3.0651     2.8394     1.6841     0.6201 
   H  33    2.1923     4.1271     3.5980     3.1606     2.5112     0.6201 
   H  34    4.1438     2.0980     3.5692     4.2427     1.6387     3.8180 
   H  35    3.7897     2.4124     3.5631     4.0707     1.1174     3.2040 
   H  36    2.1908     4.6705     3.8335     3.1878     3.2735     1.1149 
   H  37    1.9925     4.8460     3.7238     2.9160     3.7553     1.6056 
   H  38    3.1964     1.1539     1.5058     2.4937     3.0992     4.1897 
   H  39    3.9855     1.6817     2.2739     3.2386     3.7409     4.9771 
   H  40    1.1766     4.1141     2.5559     1.5679     3.8345     2.3277 
   H  41    1.6200     4.0937     2.3716     1.4158     4.2474     3.0739 
   H  42    1.1766     3.2208     1.4956     0.5572     3.5490     2.7865 
   H  43    2.0784     1.1766     0.5844     1.5305     2.3401     3.0650 
   H  44    2.6320     1.6200     0.9046     1.8055     3.1959     3.8466 
   H  45    3.2928     1.1766     1.6029     2.5900     3.1527     4.2765 
   H  46    4.8036     2.1701     3.1176     4.0967     4.2107     5.6830 
   H  47    5.3640     2.4872     3.7425     4.7394     4.3868     6.0805 
   H  48    6.0335     3.2566     5.0139     5.8891     3.7640     5.9400 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   C  15    4.5907     4.3177     0.0000 
   C  16    4.6549     4.1648     0.9940     0.0000 
   C  17    1.8500     2.7996     4.6843     5.1179     0.0000 
   C  18    4.4289     4.4288     1.1742     2.1425     4.0634     0.0000 
   C  19    2.0417     2.7114     3.6714     4.1642     1.0312     3.0349 
   C  20    2.1555     3.1972     5.7443     6.1240     1.0850     5.1484 
   C  21    1.0850     1.8377     5.6671     5.7373     2.1555     5.4453 
   C  22    1.8750     2.8242     6.1739     6.3944     1.8750     5.7550 
   H  23    2.6007     1.9877     2.4693     2.1814     3.5780     2.9220 
   H  24    2.5751     2.6052     2.1320     2.5268     2.5992     1.8634 
   H  25    2.8288     2.2082     2.3142     1.9705     3.7684     2.8466 
   H  26    3.2097     3.6572     2.9036     3.6387     2.2286     1.9884 
   H  27    2.4601     3.0207     3.3147     3.8923     1.4836     2.5914 
   H  28    4.1446     4.2421     1.5645     2.4828     3.6464     0.4682 
   H  29    3.7860     4.0730     2.3102     3.1597     2.9979     1.2648 
   H  30    2.0981     1.1173     3.7725     3.3981     3.6571     4.1701 
   H  31    2.4124     1.6387     2.9775     2.6162     3.6436     3.4345 
   H  32    3.4131     2.7209     2.1908     1.6057     4.3641     2.9547 
   H  33    4.2380     3.5442     1.9925     1.1150     5.0969     3.0057 
   H  34    1.1172     0.6199     4.9375     4.7728     2.9663     5.0260 
   H  35    1.6387     0.6200     4.4786     4.1871     3.4195     4.7377 
   H  36    4.9200     4.3151     1.6056     0.6200     5.5597     2.7621 
   H  37    5.2540     4.7835     1.1149     0.6200     5.6253     2.2673 
   H  38    2.1344     2.9530     4.1805     4.6906     0.6200     3.4884 
   H  39    2.4641     3.4194     4.9644     5.4887     0.6200     4.2197 
   H  40    4.8255     4.7081     0.7680     1.7543     4.6175     0.6200 
   H  41    4.9396     5.0045     1.6203     2.6143     4.3937     0.6200 
   H  42    4.0882     4.2227     1.7136     2.6214     3.5314     0.6200 
   H  43    2.1337     2.5714     3.0711     3.5442     1.6132     2.5185 
   H  44    2.6617     3.3023     3.5809     4.2043     1.4132     2.7751 
   H  45    2.1337     2.9765     4.2773     4.7841     0.5415     3.5842 
   H  46    2.6563     3.6892     5.7911     6.2630     1.1538     5.0838 
   H  47    2.6637     3.6971     6.3579     6.7440     1.6817     5.7373 
   H  48    2.3704     2.7225     6.9188     6.8688     3.5105     6.7988 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1148     0.0000 
   C  21    2.7603     1.8751     0.0000 
   C  22    2.7879     1.0850     1.0850     0.0000 
   H  23    2.8781     4.4130     3.6542     4.4442     0.0000 
   H  24    1.6399     3.6330     3.6156     4.0470     1.6008     0.0000 
   H  25    3.0353     4.6219     3.8831     4.6694     0.2289     1.6710 
   H  26    1.2898     3.2916     4.0302     4.0633     3.0923     1.4964 
   H  27    0.4944     2.5660     3.2385     3.2796     2.8623     1.4256 
   H  28    2.6251     4.7305     5.1295     5.3786     2.9142     1.6375 
   H  29    2.0179     4.0691     4.6879     4.8058     3.1099     1.5730 
   H  30    3.2937     4.2212     2.9537     3.9342     1.3044     2.5728 
   H  31    3.0679     4.3814     3.4116     4.2863     0.5194     1.9991 
   H  32    3.5985     5.2274     4.4529     5.2649     0.8233     2.1310 
   H  33    4.2642     6.0021     5.2819     6.0820     1.6390     2.6884 
   H  34    3.0774     3.1508     1.5080     2.5773     2.5920     3.1848 
   H  35    3.2970     3.7866     2.2820     3.3276     2.0306     2.9879 
   H  36    4.6430     6.5312     5.9885     6.7193     2.3436     3.0059 
   H  37    4.6443     6.6533     6.3381     6.9684     2.8012     3.0265 
   H  38    0.5272     1.6817     2.6563     2.4872     3.3598     2.1671 
   H  39    1.3252     1.1539     2.6638     2.1702     4.1003     2.9651 
   H  40    3.5863     5.7001     5.8721     6.2542     3.0133     2.2565 
   H  41    3.3858     5.4730     5.9260     6.1574     3.5416     2.4104 
   H  42    2.5157     4.6140     5.0586     5.2814     2.9607     1.6192 
   H  43    0.6200     2.6799     3.0263     3.2375     2.3547     1.0205 
   H  44    0.6200     2.4637     3.3506     3.2734     3.2242     1.7727 
   H  45    0.6199     1.5913     2.6171     2.4150     3.4337     2.2596 
   H  46    2.1209     0.6200     2.4873     1.6818     4.7095     3.7383 
   H  47    2.7120     0.6199     2.1701     1.1539     5.0137     4.2511 
   H  48    4.1755     2.9665     1.4157     1.8988     4.7043     4.9449 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.1672     0.0000 
   H  27    2.9894     0.7971     0.0000 
   H  28    2.8747     1.5278     2.1653     0.0000 
   H  29    3.1285     0.7846     1.5278     0.7971     0.0000 
   H  30    1.4666     3.9300     3.4659     4.1001     4.1454     0.0000 
   H  31    0.6683     3.4573     3.1293     3.4084     3.5517     0.7983 
   H  32    0.6059     3.6041     3.5129     3.0749     3.4560     1.8232 
   H  33    1.4127     4.0711     4.1121     3.2418     3.7756     2.5979 
   H  34    2.8082     4.1327     3.4432     4.8214     4.6051     1.5715 
   H  35    2.2237     4.1678     3.5759     4.6019     4.5179     0.8296 
   H  36    2.1163     4.2101     4.4079     3.1005     3.7640     3.4278 
   H  37    2.5904     3.9911     4.3335     2.6771     3.4236     4.0124 
   H  38    3.5272     1.6127     0.8971     3.0592     2.3876     3.6599 
   H  39    4.2789     2.2688     1.6542     3.7749     3.0528     4.2603 
   H  40    2.8942     2.5979     3.1630     1.0878     1.8848     4.3078 
   H  41    3.4664     2.2036     2.9109     0.7967     1.4196     4.7838 
   H  42    2.9324     1.3883     2.0481     0.1546     0.6451     4.1219 
   H  43    2.4912     1.0966     0.5206     2.1454     1.6650     2.9537 
   H  44    3.3512     0.8309     0.3620     2.3275     1.6143     3.8021 
   H  45    3.6038     1.7009     0.9933     3.1540     2.4780     3.7068 
   H  46    4.9060     3.1413     2.5025     4.6428     3.9255     4.6610 
   H  47    5.2254     3.8448     3.1472     5.3114     4.6278     4.7561 
   H  48    4.9275     5.4453     4.6541     6.5055     6.0941     3.7160 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.0878     0.0000 
   H  33    1.9060     0.8294     0.0000 
   H  34    2.2090     3.2968     4.1108     0.0000 
   H  35    1.5716     2.6385     3.4250     0.7982     0.0000 
   H  36    2.6951     1.6106     0.8638     4.9016     4.2479     0.0000 
   H  37    3.2340     2.2067     1.6106     5.3923     4.8053     0.8294 
   H  38    3.5111     4.1007     4.7817     3.2327     3.5623     5.1700 
   H  39    4.2055     4.8632     5.5633     3.5781     4.0394     5.9668 
   H  40    3.5325     2.8727     2.7530     5.3203     4.9499     2.3548 
   H  41    4.0532     3.5602     3.5581     5.5930     5.3351     3.2230 
   H  42    3.4469     3.1585     3.3553     4.7943     4.6000     3.2376 
   H  43    2.6096     3.0318     3.6676     3.0363     3.1031     4.0253 
   H  44    3.4862     3.8722     4.4611     3.6902     3.8738     4.7332 
   H  45    3.5753     4.1802     4.8666     3.2389     3.5888     5.2612 
   H  46    4.7380     5.5056     6.2475     3.7027     4.2946     6.7121 
   H  47    4.9616     5.8313     6.6121     3.5766     4.2637     7.1494 
   H  48    4.3549     5.4411     6.2602     2.1535     2.9031     7.0376 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.1662     0.0000 
   H  39    5.9613     0.7982     0.0000 
   H  40    1.7483     4.0586     4.8061     0.0000 
   H  41    2.6212     3.7926     4.4723     0.8768     0.0000 
   H  42    2.8273     2.9384     3.6443     1.2400     0.8768     0.0000 
   H  43    4.0277     1.1469     1.9451     3.0373     2.9329     2.0566 
   H  44    4.6246     0.7932     1.4478     3.3685     3.0308     2.1966 
   H  45    5.2615     0.0971     0.7057     4.1553     3.8851     3.0325 
   H  46    6.7595     1.6134     0.8728     5.6643     5.3449     4.5139 
   H  47    7.2727     2.2523     1.6134     6.2976     6.0407     5.1905 
   H  48    7.4842     4.0488     3.9527     7.1912     7.3018     6.4422 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2399     0.8768     0.0000 
   H  46    2.7326     2.3178     1.5162     0.0000 
   H  47    3.2896     3.0140     2.1580     0.7983     0.0000 
   H  48    4.4295     4.7617     4.0023     3.5762     3.0128     0.0000 




ATOMIC CHARGES
   O   1   -0.2968201585
   O   2   -0.5034134324
   O   3   -0.2888301760
   C   4   -0.0334050223
   C   5   -0.0286602058
   C   6   -0.0254413415
   C   7    0.0292767073
   C   8   -0.0037775910
   C   9   -0.0482715171
   C  10   -0.0403627868
   C  11   -0.0458172625
   C  12   -0.0423647117
   C  13   -0.0185218186
   C  14   -0.0271127941
   C  15    0.1394711279
   C  16    0.0066670367
   C  17   -0.0364105717
   C  18   -0.0525647197
   C  19   -0.0554424093
   C  20    0.0143129082
   C  21    0.1589174447
   C  22    0.1970685052
   H  23    0.0306740396
   H  24    0.0311874024
   H  25    0.0312943465
   H  26    0.0268562851
   H  27    0.0268562851
   H  28    0.0274726541
   H  29    0.0274726541
   H  30    0.0271150847
   H  31    0.0271150847
   H  32    0.0272290466
   H  33    0.0272290466
   H  34    0.0311490624
   H  35    0.0311490624
   H  36    0.0341805683
   H  37    0.0341805683
   H  38    0.0277788621
   H  39    0.0277788621
   H  40    0.0239176148
   H  41    0.0239176148
   H  42    0.0239176148
   H  43    0.0238217962
   H  44    0.0238217962
   H  45    0.0238217962
   H  46    0.0346383845
   H  47    0.0346383845
   H  48    0.2922888715


BOND ANGLES
  21    2   48   C2   O2   HO    119.999
   5    4    6   C3   C3   C3    120.001
   5    4   11   C3   C3   C3    120.878
   5    4   23   C3   C3   HC    179.562
   6    4   11   C3   C3   C3    119.121
   6    4   23   C3   C3   HC     59.561
  11    4   23   C3   C3   HC     59.560
   4    5    8   C3   C3   C3    120.883
   4    5    9   C3   C3   C3    119.998
   4    5   24   C3   C3   HC     59.995
   8    5    9   C3   C3   C3    119.119
   8    5   24   C3   C3   HC    179.122
   9    5   24   C3   C3   HC     60.003
   4    6    7   C3   C3   C3    120.001
   4    6   12   C3   C3   C3    132.149
   4    6   25   C3   C3   HC     66.071
   7    6   12   C3   C3   C3    107.850
   7    6   25   C3   C3   HC    173.929
  12    6   25   C3   C3   HC     66.079
   6    7   10   C3   C3   C3    120.001
   6    7   15   C3   C3   C2    107.850
   6    7   18   C3   C3   C3    179.974
  10    7   15   C3   C3   C2    132.149
  10    7   18   C3   C3   C3     59.999
  15    7   18   C2   C3   C3     72.150
   5    8   13   C3   C3   C2    119.559
   5    8   17   C3   C3   C3    119.554
   5    8   19   C3   C3   C3     60.440
  13    8   17   C2   C3   C3    120.887
  13    8   19   C2   C3   C3    179.974
  17    8   19   C3   C3   C3     59.114
   5    9   10   C3   C3   C3    119.998
   5    9   26   C3   C3   HC    160.004
   5    9   27   C3   C3   HC     79.997
  10    9   26   C3   C3   HC     79.998
  10    9   27   C3   C3   HC    160.005
  26    9   27   HC   C3   HC     80.007
   7   10    9   C3   C3   C3    120.001
   7   10   28   C3   C3   HC     80.000
   7   10   29   C3   C3   HC    160.009
   9   10   28   C3   C3   HC    159.999
   9   10   29   C3   C3   HC     79.990
  28   10   29   HC   C3   HC     80.009
   4   11   14   C3   C3   C3    119.565
   4   11   30   C3   C3   HC    160.285
   4   11   31   C3   C3   HC     80.145
  14   11   30   C3   C3   HC     80.150
  14   11   31   C3   C3   HC    160.291
  30   11   31   HC   C3   HC     80.140
   6   12   16   C3   C3   C3    108.101
   6   12   32   C3   C3   HC     83.972
   6   12   33   C3   C3   HC    167.927
  16   12   32   C3   C3   HC    167.927
  16   12   33   C3   C3   HC     83.971
  32   12   33   HC   C3   HC     83.956
   8   13   14   C3   C2   C3    119.559
   8   13   21   C3   C2   C2    120.881
  14   13   21   C3   C2   C2    119.560
  11   14   13   C3   C3   C2    119.556
  11   14   34   C3   C3   HC    160.301
  11   14   35   C3   C3   HC     80.155
  13   14   34   C2   C3   HC     80.142
  13   14   35   C2   C3   HC    160.288
  34   14   35   HC   C3   HC     80.146
   1   15    7   O2   C2   C3    125.951
   1   15   16   O2   C2   C3    125.947
   7   15   16   C3   C2   C3    108.101
  12   16   15   C3   C3   C2    108.098
  12   16   36   C3   C3   HC     83.971
  12   16   37   C3   C3   HC    167.931
  15   16   36   C2   C3   HC    167.931
  15   16   37   C2   C3   HC     83.971
  36   16   37   HC   C3   HC     83.959
   8   17   20   C3   C3   C3    119.559
   8   17   38   C3   C3   HC     80.152
   8   17   39   C3   C3   HC    160.291
  20   17   38   C3   C3   HC    160.289
  20   17   39   C3   C3   HC     80.150
  38   17   39   HC   C3   HC     80.139
   7   18   40   C3   C3   HC     90.000
   7   18   41   C3   C3   HC    179.974
   7   18   42   C3   C3   HC     90.000
  40   18   41   HC   C3   HC     90.000
  40   18   42   HC   C3   HC    179.974
  41   18   42   HC   C3   HC     90.000
   8   19   43   C3   C3   HC     89.998
   8   19   44   C3   C3   HC    179.974
   8   19   45   C3   C3   HC     90.002
  43   19   44   HC   C3   HC     90.000
  43   19   45   HC   C3   HC    179.974
  44   19   45   HC   C3   HC     90.000
  17   20   22   C3   C3   C2    119.552
  17   20   46   C3   C3   HC     80.145
  17   20   47   C3   C3   HC    160.300
  22   20   46   C2   C3   HC    160.303
  22   20   47   C2   C3   HC     80.148
  46   20   47   HC   C3   HC     80.155
   2   21   13   O2   C2   C2    120.223
   2   21   22   O2   C2   C2    120.219
  13   21   22   C2   C2   C2    119.558
   3   22   20   O2   C2   C3    120.213
   3   22   21   O2   C2   C2    120.224
  20   22   21   C3   C2   C2    119.563


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


CHIRAL ATOMS
  13   21   22   20      0.026
  13   21   22   20      0.026
  13   21   22   20      0.026
  13   21   22   20      0.026
  13   21   22   20      0.026