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11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione ID: AN-45959
CAS:564-33-0
Supplier:AN PharmaTech Co Ltd

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SMILES:OC1C2C(C3C(C1)(C(=O)CC3)C)CCC1=CC(=O)CCC21C	222793
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    3.9283     0.0000 
   O   3    4.5201     7.9233     0.0000 
   C   4    2.6458     3.4782     4.7859     0.0000 
   C   5    1.7320     3.7443     4.1971     1.0001     0.0000 
   C   6    3.0000     2.5818     5.7704     1.0000     1.7321     0.0000 
   C   7    2.6458     1.7763     6.1970     1.7320     2.0000     1.0000 
   C   8    2.0074     4.7782     3.1554     1.7761     1.0417     2.6903 
   C   9    1.0000     3.2419     4.7666     1.7321     1.0000     2.0000 
   C  10    1.7321     2.2532     5.7545     2.0000     1.7321     1.7320 
   C  11    3.5081     4.3421     4.5717     1.0416     1.7760     1.7603 
   C  12    3.9774     2.5788     6.5758     1.8227     2.6956     0.9941 
   C  13    3.0489     5.4528     2.7889     2.0694     1.8002     3.0693 
   C  14    3.5497     1.0000     7.1733     2.5575     2.9792     1.6117 
   C  15    3.6691     5.2660     3.6451     1.8002     2.0694     2.7088 
   C  16    4.2473     1.7763     7.3784     2.5961     3.3000     1.6094 
   C  17    1.7390     5.3028     2.7889     2.7597     1.8377     3.5694 
   C  18    2.6458     1.2825     6.7459     2.6457     2.6458     2.0000 
   C  19    1.0076     4.2717     3.7537     2.0282     1.0282     2.6802 
   C  20    2.7505     6.3849     1.8081     3.6509     2.8242     4.5413 
   C  21    3.7312     6.5116     1.8082     3.1543     2.7996     4.1543 
   C  22    3.6126     6.9249     1.0001     3.8083     3.1970     4.7851 
   H  23    3.4585     3.4630     5.3869     0.8500     1.8500     0.9281 
   H  24    1.9294     2.9025     5.0471     0.9341     0.8501     1.0828 
   H  25    3.5673     3.3129     5.6143     1.0164     2.0085     0.8501 
   H  26    0.9341     3.0163     5.3509     2.5045     1.8500     2.5343 
   H  27    2.1829     1.7470     6.3624     2.5068     2.3451     2.0295 
   H  28    1.4155     2.5370     5.7675     2.5068     2.0295     2.3451 
   H  29    4.1212     4.7672     4.7617     1.6387     2.3902     2.2140 
   H  30    3.7575     3.9743     5.1902     1.1174     2.0634     1.4463 
   H  31    4.0584     3.1769     6.2017     1.6048     2.5791     1.1150 
   H  32    4.5967     2.8781     7.0255     2.3524     3.2738     1.6056 
   H  33    4.0706     5.8839     3.2850     2.4124     2.5786     3.3288 
   H  34    4.2314     5.4586     4.0755     2.0981     2.5712     2.8771 
   H  35    4.8020     2.2907     7.6870     2.9160     3.7238     1.9925 
   H  36    4.6260     1.5282     7.9576     3.1878     3.8335     2.1908 
   H  37    1.1266     4.7447     3.4089     2.5128     1.5216     3.2038 
   H  38    1.6657     5.4907     2.9620     3.2627     2.2911     3.9954 
   H  39    3.2567     0.6861     7.2512     2.9083     3.0875     2.0939 
   H  40    2.8292     1.3088     7.1356     3.2380     3.1408     2.6200 
   H  41    2.0403     1.8942     6.2613     2.5121     2.2884     2.0939 
   H  42    1.1680     3.7180     4.2274     1.5151     0.5640     2.0727 
   H  43    0.3882     4.0508     4.2021     2.3901     1.4299     2.8555 
   H  44    1.1978     4.8414     3.3284     2.5884     1.6016     3.2922 
   H  45    2.5353     6.3499     2.2686     3.9040     2.9914     4.7227 
   H  46    3.2705     6.9832     1.5038     4.2630     3.4441     5.1602 
   H  47    4.3317     6.9398     1.9286     3.5076     3.2886     4.4975 
   H  48    0.6200     3.8574     5.0220     3.1408     2.2901     3.3533 

              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    1.6118     3.5940     2.9792     2.5576     2.1808     0.0000 
   C  13    3.6767     1.0416     2.7088     3.5322     1.8001     3.8053 
   C  14    0.9941     4.0197     2.6956     1.8227     3.3656     1.6095 
   C  15    3.5322     1.8001     3.0693     3.6767     1.0416     3.2206 
   C  16    1.6094     4.2917     3.3000     2.5961     3.1355     0.9941 
   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     2.4915 
   C  19    2.6827     1.0000     1.0349     2.0350     2.7062     3.6684 
   C  20    4.7502     1.8750     3.1493     4.1488     3.8199     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    1.9236     2.5490     2.5023     2.5298     0.9540     1.2365 
   H  24    1.1500     1.8917     0.9341     1.0828     1.9719     2.0747 
   H  25    1.8475     2.7529     2.5932     2.5326     1.1697     1.0126 
   H  26    1.9294     2.5265     0.8500     0.9341     3.5043     3.4375 
   H  27    1.0812     3.2997     1.5968     0.6199     3.5371     2.6825 
   H  28    1.5968     2.8385     1.0812     0.6200     3.5408     3.1756 
   H  29    3.1852     2.5786     3.3101     3.6295     0.6200     2.4067 
   H  30    2.4380     2.5712     2.8478     2.9921     0.6200     1.6329 
   H  31    1.9966     3.3572     3.0651     2.8394     1.6841     0.6200 
   H  32    2.1923     4.1271     3.5980     3.1606     2.5112     0.6200 
   H  33    4.1438     2.0981     3.5693     4.2428     1.6387     3.8180 
   H  34    3.7897     2.4124     3.5631     4.0707     1.1174     3.2039 
   H  35    2.1908     4.6705     3.8335     3.1879     3.2735     1.1149 
   H  36    1.9925     4.8460     3.7238     2.9160     3.7553     1.6057 
   H  37    3.1964     1.1539     1.5058     2.4937     3.0992     4.1897 
   H  38    3.9855     1.6817     2.2739     3.2386     3.7408     4.9771 
   H  39    1.1766     4.1141     2.5559     1.5679     3.8345     2.3278 
   H  40    1.6200     4.0937     2.3716     1.4158     4.2474     3.0740 
   H  41    1.1766     3.2208     1.4956     0.5572     3.5490     2.7866 
   H  42    2.0784     1.1766     0.5844     1.5305     2.3401     3.0650 
   H  43    2.6320     1.6200     0.9046     1.8055     3.1959     3.8467 
   H  44    3.2928     1.1766     1.6029     2.5900     3.1527     4.2765 
   H  45    4.8036     2.1701     3.1176     4.0967     4.2106     5.6830 
   H  46    5.3640     2.4872     3.7425     4.7394     4.3868     6.0805 
   H  47    5.1637     2.4032     4.1535     5.0176     2.9756     5.1322 
   H  48    2.8292     2.6273     1.4158     1.8397     4.0574     4.2944 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5907     0.0000 
   C  15    1.0416     4.3177     0.0000 
   C  16    4.6549     0.9940     4.1648     0.0000 
   C  17    1.8500     4.6843     2.7996     5.1179     0.0000 
   C  18    4.4289     1.1742     4.4288     2.1425     4.0634     0.0000 
   C  19    2.0417     3.6714     2.7114     4.1642     1.0312     3.0349 
   C  20    2.1555     5.7443     3.1971     6.1240     1.0850     5.1484 
   C  21    1.0850     5.6671     1.8377     5.7373     2.1555     5.4453 
   C  22    1.8750     6.1739     2.8242     6.3944     1.8750     5.7550 
   H  23    2.6006     2.4694     1.9877     2.1814     3.5781     2.9221 
   H  24    2.5751     2.1320     2.6052     2.5268     2.5992     1.8634 
   H  25    2.8288     2.3142     2.2082     1.9706     3.7685     2.8467 
   H  26    3.5203     2.7332     3.9193     3.5302     2.5667     1.7386 
   H  27    4.1446     1.5645     4.2421     2.4828     3.6464     0.4682 
   H  28    3.7860     2.3102     4.0730     3.1597     2.9979     1.2648 
   H  29    2.0981     3.7725     1.1173     3.3981     3.6571     4.1701 
   H  30    2.4124     2.9776     1.6387     2.6163     3.6437     3.4346 
   H  31    3.4131     2.1908     2.7209     1.6057     4.3641     2.9547 
   H  32    4.2380     1.9925     3.5442     1.1150     5.0969     3.0057 
   H  33    1.1173     4.9376     0.6200     4.7729     2.9664     5.0261 
   H  34    1.6387     4.4786     0.6200     4.1871     3.4195     4.7377 
   H  35    4.9200     1.6057     4.3151     0.6201     5.5597     2.7621 
   H  36    5.2540     1.1149     4.7835     0.6200     5.6253     2.2673 
   H  37    2.1344     4.1805     2.9530     4.6906     0.6200     3.4884 
   H  38    2.4640     4.9644     3.4193     5.4887     0.6200     4.2197 
   H  39    4.8255     0.7680     4.7081     1.7543     4.6175     0.6200 
   H  40    4.9396     1.6203     5.0045     2.6143     4.3937     0.6200 
   H  41    4.0882     1.7136     4.2227     2.6214     3.5314     0.6200 
   H  42    2.1337     3.0711     2.5714     3.5442     1.6132     2.5185 
   H  43    2.6617     3.5809     3.3023     4.2043     1.4132     2.7751 
   H  44    2.1337     4.2773     2.9765     4.7841     0.5415     3.5842 
   H  45    2.6562     5.7911     3.6891     6.2630     1.1538     5.0839 
   H  46    2.6637     6.3579     3.6971     6.7440     1.6817     5.7373 
   H  47    1.4962     6.0579     1.9464     6.0414     2.7754     5.9245 
   H  48    3.6689     3.6369     4.2747     4.4344     2.2798     2.6009 

              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     1.8750     0.0000 
   C  22    2.7879     1.0849     1.0850     0.0000 
   H  23    2.8781     4.4130     3.6542     4.4442     0.0000 
   H  24    1.6399     3.6331     3.6156     4.0470     1.6009     0.0000 
   H  25    3.0353     4.6219     3.8831     4.6694     0.2289     1.6711 
   H  26    1.6295     3.6250     4.3616     4.4045     3.2011     1.6039 
   H  27    2.6251     4.7306     5.1295     5.3786     2.9143     1.6375 
   H  28    2.0179     4.0692     4.6879     4.8058     3.1099     1.5730 
   H  29    3.2937     4.2212     2.9537     3.9342     1.3043     2.5728 
   H  30    3.0680     4.3814     3.4116     4.2863     0.5194     1.9992 
   H  31    3.5985     5.2274     4.4529     5.2649     0.8233     2.1310 
   H  32    4.2642     6.0021     5.2819     6.0820     1.6390     2.6884 
   H  33    3.0775     3.1508     1.5080     2.5774     2.5920     3.1849 
   H  34    3.2970     3.7865     2.2820     3.3276     2.0305     2.9879 
   H  35    4.6431     6.5312     5.9884     6.7192     2.3436     3.0059 
   H  36    4.6443     6.6534     6.3381     6.9684     2.8013     3.0265 
   H  37    0.5272     1.6818     2.6563     2.4872     3.3598     2.1671 
   H  38    1.3252     1.1539     2.6637     2.1701     4.1003     2.9651 
   H  39    3.5863     5.7001     5.8721     6.2542     3.0134     2.2565 
   H  40    3.3858     5.4731     5.9260     6.1574     3.5417     2.4104 
   H  41    2.5157     4.6141     5.0586     5.2814     2.9608     1.6192 
   H  42    0.6200     2.6799     3.0263     3.2375     2.3548     1.0205 
   H  43    0.6200     2.4638     3.3506     3.2734     3.2242     1.7727 
   H  44    0.6199     1.5913     2.6171     2.4150     3.4337     2.2596 
   H  45    2.1210     0.6200     2.4872     1.6817     4.7095     3.7383 
   H  46    2.7120     0.6199     2.1701     1.1539     5.0137     4.2511 
   H  47    3.3485     2.4336     0.6200     1.4963     3.8965     4.0710 
   H  48    1.6273     3.2239     4.3322     4.1502     3.9174     2.3324 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.2534     0.0000 
   H  27    2.8748     1.2708     0.0000 
   H  28    3.1286     0.4839     0.7971     0.0000 
   H  29    1.4665     4.1215     4.1001     4.1454     0.0000 
   H  30    0.6683     3.5996     3.4085     3.5518     0.7982     0.0000 
   H  31    0.6059     3.6468     3.0749     3.4560     1.8232     1.0879 
   H  32    1.4128     4.0512     3.2418     3.7756     2.5979     1.9061 
   H  33    2.8082     4.4147     4.8215     4.6052     1.5715     2.2090 
   H  34    2.2236     4.4090     4.6019     4.5179     0.8296     1.5715 
   H  35    2.1163     4.1199     3.1006     3.7640     3.4277     2.6951 
   H  36    2.5905     3.8385     2.6771     3.4236     4.0124     3.2340 
   H  37    3.5272     1.9492     3.0592     2.3876     3.6599     3.5112 
   H  38    4.2789     2.5839     3.7750     3.0529     4.2602     4.2055 
   H  39    2.8943     2.3569     1.0878     1.8848     4.3078     3.5326 
   H  40    3.4665     1.8955     0.7967     1.4196     4.7838     4.0533 
   H  41    2.9325     1.1222     0.1546     0.6451     4.1219     3.4470 
   H  42    2.4913     1.3907     2.1454     1.6650     2.9537     2.6097 
   H  43    3.3513     1.1613     2.3275     1.6143     3.8021     3.4862 
   H  44    3.6039     2.0360     3.1540     2.4780     3.7068     3.5753 
   H  45    4.9060     3.4565     4.6428     3.9255     4.6610     4.7380 
   H  46    5.2254     4.1715     5.3114     4.6278     4.7561     4.9616 
   H  47    4.1229     4.9290     5.6331     5.2346     3.0108     3.5834 
   H  48    4.0023     0.9071     2.1355     1.3414     4.6754     4.2581 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8294     0.0000 
   H  33    3.2969     4.1108     0.0000 
   H  34    2.6385     3.4250     0.7982     0.0000 
   H  35    1.6106     0.8637     4.9016     4.2478     0.0000 
   H  36    2.2067     1.6106     5.3924     4.8053     0.8295     0.0000 
   H  37    4.1007     4.7817     3.2328     3.5623     5.1700     5.1662 
   H  38    4.8632     5.5632     3.5781     4.0393     5.9668     5.9613 
   H  39    2.8727     2.7530     5.3204     4.9499     2.3548     1.7483 
   H  40    3.5602     3.5581     5.5931     5.3351     3.2231     2.6212 
   H  41    3.1585     3.3553     4.7944     4.6000     3.2376     2.8273 
   H  42    3.0318     3.6676     3.0364     3.1031     4.0253     4.0277 
   H  43    3.8722     4.4611     3.6903     3.8738     4.7333     4.6246 
   H  44    4.1802     4.8666     3.2390     3.5888     5.2612     5.2615 
   H  45    5.5055     6.2475     3.7027     4.2946     6.7121     6.7595 
   H  46    5.8313     6.6121     3.5766     4.2637     7.1494     7.2727 
   H  47    4.6598     5.4863     1.4482     2.2429     6.2391     6.6532 
   H  48    4.4493     4.9127     4.6872     4.8271     5.0197     4.7445 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7982     0.0000 
   H  39    4.0586     4.8062     0.0000 
   H  40    3.7926     4.4723     0.8768     0.0000 
   H  41    2.9384     3.6444     1.2400     0.8768     0.0000 
   H  42    1.1469     1.9451     3.0373     2.9329     2.0566     0.0000 
   H  43    0.7932     1.4478     3.3685     3.0308     2.1966     0.8768 
   H  44    0.0971     0.7057     4.1553     3.8851     3.0325     1.2399 
   H  45    1.6134     0.8728     5.6643     5.3449     4.5140     2.7326 
   H  46    2.2523     1.6134     6.2976     6.0407     5.1905     3.2896 
   H  47    3.2695     3.2790     6.3188     6.4292     5.5715     3.5697 
   H  48    1.6924     2.0858     3.2203     2.6458     1.9817     1.7330 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    2.3178     1.5163     0.0000 
   H  46    3.0140     2.1580     0.7982     0.0000 
   H  47    3.9482     3.2329     3.0528     2.6446     0.0000 
   H  48    1.0074     1.7498     2.9206     3.6946     4.9374     0.0000 




ATOMIC CHARGES
   O   1   -0.3914454902
   O   2   -0.2968189998
   O   3   -0.2926821137
   C   4   -0.0310628079
   C   5   -0.0027349467
   C   6   -0.0252775381
   C   7    0.0316015018
   C   8   -0.0048633183
   C   9    0.0599977172
   C  10   -0.0141792874
   C  11   -0.0458506126
   C  12   -0.0423625294
   C  13   -0.0599799120
   C  14    0.1395545978
   C  15   -0.0305463512
   C  16    0.0066682273
   C  17   -0.0365685878
   C  18   -0.0524819388
   C  19   -0.0554759398
   C  20    0.0106580147
   C  21   -0.0194483207
   C  22    0.1560985231
   H  23    0.0307546718
   H  24    0.0336786811
   H  25    0.0312964450
   H  26    0.0596478836
   H  27    0.0299554788
   H  28    0.0299554788
   H  29    0.0271146866
   H  30    0.0271146866
   H  31    0.0272290551
   H  32    0.0272290551
   H  33    0.0310354221
   H  34    0.0310354221
   H  35    0.0341805730
   H  36    0.0341805730
   H  37    0.0277768981
   H  38    0.0277768981
   H  39    0.0239186618
   H  40    0.0239186618
   H  41    0.0239186618
   H  42    0.0238213971
   H  43    0.0238213971
   H  44    0.0238213971
   H  45    0.0345148927
   H  46    0.0345148927
   H  47    0.0651991175
   H  48    0.2097891238


BOND ANGLES
   9    1   48   C3   O3   HO    120.001
   5    4    6   C3   C3   C3    120.001
   5    4   11   C3   C3   C3    120.878
   5    4   23   C3   C3   HC    179.568
   6    4   11   C3   C3   C3    119.121
   6    4   23   C3   C3   HC     59.567
  11    4   23   C3   C3   HC     59.554
   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    132.144
   4    6   25   C3   C3   HC     66.070
   7    6   12   C3   C3   C3    107.855
   7    6   25   C3   C3   HC    173.929
  12    6   25   C3   C3   HC     66.074
   6    7   10   C3   C3   C3    120.001
   6    7   14   C3   C3   C2    107.850
   6    7   18   C3   C3   C3    179.974
  10    7   14   C3   C3   C2    132.149
  10    7   18   C3   C3   C3     59.999
  14    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
   1    9    5   O3   C3   C3    120.001
   1    9   10   O3   C3   C3    120.001
   1    9   26   O3   C3   HC     59.999
   5    9   10   C3   C3   C3    119.998
   5    9   26   C3   C3   HC    179.974
  10    9   26   C3   C3   HC     60.002
   7   10    9   C3   C3   C3    120.001
   7   10   27   C3   C3   HC     80.000
   7   10   28   C3   C3   HC    160.009
   9   10   27   C3   C3   HC    159.999
   9   10   28   C3   C3   HC     79.990
  27   10   28   HC   C3   HC     80.009
   4   11   15   C3   C3   C3    119.565
   4   11   29   C3   C3   HC    160.285
   4   11   30   C3   C3   HC     80.154
  15   11   29   C3   C3   HC     80.150
  15   11   30   C3   C3   HC    160.281
  29   11   30   HC   C3   HC     80.131
   6   12   16   C3   C3   C3    108.092
   6   12   31   C3   C3   HC     83.974
   6   12   32   C3   C3   HC    167.941
  16   12   31   C3   C3   HC    167.934
  16   12   32   C3   C3   HC     83.967
  31   12   32   HC   C3   HC     83.967
   8   13   15   C3   C2   C3    119.559
   8   13   21   C3   C2   C2    120.881
  15   13   21   C3   C2   C2    119.560
   2   14    7   O2   C2   C3    125.951
   2   14   16   O2   C2   C3    125.947
   7   14   16   C3   C2   C3    108.101
  11   15   13   C3   C3   C2    119.556
  11   15   33   C3   C3   HC    160.295
  11   15   34   C3   C3   HC     80.155
  13   15   33   C2   C3   HC     80.148
  13   15   34   C2   C3   HC    160.288
  33   15   34   HC   C3   HC     80.140
  12   16   14   C3   C3   C2    108.101
  12   16   35   C3   C3   HC     83.961
  12   16   36   C3   C3   HC    167.927
  14   16   35   C2   C3   HC    167.938
  14   16   36   C2   C3   HC     83.971
  35   16   36   HC   C3   HC     83.966
   8   17   20   C3   C3   C3    119.554
   8   17   37   C3   C3   HC     80.152
   8   17   38   C3   C3   HC    160.297
  20   17   37   C3   C3   HC    160.293
  20   17   38   C3   C3   HC     80.149
  37   17   38   HC   C3   HC     80.145
   7   18   39   C3   C3   HC     90.000
   7   18   40   C3   C3   HC    179.974
   7   18   41   C3   C3   HC     90.000
  39   18   40   HC   C3   HC     90.000
  39   18   41   HC   C3   HC    179.974
  40   18   41   HC   C3   HC     90.000
   8   19   42   C3   C3   HC     89.998
   8   19   43   C3   C3   HC    179.974
   8   19   44   C3   C3   HC     90.002
  42   19   43   HC   C3   HC     90.000
  42   19   44   HC   C3   HC    179.974
  43   19   44   HC   C3   HC     90.000
  17   20   22   C3   C3   C2    119.557
  17   20   45   C3   C3   HC     80.140
  17   20   46   C3   C3   HC    160.286
  22   20   45   C2   C3   HC    160.303
  22   20   46   C2   C3   HC     80.157
  45   20   46   HC   C3   HC     80.146
  13   21   22   C2   C2   C2    119.558
  13   21   47   C2   C2   HC    120.219
  22   21   47   C2   C2   HC    120.223
   3   22   20   O2   C2   C3    120.218
   3   22   21   O2   C2   C2    120.219
  20   22   21   C3   C2   C2    119.563


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


CHIRAL ATOMS
  47   21   22   20    179.974
  47   21   22   20    179.974
  47   21   22   20    179.974
  47   21   22   20    179.974
  47   21   22   20    179.974
  47   21   22   20    179.974