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Boldenone 17-acetate
Boldenone 17-acetate ID: API-45583
CAS:2363-59-9
Supplier:APIchem

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SMILES:O([C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)CC1)C)C(=O)C	ChemMol.com
FORMULA: C21H28O3
MASS: 328.4452
EXACT MASS: 328.2038448
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9232     0.0000 
   O   3    1.7320     9.1125     0.0000 
   C   4    2.5818     5.7704     3.3730     0.0000 
   C   5    1.7763     6.1969     2.9905     1.0000     0.0000 
   C   6    3.4782     4.7858     4.3730     1.0000     1.7320     0.0000 
   C   7    3.7443     4.1970     4.9432     1.7321     2.0000     1.0001 
   C   8    2.2532     5.7544     3.7755     1.7320     1.0000     2.0000 
   C   9    1.0000     7.1733     2.0000     1.6117     0.9941     2.5575 
   C  10    3.2419     4.7665     4.6905     2.0000     1.7321     1.7321 
   C  11    2.5787     6.5758     2.8139     0.9941     1.6117     1.8227 
   C  12    4.7782     3.1554     5.9747     2.6903     3.0416     1.7761 
   C  13    1.7763     7.3784     1.8352     1.6094     1.6094     2.5961 
   C  14    4.3421     4.5717     4.9705     1.7603     2.6799     1.0416 
   C  15    1.2825     6.7459     2.9169     2.0000     1.0000     2.6457 
   C  16    5.2660     3.6451     5.9976     2.7088     3.5322     1.8002 
   C  17    5.4528     2.7889     6.4424     3.0693     3.6767     2.0694 
   C  18    4.2717     3.7536     5.6713     2.6802     2.6827     2.0282 
   C  19    5.3028     2.7889     6.6816     3.5694     3.6913     2.7597 
   C  20    6.5116     1.8082     7.5273     4.1543     4.7386     3.1543 
   C  21    6.3848     1.8081     7.7358     4.5413     4.7502     3.6509 
   C  22    6.9249     1.0000     8.1174     4.7851     5.1969     3.8083 
   C  23    1.0000     8.8639     1.0000     3.3251     2.6708     4.2883 
   C  24    1.7320     9.6378     1.7320     4.2572     3.5071     5.1909 
   H  25    3.3128     5.6143     3.8053     0.8500     1.8474     1.0163 
   H  26    3.4629     5.3869     4.0164     0.9280     1.9235     0.8499 
   H  27    2.9025     5.0470     4.1076     1.0828     1.1500     0.9341 
   H  28    1.7470     6.3624     3.3805     2.0295     1.0812     2.5068 
   H  29    2.5370     5.7674     4.1758     2.3451     1.5968     2.5068 
   H  30    0.9061     7.0174     2.3947     1.8168     0.9014     2.6317 
   H  31    3.2709     5.0108     4.8492     2.5068     2.0295     2.3451 
   H  32    3.8490     4.2398     5.3104     2.5069     2.3452     2.0296 
   H  33    3.1769     6.2017     3.4026     1.1150     1.9966     1.6048 
   H  34    2.8781     7.0255     2.7294     1.6056     2.1923     2.3524 
   H  35    2.2906     7.6870     1.8697     1.9925     2.1908     2.9160 
   H  36    1.5282     7.9576     1.2152     2.1908     1.9925     3.1878 
   H  37    4.7672     4.7617     5.2188     2.2140     3.1852     1.6387 
   H  38    3.9742     5.1902     4.4457     1.4462     2.4379     1.1173 
   H  39    0.6861     7.2511     2.3006     2.0939     1.1766     2.9083 
   H  40    1.3088     7.1355     3.0403     2.6200     1.6200     3.2380 
   H  41    1.8942     6.2613     3.5345     2.0939     1.1766     2.5121 
   H  42    5.8838     3.2850     6.6072     3.3287     4.1438     2.4124 
   H  43    5.4586     4.0756     6.0173     2.8771     3.7897     2.0981 
   H  44    3.7180     4.2273     5.0688     2.0727     2.0784     1.5151 
   H  45    4.0508     4.2020     5.5657     2.8555     2.6320     2.3901 
   H  46    4.8414     3.3284     6.2771     3.2922     3.2928     2.5884 
   H  47    5.0660     3.2895     6.5434     3.6209     3.5716     2.9372 
   H  48    6.9398     1.9286     7.8578     4.4975     5.1637     3.5076 
   H  49    6.7517     1.9285     8.1706     5.0525     5.1804     4.1983 
   H  50    2.1115    10.0263     1.5200     4.4939     3.8414     5.4631 
   H  51    2.2900    10.1376     2.2900     4.8487     4.0630     5.7667 
   H  52    1.5201     9.2747     2.1114     4.1014     3.2577     4.9815 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.9792     1.8227     0.0000 
   C  10    1.0000     1.0001     2.6956     0.0000 
   C  11    2.6956     2.5575     1.6094     2.9792     0.0000 
   C  12    1.0417     2.6800     4.0197     1.7604     3.5940     0.0000 
   C  13    3.3000     2.5961     0.9940     3.3000     0.9940     4.2917 
   C  14    1.7760     3.0415     3.3656     2.6902     2.1808     2.0693 
   C  15    2.6458     1.0000     1.1742     2.0000     2.4914     3.6421 
   C  16    2.0694     3.6767     4.3177     3.0693     3.2206     1.8001 
   C  17    1.8002     3.5322     4.5907     2.7088     3.8053     1.0416 
   C  18    1.0282     2.0350     3.6714     1.0349     3.6684     1.0000 
   C  19    1.8377     3.0639     4.6843     2.0646     4.5296     1.0850 
   C  20    2.7996     4.5103     5.6671     3.6103     4.8737     1.8499 
   C  21    2.8242     4.1487     5.7443     3.1492     5.4655     1.8750 
   C  22    3.1970     4.7672     6.1739     3.7858     5.6125     2.1554 
   C  23    4.6691     3.2470     1.7321     4.2281     3.0519     5.7098 
   C  24    5.4721     3.9112     2.6458     4.9112     4.0464     6.5019 
   H  25    2.0085     2.5325     2.3142     2.5932     1.0126     2.7529 
   H  26    1.8500     2.5297     2.4693     2.5022     1.2365     2.5490 
   H  27    0.8501     1.0828     2.1320     0.9341     2.0747     1.8917 
   H  28    2.3451     0.6199     1.5645     1.5968     2.6824     3.2997 
   H  29    2.0295     0.6200     2.3102     1.0812     3.1756     2.8385 
   H  30    2.8396     1.3962     0.6201     2.3611     2.0950     3.8723 
   H  31    1.5967     1.0813     2.9036     0.6200     3.4519     2.2030 
   H  32    1.0812     1.5969     3.3147     0.6200     3.5000     1.4309 
   H  33    2.5791     2.8394     2.1908     3.0651     0.6201     3.3572 
   H  34    3.2738     3.1606     1.9925     3.5980     0.6201     4.1271 
   H  35    3.7238     3.1878     1.6056     3.8335     1.1149     4.6705 
   H  36    3.8335     2.9160     1.1149     3.7238     1.6056     4.8460 
   H  37    2.3902     3.6295     3.7725     3.3101     2.4068     2.5786 
   H  38    2.0634     2.9920     2.9775     2.8477     1.6329     2.5712 
   H  39    3.0875     1.5679     0.7680     2.5559     2.3277     4.1141 
   H  40    3.1408     1.4158     1.6203     2.3716     3.0739     4.0937 
   H  41    2.2884     0.5572     1.7136     1.4956     2.7865     3.2208 
   H  42    2.5785     4.2427     4.9375     3.5692     3.8180     2.0980 
   H  43    2.5712     4.0707     4.4786     3.5631     3.2040     2.4124 
   H  44    0.5640     1.5305     3.0711     0.5844     3.0650     1.1766 
   H  45    1.4299     1.8055     3.5809     0.9046     3.8466     1.6200 
   H  46    1.6016     2.5900     4.2773     1.6029     4.2765     1.1766 
   H  47    1.9465     2.8140     4.5467     1.8532     4.6090     1.4963 
   H  48    3.2886     5.0176     6.0579     4.1535     5.1322     2.4032 
   H  49    3.3216     4.4993     6.1713     3.5131     5.9982     2.4336 
   H  50    5.8358     4.3552     2.9084     5.3496     4.1487     6.8749 
   H  51    5.9998     4.3874     3.2380     5.3847     4.6642     7.0197 
   H  52    5.1576     3.5209     2.5121     4.5157     4.0378     6.1687 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.1355     0.0000 
   C  15    2.1425     3.6421     0.0000 
   C  16    4.1648     1.0416     4.4288     0.0000 
   C  17    4.6549     1.8001     4.4289     1.0416     0.0000 
   C  18    4.1642     2.7062     3.0349     2.7114     2.0417     0.0000 
   C  19    5.1179     3.1541     4.0634     2.7996     1.8500     1.0312 
   C  20    5.7373     2.7916     5.4453     1.8377     1.0850     2.7603 
   C  21    6.1240     3.8200     5.1484     3.1972     2.1555     2.1148 
   C  22    6.3944     3.6751     5.7550     2.8242     1.8750     2.7879 
   C  23    2.0846     5.0541     2.2825     6.0329     6.3205     5.2526 
   C  24    3.0842     6.0058     2.9113     6.9630     7.1837     5.9461 
   H  25    1.9705     1.1697     2.8466     2.2082     2.8288     3.0353 
   H  26    2.1814     0.9541     2.9220     1.9877     2.6007     2.8781 
   H  27    2.5268     1.9719     1.8634     2.6052     2.5751     1.6399 
   H  28    2.4828     3.5371     0.4682     4.2421     4.1446     2.6251 
   H  29    3.1597     3.5408     1.2648     4.0730     3.7860     2.0179 
   H  30    1.6095     3.5555     0.5694     4.4311     4.5628     3.3829 
   H  31    3.6387     3.3101     1.9884     3.6572     3.2097     1.2898 
   H  32    3.8923     2.8551     2.5914     3.0207     2.4601     0.4944 
   H  33    1.6057     1.6841     2.9547     2.7209     3.4131     3.5985 
   H  34    1.1150     2.5112     3.0057     3.5442     4.2380     4.2642 
   H  35    0.6200     3.2735     2.7621     4.3151     4.9200     4.6430 
   H  36    0.6200     3.7553     2.2673     4.7835     5.2540     4.6443 
   H  37    3.3981     0.6200     4.1701     1.1173     2.0981     3.2937 
   H  38    2.6162     0.6201     3.4345     1.6387     2.4124     3.0679 
   H  39    1.7543     3.8345     0.6200     4.7081     4.8255     3.5863 
   H  40    2.6143     4.2474     0.6200     5.0045     4.9396     3.3858 
   H  41    2.6214     3.5490     0.6200     4.2227     4.0882     2.5157 
   H  42    4.7728     1.6387     5.0260     0.6199     1.1172     3.0774 
   H  43    4.1871     1.1174     4.7377     0.6200     1.6387     3.2970 
   H  44    3.5442     2.3401     2.5185     2.5714     2.1337     0.6200 
   H  45    4.2043     3.1959     2.7751     3.3023     2.6617     0.6200 
   H  46    4.7841     3.1527     3.5842     2.9765     2.1337     0.6199 
   H  47    5.0899     3.5000     3.7950     3.2886     2.4033     0.9408 
   H  48    6.0414     2.9756     5.9245     1.9464     1.4962     3.3485 
   H  49    6.6124     4.4232     5.4905     3.8171     2.7755     2.5010 
   H  50    3.1580     6.2088     3.3642     7.1985     7.4970     6.3815 
   H  51    3.7041     6.6031     3.3919     7.5486     7.7355     6.4169 
   H  52    3.1338     5.8617     2.5305     6.7763     6.9121     5.5461 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.1555     0.0000 
   C  21    1.0850     1.8751     0.0000 
   C  22    1.8750     1.0850     1.0850     0.0000 
   C  23    6.2826     7.3942     7.3614     7.8640     0.0000 
   C  24    6.9747     8.2436     8.0597     8.6417     1.0000     0.0000 
   H  25    3.7684     3.8831     4.6219     4.6694     3.9418     4.9149 
   H  26    3.5780     3.6542     4.4130     4.4442     4.1242     5.0895 
   H  27    2.5992     3.6156     3.6330     4.0470     3.8195     4.6333 
   H  28    3.6464     5.1295     4.7305     5.3786     2.7464     3.3386 
   H  29    2.9979     4.6879     4.0691     4.8058     3.5337     4.0726 
   H  30    4.4128     5.6148     5.4919     6.0190     1.8698     2.6330 
   H  31    2.2286     4.0302     3.2916     4.0633     4.2709     4.8485 
   H  32    1.4836     3.2385     2.5660     3.2796     4.8396     5.4998 
   H  33    4.3641     4.4529     5.2274     5.2649     3.6718     4.6664 
   H  34    5.0969     5.2819     6.0021     6.0820     3.1661     4.1638 
   H  35    5.5597     5.9885     6.5312     6.7193     2.3888     3.3727 
   H  36    5.6253     6.3381     6.6533     6.9684     1.5660     2.5583 
   H  37    3.6571     2.9537     4.2212     3.9342     5.4064     6.3815 
   H  38    3.6436     3.4116     4.3814     4.2863     4.6091     5.5832 
   H  39    4.6175     5.8721     5.7001     6.2542     1.6800     2.3881 
   H  40    4.3937     5.9260     5.4730     6.1574     2.2410     2.6663 
   H  41    3.5314     5.0586     4.6140     5.2814     2.8925     3.4666 
   H  42    2.9663     1.5080     3.1508     2.5773     6.6526     7.5826 
   H  43    3.4195     2.2820     3.7866     3.3276     6.1540     7.1140 
   H  44    1.6132     3.0263     2.6799     3.2375     4.6855     5.4171 
   H  45    1.4132     3.3506     2.4637     3.2734     5.0484     5.6632 
   H  46    0.5415     2.6171     1.5913     2.4150     5.8303     6.4912 
   H  47    0.6200     2.7754     1.4962     2.4336     6.0610     6.6878 
   H  48    2.7754     0.6200     2.4337     1.4963     7.7900     8.6686 
   H  49    1.4963     2.4337     0.6200     1.4963     7.7409     8.3917 
   H  50    7.4126     8.5701     8.4955     9.0269     1.1766     0.6201 
   H  51    7.4391     8.7862     8.5229     9.1456     1.6199     0.6200 
   H  52    6.5663     7.9522     7.6495     8.2851     1.1766     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.2289     0.0000 
   H  27    1.6710     1.6008     0.0000 
   H  28    2.8747     2.9142     1.6375     0.0000 
   H  29    3.1285     3.1099     1.5730     0.7971     0.0000 
   H  30    2.6230     2.7381     2.0010     1.0031     1.7883     0.0000 
   H  31    3.1672     3.0923     1.4964     1.5278     0.7846     2.4581 
   H  32    2.9894     2.8623     1.4256     2.1653     1.5278     2.9759 
   H  33    0.6059     0.8233     2.1310     3.0749     3.4560     2.6224 
   H  34    1.4127     1.6390     2.6884     3.2418     3.7756     2.5517 
   H  35    2.1163     2.3436     3.0059     3.1005     3.7640     2.2244 
   H  36    2.5904     2.8012     3.0265     2.6771     3.4236     1.6983 
   H  37    1.4666     1.3044     2.5728     4.1001     4.1454     4.0307 
   H  38    0.6683     0.5194     1.9991     3.4084     3.5517     3.2575 
   H  39    2.8942     3.0133     2.2565     1.0878     1.8848     0.2791 
   H  40    3.4664     3.5416     2.4104     0.7967     1.4196     1.0129 
   H  41    2.9324     2.9607     1.6192     0.1546     0.6451     1.1573 
   H  42    2.8082     2.5920     3.1848     4.8214     4.6051     5.0440 
   H  43    2.2237     2.0306     2.9879     4.6019     4.5179     4.6708 
   H  44    2.4912     2.3547     1.0205     2.1454     1.6650     2.8183 
   H  45    3.3512     3.2242     1.7727     2.3275     1.6143     3.2011 
   H  46    3.6038     3.4337     2.2596     3.1540     2.4780     3.9640 
   H  47    3.9519     3.7836     2.5735     3.3510     2.6343     4.2034 
   H  48    4.1230     3.8965     4.0710     5.6331     5.2346     6.0543 
   H  49    5.1862     4.9824     4.0954     5.0532     4.3433     5.8741 
   H  50    5.0790     5.2697     4.9876     3.8118     4.5726     3.0127 
   H  51    5.5231     5.6941     5.1707     3.7928     4.4869     3.1729 
   H  52    4.8255     4.9806     4.3391     2.9211     3.6101     2.3576 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    3.6041     3.5129     0.0000 
   H  34    4.0711     4.1121     0.8294     0.0000 
   H  35    4.2101     4.4079     1.6106     0.8638     0.0000 
   H  36    3.9911     4.3335     2.2067     1.6106     0.8294     0.0000 
   H  37    3.9300     3.4659     1.8232     2.5979     3.4278     4.0124 
   H  38    3.4573     3.1293     1.0878     1.9060     2.6951     3.2340 
   H  39    2.5979     3.1630     2.8727     2.7530     2.3548     1.7483 
   H  40    2.2036     2.9109     3.5602     3.5581     3.2230     2.6212 
   H  41    1.3883     2.0481     3.1585     3.3553     3.2376     2.8273 
   H  42    4.1327     3.4432     3.2968     4.1108     4.9016     5.3923 
   H  43    4.1678     3.5759     2.6385     3.4250     4.2479     4.8053 
   H  44    1.0966     0.5206     3.0318     3.6676     4.0253     4.0277 
   H  45    0.8309     0.3620     3.8722     4.4611     4.7332     4.6246 
   H  46    1.7009     0.9933     4.1802     4.8666     5.2612     5.2615 
   H  47    1.8497     1.2332     4.5255     5.2033     5.5792     5.5528 
   H  48    4.6025     3.8176     4.6598     5.4863     6.2391     6.6532 
   H  49    3.5588     2.9027     5.7899     6.5498     7.0449     7.1215 
   H  50    5.3367     5.9519     4.7636     4.1741     3.3366     2.5733 
   H  51    5.2705     5.9570     5.2841     4.7829     3.9868     3.1759 
   H  52    4.3937     5.0834     4.6507     4.2450     3.5195     2.6901 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    4.3078     3.5325     0.0000 
   H  40    4.7838     4.0532     0.8768     0.0000 
   H  41    4.1219     3.4469     1.2400     0.8768     0.0000 
   H  42    1.5715     2.2090     5.3203     5.5930     4.7943     0.0000 
   H  43    0.8296     1.5716     4.9499     5.3351     4.6000     0.7982 
   H  44    2.9537     2.6096     3.0373     2.9329     2.0566     3.0363 
   H  45    3.8021     3.4862     3.3685     3.0308     2.1966     3.6902 
   H  46    3.7068     3.5753     4.1553     3.8851     3.0325     3.2389 
   H  47    4.0485     3.9269     4.3815     4.0530     3.2212     3.5180 
   H  48    3.0108     3.5834     6.3188     6.4292     5.5715     1.4482 
   H  49    4.8364     4.9745     6.0656     5.7621     4.9262     3.7621 
   H  50    6.5362     5.7427     2.7954     3.1922     3.9484     7.8177 
   H  51    6.9896     6.1913     2.9144     3.0672     3.9097     8.1676 
   H  52    6.2844     5.4896     2.0884     2.1905     3.0355     7.3923 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.1031     0.0000 
   H  45    3.8738     0.8768     0.0000 
   H  46    3.5888     1.2399     0.8768     0.0000 
   H  47    3.9048     1.5541     1.0248     0.3518     0.0000 
   H  48    2.2429     3.5697     3.9482     3.2329     3.3954     0.0000 
   H  49    4.4061     3.1030     2.7323     1.9106     1.7091     2.9538 
   H  50    7.2999     5.8292     6.1377     6.9451     7.1590     8.9662 
   H  51    7.7143     5.9103     6.0958     6.9418     7.1193     9.2258 
   H  52    6.9784     5.0479     5.2194     6.0668     6.2427     8.4064 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    8.8536     0.0000 
   H  51    8.8281     0.8768     0.0000 
   H  52    7.9515     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4609744011
   O   2   -0.2879176307
   O   3   -0.2511562261
   C   4   -0.0290279623
   C   5    0.0080725526
   C   6   -0.0334054308
   C   7   -0.0253386992
   C   8   -0.0436982960
   C   9    0.1086559776
   C  10   -0.0482602770
   C  11   -0.0459751603
   C  12    0.0107534974
   C  13   -0.0148619639
   C  14   -0.0459219118
   C  15   -0.0559258095
   C  16   -0.0302422247
   C  17   -0.0560096456
   C  18   -0.0520678789
   C  19   -0.0702286886
   C  20   -0.0148860235
   C  21   -0.0180415550
   C  22    0.1786978856
   C  23    0.3042227412
   C  24    0.0332408686
   H  25    0.0309960814
   H  26    0.0306741486
   H  27    0.0314869451
   H  28    0.0271847214
   H  29    0.0271847214
   H  30    0.0739220733
   H  31    0.0268565683
   H  32    0.0268565683
   H  33    0.0269351356
   H  34    0.0269351356
   H  35    0.0301026118
   H  36    0.0301026118
   H  37    0.0271137776
   H  38    0.0271137776
   H  39    0.0236306281
   H  40    0.0236306281
   H  41    0.0236306281
   H  42    0.0310451895
   H  43    0.0310451895
   H  44    0.0241191314
   H  45    0.0241191314
   H  46    0.0241191314
   H  47    0.0581891942
   H  48    0.0655494256
   H  49    0.0652774240
   H  50    0.0341585611
   H  51    0.0341585611
   H  52    0.0341585611


BOND ANGLES
   9    1   23   C3   O3   C2    120.007
   5    4    6   C3   C3   C3    120.001
   5    4   11   C3   C3   C3    107.850
   5    4   25   C3   C3   HC    173.929
   6    4   11   C3   C3   C3    132.149
   6    4   25   C3   C3   HC     66.071
  11    4   25   C3   C3   HC     66.079
   4    5    8   C3   C3   C3    120.001
   4    5    9   C3   C3   C3    107.850
   4    5   15   C3   C3   C3    179.974
   8    5    9   C3   C3   C3    132.149
   8    5   15   C3   C3   C3     59.999
   9    5   15   C3   C3   C3     72.150
   4    6    7   C3   C3   C3    120.001
   4    6   14   C3   C3   C3    119.121
   4    6   26   C3   C3   HC     59.561
   7    6   14   C3   C3   C3    120.878
   7    6   26   C3   C3   HC    179.562
  14    6   26   C3   C3   HC     59.560
   6    7   10   C3   C3   C3    119.998
   6    7   12   C3   C3   C3    120.883
   6    7   27   C3   C3   HC     59.995
  10    7   12   C3   C3   C3    119.119
  10    7   27   C3   C3   HC     60.003
  12    7   27   C3   C3   HC    179.122
   5    8   10   C3   C3   C3    120.001
   5    8   28   C3   C3   HC     80.000
   5    8   29   C3   C3   HC    160.009
  10    8   28   C3   C3   HC    159.999
  10    8   29   C3   C3   HC     79.990
  28    8   29   HC   C3   HC     80.009
   1    9    5   O3   C3   C3    125.951
   1    9   13   O3   C3   C3    125.947
   1    9   30   O3   C3   HC     62.977
   5    9   13   C3   C3   C3    108.101
   5    9   30   C3   C3   HC     62.974
  13    9   30   C3   C3   HC    171.075
   7   10    8   C3   C3   C3    119.998
   7   10   31   C3   C3   HC    160.004
   7   10   32   C3   C3   HC     79.997
   8   10   31   C3   C3   HC     79.998
   8   10   32   C3   C3   HC    160.005
  31   10   32   HC   C3   HC     80.007
   4   11   13   C3   C3   C3    108.101
   4   11   33   C3   C3   HC     83.972
   4   11   34   C3   C3   HC    167.927
  13   11   33   C3   C3   HC    167.927
  13   11   34   C3   C3   HC     83.971
  33   11   34   HC   C3   HC     83.956
   7   12   17   C3   C3   C2    119.559
   7   12   18   C3   C3   C3     60.440
   7   12   19   C3   C3   C2    119.554
  17   12   18   C2   C3   C3    179.974
  17   12   19   C2   C3   C2    120.887
  18   12   19   C3   C3   C2     59.114
   9   13   11   C3   C3   C3    108.098
   9   13   35   C3   C3   HC    167.931
   9   13   36   C3   C3   HC     83.971
  11   13   35   C3   C3   HC     83.971
  11   13   36   C3   C3   HC    167.931
  35   13   36   HC   C3   HC     83.959
   6   14   16   C3   C3   C3    119.565
   6   14   37   C3   C3   HC    160.285
   6   14   38   C3   C3   HC     80.145
  16   14   37   C3   C3   HC     80.150
  16   14   38   C3   C3   HC    160.291
  37   14   38   HC   C3   HC     80.140
   5   15   39   C3   C3   HC     90.000
   5   15   40   C3   C3   HC    179.974
   5   15   41   C3   C3   HC     90.000
  39   15   40   HC   C3   HC     90.000
  39   15   41   HC   C3   HC    179.974
  40   15   41   HC   C3   HC     90.000
  14   16   17   C3   C3   C2    119.556
  14   16   42   C3   C3   HC    160.301
  14   16   43   C3   C3   HC     80.155
  17   16   42   C2   C3   HC     80.142
  17   16   43   C2   C3   HC    160.288
  42   16   43   HC   C3   HC     80.146
  12   17   16   C3   C2   C3    119.559
  12   17   20   C3   C2   C2    120.881
  16   17   20   C3   C2   C2    119.560
  12   18   44   C3   C3   HC     89.998
  12   18   45   C3   C3   HC    179.974
  12   18   46   C3   C3   HC     90.002
  44   18   45   HC   C3   HC     90.000
  44   18   46   HC   C3   HC    179.974
  45   18   46   HC   C3   HC     90.000
  12   19   21   C3   C2   C2    119.559
  12   19   47   C3   C2   HC    120.227
  21   19   47   C2   C2   HC    120.214
  17   20   22   C2   C2   C2    119.558
  17   20   48   C2   C2   HC    120.219
  22   20   48   C2   C2   HC    120.223
  19   21   22   C2   C2   C2    119.552
  19   21   49   C2   C2   HC    120.222
  22   21   49   C2   C2   HC    120.226
   2   22   20   O2   C2   C2    120.224
   2   22   21   O2   C2   C2    120.213
  20   22   21   C2   C2   C2    119.563
   1   23    3   O3   C2   O2    119.994
   1   23   24   O3   C2   C3    120.002
   3   23   24   O2   C2   C3    120.005
  23   24   50   C2   C3   HC     90.000
  23   24   51   C2   C3   HC    179.974
  23   24   52   C2   C3   HC     90.003
  50   24   51   HC   C3   HC     89.997
  50   24   52   HC   C3   HC    179.974
  51   24   52   HC   C3   HC     90.000


TORSION ANGLES
   5    9    1   23    179.974
  13    9    1   23      0.026
  30    9    1   23    179.974
   9    1   23    3      0.026
   9    1   23   24    179.974
   6    4    5    8      0.026
   6    4    5    9    179.974
   6    4    5   15    180.000
  11    4    5    8    179.974
  11    4    5    9      0.026
  11    4    5   15    180.000
  25    4    5    8    179.974
  25    4    5    9      0.026
  25    4    5   15    180.000
   5    4    6    7      0.026
   5    4    6   14    179.974
   5    4    6   26    179.974
  11    4    6    7    179.974
  11    4    6   14      0.026
  11    4    6   26      0.026
  25    4    6    7    179.974
  25    4    6   14      0.026
  25    4    6   26      0.026
   5    4   11   13      0.026
   5    4   11   33    179.974
   5    4   11   34    179.974
   6    4   11   13    179.974
   6    4   11   33      0.026
   6    4   11   34      0.026
  25    4   11   13    179.974
  25    4   11   33      0.026
  25    4   11   34      0.026
   4    5    8   10      0.026
   4    5    8   28    179.974
   4    5    8   29    179.974
   9    5    8   10    179.974
   9    5    8   28      0.026
   9    5    8   29      0.026
  15    5    8   10    179.974
  15    5    8   28      0.026
  15    5    8   29      0.026
   4    5    9    1    179.974
   4    5    9   13      0.026
   4    5    9   30    179.974
   8    5    9    1      0.026
   8    5    9   13    179.974
   8    5    9   30      0.026
  15    5    9    1      0.026
  15    5    9   13    179.974
  15    5    9   30      0.026
   4    5   15   39    180.000
   4    5   15   40    180.000
   4    5   15   41    180.000
   8    5   15   39    179.974
   8    5   15   40    180.000
   8    5   15   41      0.026
   9    5   15   39      0.026
   9    5   15   40    180.000
   9    5   15   41    179.974
   4    6    7   10      0.026
   4    6    7   12    179.974
   4    6    7   27      0.026
  14    6    7   10    179.974
  14    6    7   12      0.026
  14    6    7   27    179.974
  26    6    7   10      0.026
  26    6    7   12    179.974
  26    6    7   27      0.026
   4    6   14   16    179.974
   4    6   14   37      0.026
   4    6   14   38      0.026
   7    6   14   16      0.026
   7    6   14   37    179.974
   7    6   14   38    179.974
  26    6   14   16    179.974
  26    6   14   37      0.026
  26    6   14   38      0.026
   6    7   10    8      0.026
   6    7   10   31    179.974
   6    7   10   32    179.974
  12    7   10    8    179.974
  12    7   10   31      0.026
  12    7   10   32      0.026
  27    7   10    8      0.026
  27    7   10   31    179.974
  27    7   10   32    179.974
   6    7   12   17      0.026
   6    7   12   18    179.974
   6    7   12   19    179.974
  10    7   12   17    179.974
  10    7   12   18      0.026
  10    7   12   19      0.026
  27    7   12   17    179.974
  27    7   12   18      0.026
  27    7   12   19      0.026
   5    8   10    7      0.026
   5    8   10   31    179.974
   5    8   10   32    179.974
  28    8   10    7    179.974
  28    8   10   31      0.026
  28    8   10   32      0.026
  29    8   10    7    179.974
  29    8   10   31      0.026
  29    8   10   32      0.026
   1    9   13   11    179.974
   1    9   13   35      0.026
   1    9   13   36      0.026
   5    9   13   11      0.026
   5    9   13   35    179.974
   5    9   13   36    179.974
  30    9   13   11      0.026
  30    9   13   35    179.974
  30    9   13   36    179.974
   4   11   13    9      0.026
   4   11   13   35    179.974
   4   11   13   36    179.974
  33   11   13    9    179.974
  33   11   13   35      0.026
  33   11   13   36      0.026
  34   11   13    9    179.974
  34   11   13   35      0.026
  34   11   13   36      0.026
   7   12   17   16      0.026
   7   12   17   20    179.974
  18   12   17   16      0.026
  18   12   17   20    179.974
  19   12   17   16    179.974
  19   12   17   20      0.026
   7   12   18   44      0.026
   7   12   18   45      0.026
   7   12   18   46    179.974
  17   12   18   44      0.026
  17   12   18   45      0.026
  17   12   18   46    179.974
  19   12   18   44    179.974
  19   12   18   45    179.974
  19   12   18   46      0.026
   7   12   19   21    179.974
   7   12   19   47      0.026
  17   12   19   21      0.026
  17   12   19   47    179.974
  18   12   19   21    179.974
  18   12   19   47      0.026
   6   14   16   17      0.026
   6   14   16   42    179.974
   6   14   16   43    179.974
  37   14   16   17    179.974
  37   14   16   42      0.026
  37   14   16   43      0.026
  38   14   16   17    179.974
  38   14   16   42      0.026
  38   14   16   43      0.026
  14   16   17   12      0.026
  14   16   17   20    179.974
  42   16   17   12    179.974
  42   16   17   20      0.026
  43   16   17   12    179.974
  43   16   17   20      0.026
  12   17   20   22      0.026
  12   17   20   48    179.974
  16   17   20   22    179.974
  16   17   20   48      0.026
  12   19   21   22      0.026
  12   19   21   49    179.974
  47   19   21   22    179.974
  47   19   21   49      0.026
  17   20   22    2    179.974
  17   20   22   21      0.026
  48   20   22    2      0.026
  48   20   22   21    179.974
  19   21   22    2    179.974
  19   21   22   20      0.026
  49   21   22    2      0.026
  49   21   22   20    179.974
   1   23   24   50    179.974
   1   23   24   51    179.974
   1   23   24   52      0.026
   3   23   24   50      0.026
   3   23   24   51      0.026
   3   23   24   52    179.974


CHIRAL ATOMS
   3   23   24   52    179.974
   3   23   24   52    179.974
   3   23   24   52    179.974
   3   23   24   52    179.974
   3   23   24   52    179.974
   3   23   24   52    179.974