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Ginkgolide J
Ginkgolide J ID: API-28634
CAS:107438-79-9
Supplier:APIchem

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SMILES:O1C23C4(C5(C(C(O)C4OC3=O)C(C)(C)C)C1OC(=O)C5O)CC1OC(=O)C(C21O)C	ChemMol.com
FORMULA: C20H24O10
MASS: 424.3986
EXACT MASS: 424.1369470
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.9927     0.0000 
   O   3    1.8822     3.9599     0.0000 
   O   4    3.4408     1.6852     4.9656     0.0000 
   O   5    1.5265     2.8463     3.4067     2.4808     0.0000 
   O   6    4.0456     2.3120     3.8991     3.9856     4.6568     0.0000 
   O   7    3.3638     3.0533     2.5707     4.6577     4.4470     1.6012 
   O   8    2.7127     1.8807     4.3835     0.8651     1.6210     4.1384 
   O   9    3.5552     4.7808     1.7727     6.1403     5.0348     3.7663 
   O  10    4.3509     3.4428     6.1402     1.7727     2.9324     5.7524 
   C  11    1.6012     1.5253     2.4711     2.5907     2.1338     2.5709 
   C  12    1.6012     2.3819     1.6011     3.5803     2.7358     2.5709 
   C  13    0.9895     2.0870     2.5906     2.4712     1.1695     3.5552 
   C  14    2.5907     0.8906     3.2022     2.4712     2.9139     1.7727 
   C  15    2.5907     2.4917     2.1264     3.9984     3.6378     1.7728 
   C  16    1.8822     1.8900     3.5802     1.6012     1.0000     3.8991 
   C  17    2.4711     0.5382     3.4407     1.8823     2.4808     2.3337 
   C  18    0.9896     3.1258     0.9895     3.9984     2.4720     3.5552 
   C  19    3.0456     1.7867     3.0455     3.4408     3.7223     1.0000 
   C  20    2.5907     1.0292     3.9983     0.9896     1.9896     3.2798 
   C  21    2.4711     3.0087     1.6010     4.4193     3.7187     2.3337 
   C  22    2.1087     1.2095     3.5466     1.4190     1.6425     3.2591 
   C  23    3.2799     3.4561     2.1916     4.9961     4.5083     2.1651 
   C  24    2.5907     2.6279     4.4193     1.6012     1.1695     4.8040 
   C  25    2.5907     3.9034     0.9895     5.1814     4.0466     3.2798 
   C  26    3.4407     2.5402     5.1813     0.9895     2.1338     4.8476 
   C  27    4.0992     4.4363     2.6616     5.9945     5.4237     2.8693 
   C  28    3.9937     3.3756     3.1615     5.0348     5.0303     1.4780 
   C  29    3.4336     4.2968     1.8481     5.7306     4.8454     3.1635 
   C  30    2.7770     3.5838     4.6576     2.5709     1.2763     5.6718 
   H  31    3.4407     1.0216     3.9207     2.6763     3.6667     1.3124 
   H  32    2.3313     3.1516     1.3388     4.5000     3.6460     2.5940 
   H  33    3.0830     0.0980     4.0232     1.7257     2.9435     2.2619 
   H  34    2.7121     0.8163     3.3266     2.4390     2.9954     1.7225 
   H  35    1.0872     3.8541     1.0871     4.5026     2.5484     4.4026 
   H  36    3.5141     1.3410     3.8224     3.0106     3.8692     0.9750 
   H  37    3.3162     0.6816     4.5025     1.0871     2.8396     2.9158 
   H  38    2.5478     2.2292     2.2827     3.7504     3.5007     1.6457 
   H  39    1.8735     2.8585     3.7504     2.2828     0.3526     4.7957 
   H  40    1.0066     3.0777     2.8752     2.9955     0.6200     4.6273 
   H  41    4.3886     2.2116     4.4336     3.8105     4.8184     0.6200 
   H  42    4.4482     4.3709     3.1729     5.9949     5.6804     2.5388 
   H  43    4.6428     5.0479     3.0827     6.6137     6.0047     3.3816 
   H  44    4.0300     4.6290     2.4655     6.1414     5.4120     3.1945 
   H  45    3.6653     4.8484     1.8867     6.2233     5.1417     3.7829 
   H  46    2.8472     4.0329     1.2332     5.3601     4.2934     3.2526 
   H  47    3.6339     2.7573     3.0960     4.4215     4.5466     0.9954 
   H  48    4.4914     3.4725     3.7707     5.1570     5.4218     1.2794 
   H  49    4.4116     3.9945     3.3427     5.6495     5.5412     2.0365 
   H  50    3.8195     4.5855     2.2067     6.0579     5.2281     3.2848 
   H  51    2.2099     3.4803     4.0799     2.7581     0.7984     5.4168 
   H  52    3.0555     4.1869     4.9029     3.1815     1.6719     6.2298 
   H  53    3.3628     3.7873     5.2450     2.5259     1.8410     5.9805 
   H  54    3.4976     2.6256     3.0147     4.2841     4.3969     0.9867 

              O   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.5070     0.0000 
   O   9    2.1651     5.7251     0.0000 
   O  10    6.3089     1.8371     7.5520     0.0000 
   C  11    2.3888     2.2087     3.5553     4.0455     0.0000 
   C  12    1.7727     3.1621     2.5708     4.9960     0.9896     0.0000 
   C  13    3.2798     1.8019     4.0455     3.5553     0.9895     1.6011 
   C  14    2.1916     2.4309     3.8991     4.1648     0.9895     1.6011 
   C  15    0.8094     3.7675     2.3336     5.5902     1.6012     0.9895 
   C  16    3.9855     0.8307     4.9960     2.5708     1.6011     2.4711 
   C  17    2.7770     1.8248     4.3508     3.5552     0.9895     1.8822 
   C  18    2.5708     3.3959     2.5708     5.1522     1.6012     0.9895 
   C  19    1.2967     3.4156     3.2799     5.1521     1.6012     1.6012 
   C  20    3.7420     0.8611     5.1522     2.5708     1.6011     2.5907 
   C  21    1.0000     4.0909     1.7727     5.9278     1.8823     0.9896 
   C  22    3.5103     1.0001     4.7725     2.8289     1.2249     2.2017 
   C  23    0.5639     4.7599     1.6012     6.5869     2.5709     1.7727 
   C  24    4.9738     0.8156     5.9278     1.7727     2.5907     3.4408 
   C  25    1.7726     4.7362     1.0000     6.5584     2.5907     1.6011 
   C  26    5.3224     0.8373     6.5584     1.0000     3.0455     3.9983 
   C  27    1.4075     5.7550     1.2967     7.5845     3.5574     2.7029 
   C  28    0.6368     4.9697     2.4808     6.7362     2.9324     2.3966 
   C  29    1.5631     5.3797     0.6076     7.2162     3.1772     2.2247 
   C  30    5.6522     1.8156     6.3089     2.1651     3.2798     3.9856 
   H  31    2.3623     2.8929     4.3534     4.4463     1.8396     2.3417 
   H  32    1.2460     4.1240     1.6457     5.9600     1.9267     0.9685 
   H  33    3.0536     1.9571     4.8134     3.4905     1.6012     2.4390 
   H  34    2.2417     2.4442     3.9954     4.1521     1.1115     1.7257 
   H  35    3.3392     3.7964     2.8588     5.4286     2.3427     1.8395 
   H  36    2.0786     3.1924     4.1270     4.7781     1.9267     2.2827 
   H  37    3.7349     1.5327     5.4286     2.8588     2.0316     2.9657 
   H  38    0.9751     3.5456     2.5940     5.3605     1.4152     0.9685 
   H  39    4.6873     1.4184     5.3606     2.5940     2.3312     3.0105 
   H  40    4.2058     2.1585     4.5616     3.5524     2.0565     2.4413 
   H  41    2.2187     4.0909     4.3834     5.5813     2.8331     3.0148 
   H  42    1.3415     5.8437     1.9163     7.6499     3.6950     2.9467 
   H  43    2.0041     6.3726     1.4625     8.2032     4.1722     3.3002 
   H  44    1.6669     5.8510     0.9445     7.6870     3.6427     2.7339 
   H  45    2.1829     5.8174     0.1140     7.6461     3.6414     2.6597 
   H  46    1.6960     4.9413     0.7843     6.7693     2.7727     1.7869 
   H  47    0.6156     4.3835     2.7760     6.1332     2.4197     2.0413 
   H  48    1.2101     5.1931     3.0636     6.9003     3.2920     2.8915 
   H  49    1.0959     5.5633     2.3177     7.3421     3.4802     2.8442 
   H  50    1.7121     5.7322     0.6779     7.5693     3.5250     2.5880 
   H  51    5.2453     1.9174     5.7616     2.6915     2.9228     3.5275 
   H  52    6.1173     2.4356     6.6105     2.5788     3.7776     4.4043 
   H  53    6.0952     1.9197     6.8686     1.7030     3.7068     4.4828 
   H  54    0.6201     4.2364     2.7825     5.9906     2.2691     1.9099 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8822     0.0000 
   C  15    2.4711     1.6011     0.0000 
   C  16    0.9896     2.1265     3.2022     0.0000 
   C  17    1.6011     0.6116     2.1265     1.6011     0.0000 
   C  18    1.6011     2.4711     1.8822     2.5907     2.5906     0.0000 
   C  19    2.5907     0.9895     0.9896     3.0455     1.6011     2.5907 
   C  20    1.6012     1.6012     3.0456     0.9895     0.9896     3.0456 
   C  21    2.5906     2.1265     0.6116     3.4408     2.5907     1.6011 
   C  22    1.1192     1.4978     2.7675     0.6851     0.9329     2.5823 
   C  23    3.3638     2.5708     1.0000     4.1648     3.1194     2.3888 
   C  24    1.8823     3.0456     4.1919     0.9896     2.4711     3.4408 
   C  25    3.0455     3.0455     1.6011     3.9983     3.4407     1.6011 
   C  26    2.5907     3.2022     4.5950     1.6011     2.5906     4.1918 
   C  27    4.3039     3.5573     2.0000     5.1417     4.1158     3.1416 
   C  28    3.8608     2.5728     1.4142     4.5083     3.1811     3.2072 
   C  29    3.7843     3.4074     1.8126     4.6936     3.8975     2.4488 
   C  30    2.3888     3.8992     4.8476     1.7728     3.3638     3.7420 
   H  31    2.7040     0.8501     2.0298     2.7884     1.1920     3.2724 
   H  32    2.5477     2.2826     0.8499     3.4392     2.7077     1.4152 
   H  33    2.1822     0.9153     2.5128     1.9851     0.6201     3.1997 
   H  34    1.9851     0.1291     1.6841     2.1821     0.6200     2.6001 
   H  35    2.0316     3.2731     2.7034     2.9657     3.3162     0.8500 
   H  36    2.8501     0.9686     1.8339     3.0312     1.4320     3.2478 
   H  37    2.3427     1.5637     3.1620     1.8395     1.0872     3.6113 
   H  38    2.3312     1.3388     0.2639     3.0104     1.8735     1.9266 
   H  39    1.4152     3.0312     3.8806     0.9686     2.5478     2.8060 
   H  40    1.0825     2.9631     3.4031     1.4158     2.6365     1.9932 
   H  41    3.7831     1.9100     2.3168     3.9765     2.3755     4.0039 
   H  42    4.5293     3.5249     2.0939     5.2960     4.1164     3.5318 
   H  43    4.8987     4.1721     2.6200     5.7513     4.7342     3.6681 
   H  44    4.3228     3.7411     2.1493     5.2006     4.2754     3.0512 
   H  45    4.1461     3.9643     2.3889     5.0931     4.4249     2.6798 
   H  46    3.2748     3.1611     1.6492     4.2170     3.5874     1.8579 
   H  47    3.3824     1.9686     1.0698     3.9613     2.5795     2.9512 
   H  48    4.2587     2.7623     1.9038     4.8142     3.3711     3.7591 
   H  49    4.3749     3.1831     1.9038     5.0720     3.7886     3.5541 
   H  50    4.1596     3.6949     2.0939     5.0591     4.2075     2.8344 
   H  51    1.9675     3.6562     4.4361     1.5920     3.1770     3.1909 
   H  52    2.8377     4.4590     5.3084     2.3427     3.9432     4.0433 
   H  53    2.8829     4.2199     5.2999     2.1260     3.6477     4.3119 
   H  54    3.2333     1.8258     0.9514     3.8104     2.4359     2.8330 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.5907     0.0000 
   C  21    1.6012     3.4408     0.0000 
   C  22    2.4596     0.4828     3.1037     0.0000 
   C  23    1.7727     4.0455     0.8094     3.7607     0.0000 
   C  24    3.9984     1.6012     4.4193     1.5479     5.1522     0.0000 
   C  25    2.5907     4.1918     0.9895     3.7961     1.2967     4.9278 
   C  26    4.1918     1.6011     4.9278     1.8303     5.5902     0.9895 
   C  27    2.7029     5.0456     1.7135     4.7567     1.0000     6.1253 
   C  28    1.5942     4.1673     1.6263     3.9866     0.9999     5.4896 
   C  29    2.7208     4.7505     1.3116     4.4020     1.0001     5.6543 
   C  30    4.8040     2.5709     4.9738     2.4321     5.7525     1.0000 
   H  31    1.0850     2.0334     2.6302     2.1098     2.8566     3.6130 
   H  32    1.8339     3.5140     0.2638     3.1510     0.9751     4.4055 
   H  33    1.7764     1.1115     3.0407     1.3057     3.4680     2.7121 
   H  34    1.0030     1.6012     2.2242     1.5368     2.6403     3.0830 
   H  35    3.4407     3.6113     2.3426     3.1298     3.0777     3.6610 
   H  36    0.8500     2.3313     2.4443     2.3641     2.5939     3.8906 
   H  37    2.4644     0.8500     3.6610     1.2625     4.1339     2.3427 
   H  38    0.7732     2.8060     0.8500     2.5463     1.2461     3.9988 
   H  39    3.8905     1.9267     3.9988     1.6516     4.7781     0.8500 
   H  40    3.6502     2.3614     3.3886     1.9383     4.1950     1.7870 
   H  41    1.4158     3.2335     2.9026     3.3041     2.7824     4.8155 
   H  42    2.5880     5.0835     1.9834     4.8452     1.1766     6.2856 
   H  43    3.3002     5.6655     2.3140     5.3750     1.6200     6.7325 
   H  44    2.9413     5.1763     1.7628     4.8596     1.1766     6.1745 
   H  45    3.3239     5.2361     1.8399     4.8609     1.6201     6.0283 
   H  46    2.6311     4.3713     1.0497     3.9885     1.1767     5.1561 
   H  47    0.9820     3.5685     1.4950     3.4114     1.1766     4.9332 
   H  48    1.7813     4.3579     2.2097     4.2407     1.6200     5.7764 
   H  49    2.2107     4.7715     1.9554     4.5736     1.1766     6.0584 
   H  50    2.9467     5.0835     1.6453     4.7482     1.1767     6.0247 
   H  51    4.5001     2.5259     4.5061     2.2768     5.3001     1.1766 
   H  52    5.3366     3.1815     5.3827     3.0168     6.1769     1.6200 
   H  53    5.1648     2.7581     5.4719     2.7230     6.2338     1.1766 
   H  54    0.8433     3.4242     1.4158     3.2624     1.1823     4.7827 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    5.5672     0.0000 
   C  27    1.6731     6.5869     0.0000 
   C  28    2.2961     5.7654     1.4142     0.0000 
   C  29    0.8789     6.2170     0.8453     1.8794     0.0000 
   C  30    5.3225     1.7727     6.6845     6.2116     6.1202     0.0000 
   H  31    3.6096     3.5600     3.7684     2.5438     3.8028     4.5387 
   H  32    0.7731     4.9611     1.7830     1.8616     1.2569     4.9127 
   H  33    3.9463     2.6000     4.4431     3.3590     4.3219     3.6723 
   H  34    3.1537     3.1997     3.6203     2.5961     3.4951     3.9542 
   H  35    2.0315     4.5273     3.6926     3.9689     2.9086     3.7349 
   H  36    3.4328     3.8806     3.4776     2.2193     3.5612     4.7958 
   H  37    4.5273     2.0315     5.1167     4.0483     4.9591     3.3393 
   H  38    1.8339     4.3682     2.2441     1.5298     2.0765     4.6873 
   H  39    4.3683     1.8339     5.7098     5.2557     5.1539     0.9751 
   H  40    3.5929     2.7386     5.0612     4.8164     4.4255     1.7879 
   H  41    3.8673     4.7317     3.4810     2.0778     3.7817     5.7359 
   H  42    2.1885     6.6622     0.6200     1.0698     1.4313     6.9175 
   H  43    2.1205     7.2052     0.6200     1.9037     1.2417     7.2714 
   H  44    1.4984     6.6872     0.3859     1.7662     0.6200     6.6830 
   H  45    1.1016     6.6516     1.2417     2.4711     0.6200     6.4163 
   H  46    0.2617     5.7750     1.4314     2.1711     0.6200     5.5696 
   H  47    2.3630     5.1690     1.9038     0.6200     2.1711     5.6922 
   H  48    2.9160     5.9563     1.9038     0.6200     2.4712     6.5570 
   H  49    2.3936     6.3663     1.0697     0.6200     1.7662     6.7480 
   H  50    1.2559     6.5695     0.6200     1.9038     0.3859     6.5024 
   H  51    4.7856     2.1259     6.2051     5.8281     5.6041     0.6200 
   H  52    5.6428     2.3427     7.0802     6.6952     6.4702     0.6200 
   H  53    5.8758     1.5920     7.1855     6.6309     6.6542     0.6200 
   H  54    2.3167     5.0243     1.9725     0.7510     2.1823     5.5411 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8377     0.0000 
   H  33    0.9606     3.1901     0.0000 
   H  34    0.7305     2.3877     0.8297     0.0000 
   H  35    4.0940     2.1168     3.9354     3.4019     0.0000 
   H  36    0.3424     2.6686     1.2878     0.8750     4.0862     0.0000 
   H  37    1.6035     3.7892     0.6893     1.4965     4.2723     1.9429 
   H  38    1.7802     1.0674     2.2494     1.4205     2.7673     1.6011 
   H  39    3.7396     3.9398     2.9537     3.1011     2.9010     3.9661 
   H  40    3.7760     3.2797     3.1754     3.0635     1.9568     3.9316 
   H  41    1.2027     3.1577     2.1406     1.8231     4.8537     0.9500 
   H  42    3.5942     2.1219     4.3639     3.5675     4.1585     3.2772 
   H  43    4.3532     2.3590     5.0524     4.2325     4.1498     4.0527 
   H  44    4.0209     1.7752     4.6429     3.8141     3.5286     3.7446 
   H  45    4.4013     1.7247     4.8793     4.0585     2.9728     4.1686 
   H  46    3.6774     0.8816     4.0706     3.2637     2.2886     3.4799 
   H  47    1.9313     1.7574     2.7395     1.9850     3.7650     1.6134 
   H  48    2.5353     2.4554     3.4389     2.7569     4.5443     2.1935 
   H  49    3.1592     2.1474     3.9787     3.2106     4.2541     2.8313 
   H  50    4.0315     1.6200     4.6051     3.7755     3.2780     3.7704 
   H  51    4.3689     4.4236     3.5747     3.7282     3.1310     4.5946 
   H  52    5.1267     5.2980     4.2768     4.5211     3.9106     5.3739 
   H  53    4.7834     5.4286     3.8681     4.2592     4.3434     5.0653 
   H  54    1.8248     1.6795     2.6106     1.8458     3.6538     1.5158 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.9010     0.0000 
   H  39    2.7674     3.7277     0.0000 
   H  40    3.1950     3.3056     0.9653     0.0000 
   H  41    2.7234     2.1528     4.9155     4.8656     0.0000 
   H  42    5.0508     2.2997     5.9445     5.3713     3.1238     0.0000 
   H  43    5.7289     2.8635     6.2979     5.6205     3.9791     0.8767 
   H  44    5.3049     2.4064     5.7117     5.0135     3.8111     0.9945 
   H  45    5.4999     2.6508     5.4664     4.6714     4.4014     1.8614 
   H  46    4.6702     1.8977     4.6118     3.8476     3.8531     1.9691 
   H  47    3.4288     1.0886     4.7507     4.3853     1.6153     1.6640 
   H  48    4.1182     1.9578     5.6213     5.2606     1.7884     1.4143 
   H  49    4.6680     2.0650     5.7832     5.2851     2.6066     0.5374 
   H  50    5.2554     2.3563     5.5348     4.8113     3.9045     1.2400 
   H  51    3.3537     4.2983     0.6293     1.2055     5.5442     6.4738 
   H  52    3.9580     5.1656     1.4480     2.0502     6.3187     7.3505 
   H  53    3.4385     5.1220     1.5081     2.3894     5.9860     7.3867 
   H  54    3.2999     0.9500     4.5999     4.2398     1.6011     1.7715 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.6224     0.0000 
   H  45    1.3693     0.8768     0.0000 
   H  46    1.8615     1.2400     0.8769     0.0000 
   H  47    2.4531     2.2113     2.7897     2.3035     0.0000 
   H  48    2.2910     2.2803     3.0447     2.7897     0.8769     0.0000 
   H  49    1.4141     1.4553     2.2802     2.2113     1.2401     0.8769 
   H  50    0.8768     0.2786     0.6223     0.9946     2.2911     2.4531 
   H  51    6.7796     6.1809     5.8707     5.0375     5.3400     6.2141 
   H  52    7.6523     7.0512     6.7207     5.8969     6.1972     7.0688 
   H  53    7.7816     7.2035     6.9744     6.1183     6.0873     6.9385 
   H  54    2.5378     2.2638     2.8023     2.2735     0.1512     1.0254 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.6640     0.0000 
   H  51    6.3393     5.9887     0.0000 
   H  52    7.2121     6.8554     0.8768     0.0000 
   H  53    7.1869     7.0333     1.2400     0.8768     0.0000 
   H  54    1.3689     2.3264     5.1899     6.0466     5.9364     0.0000 




ATOMIC CHARGES
   O   1   -0.3191311270
   O   2   -0.4559433715
   O   3   -0.4325083688
   O   4   -0.4580241736
   O   5   -0.3805943920
   O   6   -0.3877978591
   O   7   -0.3798130269
   O   8   -0.2474255668
   O   9   -0.2478140383
   O  10   -0.2504273033
   C  11    0.0706378882
   C  12    0.0875496002
   C  13    0.2116570293
   C  14    0.1389181926
   C  15    0.0084401986
   C  16    0.1551214584
   C  17    0.0004625470
   C  18    0.2156109368
   C  19    0.0968237831
   C  20    0.1364033304
   C  21    0.1640007982
   C  22    0.3436891809
   C  23   -0.0315946039
   C  24    0.0890646652
   C  25    0.3389926447
   C  26    0.3133014762
   C  27   -0.0597057405
   C  28   -0.0597057405
   C  29   -0.0597057405
   C  30   -0.0493577075
   H  31    0.0767041462
   H  32    0.0340517121
   H  33    0.0309588361
   H  34    0.0309588361
   H  35    0.1064067856
   H  36    0.0633492963
   H  37    0.0764444828
   H  38    0.0718244166
   H  39    0.0441460026
   H  40    0.2104947470
   H  41    0.2099496398
   H  42    0.0234999697
   H  43    0.0234999697
   H  44    0.0234999697
   H  45    0.0234999697
   H  46    0.0234999697
   H  47    0.0234999697
   H  48    0.0234999697
   H  49    0.0234999697
   H  50    0.0234999697
   H  51    0.0238489684
   H  52    0.0238489684
   H  53    0.0238489684
   H  54    0.2105394964


BOND ANGLES
  13    1   18   C3   O3   C3    107.994
  14    2   22   C3   O3   C2     89.665
  18    3   25   C3   O3   C2    108.001
  20    4   26   C3   O3   C2    107.995
  16    5   40   C3   O3   HO    119.997
  19    6   41   C3   O3   HO    120.002
  21    7   54   C3   O3   HO    119.997
  12   11   13   C3   C3   C3    107.995
  12   11   14   C3   C3   C3    107.995
  12   11   17   C3   C3   C3    144.000
  13   11   14   C3   C3   C3    144.009
  13   11   17   C3   C3   C3    108.005
  14   11   17   C3   C3   C3     36.004
  11   12   15   C3   C3   C3    108.001
  11   12   18   C3   C3   C3    108.001
  11   12   21   C3   C3   C3    144.003
  15   12   18   C3   C3   C3    143.998
  15   12   21   C3   C3   C3     36.002
  18   12   21   C3   C3   C3    107.996
   1   13   11   O3   C3   C3    108.009
   1   13   16   O3   C3   C3    143.995
   1   13   22   O3   C3   C2    178.727
  11   13   16   C3   C3   C3    107.995
  11   13   22   C3   C3   C2     70.718
  16   13   22   C3   C3   C2     37.277
   2   14   11   O3   C3   C3    108.330
   2   14   19   O3   C3   C3    143.661
   2   14   31   O3   C3   HC     71.827
  11   14   19   C3   C3   C3    108.009
  11   14   31   C3   C3   HC    179.843
  19   14   31   C3   C3   HC     71.833
  12   15   19   C3   C3   C3    108.000
  12   15   23   C3   C3   C3    126.007
  12   15   32   C3   C3   HC     63.001
  19   15   23   C3   C3   C3    125.993
  19   15   32   C3   C3   HC    171.001
  23   15   32   C3   C3   HC     63.006
   5   16   13   O3   C3   C3     72.002
   5   16   20   O3   C3   C3    179.974
   5   16   24   O3   C3   C3     71.997
  13   16   20   C3   C3   C3    108.001
  13   16   24   C3   C3   C3    143.999
  20   16   24   C3   C3   C3    108.000
  11   17   20   C3   C3   C3    108.003
  11   17   33   C3   C3   HC    168.000
  11   17   34   C3   C3   HC     84.007
  20   17   33   C3   C3   HC     83.997
  20   17   34   C3   C3   HC    167.989
  33   17   34   HC   C3   HC     83.992
   1   18    3   O3   C3   O3    143.999
   1   18   12   O3   C3   C3    108.000
   1   18   35   O3   C3   HC     72.001
   3   18   12   O3   C3   C3    108.001
   3   18   35   O3   C3   HC     71.998
  12   18   35   C3   C3   HC    179.974
   6   19   14   O3   C3   C3    126.005
   6   19   15   O3   C3   C3    126.001
   6   19   36   O3   C3   HC     62.998
  14   19   15   C3   C3   C3    107.994
  14   19   36   C3   C3   HC     63.007
  15   19   36   C3   C3   HC    171.001
   4   20   16   O3   C3   C3    108.001
   4   20   17   O3   C3   C3    144.003
   4   20   37   O3   C3   HC     71.998
  16   20   17   C3   C3   C3    107.996
  16   20   37   C3   C3   HC    179.974
  17   20   37   C3   C3   HC     72.006
   7   21   12   O3   C3   C3    125.997
   7   21   25   O3   C3   C2    126.000
   7   21   38   O3   C3   HC     63.001
  12   21   25   C3   C3   C2    108.003
  12   21   38   C3   C3   HC     62.996
  25   21   38   C2   C3   HC    170.999
   2   22    8   O3   C2   O2    116.358
   2   22   13   O3   C2   C3    127.277
   8   22   13   O2   C2   C3    116.365
  15   23   27   C3   C3   C3    179.974
  15   23   28   C3   C3   C3     90.005
  15   23   29   C3   C3   C3    129.992
  27   23   28   C3   C3   C3     90.002
  27   23   29   C3   C3   C3     50.001
  28   23   29   C3   C3   C3    140.002
  16   24   26   C3   C3   C2    107.994
  16   24   30   C3   C3   C3    126.001
  16   24   39   C3   C3   HC     63.001
  26   24   30   C2   C3   C3    126.005
  26   24   39   C2   C3   HC    170.994
  30   24   39   C3   C3   HC     63.001
   3   25    9   O3   C2   O2    125.999
   3   25   21   O3   C2   C3    107.999
   9   25   21   O2   C2   C3    126.002
   4   26   10   O3   C2   O2    125.994
   4   26   24   O3   C2   C3    108.009
  10   26   24   O2   C2   C3    125.997
  23   27   42   C3   C3   HC     89.996
  23   27   43   C3   C3   HC    179.974
  23   27   50   C3   C3   HC     90.001
  42   27   43   HC   C3   HC     90.000
  42   27   50   HC   C3   HC    179.974
  43   27   50   HC   C3   HC     90.003
  23   28   47   C3   C3   HC     90.001
  23   28   48   C3   C3   HC    179.974
  23   28   49   C3   C3   HC     89.999
  47   28   48   HC   C3   HC     90.000
  47   28   49   HC   C3   HC    179.974
  48   28   49   HC   C3   HC     90.000
  23   29   44   C3   C3   HC     89.993
  23   29   45   C3   C3   HC    179.974
  23   29   46   C3   C3   HC     89.999
  44   29   45   HC   C3   HC     90.000
  44   29   46   HC   C3   HC    179.974
  45   29   46   HC   C3   HC     90.008
  24   30   51   C3   C3   HC     90.000
  24   30   52   C3   C3   HC    179.974
  24   30   53   C3   C3   HC     90.000
  51   30   52   HC   C3   HC     90.000
  51   30   53   HC   C3   HC    179.974
  52   30   53   HC   C3   HC     90.000


TORSION ANGLES
  18    1   13   11      0.026
  18    1   13   16    179.974
  18    1   13   22      0.026
  13    1   18    3    179.974
  13    1   18   12      0.026
  13    1   18   35    179.974
  22    2   14   11      0.026
  22    2   14   19    179.974
  22    2   14   31    179.974
  14    2   22    8    179.974
  14    2   22   13      0.026
  25    3   18    1    179.974
  25    3   18   12      0.026
  25    3   18   35    179.974
  18    3   25    9    179.974
  18    3   25   21      0.026
  26    4   20   16      0.026
  26    4   20   17    179.974
  26    4   20   37    179.974
  20    4   26   10    179.974
  20    4   26   24      0.026
  40    5   16   13      0.026
  40    5   16   20    179.974
  40    5   16   24    179.974
  41    6   19   14      0.026
  41    6   19   15    179.974
  41    6   19   36      0.026
  54    7   21   12      0.026
  54    7   21   25    179.974
  54    7   21   38      0.026
  13   11   12   15    179.974
  13   11   12   18      0.026
  13   11   12   21    179.974
  14   11   12   15      0.026
  14   11   12   18    179.974
  14   11   12   21      0.026
  17   11   12   15      0.026
  17   11   12   18    179.974
  17   11   12   21      0.026
  12   11   13    1      0.026
  12   11   13   16    179.974
  12   11   13   22    179.974
  14   11   13    1    179.974
  14   11   13   16      0.026
  14   11   13   22      0.026
  17   11   13    1    179.974
  17   11   13   16      0.026
  17   11   13   22      0.026
  12   11   14    2    179.974
  12   11   14   19      0.026
  12   11   14   31      0.026
  13   11   14    2      0.026
  13   11   14   19    179.974
  13   11   14   31    179.974
  17   11   14    2      0.026
  17   11   14   19    179.974
  17   11   14   31    179.974
  12   11   17   20    179.974
  12   11   17   33      0.026
  12   11   17   34      0.026
  13   11   17   20      0.026
  13   11   17   33    179.974
  13   11   17   34    179.974
  14   11   17   20    179.974
  14   11   17   33      0.026
  14   11   17   34      0.026
  11   12   15   19      0.026
  11   12   15   23    179.974
  11   12   15   32    179.974
  18   12   15   19    179.974
  18   12   15   23      0.026
  18   12   15   32      0.026
  21   12   15   19    179.974
  21   12   15   23      0.026
  21   12   15   32      0.026
  11   12   18    1      0.026
  11   12   18    3    179.974
  11   12   18   35    179.974
  15   12   18    1    179.974
  15   12   18    3      0.026
  15   12   18   35      0.026
  21   12   18    1    179.974
  21   12   18    3      0.026
  21   12   18   35      0.026
  11   12   21    7      0.026
  11   12   21   25    179.974
  11   12   21   38      0.026
  15   12   21    7      0.026
  15   12   21   25    179.974
  15   12   21   38      0.026
  18   12   21    7    179.974
  18   12   21   25      0.026
  18   12   21   38    179.974
   1   13   16    5      0.026
   1   13   16   20    179.974
   1   13   16   24      0.026
  11   13   16    5    179.974
  11   13   16   20      0.026
  11   13   16   24    179.974
  22   13   16    5    179.974
  22   13   16   20      0.026
  22   13   16   24    179.974
   1   13   22    2      0.026
   1   13   22    8    179.974
  11   13   22    2      0.026
  11   13   22    8    179.974
  16   13   22    2    179.974
  16   13   22    8      0.026
   2   14   19    6      0.026
   2   14   19   15    179.974
   2   14   19   36      0.026
  11   14   19    6    179.974
  11   14   19   15      0.026
  11   14   19   36    179.974
  31   14   19    6      0.026
  31   14   19   15    179.974
  31   14   19   36      0.026
  12   15   19    6    179.974
  12   15   19   14      0.026
  12   15   19   36      0.026
  23   15   19    6      0.026
  23   15   19   14    179.974
  23   15   19   36    179.974
  32   15   19    6    179.974
  32   15   19   14      0.026
  32   15   19   36      0.026
  12   15   23   27      0.026
  12   15   23   28    179.974
  12   15   23   29      0.026
  19   15   23   27    179.974
  19   15   23   28      0.026
  19   15   23   29    179.974
  32   15   23   27      0.026
  32   15   23   28    179.974
  32   15   23   29      0.026
   5   16   20    4      0.026
   5   16   20   17    179.974
   5   16   20   37      0.026
  13   16   20    4    179.974
  13   16   20   17      0.026
  13   16   20   37    179.974
  24   16   20    4      0.026
  24   16   20   17    179.974
  24   16   20   37      0.026
   5   16   24   26    179.974
   5   16   24   30      0.026
   5   16   24   39      0.026
  13   16   24   26    179.974
  13   16   24   30      0.026
  13   16   24   39      0.026
  20   16   24   26      0.026
  20   16   24   30    179.974
  20   16   24   39    179.974
  11   17   20    4    179.974
  11   17   20   16      0.026
  11   17   20   37    179.974
  33   17   20    4      0.026
  33   17   20   16    179.974
  33   17   20   37      0.026
  34   17   20    4      0.026
  34   17   20   16    179.974
  34   17   20   37      0.026
   7   21   25    3    179.974
   7   21   25    9      0.026
  12   21   25    3      0.026
  12   21   25    9    179.974
  38   21   25    3      0.026
  38   21   25    9    179.974
  15   23   27   42    179.974
  15   23   27   43    179.974
  15   23   27   50      0.026
  28   23   27   42      0.026
  28   23   27   43      0.026
  28   23   27   50    179.974
  29   23   27   42    179.974
  29   23   27   43    179.974
  29   23   27   50      0.026
  15   23   28   47      0.026
  15   23   28   48    179.974
  15   23   28   49    179.974
  27   23   28   47    179.974
  27   23   28   48      0.026
  27   23   28   49      0.026
  29   23   28   47    179.974
  29   23   28   48      0.026
  29   23   28   49      0.026
  15   23   29   44    179.974
  15   23   29   45    179.974
  15   23   29   46      0.026
  27   23   29   44      0.026
  27   23   29   45      0.026
  27   23   29   46    179.974
  28   23   29   44      0.026
  28   23   29   45      0.026
  28   23   29   46    179.974
  16   24   26    4      0.026
  16   24   26   10    179.974
  30   24   26    4    179.974
  30   24   26   10      0.026
  39   24   26    4      0.026
  39   24   26   10    179.974
  16   24   30   51      0.026
  16   24   30   52    180.000
  16   24   30   53    179.974
  26   24   30   51    179.974
  26   24   30   52    180.000
  26   24   30   53      0.026
  39   24   30   51      0.026
  39   24   30   52    180.000
  39   24   30   53    179.974


CHIRAL ATOMS
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974
  39   24   30   53    179.974