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ID: AN-45935
CAS:561-20-6
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@H]([C@H]2[C@@H]3NC4=C([N+](=O)[O-])C(=O)C(=O)C=C4[C@@]43[C@H]3N(CC4)CC(=CC1)[C@@H]2C3)CC(=O)O	68413
FORMULA: C21H21N3O7
MASS: 427.4073
EXACT MASS: 427.1379500
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    6.8892     0.0000 
   O   3    6.6002     2.0421     0.0000 
   O   4    2.9244     6.4837     5.3475     0.0000 
   O   5    1.6576     7.3823     6.6231     1.7320     0.0000 
   O   6    5.9003     3.6755     1.7725     3.9971     5.5155     0.0000 
   O   7    4.2500     4.4204     3.0421     2.3258     3.7841     1.7321 
   N   8    4.6389     4.0456     5.2199     6.0642     5.9347     5.8990 
   N   9    3.0051     4.0356     3.6048     2.7791     3.3551     3.1932 
   N  10    4.9417     3.5292     2.0421     3.3153     4.6903     1.0000 
   C  11    3.4796     3.6047     4.0355     4.2816     4.4326     4.2870 
   C  12    3.7250     4.0662     4.8533     5.0795     4.9564     5.2604 
   C  13    2.5949     4.3090     4.3073     3.3524     3.4355     4.1368 
   C  14    1.7685     5.2612     5.2999     3.4081     2.9789     5.0142 
   C  15    2.2127     5.5875     5.9463     4.3685     3.7136     5.8682 
   C  16    3.2047     5.0643     5.7525     5.1164     4.6516     5.9750 
   C  17    4.4697     2.8207     3.6940     5.1114     5.4023     4.3578 
   C  18    5.0595     3.2593     4.5647     6.1077     6.2045     5.4172 
   C  19    4.2049     2.7047     3.0570     4.3749     4.8872     3.4974 
   C  20    2.2080     6.5427     6.9227     4.8505     3.8576     6.7812 
   C  21    3.8846     5.7981     6.7057     6.1082     5.4577     7.0367 
   C  22    0.9808     5.9140     5.6426     2.6457     2.0000     5.0419 
   C  23    3.9728     3.0571     2.7047     3.5491     4.3253     2.6806 
   C  24    1.7685     7.3294     7.5112     4.6649     3.3829     7.1589 
   C  25    5.2258     1.7648     2.7047     5.3036     5.9133     3.6666 
   C  26    1.6765     5.6680     5.0706     1.7320     1.7320     4.2366 
   C  27    4.8356     2.7047     1.7648     3.8194     4.9251     1.7321 
   C  28    0.9808     7.4690     7.3811     3.8870     2.4605     6.8035 
   C  29    5.9217     1.0000     1.7648     5.5073     6.3824     3.0566 
   C  30    5.7524     1.7648     1.0000     4.8491     5.9450     2.0214 
   C  31    1.9244     6.4720     5.6324     1.0000     1.0000     4.5221 
   H  32    4.1173     4.5951     5.5952     5.8072     5.5062     6.0947 
   H  33    2.1850     4.7875     4.4235     2.5062     2.6882     3.9012 
   H  34    1.6421     5.2713     4.9827     2.5700     2.3778     4.4447 
   H  35    2.8235     5.9835     6.5658     5.1968     4.4209     6.6264 
   H  36    3.8093     5.0283     5.9298     5.7101     5.2712     6.3161 
   H  37    3.2216     5.6605     6.3713     5.4327     4.7779     6.5579 
   H  38    4.4511     2.5313     3.1338     4.7330     5.2048     3.7379 
   H  39    5.0689     2.2648     3.3922     5.5255     5.9375     4.2961 
   H  40    5.5275     2.7205     4.1962     6.3301     6.5753     5.2199 
   H  41    5.5422     3.5302     5.0195     6.7141     6.7546     5.9744 
   H  42    4.5041     5.8745     6.9512     6.6941     6.0763     7.4138 
   H  43    4.0132     6.4150     7.3153     6.4408     5.6402     7.6010 
   H  44    2.8459     4.4938     3.8069     2.1683     2.9056     3.0911 
   H  45    0.8358     6.3212     5.8703     2.1964     1.3806     5.0870 
   H  46    2.2853     7.8723     8.1135     5.2078     3.8289     7.7789 
   H  47    5.4848     1.8798     3.2042     5.8159     6.3077     4.2736 
   H  48    2.2869     5.3909     4.6101     1.4155     2.0295     3.6610 
   H  49    1.9920     5.0874     4.6158     2.1828     2.3451     3.9612 
   H  50    1.5624     8.0359     7.9939     4.4073     2.8718     7.4217 
   H  51    1.0367     7.8639     7.6346     3.6950     2.1090     6.9210 
   H  52    3.2757     7.0509     5.8265     0.6200     1.8397     4.3762 

              O   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    5.2874     0.0000 
   N   9    1.9585     3.4712     0.0000 
   N  10    1.0000     5.0704     2.1943     0.0000 
   C  11    3.4574     1.8608     1.6117     3.3694     0.0000 
   C  12    4.4496     0.9942     2.5575     4.3606     1.0000     0.0000 
   C  13    2.9474     2.7120     0.9940     3.1470     1.0000     1.7320 
   C  14    3.6423     2.9620     1.8227     4.0144     1.7320     2.0000 
   C  15    4.5948     2.5098     2.6955     4.8762     2.0000     1.7320 
   C  16    4.9374     1.5514     2.9791     5.0226     1.7320     1.0000 
   C  17    3.9141     1.5579     2.3406     3.5702     0.9941     1.2529 
   C  18    5.0258     0.8097     3.3789     4.6677     1.8318     1.3511 
   C  19    3.0154     2.4052     1.6095     2.6735     0.9941     1.8227 
   C  20    5.4183     3.1727     3.5893     5.7833     2.9741     2.5753 
   C  21    6.0280     1.8319     4.0696     6.0962     2.7577     1.8524 
   C  22    3.4637     3.9422     2.0389     4.0612     2.5754     2.9741 
   C  23    2.0214     3.3288     0.9941     1.7649     1.6094     2.5961 
   C  24    5.6513     4.1404     4.0006     6.1619     3.7250     3.4795 
   C  25    3.6553     2.5314     2.5936     3.0571     1.8469     2.3449 
   C  26    2.5735     4.4428     1.6326     3.2964     2.7801     3.4487 
   C  27    1.7320     4.1675     1.8471     1.0001     2.5936     3.5456 
   C  28    5.1884     4.7149     3.7807     5.8275     3.9147     3.9147 
   C  29    3.5215     3.5542     3.0378     2.7047     2.7494     3.3636 
   C  30    2.6805     4.2601     2.7494     1.7648     3.0377     3.8566 
   C  31    2.7900     5.4386     2.4930     3.6904     3.7731     4.4445 
   H  32    5.2954     0.6766     3.3861     5.2058     1.8500     0.8501 
   H  33    2.4530     3.5589     0.8207     2.9055     1.8221     2.5733 
   H  34    2.9371     3.6212     1.3779     3.4532     2.0578     2.6284 
   H  35    5.4179     2.4018     3.4915     5.6447     2.5343     1.9294 
   H  36    5.3979     1.1593     3.4519     5.3949     2.0296     1.0813 
   H  37    5.4536     1.9462     3.4999     5.5943     2.3451     1.5967 
   H  38    3.3563     2.1720     1.9616     2.9603     1.0742     1.7247 
   H  39    4.1045     1.8596     2.7498     3.6149     1.5899     1.8133 
   H  40    5.0307     1.4226     3.5567     4.5560     2.1435     1.8903 
   H  41    5.6393     0.9694     3.9960     5.2550     2.4329     1.8206 
   H  42    6.5013     1.8290     4.5502     6.4999     3.1314     2.1564 
   H  43    6.5283     2.4237     4.5732     6.6478     3.3404     2.4634 
   H  44    1.6000     4.0610     0.6200     2.1091     2.2100     3.1226 
   H  45    3.4205     4.5567     2.3265     4.1417     3.1227     3.5828 
   H  46    6.2672     4.5152     4.6180     6.7818     4.2758     3.9429 
   H  47    4.2580     2.1764     3.0594     3.6771     2.0114     2.2349 
   H  48    1.9706     4.6500     1.4418     2.7493     2.8709     3.6677 
   H  49    2.4130     3.8939     1.0639     2.9802     2.1779     2.9038 
   H  50    5.7990     5.1061     4.3966     6.4469     4.4566     4.3690 
   H  51    5.2504     5.2899     4.0352     5.9702     4.3691     4.4566 
   H  52    2.7845     6.6709     3.3983     3.7845     4.8981     5.6833 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   C  16    2.0000     1.7320     1.0000     0.0000 
   C  17    1.9699     2.7119     2.8171     2.2458     0.0000 
   C  18    2.8133     3.3083     3.0684     2.2035     1.1132     0.0000 
   C  19    1.6117     2.5576     2.9792     2.6955     0.9072     2.0195 
   C  20    2.6676     1.7818     0.9808     1.6404     3.7451     3.8430 
   C  21    3.0881     2.7008     1.7666     1.0905     3.0608     2.6360 
   C  22    1.6404     0.9808     1.7818     2.6676     3.5692     4.2608 
   C  23    1.6094     2.5961     3.2999     3.2999     1.8953     3.0084 
   C  24    3.2047     2.2127     1.7685     2.5948     4.5833     4.7846 
   C  25    2.6315     3.5391     3.8227     3.3316     1.0938     1.8615 
   C  26    1.7853     1.6765     2.6411     3.3936     3.7178     4.5983 
   C  27    2.6286     3.5968     4.3338     4.3126     2.6319     3.7087 
   C  28    3.1781     2.2080     2.2080     3.1780     4.8632     5.2634 
   C  29    3.3620     4.3361     4.7494     4.3374     2.1211     2.8450 
   C  30    3.3609     4.3599     4.9653     4.7526     2.7173     3.6432 
   C  31    2.7826     2.6012     3.5048     4.3332     4.6951     5.5959 
   H  32    2.5045     2.5343     1.9294     0.9341     1.9070     1.4483 
   H  33    0.8500     1.1947     2.1747     2.7068     2.7450     3.6510 
   H  34    1.0684     0.8500     1.8429     2.5474     3.0375     3.8325 
   H  35    2.5045     1.8500     0.8501     0.9341     3.1628     3.1124 
   H  36    2.5068     2.3451     1.5967     0.6200     2.2781     1.9279 
   H  37    2.5068     2.0295     1.0813     0.6200     2.8494     2.6850 
   H  38    1.8609     2.7555     3.0681     2.6654     0.6199     1.7079 
   H  39    2.5286     3.3196     3.4322     2.8132     0.6200     1.1742 
   H  40    3.1431     3.7607     3.6223     2.7994     1.2190     0.6200 
   H  41    3.3988     3.8184     3.4607     2.5186     1.7252     0.6200 
   H  42    3.5894     3.2873     2.3772     1.6040     3.2600     2.6275 
   H  43    3.5811     3.0660     2.0762     1.6262     3.6799     3.2325 
   H  44    1.4478     2.0432     3.0068     3.4393     2.9602     3.9960 
   H  45    2.1472     1.5984     2.3749     3.2834     4.1106     4.8522 
   H  46    3.8064     2.8212     2.2854     3.0028     5.0956     5.2061 
   H  47    2.9248     3.7433     3.8681     3.2331     1.0555     1.4170 
   H  48    1.9380     2.1165     3.1128     3.7651     3.7290     4.7006 
   H  49    1.1963     1.3448     2.3448     2.9681     3.1022     4.0050 
   H  50    3.7660     2.7806     2.6380     3.5549     5.3821     5.7050 
   H  51    3.5549     2.6380     2.7806     3.7660     5.3402     5.8077 
   H  52    3.9608     3.9613     4.8990     5.6836     5.7314     6.7256 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.9580     0.0000 
   C  21    3.6679     1.8317     0.0000 
   C  22    3.2406     2.2127     3.5483     0.0000 
   C  23    0.9941     4.2610     4.3563     2.9957     0.0000 
   C  24    4.6700     0.9808     2.7765     2.2080     4.8085     0.0000 
   C  25    1.0354     4.7790     4.1477     4.2685     1.7655     5.5678 
   C  26    3.1583     3.1962     4.3763     1.0000     2.6176     3.1900 
   C  27    1.7655     5.2909     5.3512     3.8809     1.0355     5.8068 
   C  28    4.7648     1.7685     3.5947     1.7685     4.6976     0.9808 
   C  29    1.7895     5.7220     5.1806     4.9430     2.0571     6.4581 
   C  30    2.0571     5.9443     5.7090     4.7794     1.7895     6.5631 
   C  31    4.0824     3.8997     5.2678     1.7320     3.4233     3.6689 
   H  32    2.6228     2.5148     1.2068     3.5070     3.4409     3.4895 
   H  33    2.2032     2.9653     3.7658     1.2191     1.7950     3.2579 
   H  34    2.6224     2.5216     3.5464     0.6645     2.3315     2.7250 
   H  35    3.5259     0.8085     1.0703     2.5746     3.9987     1.7880 
   H  36    2.9037     2.0685     0.7827     3.2873     3.6387     3.0485 
   H  37    3.3146     1.2921     0.6854     2.8630     3.8922     2.2719 
   H  38    0.3624     4.0357     3.5748     3.5012     1.3389     4.7992 
   H  39    1.1572     4.3502     3.5416     4.1524     2.1080     5.1997 
   H  40    2.0359     4.4334     3.2533     4.6814     3.0188     5.3616 
   H  41    2.6272     4.1419     2.7063     4.7873     3.6195     5.1097 
   H  42    3.9687     2.4236     0.6200     4.1571     4.7405     3.3421 
   H  43    4.2700     1.8290     0.6200     3.8220     4.9245     2.6654 
   H  44    2.2072     3.8183     4.5216     1.9523     1.4478     4.0873 
   H  45    3.6996     2.6854     4.1382     0.6200     3.3183     2.4809 
   H  46    5.2376     1.3685     2.9785     2.8154     5.4138     0.6200 
   H  47    1.4501     4.7830     3.9197     4.5582     2.3196     5.6358 
   H  48    3.0495     3.7521     4.7965     1.5967     2.3448     3.8005 
   H  49    2.5421     3.0549     4.0038     1.0812     2.0579     3.2392 
   H  50    5.3357     1.9988     3.8121     2.3884     5.3049     1.0367 
   H  51    5.1640     2.3885     4.2139     1.9988     4.9936     1.5624 
   H  52    4.9913     5.3148     6.6533     3.1407     4.1519     5.0421 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.1819     0.0000 
   C  27    2.0571     3.3205     0.0000 
   C  28    5.7434     2.6243     5.6277     0.0000 
   C  29    1.0356     4.6698     1.7895     6.5375     0.0000 
   C  30    1.7895     4.3074     1.0355     6.4866     1.0355     0.0000 
   C  31    5.0853     0.9999     3.9526     2.8896     5.4733     4.9803 
   H  32    2.9742     4.1239     4.3717     4.1107     4.0098     4.6093 
   H  33    3.2350     0.9741     2.6623     2.9713     3.7986     3.5678 
   H  34    3.6567     0.8488     3.2234     2.4081     4.2935     4.1150 
   H  35    4.2379     3.4769     5.0322     2.5393     5.2269     5.5701 
   H  36    3.3658     3.9951     4.6131     3.7200     4.3982     4.9349 
   H  37    3.9399     3.7011     4.9131     3.0050     4.9515     5.3715 
   H  38    0.7838     3.4817     2.0131     4.9597     1.6907     2.1422 
   H  39    0.6877     4.2289     2.6262     5.4812     1.6949     2.4711 
   H  40    1.5595     4.9156     3.5656     5.7955     2.4376     3.3343 
   H  41    2.3496     5.1791     4.2833     5.6686     3.2657     4.1378 
   H  42    4.3129     4.9636     5.7020     4.1919     5.3469     5.9659 
   H  43    4.7675     4.7165     5.9315     3.5739     5.8001     6.3174 
   H  44    3.1581     1.2645     2.0567     3.7185     3.4949     3.0533 
   H  45    4.7349     0.8509     4.1088     1.8061     5.3335     5.0654 
   H  46    6.1076     3.7869     6.4178     1.3684     7.0208     7.1587 
   H  47    0.6200     4.5879     2.6771     5.9129     1.4502     2.3489 
   H  48    4.0318     0.6200     2.8964     3.2424     4.3924     3.9157 
   H  49    3.5692     0.6200     2.8514     2.8478     4.0928     3.7988 
   H  50    6.2972     3.2294     6.2432     0.6200     7.1167     7.0927 
   H  51    6.1678     2.6853     5.8704     0.6200     6.9099     6.7782 
   H  52    5.9113     2.2900     4.3660     4.2001     6.0835     5.3864 

              C  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   H  32    5.1006     0.0000 
   H  33    1.9541     3.3169     0.0000 
   H  34    1.8238     3.2794     0.5632     0.0000 
   H  35    4.3065     1.7320     3.0182     2.6911     0.0000 
   H  36    4.9447     0.4840     3.2658     3.1467     1.2706     0.0000 
   H  37    4.5840     1.2707     3.1296     2.8785     0.4839     0.7970 
   H  38    4.4201     2.4688     2.5166     2.9041     3.5403     2.7968 
   H  39    5.1855     2.3466     3.2561     3.5950     3.7414     2.7669 
   H  40    5.9011     2.0682     3.9473     4.1986     3.7183     2.5474 
   H  41    6.1786     1.6350     4.2432     4.3949     3.3667     2.1090 
   H  42    5.8700     1.3566     4.3106     4.1259     1.6856     1.1082 
   H  43    5.5540     1.8205     4.1963     3.9149     1.2475     1.4020 
   H  44    1.9784     3.9320     0.8534     1.3624     3.8407     3.9545 
   H  45    1.2185     4.1270     1.5349     1.0833     3.1362     3.9034 
   H  46    4.2080     3.8463     3.8779     3.3442     2.1143     3.3804 
   H  47    5.5275     2.7156     3.6201     3.9855     4.1643     3.1536 
   H  48    1.0812     4.4106     1.0960     1.2701     3.9612     4.3417 
   H  49    1.5967     3.6251     0.3577     0.5343     3.1948     3.5456 
   H  50    3.4205     4.4727     3.5895     3.0263     2.8062     4.0491 
   H  51    2.7271     4.7001     3.2145     2.6632     3.1561     4.3214 
   H  52    1.4158     6.3980     3.1121     3.1377     5.7127     6.2844 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.2840     0.0000 
   H  39    3.4004     0.7953     0.0000 
   H  40    3.2989     1.6807     0.9414     0.0000 
   H  41    2.9040     2.3037     1.6829     0.8319     0.0000 
   H  42    1.2995     3.8250     3.6639     3.2188     2.5529     0.0000 
   H  43    1.0755     4.1878     4.1605     3.8458     3.2544     0.7971 
   H  44    3.9130     2.5647     3.3573     4.1756     4.6121     5.0353 
   H  45    3.4532     3.9867     4.6757     5.2518     5.3898     4.7516 
   H  46    2.5839     5.3485     5.7059     5.8002     5.4810     3.4858 
   H  47    3.8120     1.1077     0.4362     0.9928     1.8164     4.0021 
   H  48    4.1375     3.3977     4.1791     4.9469     5.3037     5.3621 
   H  49    3.3498     2.8627     3.6091     4.3049     4.5944     4.5660 
   H  50    3.2885     5.5149     6.0021     6.2591     6.0714     4.3784 
   H  51    3.6184     5.3859     5.9530     6.3218     6.2349     4.8118 
   H  52    5.9728     5.3501     6.1432     6.9501     7.3310     7.2474 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.9874     0.0000 
   H  45    4.3788     2.0736     0.0000 
   H  46    2.7386     4.7066     3.0474     0.0000 
   H  47    4.5359     3.6517     5.0685     6.1404     0.0000 
   H  48    5.1824     0.8978     1.4531     4.4014     4.4996     0.0000 
   H  49    4.4028     0.8712     1.2668     3.8563     3.9683     0.7970 
   H  50    3.6912     4.3380     2.3977     1.1115     6.4366     3.8448 
   H  51    4.1901     3.8805     1.8345     1.8301     6.3794     3.2798 
   H  52    6.9600     2.7859     2.6307     5.5528     6.4298     2.0285 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    3.4675     0.0000 
   H  51    3.0287     0.7726     0.0000 
   H  52    2.7806     4.6730     3.9266     0.0000 



ATOMIC CHARGES
   O   1   -0.3716621238
   O   2   -0.2835783865
   O   3   -0.2764836756
   O   4   -0.4805511078
   O   5   -0.2509256689
   O   6   -0.5758865643
   O   7    0.0416326649
   N   8   -0.2945750283
   N   9   -0.3341589938
   N  10    0.0856945680
   C  11    0.0331283578
   C  12    0.0226958370
   C  13    0.0376971676
   C  14    0.0116031713
   C  15   -0.0102747188
   C  16   -0.0294716040
   C  17   -0.0272855934
   C  18    0.0004312138
   C  19   -0.0065855851
   C  20   -0.0538265417
   C  21    0.0206866159
   C  22    0.0741836772
   C  23    0.1137074616
   C  24   -0.0579415343
   C  25   -0.0050347796
   C  26    0.0713056835
   C  27    0.3438981538
   C  28    0.0665270794
   C  29    0.2325334151
   C  30    0.3033099183
   C  31    0.3071978106
   H  32    0.0472029393
   H  33    0.0510300444
   H  34    0.0349869279
   H  35    0.0350592948
   H  36    0.0286404506
   H  37    0.0286404506
   H  38    0.0287165789
   H  39    0.0287165789
   H  40    0.0426974270
   H  41    0.0426974270
   H  42    0.0472642591
   H  43    0.0472642591
   H  44    0.1465918483
   H  45    0.0604822484
   H  46    0.0594757900
   H  47    0.0660466546
   H  48    0.0403123036
   H  49    0.0403123036
   H  50    0.0604095427
   H  51    0.0604095427
   H  52    0.2950522385


BOND ANGLES
  22    1   28   C3   O3   C3    128.725
  31    4   52   C2   O3   HO    120.005
  12    8   18   C3   N3   C3     96.477
  12    8   21   C3   N3   C3     75.490
  18    8   21   C3   N3   C3    171.967
  13    9   23   C3  Npl   C2    108.097
  13    9   44   C3  Npl   HC    125.959
  23    9   44   C2  Npl   HC    125.944
   6   10    7   O-  Ntr   O2    120.008
   6   10   27   O-  Ntr   C2    119.999
   7   10   27   O2  Ntr   C2    119.993
  12   11   13   C3   C3   C3    119.999
  12   11   17   C3   C3   C3     77.851
  12   11   19   C3   C3   C2    132.149
  13   11   17   C3   C3   C3    162.151
  13   11   19   C3   C3   C2    107.852
  17   11   19   C3   C3   C2     54.299
   8   12   11   N3   C3   C3    137.852
   8   12   16   N3   C3   C3    102.147
   8   12   32   N3   C3   HC     42.145
  11   12   16   C3   C3   C3    120.001
  11   12   32   C3   C3   HC    179.974
  16   12   32   C3   C3   HC     60.003
   9   13   11  Npl   C3   C3    107.854
   9   13   14  Npl   C3   C3    132.146
   9   13   33  Npl   C3   HC     52.146
  11   13   14   C3   C3   C3    120.001
  11   13   33   C3   C3   HC    159.999
  14   13   33   C3   C3   HC     80.000
  13   14   15   C3   C3   C3    120.001
  13   14   22   C3   C3   C3    111.816
  13   14   34   C3   C3   HC     70.015
  15   14   22   C3   C3   C3    128.184
  15   14   34   C3   C3   HC    169.984
  22   14   34   C3   C3   HC     41.800
  14   15   16   C3   C3   C3    119.999
  14   15   20   C3   C3   C2    128.189
  14   15   35   C3   C3   HC    179.974
  16   15   20   C3   C3   C2    111.812
  16   15   35   C3   C3   HC     59.998
  20   15   35   C2   C3   HC     51.814
  12   16   15   C3   C3   C3    120.001
  12   16   36   C3   C3   HC     80.006
  12   16   37   C3   C3   HC    159.996
  15   16   36   C3   C3   HC    159.993
  15   16   37   C3   C3   HC     80.004
  36   16   37   HC   C3   HC     79.990
  11   17   18   C3   C3   C3    120.641
  11   17   38   C3   C3   HC     79.784
  11   17   39   C3   C3   HC    159.574
  18   17   38   C3   C3   HC    159.575
  18   17   39   C3   C3   HC     79.785
  38   17   39   HC   C3   HC     79.790
   8   18   17   N3   C3   C3    107.179
   8   18   40   N3   C3   HC    168.544
   8   18   41   N3   C3   HC     84.274
  17   18   40   C3   C3   HC     84.277
  17   18   41   C3   C3   HC    168.547
  40   18   41   HC   C3   HC     84.269
  11   19   23   C3   C2   C2    108.096
  11   19   25   C3   C2   C2    131.013
  23   19   25   C2   C2   C2    120.890
  15   20   21   C3   C2   C3     70.551
  15   20   24   C3   C2   C2    128.724
  21   20   24   C3   C2   C2    160.725
   8   21   20   N3   C3   C2    120.000
   8   21   42   N3   C3   HC     79.991
   8   21   43   N3   C3   HC    159.995
  20   21   42   C2   C3   HC    160.008
  20   21   43   C2   C3   HC     80.005
  42   21   43   HC   C3   HC     80.004
   1   22   14   O3   C3   C3    128.726
   1   22   26   O3   C3   C3    115.637
   1   22   45   O3   C3   HC     57.818
  14   22   26   C3   C3   C3    115.636
  14   22   45   C3   C3   HC    173.456
  26   22   45   C3   C3   HC     57.819
   9   23   19  Npl   C2   C2    108.101
   9   23   27  Npl   C2   C2    131.020
  19   23   27   C2   C2   C2    120.879
  20   24   28   C2   C2   C3    128.725
  20   24   46   C2   C2   HC    115.645
  28   24   46   C3   C2   HC    115.630
  19   25   29   C2   C2   C2    119.555
  19   25   47   C2   C2   HC    120.225
  29   25   47   C2   C2   HC    120.220
  22   26   31   C3   C3   C2    119.999
  22   26   48   C3   C3   HC    159.998
  22   26   49   C3   C3   HC     79.998
  31   26   48   C2   C3   HC     80.003
  31   26   49   C2   C3   HC    160.003
  48   26   49   HC   C3   HC     79.999
  10   27   23  Ntr   C2   C2    120.222
  10   27   30  Ntr   C2   C2    120.218
  23   27   30   C2   C2   C2    119.561
   1   28   24   O3   C3   C2    128.726
   1   28   50   O3   C3   HC    154.179
   1   28   51   O3   C3   HC     77.094
  24   28   50   C2   C3   HC     77.095
  24   28   51   C2   C3   HC    154.180
  50   28   51   HC   C3   HC     77.085
   2   29   25   O2   C2   C2    120.220
   2   29   30   O2   C2   C2    120.225
  25   29   30   C2   C2   C2    119.555
   3   30   27   O2   C2   C2    120.224
   3   30   29   O2   C2   C2    120.216
  27   30   29   C2   C2   C2    119.560
   4   31    5   O3   C2   O2    119.998
   4   31   26   O3   C2   C3    119.999
   5   31   26   O2   C2   C3    120.003


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


CHIRAL ATOMS
  25   29   30   27      0.026
  25   29   30   27      0.026
  25   29   30   27      0.026
  25   29   30   27      0.026
  25   29   30   27      0.026
  25   29   30   27      0.026
  25   29   30   27      0.026