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(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyl-tetrahydrofuran-2-carboxamide ID: AN-17022
CAS:163042-96-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1cc(CNc2nc(Cl)nc3n([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC)cnc23)ccc1	3035850
FORMULA: C18H18ClIN6O4
MASS: 544.7308
EXACT MASS: 544.0122788
INTERATOMIC DISTANCES

              I   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   I   1    0.0000 
  Cl   2    6.5574     0.0000 
   O   3    9.0633     3.6241     0.0000 
   O   4    9.5198     5.6345     2.5877     0.0000 
   O   5   11.2138     6.2115     2.5876     2.1756     0.0000 
   O   6   10.6072     4.3715     2.0885     4.3155     3.1718     0.0000 
   N   7    7.6942     3.5497     1.7821     2.1756     3.5202     3.8542 
   N   8    6.4417     3.9774     3.3814     3.0784     4.9130     5.4269 
   N   9   11.7274     5.8612     2.6766     3.8542     1.9908     1.7321 
   N  10    7.0000     1.7321     2.1934     3.9113     4.7032     3.6330 
   N  11    4.3589     3.4641     4.8169     5.2094     6.8567     6.5882 
   N  12    5.2915     1.7320     3.8947     5.1423     6.3086     5.3158 
   C  13    9.4536     4.9227     1.6181     1.0000     1.7820     3.3317 
   C  14    8.6560     3.9283     1.0001     1.7820     2.5876     3.0608 
   C  15   10.2721     5.2320     1.6180     1.7820     1.0000     2.6767 
   C  16   10.0523     4.5294     1.0000     2.5877     1.7820     1.7320 
   C  17   10.7718     4.8641     1.7819     3.5201     2.1755     1.0000 
   C  18    6.9282     2.6458     2.1714     3.1697     4.3632     4.0345 
   C  19    7.4289     4.2473     2.7054     2.0931     3.9416     4.7937 
   C  20    6.0828     3.0000     3.1378     3.6047     5.1318     5.0345 
   C  21    5.1962     2.6458     3.8823     4.6034     6.0594     5.5979 
   C  22   12.4707     6.3639     3.5128     4.8529     2.9190     2.0001 
   C  23    6.2450     1.0000     3.1683     4.8473     5.7009     4.3805 
   C  24    3.4641     3.6055     5.6062     6.1917     7.7714     7.2385 
   C  25    2.6457     4.5826     6.5238     6.8763     8.5844     8.2137 
   C  26    1.7320     5.0000     7.3340     7.8410     9.4907     8.9137 
   C  27    3.0000     5.2915     6.7427     6.7106     8.5796     8.5757 
   C  28    1.0000     6.0000     8.2412     8.5691    10.3136     9.8754 
   C  29    2.6458     6.2450     7.7198     7.5484     9.4820     9.5714 
   C  30    1.7320     6.5574     8.4156     8.4367    10.3096    10.1785 
   H  31   10.0135     5.5252     2.1027     0.9063     1.3313     3.5452 
   H  32    8.2544     3.3088     0.9064     2.3794     3.0989     2.9521 
   H  33   10.7378     5.4188     1.8210     2.3794     0.9063     2.3059 
   H  34    9.8686     4.0794     0.9063     3.0990     2.3793     1.2582 
   H  35   10.0926     6.2237     3.0317     0.6200     2.0051     4.5737 
   H  36   11.3509     6.6322     3.0317     2.0050     0.6201     3.7869 
   H  37    7.8591     4.8521     2.9613     1.7094     3.7514     5.0292 
   H  38   11.8887     6.2290     2.8379     3.5519     1.5115     2.2901 
   H  39   12.8814     6.8858     3.8472     4.8642     2.7922     2.5558 
   H  40   12.9488     6.7316     4.0685     5.4724     3.5143     2.3716 
   H  41   12.0778     5.8613     3.2631     4.9204     3.1644     1.4957 
   H  42    4.4726     4.0130     4.9767     5.0505     6.8358     6.8511 
   H  43    3.8917     2.9898     5.1895     6.0088     7.4585     6.7310 
   H  44    3.1021     3.6167     5.9865     6.7361     8.2405     7.5086 
   H  45    1.8397     4.7206     7.3219     8.0313     9.5785     8.7926 
   H  46    3.6200     5.2100     6.3347     6.1525     8.0671     8.2300 
   H  47    3.1408     6.7056     7.9385     7.5636     9.5646     9.8491 
   H  48    1.8396     7.1725     9.0115     8.9559    10.8636    10.7902 

              N   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.6095     0.0000 
   N   9    4.3155     5.9104     0.0000 
   N  10    1.8227     2.5576     4.7679     0.0000 
   N  11    3.3392     2.1708     7.4922     3.0000     0.0000 
   N  12    2.9792     2.6956     6.4995     1.7321     1.7321     0.0000 
   C  13    1.7821     3.1330     3.0608     3.2529     5.0948     4.7006 
   C  14    1.0000     2.5788     3.3317     2.2532     4.3137     3.7443 
   C  15    2.5876     4.0687     2.0885     3.7037     5.9239     5.3136 
   C  16    2.5877     4.1898     1.7320     3.1861     5.7785     4.8942 
   C  17    3.5201     5.1296     1.0000     3.7895     6.5810     5.5213 
   C  18    0.9941     1.6118     4.8465     1.0000     2.6457     2.0000 
   C  19    0.9940     0.9941     5.0677     2.5961     3.1209     3.3000 
   C  20    1.6117     0.9941     5.7985     1.7320     1.7320     1.7321 
   C  21    2.5575     1.8227     6.5574     2.0000     1.0000     1.0001 
   C  22    5.2268     6.8332     1.0000     5.4720     8.3098     7.1956 
   C  23    2.6956     2.9792     5.6666     1.0001     2.6458     1.0000 
   C  24    4.2537     3.1697     8.2771     3.6056     1.0001     2.0000 
   C  25    5.0699     3.7997     9.2003     4.5826     1.7321     3.0000 
   C  26    5.9705     4.7719    10.0011     5.2915     2.6458     3.6055 
   C  27    5.1351     3.6733     9.4022     5.0000     2.0000     3.6056 
   C  28    6.8012     5.4920    10.9158     6.2450     3.4641     4.5826 
   C  29    6.0810     4.5699    10.3699     6.0000     3.0000     4.5826 
   C  30    6.8500     5.4054    11.0866     6.5574     3.6056     5.0000 
   H  31    2.3794     3.6338     2.9521     3.8681     5.6587     5.3174 
   H  32    0.9063     2.4825     3.5452     1.6480     3.9588     3.2110 
   H  33    3.0990     4.6297     1.4760     4.0048     6.4101     5.6768 
   H  34    2.6833     4.2865     1.8699     2.8979     5.6768     4.6297 
   H  35    2.7929     3.6541     3.8748     4.5079     5.8025     5.7621 
   H  36    3.6991     4.9613     2.5783     5.0559     6.9955     6.5925 
   H  37    1.4478     1.4479     5.0941     3.1773     3.6187     3.9140 
   H  38    4.3267     5.8833     0.6201     5.0078     7.5960     6.7268 
   H  39    5.4887     7.0791     1.1766     5.9003     8.6642     7.6316 
   H  40    5.8064     7.4154     1.6200     5.9513     8.8356     7.6610 
   H  41    5.0281     6.6364     1.1766     5.0834     7.9880     6.7883 
   H  42    3.3657     1.9728     7.6306     3.3533     0.6200     2.2901 
   H  43    3.9703     3.0970     7.8423     3.1102     1.0813     1.4332 
   H  44    4.7393     3.7506     8.6384     3.8982     1.5968     2.1943 
   H  45    6.0711     4.9981     9.9658     5.2100     2.8292     3.4849 
   H  46    4.6721     3.1545     8.9717     4.7206     1.7732     3.4849 
   H  47    6.2463     4.6822    10.5588     6.3328     3.3533     5.0104 
   H  48    7.4246     5.9519    11.6790     7.1725     4.2101     5.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.6180     0.0000 
   C  16    1.6181     1.6181     1.0000     0.0000 
   C  17    2.5876     2.5876     1.7820     0.9999     0.0000 
   C  18    2.7054     1.7763     3.3841     3.1373     3.9416     0.0000 
   C  19    2.1714     1.7763     3.1373     3.3841     4.3632     1.6094 
   C  20    3.3830     2.5818     4.1925     4.0730     4.9179     1.0000 
   C  21    4.3396     3.4782     5.0959     4.8625     5.6267     1.7320 
   C  22    4.0554     4.2636     3.0883     2.6457     1.7321     5.6730 
   C  23    4.2391     3.2419     4.7020     4.1481     4.6728     1.7321 
   C  24    6.0287     5.2001     6.8179     6.5914     7.3338     3.4641 
   C  25    6.8170     6.0458     7.6557     7.4962     8.2725     4.3589 
   C  26    7.7368     6.9270     8.5440     8.3215     9.0503     5.1962 
   C  27    6.7976     6.1343     7.7035     7.6736     8.5211     4.5826 
   C  28    8.5431     7.7778     9.3875     9.2193     9.9778     6.0828 
   C  29    7.7028     7.0809     8.6295     8.6389     9.5004     5.5678 
   C  30    8.5277     7.8468     9.4266     9.3641    10.1849     6.2450 
   H  31    0.6200     1.6153     0.9064     1.8211     2.6833     3.3200 
   H  32    1.6153     0.6200     2.1026     1.8211     2.6832     1.3264 
   H  33    1.6152     2.1027     0.6200     0.9063     1.3313     3.8146 
   H  34    2.1027     1.8211     1.6153     0.6200     0.9063     3.0410 
   H  35    1.4157     2.3266     1.9172     2.8491     3.6991     3.7868 
   H  36    1.9172     2.8491     1.4158     2.3266     2.7929     4.6094 
   H  37    2.0634     1.9693     3.0632     3.4888     4.4875     2.2072 
   H  38    2.8744     3.3269     1.8744     1.8397     1.4158     4.9653 
   H  39    4.1575     4.5008     3.1611     2.9083     2.1115     6.0185 
   H  40    4.6732     4.8550     3.7082     3.2379     2.2901     6.2111 
   H  41    4.0469     4.1072     3.1387     2.5121     1.5201     5.3771 
   H  42    5.0556     4.3636     5.9425     5.9012     6.7574     2.8292 
   H  43    5.7519     4.8718     6.4853     6.1851     6.8814     3.1022 
   H  44    6.5211     5.6561     7.2719     6.9820     7.6757     3.8917 
   H  45    7.8515     6.9956     8.6121     8.3189     8.9968     5.2330 
   H  46    6.2874     5.6715     7.2143     7.2398     8.1166     4.2029 
   H  47    7.7971     7.2410     8.7492     8.8275     9.7196     5.8193 
   H  48    9.0820     8.4234     9.9931     9.9536    10.7842     6.8428 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.6094     0.0000 
   C  21    2.5961     1.0000     0.0000 
   C  22    6.0222     6.6498     7.3496     0.0000 
   C  23    3.3000     2.0000     1.7321     6.3040     0.0000 
   C  24    4.1097     2.6458     1.7321     9.0471     3.0000     0.0000 
   C  25    4.7843     3.4641     2.6458     9.9944     4.0000     1.0000 
   C  26    5.7480     4.3589     3.4641    10.7556     4.5826     1.7320 
   C  27    4.6626     3.6055     3.0000    10.2531     4.5826     1.7321 
   C  28    6.4838     5.1962     4.3589    11.6928     5.5678     2.6457 
   C  29    5.5444     4.5826     4.0000    11.2323     5.5678     2.6458 
   C  30    6.3945     5.2915     4.5826    11.9147     6.0000     3.0000 
   H  31    2.6471     3.9634     4.9330     3.9495     4.8568     6.6066 
   H  32    1.8807     2.2534     3.0583     4.4104     2.6442     4.7904 
   H  33    3.7213     4.6799     5.5443     2.4757     4.9876     7.2751 
   H  34    3.5817     4.0237     4.7205     2.6332     3.8067     6.4280 
   H  35    2.6816     4.2177     5.2173     4.8559     5.4546     6.7898 
   H  36    3.9699     5.2951     6.2566     3.4691     6.0556     7.9401 
   H  37    0.6200     2.2072     3.1773     6.0760     3.9140     4.6173 
   H  38    4.9862     5.8761     6.6952     1.4157     5.9478     8.4260 
   H  39    6.2203     6.9743     7.7233     0.6199     6.7693     9.4381 
   H  40    6.6208     7.1968     7.8645     0.6200     6.7435     9.5459 
   H  41    5.8832     6.3693     7.0109     0.6200     5.8674     8.6829 
   H  42    2.9651     1.8397     1.4158     8.4892     3.1408     1.4158 
   H  43    3.9679     2.4059     1.4156     8.5791     2.4267     0.6200 
   H  44    4.6686     3.1512     2.1829     9.3697     3.1671     0.6199 
   H  45    5.9478     4.4726     3.5192    10.6798     4.4186     1.8396 
   H  46    4.1318     3.2069     2.7431     9.8467     4.4187     1.8397 
   H  47    5.6260     4.8212     4.3433    11.4471     5.9770     3.1408 
   H  48    6.9350     5.8809     5.1927    12.5151     6.6200     3.6200 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.0001     1.7321     0.0000 
   C  28    1.7320     1.0000     2.0000     0.0000 
   C  29    1.7321     2.0000     1.0000     1.7321     0.0000 
   C  30    2.0000     1.7320     1.7321     1.0000     1.0001     0.0000 
   H  31    7.3711     8.3042     7.3070     9.0909     8.1902     9.0391 
   H  32    5.6803     6.5224     5.8574     7.4068     6.8284     7.5434 
   H  33    8.1411     9.0063     8.2334     9.8724     9.1728     9.9487 
   H  34    7.3662     8.1458     7.6231     9.0718     8.6054     9.2815 
   H  35    7.4532     8.4250     7.2503     9.1340     8.0633     8.9693 
   H  36    8.7084     9.6407     8.6325    10.4276     9.5032    10.3643 
   H  37    5.2268     6.2083     5.0095     6.8951     5.8391     6.7319 
   H  38    9.3205    10.1572     9.4577    11.0473    10.4077    11.1633 
   H  39   10.3680    11.1581    10.5785    12.0798    11.5465    12.2610 
   H  40   10.5044    11.2427    10.7936    12.1908    11.7779    12.4409 
   H  41    9.6462    10.3746     9.9559    11.3265    10.9442    11.5914 
   H  42    1.8397     2.8292     1.7732     3.5192     2.7431     3.4849 
   H  43    1.5967     2.1829     2.3451     3.1512     3.2657     3.5889 
   H  44    1.0812     1.4155     2.0295     2.4059     2.8113     2.9560 
   H  45    1.4157     0.6200     2.2901     1.4158     2.6200     2.2900 
   H  46    1.4158     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  47    2.2901     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  48    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2247     0.0000 
   H  33    1.4809     2.4948     0.0000 
   H  34    2.3961     1.8120     1.4809     0.0000 
   H  35    1.0286     2.9396     2.4418     3.4161     0.0000 
   H  36    1.3373     3.4161     1.4982     2.9397     1.6712     0.0000 
   H  37    2.4216     2.2404     3.6753     3.7824     2.2426     3.6871 
   H  38    2.6479     3.6406     1.2670     2.1562     3.4861     2.0535 
   H  39    3.9596     4.7212     2.5425     3.0128     4.7881     3.2771 
   H  40    4.5685     4.9724     3.0957     3.1732     5.4677     4.0471 
   H  41    4.0360     4.1694     2.5620     2.3579     5.0005     3.7549 
   H  42    5.5859     4.0869     6.4646     5.8632     5.6200     6.9200 
   H  43    6.3477     4.4151     6.9099     5.9795     6.6194     7.6690 
   H  44    7.1106     5.2086     7.7031     6.7746     7.3406     8.4376 
   H  45    8.4360     6.5497     9.0443     8.0989     8.6286     9.7664 
   H  46    6.7786     5.4372     7.7598     7.2276     6.6802     8.0956 
   H  47    8.2536     7.0370     9.3114     8.8354     8.0494     9.5457 
   H  48    9.5820     8.1342    10.5232     9.8821     9.4758    10.9011 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.9375     0.0000 
   H  39    6.2138     1.3126     0.0000 
   H  40    6.6874     2.0033     0.8768     0.0000 
   H  41    5.9994     1.7478     1.2399     0.8768     0.0000 
   H  42    3.3884     7.6851     8.8072     9.0361     8.2059     0.0000 
   H  43    4.5207     8.0247     8.9920     9.0613     8.1924     1.6620 
   H  44    5.1944     8.8216     9.7867     9.8468     8.9762     2.0354 
   H  45    6.4456    10.1585    11.1083    11.1446    10.2710     3.1269 
   H  46    4.4453     8.9982    10.1480    10.4005     9.5761     1.3800 
   H  47    5.8601    10.5614    11.7337    12.0068    11.1877     3.0000 
   H  48    7.2473    11.7450    12.8544    13.0451    12.1980     4.0601 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.1355     1.3414     0.0000 
   H  46    2.3980     2.2859     2.8059     0.0000 
   H  47    3.7574     3.3700     3.2400     1.6200     0.0000 
   H  48    4.2079     3.5650     2.8059     2.8059     1.6200     0.0000 




ATOMIC CHARGES
   I   1   -0.0438062819
  Cl   2   -0.0409413259
   O   3   -0.3386904589
   O   4   -0.3846402909
   O   5   -0.3859942372
   O   6   -0.2728805612
   N   7   -0.2854571600
   N   8   -0.2305547172
   N   9   -0.3161684484
   N  10   -0.1975853670
   N  11   -0.3230959620
   N  12   -0.2003451316
   C  13    0.1289697083
   C  14    0.1672040352
   C  15    0.1198958493
   C  16    0.1650166163
   C  17    0.2444376261
   C  18    0.1689016347
   C  19    0.1004038883
   C  20    0.1475868375
   C  21    0.1514832659
   C  22    0.0001364310
   C  23    0.2264107269
   C  24    0.0357629276
   C  25   -0.0293850563
   C  26   -0.0439300439
   C  27   -0.0570160966
   C  28    0.0136872569
   C  29   -0.0604735160
   C  30   -0.0485906057
   H  31    0.0665510627
   H  32    0.0866542794
   H  33    0.0651668888
   H  34    0.0721093547
   H  35    0.2100869088
   H  36    0.2100202490
   H  37    0.1029985389
   H  38    0.1484349481
   H  39    0.0425935417
   H  40    0.0425935417
   H  41    0.0425935417
   H  42    0.1478533783
   H  43    0.0511147806
   H  44    0.0511147806
   H  45    0.0631084580
   H  46    0.0620796818
   H  47    0.0617976574
   H  48    0.0627868644


BOND ANGLES
  14    3   16   C3   O3   C3    108.001
  13    4   35   C3   O3   HO    119.998
  15    5   36   C3   O3   HO    119.996
  14    7   18   C3  Nar  Car    125.951
  14    7   19   C3  Nar  Car    125.947
  18    7   19  Car  Nar  Car    108.101
  19    8   20  Car  Nar  Car    108.092
  17    9   22   C2  Nam   C3    120.005
  17    9   38   C2  Nam   HC    120.005
  22    9   38   C3  Nam   HC    119.990
  18   10   23  Car  Nar  Car    120.001
  21   11   24  Car  Npl   C3    119.998
  21   11   42  Car  Npl   HC    120.002
  24   11   42   C3  Npl   HC    120.000
  21   12   23  Car  Nar  Car    119.998
   4   13   14   O3   C3   C3    125.998
   4   13   15   O3   C3   C3    126.002
   4   13   31   O3   C3   HC     63.000
  14   13   15   C3   C3   C3    108.000
  14   13   31   C3   C3   HC    171.002
  15   13   31   C3   C3   HC     63.003
   3   14    7   O3   C3  Nar    125.999
   3   14   13   O3   C3   C3    107.997
   3   14   32   O3   C3   HC     62.999
   7   14   13  Nar   C3   C3    126.004
   7   14   32  Nar   C3   HC     63.000
  13   14   32   C3   C3   HC    170.996
   5   15   13   O3   C3   C3    126.000
   5   15   16   O3   C3   C3    125.996
   5   15   33   O3   C3   HC     62.996
  13   15   16   C3   C3   C3    108.004
  13   15   33   C3   C3   HC    171.004
  16   15   33   C3   C3   HC     63.000
   3   16   15   O3   C3   C3    107.998
   3   16   17   O3   C3   C2    125.996
   3   16   34   O3   C3   HC     62.995
  15   16   17   C3   C3   C2    126.006
  15   16   34   C3   C3   HC    170.993
  17   16   34   C2   C3   HC     63.001
   6   17    9   O2   C2  Nam    119.999
   6   17   16   O2   C2   C3    120.003
   9   17   16  Nam   C2   C3    119.998
   7   18   10  Nar  Car  Nar    132.149
   7   18   20  Nar  Car  Car    107.850
  10   18   20  Nar  Car  Car    120.001
   7   19    8  Nar  Car  Nar    108.101
   7   19   37  Nar  Car   HC    125.951
   8   19   37  Nar  Car   HC    125.948
   8   20   18  Nar  Car  Car    107.855
   8   20   21  Nar  Car  Car    132.144
  18   20   21  Car  Car  Car    120.001
  11   21   12  Npl  Car  Nar    119.998
  11   21   20  Npl  Car  Car    120.001
  12   21   20  Nar  Car  Car    120.001
   9   22   39  Nam   C3   HC     90.009
   9   22   40  Nam   C3   HC    179.974
   9   22   41  Nam   C3   HC     90.003
  39   22   40   HC   C3   HC     89.997
  39   22   41   HC   C3   HC    179.974
  40   22   41   HC   C3   HC     89.991
   2   23   10   Cl  Car  Nar    120.001
   2   23   12   Cl  Car  Nar    120.001
  10   23   12  Nar  Car  Nar    119.998
  11   24   25  Npl   C3  Car    119.998
  11   24   43  Npl   C3   HC     79.998
  11   24   44  Npl   C3   HC    160.007
  25   24   43  Car   C3   HC    160.004
  25   24   44  Car   C3   HC     79.995
  43   24   44   HC   C3   HC     80.009
  24   25   26   C3  Car  Car    120.001
  24   25   27   C3  Car  Car    119.998
  26   25   27  Car  Car  Car    120.001
  25   26   28  Car  Car  Car    120.001
  25   26   45  Car  Car   HC    119.998
  28   26   45  Car  Car   HC    120.002
  25   27   29  Car  Car  Car    119.998
  25   27   46  Car  Car   HC    120.000
  29   27   46  Car  Car   HC    120.002
   1   28   26    I  Car  Car    120.001
   1   28   30    I  Car  Car    119.999
  26   28   30  Car  Car  Car    120.001
  27   29   30  Car  Car  Car    119.998
  27   29   47  Car  Car   HC    120.002
  30   29   47  Car  Car   HC    120.000
  28   30   29  Car  Car  Car    120.001
  28   30   48  Car  Car   HC    120.001
  29   30   48  Car  Car   HC    119.998


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


CHIRAL ATOMS
  47   29   30   48      0.026
  47   29   30   48      0.026
  47   29   30   48      0.026
  47   29   30   48      0.026