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5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide hydrochloride
5-[[(2-aminoacetyl)amino]methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide hydrochloride ID: AN-5697
CAS:85815-37-8
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(c(n2nc(nc2CNC(=O)CN)C(=O)N(C)C)cc1)C(=O)c1c(Cl)cccc1.Cl	9958041
FORMULA: C21H21Cl3N6O3
MASS: 511.7888
EXACT MASS: 510.0740716
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    5.2915     0.0000 
  Cl   3   10.5728     7.3698     0.0000 
   O   4    4.3589     1.7320     6.7647     0.0000 
   O   5    6.5814     2.6347     4.7490     2.2705     0.0000 
   O   6    5.1780     7.1343     7.8828     5.4049     6.2983     0.0000 
   N   7    4.0000     3.4641     6.5733     1.7321     3.0608     3.6778 
   N   8    4.6586     2.7193     6.0227     1.0943     2.0885     4.5663 
   N   9    5.5613     4.2523     5.0724     2.7111     2.6767     3.6778 
   N  10    5.5451     6.0421     6.2096     4.3401     4.7650     1.7320 
   N  11    7.2933     4.2874     3.3563     3.4266     1.7320     5.6417 
   N  12    7.1761     8.6702     7.6752     6.9526     7.3370     2.0000 
   C  13    3.0000     3.6055     7.5731     2.0000     3.8542     3.7212 
   C  14    4.6586     4.3133     6.0573     2.6082     3.3317     2.9999 
   C  15    2.6458     2.9999     8.1056     1.7320     3.9359     4.6746 
   C  16    4.6266     5.2315     6.5706     3.5032     4.3154     2.0000 
   C  17    2.6457     4.5826     8.1331     3.0000     4.7650     3.0274 
   C  18    5.5613     3.3397     5.0469     1.9713     1.7320     4.5662 
   C  19    1.7321     3.6055     9.1019     2.6457     4.8967     5.0173 
   C  20    3.4641     2.0000     7.7398     1.0000     3.2622     5.4345 
   C  21    1.7320     5.0000     9.1264     3.6056     5.5849     3.5337 
   C  22    1.0000     4.5826     9.5729     3.4641     5.6416     4.5266 
   C  23    3.6056     1.7320     8.4412     1.7320     3.7787     6.3669 
   C  24    6.4404     3.3406     4.3315     2.4347     1.0000     5.4573 
   C  25    5.7837     6.9477     6.9312     5.2255     5.7643     1.0000 
   C  26    4.5826     1.0000     8.2739     2.0000     3.5254     7.1568 
   C  27    3.0000     2.6457     9.4020     2.6457     4.7713     6.6226 
   C  28    6.7671     7.7724     6.8138     6.0721     6.3490     1.7321 
   C  29    8.1695     4.6246     2.7491     4.0967     2.0000     6.6152 
   C  30    7.3726     5.0595     3.2365     3.9387     2.6457     4.9942 
   C  31    5.0001     1.7321     9.0998     3.0000     4.3664     8.0761 
   C  32    3.6055     3.0000    10.1364     3.4641     5.4223     7.6067 
   C  33    4.5826     2.6458     9.9976     3.6056     5.2490     8.2792 
   H  34    4.0101     4.9404     7.0249     3.2124     4.3499     2.1942 
   H  35    4.4993     5.7136     7.0857     3.9820     4.9256     1.4331 
   H  36    3.1407     5.0104     7.9117     3.3533     4.8923     2.4141 
   H  37    1.8397     3.4849     9.4681     2.8292     5.0988     5.6356 
   H  38    1.8396     5.6199     9.5062     4.2100     6.1386     3.3479 
   H  39    6.0406     6.0418     5.6074     4.3907     4.5095     2.2901 
   H  40    2.3801     3.1407     9.5789     2.8292     5.0533     6.2338 
   H  41    7.3778     8.1662     6.6006     6.4914     6.5822     2.3451 
   H  42    6.7918     7.3692     6.2101     5.6972     5.8175     2.0295 
   H  43    8.4697     5.1905     2.2304     4.5386     2.5558     6.5125 
   H  44    6.7599     4.7246     3.8562     3.4658     2.5120     4.5082 
   H  45    7.4887     5.5747     3.3150     4.3424     3.2379     4.6559 
   H  46    7.9864     5.4447     2.6169     4.4479     2.9082     5.5073 
   H  47    8.7262     4.9249     2.5026     4.5731     2.3716     7.2223 
   H  48    7.9068     4.0746     3.3028     3.7062     1.4956     6.7733 
   H  49    5.6200     1.8397     9.0939     3.3533     4.4207     8.5715 
   H  50    3.4849     3.6200    10.7238     4.0130     6.0239     7.8451 
   H  51    5.0105     3.1408    10.5105     4.2100     5.7698     8.8798 
   H  52    7.7957     9.1828     7.7158     7.4762     7.7361     2.6201 
   H  53    6.8661     8.7502     8.2106     7.0204     7.5888     1.7732 
   H  54   10.6078     7.8730     1.0000     7.0688     5.2402     7.4536 

              N   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.0001     0.0000 
   N   9    1.6180     1.6181     0.0000 
   N  10    2.6767     3.3318     2.0885     0.0000 
   N  11    3.3318     2.6767     2.0886     3.9360     0.0000 
   N  12    5.2444     5.9717     4.6796     2.6457     6.2531     0.0000 
   C  13    1.0000     1.7821     2.5876     3.1718     4.3155     5.5229 
   C  14    1.0000     1.6181     0.9999     1.7320     3.0608     4.3588 
   C  15    1.7321     2.0886     3.3317     4.1647     4.7650     6.5130 
   C  16    1.7819     2.5876     1.7819     1.0000     3.8542     3.4641 
   C  17    1.7320     2.6767     3.0608     2.9449     5.0064     4.9582 
   C  18    1.6180     1.0000     1.0000     3.0608     1.7321     5.6741 
   C  19    2.6458     3.0883     4.2636     4.8208     5.7644     6.9582 
   C  20    2.0000     1.8366     3.3805     4.6618     4.3891     7.1650 
   C  21    2.6457     3.5129     4.0553     3.8169     5.9655     5.5301 
   C  22    3.0000     3.6779     4.5663     4.6746     6.2983     6.5191 
   C  23    3.0000     2.7494     4.3396     5.6582     5.1328     8.1396 
   C  24    2.5877     1.7820     1.7821     3.8543     0.9999     6.3804 
   C  25    3.5128     4.2636     3.0882     0.9999     4.8968     1.7320 
   C  26    3.6055     3.0936     4.7074     6.2772     5.0897     8.8414 
   C  27    3.6056     3.5686     5.0902     6.1572     6.0720     8.5001 
   C  28    4.3965     5.0580     3.7046     1.7320     5.2550     0.9999 
   C  29    4.2636     3.5128     3.0884     4.8968     1.0000     7.1144 
   C  30    3.3805     2.9963     1.8366     3.2622     1.0000     5.3833 
   C  31    4.5826     4.0935     5.7066     7.2586     5.9989     9.8025 
   C  32    4.5826     4.4633     6.0262     7.1550     6.8520     9.4956 
   C  33    5.0001     4.6832     6.2962     7.6540     6.8198    10.1038 
   H  34    1.4934     2.4338     2.0509     1.5968     4.1333     3.8917 
   H  35    2.2510     3.1347     2.3985     1.0812     4.4611     3.1021 
   H  36    1.8396     2.8379     2.8743     2.4044     4.9151     4.3383 
   H  37    3.1408     3.4493     4.7469     5.4204     6.1142     7.5782 
   H  38    3.1407     4.0544     4.4415     3.9157     6.4191     5.3420 
   H  39    2.8379     3.3269     1.8744     0.6200     3.4999     2.8292 
   H  40    3.4849     3.6212     5.0470     5.9123     6.2263     8.1539 
   H  41    4.8569     5.4471     4.0010     2.1829     5.3574     1.0812 
   H  42    4.0756     4.6503     3.2123     1.4155     4.6628     1.5967 
   H  43    4.5008     3.8473     3.1612     4.7807     1.1767     6.8411 
   H  44    2.7752     2.4661     1.2166     2.7858     1.1766     5.0812 
   H  45    3.5545     3.3326     1.9402     2.9393     1.6200     4.8691 
   H  46    3.9903     3.5557     2.4566     3.7805     1.1766     5.7367 
   H  47    4.8550     4.0686     3.7083     5.4995     1.6200     7.6654 
   H  48    4.1072     3.2630     3.1388     5.0864     1.1766     7.4296 
   H  49    5.0105     4.4303     6.0210     7.6741     6.1104    10.2519 
   H  50    5.0104     4.9754     6.5059     7.5149     7.4229     9.7729 
   H  51    5.6200     5.2927     6.9078     8.2730     7.3746    10.7153 
   H  52    5.7847     6.4712     5.1107     3.1408     6.5560     0.6201 
   H  53    5.2919     6.0895     4.9129     2.8292     6.6131     0.6200 
   H  54    6.6295     6.2156     5.0469     5.8562     3.6564     7.0253 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7820     0.0000 
   C  15    1.0001     2.6767     0.0000 
   C  16    2.1755     0.9999     3.1718     0.0000 
   C  17    1.0000     2.0886     1.7321     1.9908     0.0000 
   C  18    2.5876     1.6180     3.0608     2.5875     3.3317     0.0000 
   C  19    1.7321     3.5129     1.0000     3.8234     2.0000     4.0554 
   C  20    1.7321     2.9964     1.0000     3.7189     2.6458     2.8220 
   C  21    1.7320     3.0883     2.0000     2.9191     1.0000     4.2636 
   C  22    2.0000     3.6779     1.7321     3.7213     1.7320     4.5663 
   C  23    2.6458     3.9959     1.7320     4.7071     3.4641     3.6927 
   C  24    3.5202     2.5876     3.8543     3.5201     4.3155     1.0001 
   C  25    3.8233     2.6457     4.8208     1.7320     3.3576     4.0553 
   C  26    3.4641     4.5586     2.6457     5.3783     4.3589     3.9027 
   C  27    3.0000     4.5981     2.0000     5.1686     3.6055     4.5513 
   C  28    4.7901     3.4641     5.7900     2.6458     4.3570     4.7031 
   C  29    5.2268     4.0554     5.5849     4.8529     5.9655     2.6458 
   C  30    4.3771     2.8220     5.0068     3.4092     4.8972     2.0000 
   C  31    4.3590     5.5471     3.4641     6.3447     5.1962     4.8892 
   C  32    4.0000     5.5796     2.9999     6.1678     4.5826     5.4209 
   C  33    4.5826     5.9955     3.6055     6.6942     5.2915     5.5662 
   H  34    1.6410     1.0813     2.6398     0.6200     1.3710     2.6728 
   H  35    2.4209     1.5967     3.4137     0.6200     1.9656     3.2016 
   H  36    1.4157     1.8744     2.2901     1.5116     0.6200     3.3268 
   H  37    2.2901     4.0544     1.4158     4.4210     2.6200     4.4416 
   H  38    2.2900     3.4493     2.6200     3.1094     1.4158     4.7469 
   H  39    3.4874     1.8397     4.4530     1.4158     3.4065     2.8743 
   H  40    2.7431     4.4478     1.7732     4.9135     3.2070     4.6205 
   H  41    5.3198     3.8917     6.3191     3.1513     4.9377     4.9985 
   H  42    4.5814     3.1021     5.5771     2.4059     4.2727     4.2115 
   H  43    5.4888     4.1575     5.9357     4.8642     6.1555     2.9084 
   H  44    3.7683     2.2040     4.4277     2.8307     4.2772     1.4955 
   H  45    4.5273     2.8455     5.2476     3.2594     4.9311     2.3715 
   H  46    4.9887     3.4406     5.5947     4.0002     5.5172     2.5558 
   H  47    5.8064     4.6732     6.1203     5.4723     6.5663     3.2380 
   H  48    5.0280     4.0468     5.2840     4.9204     5.8355     2.5122 
   H  49    4.8708     5.9480     4.0130     6.7879     5.7415     5.1496 
   H  50    4.3433     5.9971     3.3532     6.5186     4.8212     5.9497 
   H  51    5.1928     6.6154     4.2100     7.3116     5.8809     6.1631 
   H  52    6.1066     4.8708     7.1007     4.0131     5.5668     6.1105 
   H  53    5.4579     4.4726     6.4283     3.5191     4.8001     5.8899 
   H  54    7.6219     5.9845     8.2568     6.3557     8.0720     5.2166 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.7321     3.0000     0.0000 
   C  22    1.0001     2.6458     1.0000     0.0000 
   C  23    2.0000     1.0000     3.6055     3.0000     0.0000 
   C  24    4.8530     3.4093     5.2268     5.4574     4.1337     0.0000 
   C  25    5.3402     5.4391     4.0684     5.0173     6.4191     4.8529 
   C  26    2.9999     1.7320     4.5826     4.0000     1.0000     4.1055 
   C  27    1.7320     1.7320     3.4641     2.6458     1.0000     5.0777 
   C  28    6.3356     6.3628     5.0596     6.0147     7.3528     5.3865 
   C  29    6.5827     5.0915     6.9085     7.1834     5.7268     1.7320 
   C  30    5.9833     4.8213     5.8919     6.3736     5.6704     1.7320 
   C  31    3.6055     2.6458     5.2915     4.5826     1.7321     5.0318 
   C  32    2.6457     2.6457     4.3589     3.4641     1.7320     5.8521 
   C  33    3.4641     3.0000     5.1962     4.3590     2.0000     5.8323 
   H  34    3.2298     3.2836     2.3113     3.1013     4.2494     3.6584 
   H  35    3.9303     4.0805     2.7672     3.6673     5.0440     4.1398 
   H  36    2.6200     3.1408     1.4158     2.2900     4.0130     4.3267 
   H  37    0.6200     1.8397     2.2901     1.4158     1.7732     5.1675 
   H  38    2.2901     3.6200     0.6200     1.4157     4.2100     5.7278 
   H  39    5.1902     4.8361     4.3259     5.1361     5.8356     3.5519 
   H  40    1.2347     1.8397     2.9436     2.0699     1.4158     5.2489 
   H  41    6.9023     6.8446     5.6650     6.6122     7.8408     5.5980 
   H  42    6.2035     6.0694     5.0631     5.9790     7.0676     4.8415 
   H  43    6.9356     5.5199     7.1246     7.4744     6.2109     2.1115 
   H  44    5.3948     4.3024     5.2719     5.7617     5.1880     1.5200 
   H  45    6.1967     5.1689     5.9310     6.4976     6.0629     2.2900 
   H  46    6.5776     5.3618     6.5118     6.9869     6.1775     2.1114 
   H  47    7.1135     5.5729     7.5006     7.7462     6.1482     2.2900 
   H  48    6.2716     4.7062     6.7428     6.9358     5.2714     1.5200 
   H  49    4.2100     3.1408     5.8809     5.1928     2.2901     5.1769 
   H  50    2.8291     3.1407     4.4726     3.5191     2.2901     6.4236 
   H  51    4.0130     3.6200     5.7415     4.8708     2.6200     6.3943 
   H  52    7.5662     7.7280     6.1495     7.1376     8.7092     6.7618 
   H  53    6.7903     7.1464     5.2750     6.2737     8.0996     6.6587 
   H  54    9.2368     8.0070     9.0720     9.6115     8.7859     4.6562 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.1098     0.0000 
   C  27    6.8178     1.7320     0.0000 
   C  28    1.0000     8.0016     7.7897     0.0000 
   C  29    5.8381     5.5252     6.7035     6.1246     0.0000 
   C  30    4.1595     5.7733     6.5487     4.3955     1.7320     0.0000 
   C  31    8.0729     1.0001     2.0000     8.9780     6.3562     6.7261 
   C  32    7.8169     2.0000     1.0000     8.7896     7.4033     7.4023 
   C  33    8.3934     1.7321     1.7321     9.3392     7.2486     7.4814 
   H  34    2.1828     4.9870     4.6390     3.1512     5.1307     3.8139 
   H  35    1.4155     5.7827     5.4071     2.4059     5.4580     3.9721 
   H  36    2.7482     4.8707     4.2100     3.7482     5.9000     4.6844 
   H  37    5.9571     2.7430     1.2347     6.9514     6.8817     6.4100 
   H  38    4.0128     5.1927     4.0130     4.9767     7.3809     6.2713 
   H  39    1.4157     6.3727     6.4158     1.8397     4.4275     2.7439 
   H  40    6.5050     2.2900     0.6200     7.4919     6.9259     6.6167 
   H  41    1.5968     8.4497     8.3180     0.6200     6.1688     4.4399 
   H  42    1.0812     7.6606     7.5717     0.6200     5.5177     3.7866 
   H  43    5.6772     6.0672     7.1725     5.8673     0.6201     1.5201 
   H  44    3.7304     5.3685     6.0344     4.0821     2.1115     0.6200 
   H  45    3.7637     6.2401     6.9008     3.8964     2.2901     0.6200 
   H  46    4.6320     6.2137     7.0800     4.7693     1.5200     0.6200 
   H  47    6.4305     5.8651     7.1375     6.6821     0.6200     2.2900 
   H  48    6.0584     5.0015     6.2609     6.4317     0.6200     2.1115 
   H  49    8.5199     1.4158     2.6200     9.4024     6.3733     6.8988 
   H  50    8.1241     2.6200     1.4158     9.1095     7.9976     7.9418 
   H  51    9.0077     2.2901     2.2901     9.9561     7.7645     8.0610 
   H  52    2.2901     9.3889     9.0928     1.4158     7.3733     5.6441 
   H  53    1.8397     8.8516     8.3898     1.4157     7.5086     5.7863 
   H  54    6.4711     8.7252     9.7127     6.2269     3.2920     3.2542 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7321     0.0000 
   C  33    1.0000     1.0001     0.0000 
   H  34    5.9285     5.6387     6.2136     0.0000 
   H  35    6.7255     6.4053     7.0019     0.7970     0.0000 
   H  36    5.7415     5.1927     5.8809     0.9237     1.3773     0.0000 
   H  37    3.2070     2.0698     2.9436     3.8349     4.5456     3.2400 
   H  38    5.8809     4.8707     5.7415     2.5422     2.8361     1.6200 
   H  39    7.3675     7.4047     7.8351     2.0355     1.6621     2.9112 
   H  40    2.6200     1.4157     2.2901     4.3498     5.0895     3.8242 
   H  41    9.4355     9.3177     9.8356     3.6918     2.9752     4.3354 
   H  42    8.6487     8.5699     9.0653     2.9752     2.3121     3.6892 
   H  43    6.9222     7.9089     7.7966     5.2082     5.4486     6.0290 
   H  44    6.3424     6.9150     7.0515     3.2091     3.4108     4.0704 
   H  45    7.2098     7.7886     7.9274     3.7385     3.7716     4.6448 
   H  46    7.1431     7.9082     7.9365     4.4229     4.5487     5.2997 
   H  47    6.6440     7.7902     7.5688     5.7495     6.0765     6.5130 
   H  48    5.8012     6.9166     6.7132     5.1276     5.5372     5.8345 
   H  49    0.6200     2.2901     1.4158     6.4027     7.1983     6.2700 
   H  50    2.2901     0.6200     1.4158     5.9638     6.7086     5.4399 
   H  51    1.4158     1.4158     0.6200     6.8267     7.6133     6.4759 
   H  52   10.3577    10.0900    10.6822     4.4690     3.6870     4.9470 
   H  53    9.7921     9.3766    10.0335     3.8653     3.0689     4.1851 
   H  54    9.6026    10.5079    10.4572     6.8668     6.8156     7.7802 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    5.7720     4.4712     0.0000 
   H  40    0.6582     3.4641     6.2227     0.0000 
   H  41    7.5150     5.5935     2.1355     8.0414     0.0000 
   H  42    6.8101     5.0561     1.3413     7.3171     0.7971     0.0000 
   H  43    7.2727     7.5630     4.2623     7.3595     5.8547     5.2509 
   H  44    5.8377     5.6529     2.3264     6.0710     4.2064     3.4951 
   H  45    6.6625     6.2586     2.3678     6.9205     3.8916     3.2791 
   H  46    6.9904     6.8899     3.2271     7.1745     4.7436     4.1509 
   H  47    7.3856     7.9820     5.0166     7.3944     6.6975     6.0701 
   H  48    6.5264     7.2477     4.6700     6.5225     6.5269     5.8385 
   H  49    3.8242     6.4759     7.7440     3.2400     9.8388     9.0465 
   H  50    2.2146     4.9339     7.8014     1.6199     9.6552     8.9243 
   H  51    3.4641     6.2700     8.4549     2.8059    10.4543     9.6847 
   H  52    8.1861     5.9611     3.2379     8.7565     1.2045     1.9203 
   H  53    7.4083     5.0266     3.1269     8.0068     1.6620     2.0354 
   H  54    9.6537     9.3971     5.2380     9.8295     5.9441     5.6471 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.0380     0.0000 
   H  45    1.9721     0.8768     0.0000 
   H  46    1.1121     1.2400     0.8768     0.0000 
   H  47    0.8768     2.7145     2.8059     1.9721     0.0000 
   H  48    1.2400     2.3521     2.7145     2.0379     0.8768     0.0000 
   H  49    6.9604     6.5598     7.4133     7.2750     6.6074     5.7931 
   H  50    8.4944     7.4385     8.3079     8.4606     8.3941     7.5192 
   H  51    8.3245     7.6432     8.5178     8.5034     8.0592     7.2144 
   H  52    7.0559     5.3988     5.0953     5.9442     7.9011     7.7275 
   H  53    7.2717     5.4365     5.3037     6.1787     8.0762     7.7879 
   H  54    2.6928     3.8543     3.1419     2.6632     3.2049     3.8976 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    2.8059     0.0000 
   H  51    1.6200     1.6200     0.0000 
   H  52   10.7951    10.3762    11.2958     0.0000 
   H  53   10.2671     9.6183    10.6379     1.0740     0.0000 
   H  54    9.6527    11.0756    10.9976     7.0040     7.5896     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0835196650
  Cl   2   -0.0828100495
  Cl   3   -0.1453996612
   O   4   -0.2865335904
   O   5   -0.2665329714
   O   6   -0.2744137144
   N   7   -0.2141339600
   N   8   -0.1397198824
   N   9   -0.2054636126
   N  10   -0.3071201780
   N  11   -0.3010417980
   N  12   -0.3224823757
   C  13    0.0783727713
   C  14    0.1506922964
   C  15    0.0491060533
   C  16    0.0716800394
   C  17   -0.0341232922
   C  18    0.2371699264
   C  19   -0.0305058373
   C  20    0.1966119914
   C  21   -0.0413426132
   C  22    0.0417783978
   C  23    0.0406076913
   C  24    0.2851266223
   C  25    0.2270426975
   C  26    0.0517756897
   C  27   -0.0495100106
   C  28    0.0707366597
   C  29    0.0032439615
   C  30    0.0032439615
   C  31   -0.0426951469
   C  32   -0.0609995744
   C  33   -0.0603421765
   H  34    0.0542799053
   H  35    0.0542799053
   H  36    0.0639347068
   H  37    0.0639781078
   H  38    0.0632716504
   H  39    0.1491701329
   H  40    0.0625045701
   H  41    0.0517541300
   H  42    0.0517541300
   H  43    0.0428454510
   H  44    0.0428454510
   H  45    0.0428454510
   H  46    0.0428454510
   H  47    0.0428454510
   H  48    0.0428454510
   H  49    0.0632264959
   H  50    0.0617783368
   H  51    0.0618017997
   H  52    0.1186475558
   H  53    0.1186475558
   H  54    0.1453996612


BOND ANGLES
   8    7   13  Nar  Nar  Car    125.998
   8    7   14  Nar  Nar  Car    108.001
  13    7   14  Car  Nar  Car    126.001
   7    8   18  Nar  Nar  Car    107.992
  14    9   18  Car  Nar  Car    108.000
  16   10   25   C3  Nam   C2    120.003
  16   10   39   C3  Nam   HC    119.998
  25   10   39   C2  Nam   HC    119.999
  24   11   29   C2  Nam   C3    120.000
  24   11   30   C2  Nam   C3    119.998
  29   11   30   C3  Nam   C3    120.003
  28   12   52   C3   N3   HC    120.000
  28   12   53   C3   N3   HC    119.999
  52   12   53   HC   N3   HC    120.001
   7   13   15  Nar  Car  Car    119.998
   7   13   17  Nar  Car  Car    120.001
  15   13   17  Car  Car  Car    120.001
   7   14    9  Nar  Car  Nar    108.001
   7   14   16  Nar  Car   C3    125.999
   9   14   16  Nar  Car   C3    126.000
  13   15   19  Car  Car  Car    119.998
  13   15   20  Car  Car   C2    120.001
  19   15   20  Car  Car   C2    120.001
  10   16   14  Nam   C3  Car    120.003
  10   16   34  Nam   C3   HC    159.988
  10   16   35  Nam   C3   HC     79.994
  14   16   34  Car   C3   HC     80.009
  14   16   35  Car   C3   HC    160.003
  34   16   35   HC   C3   HC     79.994
  13   17   21  Car  Car  Car    120.001
  13   17   36  Car  Car   HC    119.998
  21   17   36  Car  Car   HC    120.002
   8   18    9  Nar  Car  Nar    108.006
   8   18   24  Nar  Car   C2    125.997
   9   18   24  Nar  Car   C2    125.998
  15   19   22  Car  Car  Car    119.998
  15   19   37  Car  Car   HC    120.002
  22   19   37  Car  Car   HC    120.000
   4   20   15   O2   C2  Car    120.001
   4   20   23   O2   C2  Car    120.001
  15   20   23  Car   C2  Car    119.999
  17   21   22  Car  Car  Car    120.001
  17   21   38  Car  Car   HC    120.002
  22   21   38  Car  Car   HC    119.998
   1   22   19   Cl  Car  Car    119.998
   1   22   21   Cl  Car  Car    120.001
  19   22   21  Car  Car  Car    120.001
  20   23   26   C2  Car  Car    119.999
  20   23   27   C2  Car  Car    120.001
  26   23   27  Car  Car  Car    120.001
   5   24   11   O2   C2  Nam    120.003
   5   24   18   O2   C2  Car    119.994
  11   24   18  Nam   C2  Car    120.003
   6   25   10   O2   C2  Nam    119.999
   6   25   28   O2   C2   C3    119.998
  10   25   28  Nam   C2   C3    120.003
   2   26   23   Cl  Car  Car    120.001
   2   26   31   Cl  Car  Car    119.998
  23   26   31  Car  Car  Car    120.001
  23   27   32  Car  Car  Car    120.001
  23   27   40  Car  Car   HC    120.002
  32   27   40  Car  Car   HC    119.998
  12   28   25   N3   C3   C2    120.003
  12   28   41   N3   C3   HC     79.997
  12   28   42   N3   C3   HC    160.003
  25   28   41   C2   C3   HC    160.000
  25   28   42   C2   C3   HC     79.994
  41   28   42   HC   C3   HC     80.006
  11   29   43  Nam   C3   HC     90.004
  11   29   47  Nam   C3   HC    179.974
  11   29   48  Nam   C3   HC     90.004
  43   29   47   HC   C3   HC     89.993
  43   29   48   HC   C3   HC    179.974
  47   29   48   HC   C3   HC     90.000
  11   30   44  Nam   C3   HC     90.001
  11   30   45  Nam   C3   HC    179.974
  11   30   46  Nam   C3   HC     89.999
  44   30   45   HC   C3   HC     90.000
  44   30   46   HC   C3   HC    179.974
  45   30   46   HC   C3   HC     90.000
  26   31   33  Car  Car  Car    119.998
  26   31   49  Car  Car   HC    120.000
  33   31   49  Car  Car   HC    120.002
  27   32   33  Car  Car  Car    120.001
  27   32   50  Car  Car   HC    120.001
  33   32   50  Car  Car   HC    119.998
  31   33   32  Car  Car  Car    119.998
  31   33   51  Car  Car   HC    120.002
  32   33   51  Car  Car   HC    120.000


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