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[(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-propyl] propanoate hydrochloride
[(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenyl-propyl] propanoate hydrochloride ID: AN-20665
CAS:1639-60-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Cl.O([C@]([C@@H](CN(C)C)C)(Cc1ccccc1)c1ccccc1)C(=O)CC	15424
FORMULA: C22H30ClNO2
MASS: 375.9321
EXACT MASS: 375.1965069
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.2106     0.0000 
   O   3    5.2614     1.7320     0.0000 
   N   4    8.6692     2.5036     4.0250     0.0000 
   C   5    6.1203     1.0000     2.4953     2.6457     0.0000 
   C   6    7.1202     1.4142     3.1433     1.7320     1.0000     0.0000 
   C   7    6.1923     2.0000     3.3842     3.1196     1.0000     1.4142 
   C   8    7.6757     1.5060     3.0898     1.0000     1.7320     1.0000 
   C   9    5.1203     1.4142     2.1383     3.6055     1.0000     2.0000 
   C  10    7.6629     2.3942     4.1070     2.0000     1.7321     1.0001 
   C  11    6.7308     2.9595     4.3831     3.5396     1.9696     2.0483 
   C  12    4.7112     1.5060     1.2592     4.0000     1.7320     2.6457 
   C  13    4.6904     2.3942     2.9843     4.3589     1.7321     2.6458 
   C  14    6.1132     1.0000     1.0001     3.0381     1.9696     2.3587 
   C  15    9.2938     3.0880     4.3437     1.0000     3.4641     2.6457 
   C  16    9.1202     3.1623     4.8154     1.0000     3.0000     2.0000 
   C  17    6.3938     3.7180     4.9270     4.5390     2.7225     3.0022 
   C  18    7.7256     3.3843     4.9906     3.2021     2.4954     2.1385 
   C  19    3.7357     2.5036     1.7122     5.0000     2.6457     3.6055 
   C  20    3.7094     3.1197     3.2019     5.2915     2.6458     3.6056 
   C  21    6.9898     1.7320     1.7322     2.8672     2.7224     2.7946 
   C  22    3.1205     3.1623     2.6953     5.5678     3.0000     4.0000 
   C  23    7.1303     4.6457     5.9190     5.1380     3.6457     3.7695 
   C  24    8.3454     4.3832     5.9721     4.0063     3.4795     3.1255 
   C  25    8.0760     4.9271     6.3819     4.9115     3.9545     3.8192 
   C  26    7.8451     2.0000     2.6460     2.0616     2.8397     2.5481 
   H  27    7.7402     1.9038     3.6263     1.2346     1.6200     0.6200 
   H  28    5.5944     1.8446     2.9661     3.4708     0.9452     1.7413 
   H  29    6.7823     1.9885     3.5760     2.5810     1.0813     0.9737 
   H  30    7.8783     1.6769     3.0029     1.0812     2.1829     1.5968 
   H  31    7.1283     0.9207     2.4715     1.5967     1.4156     1.0813 
   H  32    7.1710     2.3797     4.0079     2.5558     1.5201     1.1767 
   H  33    8.0435     3.0084     4.7121     2.3716     2.2901     1.6200 
   H  34    8.1723     2.5634     4.2943     1.4956     2.1115     1.1767 
   H  35    5.1415     1.2564     0.7234     3.7289     1.8396     2.6008 
   H  36    5.1105     2.6815     3.5189     4.3318     1.8397     2.6009 
   H  37    9.7696     3.5621     4.9128     1.1766     3.8121     2.9083 
   H  38    9.7126     3.5449     4.6395     1.6200     4.0130     3.2380 
   H  39    8.8360     2.6744     3.7907     1.1766     3.1995     2.5121 
   H  40    8.5868     2.7898     4.4984     1.1766     2.4825     1.4956 
   H  41    9.4422     3.6494     5.3408     1.6200     3.3533     2.3716 
   H  42    9.6640     3.6037     5.1874     1.1766     3.5506     2.5559 
   H  43    5.7956     3.7117     4.7296     4.8618     2.7533     3.2254 
   H  44    8.0033     3.1525     4.8364     2.6215     2.3794     1.7918 
   H  45    3.6175     2.8387     1.6444     5.3371     3.1407     4.0601 
   H  46    3.5733     3.6974     3.8162     5.7745     3.1408     4.0601 
   H  47    7.4286     2.3451     2.1831     3.1331     3.3281     3.3242 
   H  48    6.6378     2.0295     1.4158     3.4796     3.0249     3.2592 
   H  49    2.5006     3.7556     3.1183     6.1810     3.6200     4.6200 
   H  50    7.0514     5.1329     6.3086     5.7470     4.1359     4.3382 
   H  51    8.9546     4.7442     6.3890     4.0327     3.8969     3.4098 
   H  52    8.5452     5.5418     7.0017     5.4167     4.5725     4.4081 
   H  53    7.5613     1.4955     2.5122     1.6916     2.2538     1.9296 
   H  54    8.3914     2.3715     3.2381     1.6712     3.0778     2.5846 
   H  55    8.1662     2.5558     2.9086     2.5313     3.4377     3.1671 
   H  56    1.0000     6.4563     5.7465     8.8318     6.2106     7.1980 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3942     0.0000 
   C   9    1.4142     2.6457     0.0000 
   C  10    1.5060     1.7321     2.6458     0.0000 
   C  11    1.0000     3.0353     2.3587     1.5791     0.0000 
   C  12    2.3942     3.0000     1.0000     3.4641     3.3563     0.0000 
   C  13    1.5060     3.4641     1.0001     3.0000     2.1320     1.7321 
   C  14    2.9595     2.1321     2.0483     3.3564     3.9392     1.5792 
   C  15    4.0576     1.7320     4.3589     3.0000     4.5328     4.5826 
   C  16    3.1623     1.7320     4.0000     1.7321     3.2905     4.5826 
   C  17    1.7321     4.0001     2.7947     2.5744     1.0001     3.7677 
   C  18    1.7321     2.9844     3.1433     1.2593     1.0000     4.1070 
   C  19    3.1196     4.0000     1.7320     4.3589     3.9936     1.0000 
   C  20    2.5036     4.3589     1.7321     4.0000     3.0380     2.0000 
   C  21    3.7179     2.1960     3.0021     3.7677     4.6456     2.5744 
   C  22    3.1623     4.5826     2.0000     4.5826     3.8641     1.7320 
   C  23    2.6458     4.7415     3.7913     3.1389     1.7321     4.7675 
   C  24    2.6458     3.9227     4.0552     2.1935     1.7321     5.0400 
   C  25    3.0000     4.7090     4.3233     2.9908     2.0000     5.3227 
   C  26    3.7587     1.6797     3.4111     3.4049     4.5702     3.2459 
   H  27    1.9038     0.8743     2.6200     0.8744     2.3229     3.2380 
   H  28    0.6200     2.6283     0.8688     2.0723     1.4950     1.8687 
   H  29    0.6200     1.9705     1.8413     0.8898     1.0812     2.7471 
   H  30    2.9527     0.6200     2.9967     2.3452     3.6432     3.1671 
   H  31    2.2716     0.6200     2.1997     2.0296     3.0722     2.4267 
   H  32    0.9791     2.1115     2.2884     0.6200     0.9843     3.1995 
   H  33    1.8543     2.2901     3.1408     0.6200     1.5630     4.0130 
   H  34    2.0848     1.5201     3.0875     0.6201     2.1880     3.8122 
   H  35    2.6814     2.7431     1.4157     3.5192     3.6770     0.6200 
   H  36    1.2564     3.5192     1.4158     2.7431     1.6233     2.2901 
   H  37    4.2868     2.1115     4.7546     3.0635     4.6378     5.0676 
   H  38    4.6521     2.2901     4.8708     3.6201     5.1500     5.0104 
   H  39    3.9142     1.5200     4.0203     3.0634     4.5114     4.1339 
   H  40    2.5579     1.5200     3.4769     1.1121     2.6749     4.1339 
   H  41    3.3422     2.2901     4.3433     1.8397     3.2828     5.0104 
   H  42    3.7718     2.1115     4.5476     2.3521     3.9076     5.0676 
   H  43    1.8397     4.2207     2.5996     2.9689     1.4157     3.5138 
   H  44    1.8397     2.5145     3.1800     0.8045     1.4158     4.0835 
   H  45    3.6973     4.3433     2.2900     4.8708     4.5944     1.4158 
   H  46    2.8388     4.8708     2.2901     4.3433     3.1974     2.6200 
   H  47    4.3189     2.6157     3.6196     4.2701     5.2308     3.1495 
   H  48    4.0226     2.7632     3.1109     4.2523     4.9890     2.4937 
   H  49    3.7556     5.1927     2.6200     5.1927     4.4113     2.2901 
   H  50    3.1408     5.3211     4.1702     3.7470     2.2901     5.1157 
   H  51    3.1407     4.1014     4.5546     2.4234     2.2901     5.5225 
   H  52    3.6200     5.2742     4.9380     3.5453     2.6200     5.9368 
   H  53    3.1500     1.1034     2.9044     2.8060     3.9506     2.8785 
   H  54    3.9143     1.6079     3.7769     3.3142     4.6325     3.7366 
   H  55    4.3707     2.2791     3.9502     4.0101     5.1899     3.6817 
   H  56    6.1203     7.8588     5.2279     7.6224     6.5220     5.0041 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0354     0.0000 
   C  15    5.1962     3.3484     0.0000 
   C  16    4.5826     3.8641     1.7320     0.0000 
   C  17    2.1960     4.6457     5.5308     4.2681     0.0000 
   C  18    3.0898     4.3832     4.1936     2.6956     1.7321     0.0000 
   C  19    2.0000     2.4104     5.5678     5.5678     4.1945     4.8499 
   C  20    1.0000     3.5397     6.0828     5.5678     2.8672     4.0249 
   C  21    4.0001     1.0000     2.8695     3.8218     5.4448     4.9271 
   C  22    1.7321     3.2905     6.2450     6.0000     3.8219     4.8154 
   C  23    3.1782     5.5983     6.1377     4.6951     1.0000     2.0000 
   C  24    3.8503     5.3825     4.9668     3.3307     2.0001     1.0000 
   C  25    3.8861     5.9191     5.8916     4.2990     1.7321     1.7320 
   C  26    4.3940     1.7321     1.8918     3.0578     5.4728     4.6456 
   H  27    3.2380     2.7590     2.2145     1.3800     3.3183     2.1336 
   H  28    0.9374     2.7038     4.3500     3.6482     1.9697     2.3328 
   H  29    2.1108     2.9880     3.5492     2.5506     2.0295     1.4156 
   H  30    3.8918     2.0039     1.4155     2.0295     4.5973     3.6010 
   H  31    3.1022     1.5259     2.1828     2.3451     3.9752     3.2177 
   H  32    2.4825     3.3781     3.5505     2.3521     1.9843     1.0054 
   H  33    3.3533     3.9755     3.3533     1.8397     2.4805     0.8592 
   H  34    3.5506     3.4480     2.4825     1.1120     3.1759     1.7116 
   H  35    2.2901     1.0036     4.2029     4.4186     4.2038     4.3242 
   H  36    0.6200     3.4486     5.2330     4.4187     1.5773     2.6151 
   H  37    5.5323     3.9134     0.6201     1.5200     5.6363     4.1694 
   H  38    5.7415     3.6668     0.6201     2.2901     6.1471     4.8103 
   H  39    4.9156     2.8070     0.6200     2.1114     5.4937     4.3080 
   H  40    4.0019     3.5958     2.1114     0.6200     3.6577     2.1315 
   H  41    4.8212     4.4126     2.2901     0.6201     4.2121     2.5334 
   H  42    5.1725     4.2074     1.5200     0.6201     4.8810     3.2799 
   H  43    1.8293     4.5734     5.8351     4.6956     0.6199     2.2900 
   H  44    3.3166     4.1324     3.6034     2.0758     2.2902     0.6201 
   H  45    2.6200     2.5257     5.8193     5.9770     4.8143     5.4293 
   H  46    1.4158     4.1551     6.6018     5.9770     2.8273     4.1974 
   H  47    4.6164     1.5967     2.9339     4.1229     6.0491     5.4627 
   H  48    4.0824     1.0812     3.4814     4.4234     5.7219     5.3619 
   H  49    2.2901     3.8089     6.8428     6.6200     4.2823     5.3793 
   H  50    3.4491     6.0601     6.7470     5.3150     1.4157     2.6200 
   H  51    4.4214     5.7346     4.9455     3.2418     2.6200     1.4157 
   H  52    4.4719     6.5353     6.3817     4.7412     2.2900     2.2900 
   H  53    3.8655     1.5201     1.8318     2.6479     4.8578     4.0375 
   H  54    4.7287     2.2901     1.3029     2.6638     5.5807     4.5733 
   H  55    4.9438     2.1115     2.1380     3.5295     6.0889     5.2564 
   H  56    4.6239     6.5087     9.5368     9.1810     6.0484     7.5214 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    3.3510     4.5390     0.0000 
   C  22    1.0000     1.0001     4.2680     0.0000 
   C  23    5.1780     3.7661     6.3565     4.7475     0.0000 
   C  24    5.7218     4.7077     5.9191     5.5785     1.7321     0.0000 
   C  25    5.8637     4.5993     6.5650     5.5493     1.0000     1.0000 
   C  26    4.1361     5.0871     1.0001     4.9778     6.3016     5.5982 
   H  27    4.2100     4.2101     3.0102     4.6200     3.9727     3.0535 
   H  28    2.5206     1.9339     3.5679     2.5451     2.9548     3.2083 
   H  29    3.5732     3.1107     3.6114     3.7192     2.8113     2.4060 
   H  30    4.1528     4.7288     1.7941     4.8385     5.3563     4.5301 
   H  31    3.4240     3.9317     1.7405     4.0630     4.8042     4.1990 
   H  32    4.0204     3.4769     3.9379     4.1339     2.6358     2.0053 
   H  33    4.8708     4.3433     4.3771     5.0104     2.8561     1.6561 
   H  34    4.7547     4.5476     3.6951     5.0676     3.6779     2.5240 
   H  35    1.4158     2.6200     1.9798     2.2900     5.1964     5.2943 
   H  36    2.6200     1.4158     4.3708     2.2901     2.5583     3.3009 
   H  37    6.0625     6.4561     3.4815     6.6899     6.1563     4.8494 
   H  38    5.9770     6.6019     3.0407     6.7056     6.7576     5.5694 
   H  39    5.1005     5.7523     2.2619     5.8323     6.1816     5.1566 
   H  40    5.1005     4.9942     3.7108     5.4719     4.1220     2.8558 
   H  41    5.9770     5.8193     4.4238     6.3328     4.5108     3.0040 
   H  42    6.0625     6.1505     4.0265     6.5443     5.2788     3.8471 
   H  43    3.8110     2.3503     5.4405     3.3336     1.4158     2.6200 
   H  44    4.9118     4.2954     4.5717     5.0014     2.6200     1.4158 
   H  45    0.6200     2.2901     3.3726     1.4157     5.7980     6.3179 
   H  46    2.2901     0.6200     5.1535     1.4158     3.6275     4.7732 
   H  47    3.8659     5.1319     0.6200     4.8118     6.9498     6.4459 
   H  48    3.1219     4.4937     0.6200     4.0907     6.6670     6.3608 
   H  49    1.4158     1.4158     4.7638     0.6200     5.1667     6.1069 
   H  50    5.4273     3.8964     6.8578     4.8951     0.6200     2.2901 
   H  51    6.2496     5.3017     6.1911     6.1532     2.2900     0.6199 
   H  52    6.4593     5.1453     7.1689     6.1104     1.4157     1.4157 
   H  53    3.8264     4.6150     1.1767     4.5986     5.6818     4.9987 
   H  54    4.6642     5.4912     1.6200     5.4635     6.3469     5.4821 
   H  55    4.5102     5.5882     1.1767     5.4017     6.9215     6.2018 
   H  56    4.0989     3.6250     7.4419     3.2941     6.6831     8.0407 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.3564     0.0000 
   H  27    3.8650     2.5540     0.0000 
   H  28    3.4550     3.7739     2.3157     0.0000 
   H  29    2.9560     3.4903     1.3473     1.1879     0.0000 
   H  30    5.3275     1.1034     1.4767     3.1172     2.5703     0.0000 
   H  31    4.8984     1.4998     1.2868     2.3598     1.9942     0.7971 
   H  32    2.6438     3.7221     1.3471     1.5893     0.4525     2.7299 
   H  33    2.5401     3.9698     1.4158     2.4661     1.3036     2.8867 
   H  34    3.4160     3.1782     0.6951     2.6138     1.4655     2.0775 
   H  35    5.6728     2.7210     3.1407     2.2449     2.9173     2.7987 
   H  36    3.2785     4.6490     3.1408     0.8977     1.8716     4.0149 
   H  37    5.8115     2.5101     2.3868     4.6475     3.7310     1.9301 
   H  38    6.5024     2.0413     2.8292     4.9184     4.1571     1.8777 
   H  39    6.0347     1.2753     2.2092     4.1250     3.4702     1.0254 
   H  40    3.7919     3.0762     0.8983     3.0648     1.9419     1.9808 
   H  41    3.9985     3.6765     1.7733     3.8854     2.7227     2.6367 
   H  42    4.8326     3.1632     1.9419     4.2420     3.1638     2.2546 
   H  43    2.2901     5.5807     3.6273     1.8751     2.2860     4.7905 
   H  44    2.2901     4.1935     1.6418     2.4591     1.3414     3.1172 
   H  45    6.4796     4.2485     4.6468     3.1105     4.1193     4.4183 
   H  46    4.5336     5.6797     4.6469     2.3327     3.4585     5.2733 
   H  47    7.1259     1.0813     3.4697     4.1851     4.1818     2.1168 
   H  48    6.9504     1.5968     3.5411     3.7849     3.9988     2.4018 
   H  49    6.0143     5.5206     5.2400     3.1426     4.3237     5.4322 
   H  50    1.4158     6.8523     4.5703     3.3726     3.3700     5.9319 
   H  51    1.4157     5.7788     3.2288     3.7289     2.8160     4.6857 
   H  52    0.6200     6.9339     4.4182     4.0705     3.5650     5.8899 
   H  53    5.7425     0.6200     1.9716     3.1959     2.8704     0.6185 
   H  54    6.3037     0.6199     2.4400     4.0229     3.5571     0.9906 
   H  55    6.9714     0.6200     3.1508     4.3634     4.1102     1.6797 
   H  56    7.6614     8.2294     7.8118     5.5589     6.7326     8.1323 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.2547     0.0000 
   H  33    2.6368     0.8768     0.0000 
   H  34    1.9809     1.2400     0.8768     0.0000 
   H  35    2.1323     3.3596     4.1077     3.7751     0.0000 
   H  36    3.2553     2.1650     3.0000     3.3363     2.8059     0.0000 
   H  37    2.6421     3.6572     3.3111     2.4825     4.7270     5.5068 
   H  38    2.6726     4.1685     3.9666     3.0987     4.5826     5.8081 
   H  39    1.8216     3.5505     3.5064     2.6328     3.7086     5.0213 
   H  40    2.0775     1.7321     1.2733     0.4921     4.0347     3.8131 
   H  41    2.8867     2.4324     1.7320     1.2731     4.9003     4.5826 
   H  42    2.7299     2.9721     2.4325     1.7321     4.8517     5.0278 
   H  43    4.1059     2.3528     2.9722     3.5864     4.0107     1.2272 
   H  44    2.8341     0.8915     0.2501     1.1263     4.2130     2.9249 
   H  45    3.7415     4.5703     5.4053     5.2279     1.6200     3.2400 
   H  46    4.4777     3.7799     4.6200     4.9204     3.2400     1.6200 
   H  47    2.2469     4.4870     4.8673     4.1355     2.5406     4.9908 
   H  48    2.2550     4.3600     4.8694     4.2338     1.8738     4.5205 
   H  49    4.6637     4.7316     5.6083     5.6843     2.8059     2.8059 
   H  50    5.3525     3.2268     3.4758     4.2938     5.5857     2.8421 
   H  51    4.4522     2.3814     1.8193     2.6159     5.7326     3.8892 
   H  52    5.4892     3.2373     3.0527     3.9277     6.2920     3.8585 
   H  53    0.8826     3.1049     3.3839     2.6222     2.4241     4.0816 
   H  54    1.6644     3.7193     3.8283     2.9837     3.2508     4.9166 
   H  55    2.1187     4.3401     4.5647     3.7543     3.1146     5.2284 
   H  56    7.3541     7.0841     7.9376     8.1723     5.5095     4.9421 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8769     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    2.0379     2.7145     2.3520     0.0000 
   H  41    1.9721     2.8060     2.7145     0.8768     0.0000 
   H  42    1.1120     1.9721     2.0379     1.2400     0.8769     0.0000 
   H  43    5.9957     6.4427     5.7373     4.0770     4.6976     5.3145 
   H  44    3.5564     4.2165     3.7536     1.5195     1.9298     2.6605 
   H  45    6.3470     6.1810     5.3117     5.5443     6.4201     6.4404 
   H  46    6.9473     7.1371     6.2987     5.3852     6.1810     6.5741 
   H  47    3.5536     2.9770     2.3144     4.0928     4.7388     4.2445 
   H  48    4.0959     3.6239     2.8695     4.2832     5.0196     4.6430 
   H  49    7.2969     7.2920     6.4167     6.0910     6.9508     7.1637 
   H  50    6.7738     7.3671     6.7772     4.7407     5.1274     5.8986 
   H  51    4.7521     5.5266     5.2059     2.8566     2.8189     3.6915 
   H  52    6.2610     6.9851     6.5591     4.2711     4.3851     5.2426 
   H  53    2.4113     2.1602     1.2907     2.5750     3.2541     2.8568 
   H  54    1.9227     1.4223     0.6838     2.7924     3.2815     2.6763 
   H  55    2.7487     2.1063     1.5348     3.6145     4.1488     3.5523 
   H  56    9.9700     9.9993     9.1253     8.6155     9.4443     9.7532 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    4.4287     5.4607     0.0000 
   H  46    2.2435     4.5415     2.8059     0.0000 
   H  47    6.0562     5.0737     3.8205     5.7489     0.0000 
   H  48    5.6543     5.0506     3.0374     5.1137     0.7971     0.0000 
   H  49    3.7533     5.5909     1.6199     1.6200     5.2815     4.5327 
   H  50    1.6200     3.2401     6.0434     3.6606     7.4596     7.1371 
   H  51    3.2399     1.6200     6.8358     5.3844     6.6866     6.6690 
   H  52    2.8059     2.8059     7.0768     5.0378     7.7241     7.5625 
   H  53    4.9791     3.6016     4.0216     5.1919     1.5201     1.7881 
   H  54    5.7538     4.0663     4.8158     6.0660     1.6310     2.2128 
   H  55    6.1861     4.7925     4.5492     6.1912     0.8925     1.6344 
   H  56    5.4320     7.8669     4.1238     3.3281     7.9293     7.1557 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    5.2557     0.0000 
   H  51    6.6928     2.8059     0.0000 
   H  52    6.5556     1.6200     1.6200     0.0000 
   H  53    5.1684     6.2338     5.2001     6.3234     0.0000 
   H  54    6.0254     6.9218     5.5981     6.8577     0.8768     0.0000 
   H  55    5.9169     7.4710     6.3653     7.5459     1.2401     0.8768 
   H  56    2.7142     6.5265     8.6589     8.0827     7.8823     8.7394 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    8.6073     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.4526332104
   O   3   -0.2508324156
   N   4   -0.3079500362
   C   5    0.1459911986
   C   6    0.0134615688
   C   7    0.0170092723
   C   8    0.0048561794
   C   9   -0.0036156412
   C  10   -0.0572656656
   C  11   -0.0432453554
   C  12   -0.0547836462
   C  13   -0.0547836462
   C  14    0.3076654522
   C  15   -0.0130386959
   C  16   -0.0130386959
   C  17   -0.0584341204
   C  18   -0.0584341204
   C  19   -0.0613762653
   C  20   -0.0613762653
   C  21    0.0421467092
   C  22   -0.0617385358
   C  23   -0.0614995729
   C  24   -0.0614995729
   C  25   -0.0617416925
   C  26   -0.0551767360
   H  27    0.0352624573
   H  28    0.0355444219
   H  29    0.0355444219
   H  30    0.0430290807
   H  31    0.0430290807
   H  32    0.0234159323
   H  33    0.0234159323
   H  34    0.0234159323
   H  35    0.0621549840
   H  36    0.0621549840
   H  37    0.0390518203
   H  38    0.0390518203
   H  39    0.0390518203
   H  40    0.0390518203
   H  41    0.0390518203
   H  42    0.0390518203
   H  43    0.0620305375
   H  44    0.0620305375
   H  45    0.0617680141
   H  46    0.0617680141
   H  47    0.0374738845
   H  48    0.0374738845
   H  49    0.0617583679
   H  50    0.0617664529
   H  51    0.0617664529
   H  52    0.0617583555
   H  53    0.0234869531
   H  54    0.0234869531
   H  55    0.0234869531
   H  56    0.1453996612


BOND ANGLES
   5    2   14   C3   O3   C2    160.001
   8    4   15   C3   N3   C3    120.001
   8    4   16   C3   N3   C3    120.001
  15    4   16   C3   N3   C3    119.999
   2    5    6   O3   C3   C3     90.000
   2    5    7   O3   C3   C3    179.974
   2    5    9   O3   C3  Car     90.000
   6    5    7   C3   C3   C3     90.000
   6    5    9   C3   C3  Car    179.974
   7    5    9   C3   C3  Car     90.000
   5    6    8   C3   C3   C3    120.001
   5    6   10   C3   C3   C3    119.998
   5    6   27   C3   C3   HC    179.974
   8    6   10   C3   C3   C3    120.001
   8    6   27   C3   C3   HC     59.999
  10    6   27   C3   C3   HC     60.002
   5    7   11   C3   C3  Car    160.001
   5    7   28   C3   C3   HC     66.673
   5    7   29   C3   C3   HC     80.006
  11    7   28  Car   C3   HC    133.326
  11    7   29  Car   C3   HC     79.995
  28    7   29   HC   C3   HC    146.679
   4    8    6   N3   C3   C3    120.001
   4    8   30   N3   C3   HC     79.997
   4    8   31   N3   C3   HC    159.996
   6    8   30   C3   C3   HC    160.002
   6    8   31   C3   C3   HC     80.004
  30    8   31   HC   C3   HC     79.999
   5    9   12   C3  Car  Car    120.001
   5    9   13   C3  Car  Car    119.998
  12    9   13  Car  Car  Car    120.001
   6   10   32   C3   C3   HC     90.004
   6   10   33   C3   C3   HC    179.974
   6   10   34   C3   C3   HC     90.001
  32   10   33   HC   C3   HC     90.000
  32   10   34   HC   C3   HC    179.974
  33   10   34   HC   C3   HC     89.995
   7   11   17   C3  Car  Car    120.003
   7   11   18   C3  Car  Car    120.002
  17   11   18  Car  Car  Car    119.995
   9   12   19  Car  Car  Car    120.001
   9   12   35  Car  Car   HC    119.998
  19   12   35  Car  Car   HC    120.002
   9   13   20  Car  Car  Car    119.998
   9   13   36  Car  Car   HC    120.000
  20   13   36  Car  Car   HC    120.002
   2   14    3   O3   C2   O2    119.989
   2   14   21   O3   C2   C3    119.999
   3   14   21   O2   C2   C3    120.011
   4   15   37   N3   C3   HC     90.004
   4   15   38   N3   C3   HC    179.974
   4   15   39   N3   C3   HC     90.001
  37   15   38   HC   C3   HC     90.000
  37   15   39   HC   C3   HC    179.974
  38   15   39   HC   C3   HC     89.995
   4   16   40   N3   C3   HC     90.001
   4   16   41   N3   C3   HC    179.974
   4   16   42   N3   C3   HC     90.004
  40   16   41   HC   C3   HC     89.995
  40   16   42   HC   C3   HC    179.974
  41   16   42   HC   C3   HC     90.000
  11   17   23  Car  Car  Car    119.997
  11   17   43  Car  Car   HC    119.994
  23   17   43  Car  Car   HC    120.009
  11   18   24  Car  Car  Car    120.007
  11   18   44  Car  Car   HC    119.999
  24   18   44  Car  Car   HC    119.994
  12   19   22  Car  Car  Car    120.001
  12   19   45  Car  Car   HC    120.002
  22   19   45  Car  Car   HC    119.998
  13   20   22  Car  Car  Car    119.998
  13   20   46  Car  Car   HC    120.002
  22   20   46  Car  Car   HC    120.000
  14   21   26   C2   C3   C3    120.000
  14   21   47   C2   C3   HC    160.002
  14   21   48   C2   C3   HC     79.999
  26   21   47   C3   C3   HC     79.998
  26   21   48   C3   C3   HC    160.000
  47   21   48   HC   C3   HC     80.003
  19   22   20  Car  Car  Car    120.001
  19   22   49  Car  Car   HC    120.001
  20   22   49  Car  Car   HC    119.998
  17   23   25  Car  Car  Car    120.002
  17   23   50  Car  Car   HC    119.988
  25   23   50  Car  Car   HC    120.011
  18   24   25  Car  Car  Car    119.994
  18   24   51  Car  Car   HC    120.000
  25   24   51  Car  Car   HC    120.007
  23   25   24  Car  Car  Car    120.005
  23   25   52  Car  Car   HC    119.993
  24   25   52  Car  Car   HC    120.002
  21   26   53   C3   C3   HC     89.999
  21   26   54   C3   C3   HC    179.974
  21   26   55   C3   C3   HC     90.001
  53   26   54   HC   C3   HC     89.998
  53   26   55   HC   C3   HC    179.974
  54   26   55   HC   C3   HC     90.002


TORSION ANGLES
   6    5    2   14    179.974
   7    5    2   14    180.000
   9    5    2   14      0.026
   5    2   14    3      0.026
   5    2   14   21    179.974
  15    4    8    6    179.974
  15    4    8   30      0.026
  15    4    8   31      0.026
  16    4    8    6      0.026
  16    4    8   30    179.974
  16    4    8   31    179.974
   8    4   15   37    179.974
   8    4   15   38      0.026
   8    4   15   39      0.026
  16    4   15   37      0.026
  16    4   15   38    179.974
  16    4   15   39    179.974
   8    4   16   40      0.026
   8    4   16   41      0.026
   8    4   16   42    179.974
  15    4   16   40    179.974
  15    4   16   41    179.974
  15    4   16   42      0.026
   2    5    6    8      0.026
   2    5    6   10    179.974
   2    5    6   27    180.000
   7    5    6    8    179.974
   7    5    6   10      0.026
   7    5    6   27    180.000
   9    5    6    8    180.000
   9    5    6   10    180.000
   9    5    6   27    180.000
   2    5    7   11    180.000
   2    5    7   28    180.000
   2    5    7   29    180.000
   6    5    7   11      0.026
   6    5    7   28    179.974
   6    5    7   29      0.026
   9    5    7   11    179.974
   9    5    7   28      0.026
   9    5    7   29    179.974
   2    5    9   12      0.026
   2    5    9   13    179.974
   6    5    9   12    180.000
   6    5    9   13    180.000
   7    5    9   12    179.974
   7    5    9   13      0.026
   5    6    8    4    179.974
   5    6    8   30      0.026
   5    6    8   31      0.026
  10    6    8    4      0.026
  10    6    8   30    179.974
  10    6    8   31    179.974
  27    6    8    4      0.026
  27    6    8   30    179.974
  27    6    8   31    179.974
   5    6   10   32      0.026
   5    6   10   33    179.974
   5    6   10   34    179.974
   8    6   10   32    179.974
   8    6   10   33      0.026
   8    6   10   34      0.026
  27    6   10   32    179.974
  27    6   10   33      0.026
  27    6   10   34      0.026
   5    7   11   17    179.974
   5    7   11   18      0.026
  28    7   11   17      0.026
  28    7   11   18    179.974
  29    7   11   17    179.974
  29    7   11   18      0.026
   5    9   12   19    179.974
   5    9   12   35      0.026
  13    9   12   19      0.026
  13    9   12   35    179.974
   5    9   13   20    179.974
   5    9   13   36      0.026
  12    9   13   20      0.026
  12    9   13   36    179.974
   7   11   17   23    179.974
   7   11   17   43      0.026
  18   11   17   23      0.026
  18   11   17   43    179.974
   7   11   18   24    179.974
   7   11   18   44      0.026
  17   11   18   24      0.026
  17   11   18   44    179.974
   9   12   19   22      0.026
   9   12   19   45    179.974
  35   12   19   22    179.974
  35   12   19   45      0.026
   9   13   20   22      0.026
   9   13   20   46    179.974
  36   13   20   22    179.974
  36   13   20   46      0.026
   2   14   21   26      0.026
   2   14   21   47    179.974
   2   14   21   48    179.974
   3   14   21   26    179.974
   3   14   21   47      0.026
   3   14   21   48      0.026
  11   17   23   25      0.026
  11   17   23   50    179.974
  43   17   23   25    179.974
  43   17   23   50      0.026
  11   18   24   25      0.026
  11   18   24   51    179.974
  44   18   24   25    179.974
  44   18   24   51      0.026
  12   19   22   20      0.026
  12   19   22   49    179.974
  45   19   22   20    179.974
  45   19   22   49      0.026
  13   20   22   19      0.026
  13   20   22   49    179.974
  46   20   22   19    179.974
  46   20   22   49      0.026
  14   21   26   53      0.026
  14   21   26   54      0.026
  14   21   26   55    179.974
  47   21   26   53    179.974
  47   21   26   54    179.974
  47   21   26   55      0.026
  48   21   26   53    179.974
  48   21   26   54    179.974
  48   21   26   55      0.026
  17   23   25   24      0.026
  17   23   25   52    179.974
  50   23   25   24    179.974
  50   23   25   52      0.026
  18   24   25   23      0.026
  18   24   25   52    179.974
  51   24   25   23    179.974
  51   24   25   52      0.026


CHIRAL ATOMS
  51   24   25   52      0.026
  51   24   25   52      0.026