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2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethanol dihydrochloride
2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethanol dihydrochloride ID: AN-275
CAS:164726-80-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1ccc(C(N2CCN(CC2)CCO)c2ccccc2)cc1.Cl.Cl	24720930
FORMULA: C19H25Cl3N2O
MASS: 403.7736
EXACT MASS: 402.1032465
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    5.4876     0.0000 
  Cl   3   10.2017     7.7995     0.0000 
   O   4    8.6602     7.8848     2.7710     0.0000 
   N   5    4.5826     6.6580     6.8423     4.5826     0.0000 
   N   6    6.0828     6.4768     4.8557     2.6457     2.0000     0.0000 
   C   7    4.3589     5.7042     6.3132     4.3589     1.0000     1.7320 
   C   8    5.5677     7.4114     6.4930     4.0000     1.0000     1.7320 
   C   9    5.1962     5.5989     5.3138     3.4641     1.7320     1.0000 
   C  10    6.2450     7.3307     5.5262     3.0000     1.7320     1.0000 
   C  11    4.0000     6.9655     7.8382     5.5678     1.0000     3.0000 
   C  12    6.9282     6.6150     3.8675     1.7320     3.0000     1.0000 
   C  13    3.0000     6.3967     8.3124     6.2450     1.7320     3.6055 
   C  14    4.5826     7.9567     8.4498     6.0000     1.7320     3.6055 
   C  15    7.8102     7.5736     3.6467     1.0000     3.6055     1.7320 
   C  16    2.6457     5.3968     7.8826     6.0828     2.0000     3.4641 
   C  17    2.6458     6.9360     9.3122     7.2111     2.6457     4.5826 
   C  18    4.3589     8.3964     9.4350     7.0000     2.6457     4.5826 
   C  19    5.5678     8.5972     8.1694     5.5678     2.0000     3.4641 
   C  20    1.7320     4.9523     8.5320     6.9282     3.0000     4.3589 
   C  21    1.7320     6.5959     9.8679     7.9373     3.4641     5.2915 
   C  22    5.1962     9.3964    10.0985     7.5498     3.4641     5.2915 
   C  23    6.2450     9.5761     8.9275     6.2450     3.0000     4.3589 
   C  24    1.0000     5.6316     9.5087     7.8102     3.6056     5.1962 
   C  25    6.0828     9.9445     9.8651     7.2111     3.6056     5.1962 
   H  26    5.3984     7.7265     7.1095     4.5875     1.0813     2.3451 
   H  27    6.1177     8.0018     6.5615     3.9399     1.5968     2.0295 
   H  28    4.1189     5.0843     6.2552     4.5429     1.5968     2.0295 
   H  29    3.7688     5.6412     6.9050     4.9779     1.0813     2.3451 
   H  30    6.6108     7.9433     5.8254     3.1671     2.0295     1.5968 
   H  31    6.8165     7.5579     5.0383     2.4267     2.3451     1.0813 
   H  32    5.6148     5.4080     4.7455     3.1022     2.3451     1.0813 
   H  33    4.8210     4.9916     5.4782     3.8917     2.0295     1.5968 
   H  34    3.7289     7.2195     8.4561     6.1810     1.6200     3.6200 
   H  35    7.3421     6.5603     3.2590     1.4156     3.5889     1.5967 
   H  36    6.5469     5.9955     3.9181     2.1829     2.9561     1.0812 
   H  37    7.4597     7.6573     4.2649     1.5967     3.1102     1.4156 
   H  38    8.2506     8.1918     3.8521     1.0812     3.8982     2.1829 
   H  39    3.1407     5.1276     7.2688     5.5285     1.7733     2.9436 
   H  40    3.1408     7.5526     9.6258     7.4070     2.8292     4.8212 
   H  41    3.7980     8.0964     9.6712     7.3297     2.8292     4.8212 
   H  42    5.8194     8.4308     7.5789     4.9563     1.7733     2.9436 
   H  43    1.8397     4.3404     8.3728     6.9559     3.3533     4.4726 
   H  44    1.8396     7.0419    10.4845     8.5255     4.0131     5.8809 
   H  45    5.2331     9.7146    10.7018     8.1661     4.0131     5.8809 
   H  46    6.8428     9.9949     8.8564     6.1257     3.3533     4.4726 
   H  47    6.6018    10.5616    10.3431     7.6540     4.2100     5.7415 
   H  48    9.2024     8.4987     2.8766     0.6201     5.0104     3.1408 
   H  49    5.0114     1.0000     7.0875     6.9649     5.6921     5.4791 
   H  50   10.5201     8.5692     1.0000     2.3701     6.8183     4.8217 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     2.6457     2.6457     0.0000 
   C  12    2.6457     2.6457     1.7320     1.7320     4.0000     0.0000 
   C  13    2.0000     2.6457     3.0000     3.4641     1.0000     4.5826 
   C  14    2.6457     2.0000     3.4641     3.0000     1.0000     4.5826 
   C  15    3.4641     3.0000     2.6457     2.0000     4.5826     1.0000 
   C  16    1.7321     3.0000     2.6458     3.6056     1.7321     4.3589 
   C  17    3.0000     3.4641     4.0000     4.3589     1.7320     5.5678 
   C  18    3.4641     3.0000     4.3589     4.0000     1.7320     5.5678 
   C  19    3.0000     1.7321     3.6056     2.6458     1.7321     4.3589 
   C  20    2.6458     4.0000     3.4641     4.5826     2.6458     5.1962 
   C  21    3.6056     4.3589     4.5826     5.1962     2.6458     6.2450 
   C  22    4.3589     3.6056     5.1962     4.5826     2.6458     6.2450 
   C  23    4.0000     2.6458     4.5826     3.4641     2.6458     5.1962 
   C  24    3.4641     4.5826     4.3589     5.2915     3.0000     6.0828 
   C  25    4.5826     3.4641     5.2915     4.3589     3.0000     6.0828 
   H  26    2.0295     0.6200     2.5068     1.5967     1.4156     3.2657 
   H  27    2.3451     0.6200     2.5068     1.0812     2.1829     2.8113 
   H  28    0.6200     2.3451     1.0812     2.5068     2.1829     2.8113 
   H  29    0.6200     2.0295     1.5967     2.5068     1.4156     3.2657 
   H  30    2.5068     1.0812     2.3451     0.6200     2.8113     2.1829 
   H  31    2.5068     1.5967     2.0295     0.6200     3.2657     1.4156 
   H  32    1.5967     2.5068     0.6200     2.0295     3.2657     1.4156 
   H  33    1.0812     2.5068     0.6200     2.3451     2.8113     2.1829 
   H  34    2.2901     2.2901     3.2380     3.2380     0.6200     4.6200 
   H  35    3.1512     3.2657     2.1828     2.3451     4.5875     0.6200 
   H  36    2.4059     2.8113     1.4155     2.0295     3.9399     0.6200 
   H  37    3.1022     2.4267     2.4059     1.4332     4.0630     1.0813 
   H  38    3.8917     3.1671     3.1512     2.1944     4.8385     1.5968 
   H  39    1.2347     2.7431     2.0699     3.2069     1.8397     3.7980 
   H  40    3.3533     3.5191     4.3433     4.4726     1.8397     5.8193 
   H  41    3.5191     3.3533     4.4726     4.3433     1.8397     5.8193 
   H  42    2.7431     1.2347     3.2069     2.0699     1.8397     3.7980 
   H  43    2.8292     4.3433     3.5192     4.8212     3.1408     5.2330 
   H  44    4.2101     4.8708     5.1927     5.7415     3.1408     6.8428 
   H  45    4.8708     4.2101     5.7415     5.1927     3.1408     6.8428 
   H  46    4.3433     2.8292     4.8212     3.5192     3.1408     5.2330 
   H  47    5.1927     4.0130     5.8808     4.8708     3.6200     6.6018 
   H  48    4.8708     4.3433     4.0130     3.3533     5.9770     2.2901 
   H  49    4.7267     6.4241     4.5991     6.3308     6.0490     5.6418 
   H  50    6.4234     6.3323     5.4442     5.3364     7.8172     3.8247 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    5.2915     5.0000     0.0000 
   C  16    1.0001     2.6458     5.1962     0.0000 
   C  17    1.0000     2.0000     6.2450     1.7321     0.0000 
   C  18    2.0000     1.0000     6.0000     3.0000     1.7320     0.0000 
   C  19    2.6458     1.0001     4.5826     3.4642     3.0000     1.7321 
   C  20    1.7321     3.4641     6.0828     1.0000     2.0000     3.6055 
   C  21    1.7321     3.0000     7.0000     2.0000     1.0001     2.6458 
   C  22    3.0000     1.7321     6.5574     4.0001     2.6458     1.0001 
   C  23    3.4641     1.7321     5.2915     4.3590     3.6055     2.0000 
   C  24    2.0000     3.6055     6.9282     1.7320     1.7321     3.4641 
   C  25    3.6055     2.0000     6.2450     4.5826     3.4641     1.7321 
   H  26    2.4059     1.4332     3.5889     2.9562     3.1022     2.4267 
   H  27    3.1512     2.1944     2.9561     3.5889     3.8917     3.1671 
   H  28    2.1944     3.1512     3.7220     1.6279     3.1671     3.8917 
   H  29    1.4332     2.4059     4.0761     1.1266     2.4267     3.1022 
   H  30    3.7220     2.9561     2.1944     4.0024     4.5429     3.9399 
   H  31    4.0761     3.5889     1.4332     4.1713     4.9779     4.5875 
   H  32    3.5889     4.0761     2.4059     3.1512     4.5875     4.9779 
   H  33    2.9561     3.7220     3.1512     2.4059     3.9399     4.5429 
   H  34    0.8743     0.8743     5.1927     1.8397     1.2346     1.2346 
   H  35    5.1245     5.1957     1.0813     4.8281     6.1176     6.1774 
   H  36    4.3997     4.6339     1.5968     4.0506     5.3983     5.5908 
   H  37    4.8263     4.4225     0.6200     4.8211     5.7557     5.4216 
   H  38    5.6193     5.1441     0.6200     5.6149     6.5415     6.1381 
   H  39    1.4158     2.8292     4.6695     0.6200     2.2901     3.3533 
   H  40    1.4158     1.7732     6.4222     2.2901     0.6200     1.2347 
   H  41    1.7732     1.4158     6.3328     2.7431     1.2347     0.6200 
   H  42    2.8292     1.4158     3.9755     3.5192     3.3533     2.2901 
   H  43    2.2901     4.0130     6.1647     1.4157     2.6200     4.2100 
   H  44    2.2901     3.3533     7.5792     2.6200     1.4158     2.8292 
   H  45    3.3533     2.2901     7.1725     4.3434     2.8292     1.4158 
   H  46    4.0130     2.2901     5.2100     4.8708     4.2100     2.6200 
   H  47    4.2100     2.6200     6.7056     5.1928     4.0130     2.2901 
   H  48    6.7056     6.3328     1.4158     6.6019     7.6540     7.3297 
   H  49    5.5427     7.0462     6.6105     4.5455     6.1572     7.5392 
   H  50    8.3964     8.3269     3.3522     8.0791     9.3872     9.3251 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.3590     0.0000 
   C  21    4.0001     1.7320     0.0000 
   C  22    2.0000     4.5826     3.4642     0.0000 
   C  23    1.0000     5.1962     4.5826     1.7320     0.0000 
   C  24    4.5826     1.0000     1.0000     4.3590     5.2915     0.0000 
   C  25    1.7320     5.2915     4.3590     1.0000     1.0000     5.1962 
   H  26    1.1266     3.9400     4.0507     2.9898     2.0783     4.3998 
   H  27    1.6279     4.5875     4.8282     3.6167     2.3875     5.1245 
   H  28    3.5889     2.3875     3.6167     4.8282     4.5875     3.3039 
   H  29    2.9562     2.0783     2.9898     4.0507     3.9400     2.8556 
   H  30    2.4059     4.9969     5.4395     4.3997     3.1021     5.6350 
   H  31    3.1512     5.1332     5.8078     5.1245     3.8917     5.8749 
   H  32    4.1713     3.8917     5.1245     5.8078     5.1332     4.8281 
   H  33    4.0024     3.1021     4.3997     5.4395     4.9969     4.0506 
   H  34    1.8397     2.6009     2.2146     2.2146     2.6009     2.7431 
   H  35    4.9780     5.6148     6.7558     6.8637     5.8078     6.5338 
   H  36    4.5429     4.8210     5.9981     6.3409     5.4395     5.7469 
   H  37    3.9716     5.7470     6.5508     5.9534     4.6716     6.5470 
   H  38    4.6148     6.5339     7.3456     6.6126     5.2294     7.3422 
   H  39    3.5192     1.4158     2.6200     4.3434     4.4727     2.2901 
   H  40    2.7431     2.6200     1.4158     2.0699     3.2070     2.2901 
   H  41    2.2901     3.2070     2.0699     1.4158     2.6200     2.9436 
   H  42    0.6200     4.4727     4.3434     2.6200     1.4158     4.8213 
   H  43    4.8708     0.6200     2.2900     5.1928     5.7415     1.4158 
   H  44    4.3434     2.2901     0.6200     3.5192     4.8213     1.4158 
   H  45    2.6200     4.8213     3.5192     0.6200     2.2901     4.4727 
   H  46    1.4157     5.7415     5.1928     2.2900     0.6200     5.8809 
   H  47    2.2900     5.8809     4.8708     1.4157     1.4158     5.7415 
   H  48    5.8193     7.4716     8.4158     7.8169     6.4222     8.3334 
   H  49    7.6498     4.2182     5.9196     8.5381     8.6359     4.9983 
   H  50    7.9339     8.8126    10.0255     9.9089     8.6125     9.7613 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    2.8556     0.0000 
   H  27    3.3039     0.7971     0.0000 
   H  28    5.1245     2.6463     2.9532     0.0000 
   H  29    4.3998     2.1562     2.6463     0.7971     0.0000 
   H  30    4.0506     1.5278     0.7846     3.0556     2.9499     0.0000 
   H  31    4.8281     2.1652     1.5278     2.9499     3.0557     0.7971 
   H  32    5.8749     3.0557     2.9499     1.5278     2.1652     2.6463 
   H  33    5.6350     2.9499     3.0556     0.7846     1.5278     2.9532 
   H  34    2.7431     1.8777     2.6726     2.6726     1.8777     3.3547 
   H  35    6.7004     3.8857     3.4208     3.2325     3.7661     2.7657 
   H  36    6.2748     3.4208     3.0945     2.4432     3.0114     2.5703 
   H  37    5.6266     3.0000     2.3438     3.4440     3.6945     1.5763 
   H  38    6.2098     3.7118     3.0000     4.2097     4.4883     2.2154 
   H  39    4.8213     2.8259     3.3573     1.0202     0.7184     3.6656 
   H  40    2.9436     3.0690     3.8654     3.6052     2.8284     4.5738 
   H  41    2.2901     2.8284     3.6052     3.8654     3.0690     4.3562 
   H  42    2.2901     0.7184     1.0202     3.3573     2.8259     1.7906 
   H  43    5.8809     4.3562     4.9496     2.4458     2.3361     5.2854 
   H  44    4.4727     4.5178     5.3075     4.2354     3.5973     5.9514 
   H  45    1.4158     3.5973     4.2354     5.3075     4.5178     5.0188 
   H  46    1.4158     2.3361     2.4458     4.9496     4.3562     3.0690 
   H  47    0.6200     3.4161     3.7988     5.7400     5.0189     4.5177 
   H  48    7.4070     4.9034     4.2029     5.0943     5.4857     3.4185 
   H  49    9.0426     6.7539     7.0106     4.1079     4.6959     6.9437 
   H  50    9.5810     6.9325     6.3064     6.4616     7.0361     5.5366 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.1562     0.0000 
   H  33    2.6463     0.7971     0.0000 
   H  34    3.8564     3.8564     3.3547     0.0000 
   H  35    1.9785     1.7320     2.5291     5.2069     0.0000 
   H  36    1.8728     0.9350     1.7320     4.5534     0.7971     0.0000 
   H  37    0.8348     2.3122     2.9753     4.6637     1.4516     1.6889 
   H  38    1.5763     2.9753     3.6918     5.4322     1.6889     2.2064 
   H  39    3.7365     2.5480     1.7906     2.1302     4.2441     3.4591 
   H  40    5.0909     4.9496     4.3562     1.2347     6.3937     5.7092 
   H  41    4.9496     5.0909     4.5738     1.2347     6.4155     5.7792 
   H  42    2.5480     3.7365     3.6656     2.1302     4.4139     4.0244 
   H  43    5.3348     3.8653     3.0690     3.1644     5.5965     4.7998 
   H  44    6.3574     5.7400     5.0188     2.6458     7.3612     6.6082 
   H  45    5.7400     6.3574     5.9514     2.6458     7.4604     6.9209 
   H  46    3.8653     5.3348     5.2854     3.1644     5.8293     5.5403 
   H  47    5.3074     6.4566     6.2391     3.3533     7.2158     6.8224 
   H  48    2.7467     3.6871     4.4691     6.5813     2.0286     2.7807 
   H  49    6.5603     4.4130     3.9926     6.3398     5.6155     5.0239 
   H  50    4.7854     4.9342     5.7127     8.4367     3.2735     4.0303 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    4.3324     5.1184     0.0000 
   H  40    5.8977     6.6669     2.8059     0.0000 
   H  41    5.7762     6.5195     3.1864     0.6582     0.0000 
   H  42    3.3616     3.9959     3.4642     3.1864     2.8059     0.0000 
   H  43    5.8840     6.6547     1.6199     3.2400     3.8242     4.9340 
   H  44    7.1158     7.9079     3.2400     1.6200     2.2146     4.7432 
   H  45    6.5700     7.2322     4.7432     2.2146     1.6200     3.2400 
   H  46    4.5936     5.0762     4.9340     3.8242     3.2400     1.6199 
   H  47    6.0856     6.6285     5.4400     3.4641     2.8059     2.8059 
   H  48    1.9203     1.2046     6.0634     7.8144     7.6953     5.2004 
   H  49    6.6745     7.2266     4.2224     6.7655     7.2777     7.4623 
   H  50    3.9628     3.3995     7.4814     9.6429     9.6200     7.3244 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 
   H  45    5.4400     3.4642     0.0000 
   H  46    6.2700     5.4400     2.8059     0.0000 
   H  47    6.4759     4.9340     1.6199     1.6200     0.0000 
   H  48    7.5229     8.9941     8.4364     6.2450     7.8144     0.0000 
   H  49    3.6306     6.4128     8.8872     9.0388     9.6617     7.5824 
   H  50    8.7203    10.6330    10.5231     8.4757    10.0191     2.2671 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    7.7995     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835412660
  Cl   2   -0.1453996612
  Cl   3   -0.1453996612
   O   4   -0.3937471631
   N   5   -0.2891267827
   N   6   -0.2977466742
   C   7    0.0125870622
   C   8    0.0125870622
   C   9    0.0118209656
   C  10    0.0118209656
   C  11    0.0610140133
   C  12    0.0221821641
   C  13   -0.0257913814
   C  14   -0.0258771187
   C  15    0.0569210474
   C  16   -0.0553764913
   C  17   -0.0553764913
   C  18   -0.0567536311
   C  19   -0.0567536311
   C  20   -0.0430716377
   C  21   -0.0430716377
   C  22   -0.0614418242
   C  23   -0.0614418242
   C  24    0.0409943564
   C  25   -0.0617402037
   H  26    0.0439318798
   H  27    0.0439318798
   H  28    0.0439318798
   H  29    0.0439318798
   H  30    0.0439051267
   H  31    0.0439051267
   H  32    0.0439051267
   H  33    0.0439051267
   H  34    0.0562311324
   H  35    0.0448933498
   H  36    0.0448933498
   H  37    0.0569737794
   H  38    0.0569737794
   H  39    0.0621320872
   H  40    0.0621320872
   H  41    0.0620888316
   H  42    0.0620888316
   H  43    0.0632157300
   H  44    0.0632157300
   H  45    0.0617671893
   H  46    0.0617671893
   H  47    0.0617583614
   H  48    0.2094506672
   H  49    0.1453996612
   H  50    0.1453996612


BOND ANGLES
  15    4   48   C3   O3   HO    119.997
   7    5    8   C3   N3   C3    119.999
   7    5   11   C3   N3   C3    120.001
   8    5   11   C3   N3   C3    120.001
   9    6   10   C3   N3   C3    119.999
   9    6   12   C3   N3   C3    120.001
  10    6   12   C3   N3   C3    120.001
   5    7    9   N3   C3   C3    120.001
   5    7   28   N3   C3   HC    160.002
   5    7   29   N3   C3   HC     80.004
   9    7   28   C3   C3   HC     79.997
   9    7   29   C3   C3   HC    159.996
  28    7   29   HC   C3   HC     79.999
   5    8   10   N3   C3   C3    120.001
   5    8   26   N3   C3   HC     80.004
   5    8   27   N3   C3   HC    160.002
  10    8   26   C3   C3   HC    159.996
  10    8   27   C3   C3   HC     79.997
  26    8   27   HC   C3   HC     79.999
   6    9    7   N3   C3   C3    120.001
   6    9   32   N3   C3   HC     80.004
   6    9   33   N3   C3   HC    160.002
   7    9   32   C3   C3   HC    159.996
   7    9   33   C3   C3   HC     79.997
  32    9   33   HC   C3   HC     79.999
   6   10    8   N3   C3   C3    120.001
   6   10   30   N3   C3   HC    160.002
   6   10   31   N3   C3   HC     80.004
   8   10   30   C3   C3   HC     79.997
   8   10   31   C3   C3   HC    159.996
  30   10   31   HC   C3   HC     79.999
   5   11   13   N3   C3  Car    120.001
   5   11   14   N3   C3  Car    120.001
   5   11   34   N3   C3   HC    179.974
  13   11   14  Car   C3  Car    119.999
  13   11   34  Car   C3   HC     59.999
  14   11   34  Car   C3   HC     59.999
   6   12   15   N3   C3   C3    120.001
   6   12   35   N3   C3   HC    159.996
   6   12   36   N3   C3   HC     79.997
  15   12   35   C3   C3   HC     80.004
  15   12   36   C3   C3   HC    160.002
  35   12   36   HC   C3   HC     79.999
  11   13   16   C3  Car  Car    120.001
  11   13   17   C3  Car  Car    120.001
  16   13   17  Car  Car  Car    119.998
  11   14   18   C3  Car  Car    120.001
  11   14   19   C3  Car  Car    120.001
  18   14   19  Car  Car  Car    119.998
   4   15   12   O3   C3   C3    120.001
   4   15   37   O3   C3   HC    159.996
   4   15   38   O3   C3   HC     79.997
  12   15   37   C3   C3   HC     80.004
  12   15   38   C3   C3   HC    160.002
  37   15   38   HC   C3   HC     79.999
  13   16   20  Car  Car  Car    120.001
  13   16   39  Car  Car   HC    119.998
  20   16   39  Car  Car   HC    120.001
  13   17   21  Car  Car  Car    119.998
  13   17   40  Car  Car   HC    120.002
  21   17   40  Car  Car   HC    120.000
  14   18   22  Car  Car  Car    119.998
  14   18   41  Car  Car   HC    120.002
  22   18   41  Car  Car   HC    120.000
  14   19   23  Car  Car  Car    120.001
  14   19   42  Car  Car   HC    119.998
  23   19   42  Car  Car   HC    120.001
  16   20   24  Car  Car  Car    120.001
  16   20   43  Car  Car   HC    119.998
  24   20   43  Car  Car   HC    120.002
  17   21   24  Car  Car  Car    120.001
  17   21   44  Car  Car   HC    119.998
  24   21   44  Car  Car   HC    120.001
  18   22   25  Car  Car  Car    120.001
  18   22   45  Car  Car   HC    119.998
  25   22   45  Car  Car   HC    120.001
  19   23   25  Car  Car  Car    120.001
  19   23   46  Car  Car   HC    119.998
  25   23   46  Car  Car   HC    120.002
   1   24   20   Cl  Car  Car    120.001
   1   24   21   Cl  Car  Car    119.999
  20   24   21  Car  Car  Car    120.001
  22   25   23  Car  Car  Car    120.001
  22   25   47  Car  Car   HC    119.998
  23   25   47  Car  Car   HC    120.002


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


CHIRAL ATOMS
  46   23   25   47      0.026