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(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide
(4S,5S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide ID: AN-7399
CAS:78587-05-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1ccc([C@@H]2SC(=O)N([C@H]2C)C(=O)NC2CCCCC2)cc1	13218777
FORMULA: C17H21ClN2O2S
MASS: 352.8788
EXACT MASS: 352.1012266
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    4.6586     0.0000 
   O   3    6.5814     3.3318     0.0000 
   O   4    6.4404     1.7820     3.1718     0.0000 
   N   5    7.2933     3.0608     1.7321     1.9908     0.0000 
   N   6    5.5614     1.6181     1.7320     1.7820     1.7320     0.0000 
   C   7    8.1695     4.0554     2.0000     2.9190     1.0000     2.6457 
   C   8    9.0253     4.7031     3.0001     3.2789     1.7321     3.4641 
   C   9    8.2812     4.5663     1.7321     3.7213     1.7320     2.9999 
   C  10    9.2265     5.5614     2.6458     4.6266     2.6458     3.9999 
   C  11    9.8997     5.6742     3.6056     4.2788     2.6458     4.3588 
   C  12    9.9921     6.0500     3.4642     4.8617     3.0001     4.5826 
   C  13    4.6586     1.6181     2.0885     2.5876     2.6767     1.0000 
   C  14    4.0000     1.0001     3.0608     2.5877     3.3317     1.6181 
   C  15    6.4404     2.5876     1.0001     2.1755     0.9999     0.9999 
   C  16    4.6266     2.5876     1.9908     3.5201     3.1718     1.7820 
   C  17    5.5614     1.0001     2.6766     1.0000     2.0885     1.0000 
   C  18    3.0000     1.7821     3.8542     3.5202     4.3155     2.5877 
   C  19    2.6457     2.6767     3.9359     4.3155     4.7650     3.0609 
   C  20    2.6458     2.0886     4.7650     3.8543     5.0064     3.3318 
   C  21    1.7320     3.5129     4.8968     5.2268     5.7644     4.0554 
   C  22    1.7321     3.0883     5.5850     4.8530     5.9655     4.2637 
   C  23    1.0000     3.6779     5.6416     5.4574     6.2983     4.5664 
   H  24    7.6566     3.7328     1.3800     2.8535     0.8743     2.2145 
   H  25    8.6443     4.2116     2.9561     2.7024     1.4156     3.1021 
   H  26    9.4399     4.9986     3.5889     3.4362     2.1829     3.8917 
   H  27    8.1948     4.7774     1.6279     4.1337     2.1829     3.1670 
   H  28    7.6612     4.0198     1.1266     3.3404     1.4156     2.4266 
   H  29    9.7225     6.1627     3.1512     5.2461     3.2657     4.5874 
   H  30    8.9521     5.5436     2.4059     4.7977     2.8114     3.9399 
   H  31   10.1043     5.7353     4.0024     4.2116     2.8114     4.5429 
   H  32   10.5147     6.2895     4.1713     4.8648     3.2657     4.9779 
   H  33   10.5829     6.5585     4.0761     5.2769     3.4977     5.1330 
   H  34   10.2992     6.5139     3.7221     5.4103     3.4977     4.9968 
   H  35    5.1787     2.1027     1.4759     2.6833     2.3058     0.9063 
   H  36    7.3265     2.8743     2.2901     1.5115     0.6200     1.8396 
   H  37    3.7593     0.9064     3.6492     2.6833     3.7515     2.1028 
   H  38    5.2450     2.7749     1.3811     3.3804     2.7094     1.5990 
   H  39    4.7145     3.1982     2.1726     4.1143     3.5861     2.3513 
   H  40    4.0087     2.5417     2.6054     3.7583     3.6809     2.1362 
   H  41    3.1407     2.8379     3.4999     4.3267     4.5096     2.8744 
   H  42    3.1408     1.8744     4.8923     3.5519     4.9151     3.3269 
   H  43    1.8396     4.0544     5.0988     5.7278     6.1142     4.4416 
   H  44    1.8397     3.4493     6.1387     5.1675     6.4191     4.7470 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.0000     1.0000     0.0000 
   C  11    1.7321     0.9999     2.0000     1.7321     0.0000 
   C  12    2.0001     1.7320     1.7321     1.0000     1.0001     0.0000 
   C  13    3.5128     4.3965     3.6778     4.6585     5.2445     5.3565 
   C  14    4.2636     5.0580     4.5663     5.5613     5.9717     6.1915 
   C  15    1.7320     2.6457     2.0000     3.0000     3.4641     3.6056 
   C  16    3.8233     4.7901     3.7213     4.6266     5.5229     5.4528 
   C  17    3.0882     3.7046     3.6778     4.6585     4.6796     5.0881 
   C  18    5.2267     6.0458     5.4574     6.4404     6.9460     7.1212 
   C  19    5.5849     6.4840     5.6417     6.5814     7.3163     7.3597 
   C  20    5.9655     6.7104     6.2983     7.2933     7.6519     7.9142 
   C  21    6.5827     7.4840     6.6152     7.5409     8.3135     8.3392 
   C  22    6.9085     7.6809     7.1834     8.1696     8.6103     8.8324 
   C  23    7.1833     8.0304     7.3244     8.2812     8.9117     9.0258 
   H  24    0.6200     1.6200     0.8743     1.8397     2.2901     2.3716 
   H  25    1.0812     0.6200     2.0295     2.5068     1.5967     2.3451 
   H  26    1.5968     0.6200     2.3451     2.5068     1.0812     2.0295 
   H  27    1.5968     2.3451     0.6200     1.0812     2.5069     2.0296 
   H  28    1.0812     2.0295     0.6200     1.5968     2.5069     2.3452 
   H  29    2.3451     2.5068     1.5967     0.6200     2.0296     1.0812 
   H  30    2.0295     2.5068     1.0813     0.6200     2.3452     1.5968 
   H  31    2.0296     1.0812     2.5068     2.3451     0.6200     1.5968 
   H  32    2.3452     1.5967     2.5069     2.0296     0.6200     1.0813 
   H  33    2.5068     2.0294     2.3451     1.5967     1.0812     0.6199 
   H  34    2.5068     2.3450     2.0296     1.0813     1.5967     0.6199 
   H  35    3.0443     3.9765     3.1103     4.0773     4.7711     4.8135 
   H  36    1.4158     1.8397     2.2901     3.1408     2.8292     3.3533 
   H  37    4.7176     5.4522     5.0960     6.0952     6.3960     6.6800 
   H  38    3.2740     4.2574     3.1131     4.0087     4.9501     4.8452 
   H  39    4.1273     5.1178     3.8797     4.7144     5.7763     5.6021 
   H  40    4.3915     5.3418     4.3329     5.2451     6.1051     6.0630 
   H  41    5.2621     6.1976     5.2272     6.1382     6.9832     6.9569 
   H  42    5.9000     6.5764     6.3265     7.3265     7.5433     7.8814 
   H  43    6.8817     7.8127     6.8303     7.7219     8.6031     8.5621 
   H  44    7.3809     8.1165     7.7042     8.6964     9.0637     9.3288 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7820     2.5876     0.0000 
   C  16    0.9999     1.7819     2.1756     0.0000 
   C  17    1.6180     1.6181     1.7819     2.5876     0.0000 
   C  18    1.7820     1.0000     3.5202     2.1755     2.5877     0.0000 
   C  19    2.0886     1.7320     3.8543     1.9908     3.3318     1.0000 
   C  20    2.6767     1.7321     4.3155     3.1718     3.0609     1.0001 
   C  21    3.0883     2.6457     4.8530     2.9191     4.2636     1.7320 
   C  22    3.5129     2.6458     5.2268     3.8234     4.0555     1.7321 
   C  23    3.6779     3.0000     5.4574     3.7213     4.5664     2.0000 
   H  24    3.0019     3.8199     1.2346     3.2340     2.8189     4.7539 
   H  25    4.0756     4.6503     2.4059     4.5815     3.2124     5.6480 
   H  26    4.8569     5.4471     3.1512     5.3198     4.0010     6.4445 
   H  27    3.7008     4.6478     2.1944     3.5762     3.9587     5.4763 
   H  28    3.0639     3.9667     1.4331     3.1089     3.1738     4.8450 
   H  29    5.2047     6.1282     3.5889     5.1019     5.2702     6.9855 
   H  30    4.4845     5.4323     2.9561     4.3266     4.6996     6.2584 
   H  31    5.4776     6.1301     3.7220     5.8507     4.7353     7.1210 
   H  32    5.8577     6.5914     4.0761     6.1118     5.2935     7.5647 
   H  33    5.9366     6.7485     4.1712     6.0621     5.5812     7.6913 
   H  34    5.7073     6.5853     4.0024     5.7065     5.5731     7.4862 
   H  35    0.6200     1.6153     1.3313     0.9063     1.8211     2.3794 
   H  36    2.8378     3.3268     1.4157     3.4874     1.8743     4.3267 
   H  37    1.6154     0.6201     3.0990     2.3794     1.8212     0.9064 
   H  38    1.1766     2.1361     1.7133     0.6200     2.5416     2.7018 
   H  39    1.6200     2.3513     2.5891     0.6200     3.1982     2.5890 
   H  40    1.1766     1.5989     2.7019     0.6200     2.7749     1.7131 
   H  41    1.8744     1.8396     3.5519     1.5116     3.3268     1.4157 
   H  42    2.8379     1.8397     4.3267     3.4874     2.8744     1.4158 
   H  43    3.4493     3.1407     5.1675     3.1094     4.7470     2.2900 
   H  44    4.0544     3.1408     5.7278     4.4210     4.4417     2.2901 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0000     2.0000     0.0000 
   C  22    2.0000     1.0000     1.7321     0.0000 
   C  23    1.7320     1.7321     1.0000     1.0001     0.0000 
   H  24    5.0467     5.5442     6.0396     6.4611     6.6795     0.0000 
   H  25    6.1591     6.2563     7.1561     7.2398     7.6452     1.6310 
   H  26    6.9436     7.0504     7.9419     8.0354     8.4410     2.2128 
   H  27    5.5497     6.3695     6.4952     7.2082     7.2641     1.3134 
   H  28    5.0220     5.6981     5.9966     6.5733     6.7048     0.5869 
   H  29    7.0775     7.8580     8.0209     8.7173     8.7911     2.4530 
   H  30    6.3097     7.1541     7.2436     7.9899     8.0301     1.9444 
   H  31    7.5648     7.7665     8.5648     8.7435     9.1086     2.6368 
   H  32    7.9250     8.2717     8.9210     9.2303     9.5279     2.8867 
   H  33    7.9564     8.4630     8.9397     9.3934     9.6116     2.9378 
   H  34    7.6554     8.3161     8.6187     9.2106     9.3486     2.7884 
   H  35    2.5548     3.2937     3.5468     4.1111     4.2150     2.4929 
   H  36    4.8923     4.9151     5.8811     5.9000     6.3265     1.4674 
   H  37    1.8700     1.2582     2.6332     2.2406     2.7741     4.3162 
   H  38    2.6053     3.6809     3.5390     4.3915     4.3328     2.6705 
   H  39    2.1727     3.5862     2.9824     4.1273     3.8797     3.5159 
   H  40    1.3811     2.7094     2.2990     3.2740     3.1131     3.8152 
   H  41    0.6200     2.2901     1.4158     2.6200     2.2900     4.6955 
   H  42    2.2901     0.6200     2.6200     1.4158     2.2901     5.5302 
   H  43    1.4158     2.6200     0.6200     2.2901     1.4157     6.3151 
   H  44    2.6200     1.4158     2.2901     0.6200     1.4158     6.9582 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.6463     2.9532     0.0000 
   H  28    2.1561     2.6463     0.7971     0.0000 
   H  29    3.0556     2.9499     1.5278     2.1652     0.0000 
   H  30    2.9499     3.0557     0.7847     1.5279     0.7971     0.0000 
   H  31    1.5278     0.7847     3.0557     2.9499     2.6463     2.9532 
   H  32    2.1652     1.5278     2.9500     3.0557     2.1562     2.6464 
   H  33    2.6462     2.1561     2.6463     2.9532     1.5278     2.1652 
   H  34    2.9531     2.6462     2.1562     2.6463     0.7848     1.5279 
   H  35    3.7214     4.4788     3.0972     2.4914     4.6105     3.8790 
   H  36    1.3414     2.1356     2.7806     2.0285     3.7574     3.3700 
   H  37    5.0006     5.7956     5.2138     4.5087     6.6739     5.9965 
   H  38    4.0958     4.8082     2.9563     2.5055     4.4819     3.7074 
   H  39    4.9709     5.6767     3.6375     3.2928     5.1358     4.3429 
   H  40    5.0965     5.8524     4.1962     3.7179     5.7219     4.9461 
   H  41    5.9220     6.6909     5.0857     4.6117     6.6096     5.8300 
   H  42    6.0847     6.8695     6.4570     5.7455     7.9102     7.2392 
   H  43    7.5216     8.2971     6.6568     6.2182     8.1707     7.3820 
   H  44    7.6504     8.4417     7.7551     7.0999     9.2545     8.5388 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    1.5278     0.7847     0.0000 
   H  34    2.1652     1.5278     0.7970     0.0000 
   H  35    5.0511     5.3758     5.4053     5.1374     0.0000 
   H  36    2.8611     3.4355     3.7874     3.8988     2.5864     0.0000 
   H  37    6.5088     7.0156     7.2202     7.0995     2.2248     3.6601 
   H  38    5.3032     5.5305     5.4570     5.0891     0.7217     3.0988 
   H  39    6.1526     6.3438     6.2199     5.7933     1.4480     3.9641 
   H  40    6.4114     6.7001     6.6700     6.3244     1.3751     3.9358 
   H  41    7.2727     7.5821     7.5631     7.2180     2.2216     4.7104 
   H  42    7.6093     8.1599     8.4068     8.3182     3.4549     4.7486 
   H  43    8.8895     9.2016     9.1714     8.8032     3.8394     6.2805 
   H  44    9.1669     9.6832     9.8787     9.7257     4.6627     6.3092 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.7555     0.0000 
   H  39    2.9255     0.8768     0.0000 
   H  40    2.1211     1.2400     0.8769     0.0000 
   H  41    2.1561     2.1303     1.5899     0.8945     0.0000 
   H  42    1.2445     3.9358     3.9641     3.0987     2.8059     0.0000 
   H  43    3.1964     3.7191     3.0480     2.5046     1.6200     3.2400 
   H  44    2.6677     4.9783     4.7409     3.8826     3.2400     1.6200 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    2.8059     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835412687
   S   2   -0.0571067476
   O   3   -0.2521715322
   O   4   -0.2622734305
   N   5   -0.2960459116
   N   6   -0.2127092182
   C   7    0.0245904533
   C   8   -0.0344532026
   C   9   -0.0344532026
   C  10   -0.0513829833
   C  11   -0.0513829833
   C  12   -0.0529414485
   C  13    0.0493538461
   C  14    0.0577823475
   C  15    0.3096369071
   C  16   -0.0445110362
   C  17    0.2827961046
   C  18   -0.0321079790
   C  19   -0.0560650552
   C  20   -0.0560650552
   C  21   -0.0430960902
   C  22   -0.0430960902
   C  23    0.0409937147
   H  24    0.0498573866
   H  25    0.0283038895
   H  26    0.0283038895
   H  27    0.0283038895
   H  28    0.0283038895
   H  29    0.0265857251
   H  30    0.0265857251
   H  31    0.0265857251
   H  32    0.0265857251
   H  33    0.0265299158
   H  34    0.0265299158
   H  35    0.0517599486
   H  36    0.1505302967
   H  37    0.0484057941
   H  38    0.0248108473
   H  39    0.0248108473
   H  40    0.0248108473
   H  41    0.0621073894
   H  42    0.0621073894
   H  43    0.0632154124
   H  44    0.0632154124


BOND ANGLES
  14    2   17   C3   S3   C2    107.994
   7    5   15   C3  Nam   C2    120.000
   7    5   36   C3  Nam   HC    120.002
  15    5   36   C2  Nam   HC    119.998
  13    6   15   C3  Nam   C2    126.005
  13    6   17   C3  Nam   C2    107.998
  15    6   17   C2  Nam   C2    125.997
   5    7    8  Nam   C3   C3    120.002
   5    7    9  Nam   C3   C3    120.003
   5    7   24  Nam   C3   HC     60.003
   8    7    9   C3   C3   C3    119.995
   8    7   24   C3   C3   HC    179.974
   9    7   24   C3   C3   HC     60.000
   7    8   11   C3   C3   C3    120.007
   7    8   25   C3   C3   HC     79.997
   7    8   26   C3   C3   HC    159.997
  11    8   25   C3   C3   HC    159.997
  11    8   26   C3   C3   HC     79.997
  25    8   26   HC   C3   HC     80.000
   7    9   10   C3   C3   C3    120.003
   7    9   27   C3   C3   HC    160.000
   7    9   28   C3   C3   HC     79.999
  10    9   27   C3   C3   HC     79.998
  10    9   28   C3   C3   HC    159.999
  27    9   28   HC   C3   HC     80.001
   9   10   12   C3   C3   C3    120.002
   9   10   29   C3   C3   HC    160.001
   9   10   30   C3   C3   HC     80.001
  12   10   29   C3   C3   HC     79.997
  12   10   30   C3   C3   HC    159.997
  29   10   30   HC   C3   HC     80.000
   8   11   12   C3   C3   C3    119.999
   8   11   31   C3   C3   HC     80.006
   8   11   32   C3   C3   HC    160.003
  12   11   31   C3   C3   HC    159.995
  12   11   32   C3   C3   HC     79.998
  31   11   32   HC   C3   HC     79.997
  10   12   11   C3   C3   C3    119.995
  10   12   33   C3   C3   HC    160.008
  10   12   34   C3   C3   HC     80.006
  11   12   33   C3   C3   HC     79.997
  11   12   34   C3   C3   HC    159.999
  33   12   34   HC   C3   HC     80.003
   6   13   14  Nam   C3   C3    108.003
   6   13   16  Nam   C3   C3    125.998
   6   13   35  Nam   C3   HC     62.998
  14   13   16   C3   C3   C3    125.999
  14   13   35   C3   C3   HC    171.001
  16   13   35   C3   C3   HC     63.000
   2   14   13   S3   C3   C3    108.001
   2   14   18   S3   C3  Car    125.998
   2   14   37   S3   C3   HC     62.997
  13   14   18   C3   C3  Car    126.001
  13   14   37   C3   C3   HC    170.998
  18   14   37  Car   C3   HC     63.001
   3   15    5   O2   C2  Nam    120.003
   3   15    6   O2   C2  Nam    119.993
   5   15    6  Nam   C2  Nam    120.004
  13   16   38   C3   C3   HC     90.002
  13   16   39   C3   C3   HC    179.974
  13   16   40   C3   C3   HC     90.001
  38   16   39   HC   C3   HC     89.997
  38   16   40   HC   C3   HC    179.974
  39   16   40   HC   C3   HC     90.000
   2   17    4   S3   C2   O2    125.995
   2   17    6   S3   C2  Nam    108.004
   4   17    6   O2   C2  Nam    126.001
  14   18   19   C3  Car  Car    120.001
  14   18   20   C3  Car  Car    119.998
  19   18   20  Car  Car  Car    120.001
  18   19   21  Car  Car  Car    120.001
  18   19   41  Car  Car   HC    119.998
  21   19   41  Car  Car   HC    120.002
  18   20   22  Car  Car  Car    119.998
  18   20   42  Car  Car   HC    120.000
  22   20   42  Car  Car   HC    120.002
  19   21   23  Car  Car  Car    120.001
  19   21   43  Car  Car   HC    120.002
  23   21   43  Car  Car   HC    119.998
  20   22   23  Car  Car  Car    119.998
  20   22   44  Car  Car   HC    120.002
  23   22   44  Car  Car   HC    120.000
   1   23   21   Cl  Car  Car    120.001
   1   23   22   Cl  Car  Car    119.998
  21   23   22  Car  Car  Car    120.001


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


CHIRAL ATOMS
  44   22   23   21    179.974
  44   22   23   21    179.974