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Pioglitazone
Pioglitazone ID: API-28852
CAS:105355-27-9
Supplier:APIchem

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SMILES:S1C(Cc2ccc(OCCc3ncc(CC)cc3)cc2)C(=O)NC1=O	ChemMol.com
FORMULA: C19H20N2O3S
MASS: 356.4387
EXACT MASS: 356.1194635
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.4633     0.0000 
   O   3    2.5876     6.1678     0.0000 
   O   4    1.7821     5.8521     3.5202     0.0000 
   N   5    1.6181     6.0262     1.7820     1.7820     0.0000 
   N   6    7.1027     3.0000     8.1679     8.6796     8.5175     0.0000 
   C   7    1.0000     4.5826     1.7820     2.5876     1.6180     6.9283 
   C   8    1.7820     4.0000     2.1755     3.5202     2.5876     6.0828 
   C   9    2.0886     3.0000     3.1718     3.8543     3.3317     5.1962 
   C  10    1.6181     5.5796     1.0000     2.5876     1.0000     7.8523 
   C  11    1.8365     2.6458     3.7189     3.4093     3.3804     5.2916 
   C  12    3.0883     2.6457     3.8233     4.8530     4.2636     4.3589 
   C  13    6.1873     1.7320     7.7412     7.5767     7.7329     1.7321 
   C  14    3.5686     1.0000     5.1686     5.0777     5.0902     3.6056 
   C  15    5.3006     1.0000     6.7527     6.7781     6.8112     2.0000 
   C  16    2.7494     1.7321     4.7071     4.1337     4.3396     4.5827 
   C  17    3.7046     1.7320     4.7901     5.3866     5.0579     3.4641 
   C  18    7.0327     2.6457     8.3955     8.4913     8.5367     1.0001 
   C  19    1.0000     5.4210     2.5876     1.0001     1.0000     8.1006 
   C  20    8.8210     4.5826     9.8792    10.3680    10.2484     1.7320 
   C  21    7.9148     3.4641     9.3707     9.3041     9.4488     1.7321 
   C  22    9.7460     5.5677    10.6844    11.3221    11.1404     2.6457 
   C  23    8.7648     4.3589    10.0682    10.2109    10.2644     2.0000 
   C  24    8.0389     4.0000     8.9594     9.6452     9.4141     1.0000 
   C  25   10.5438     6.2450    11.5967    12.0687    11.9797     3.4641 
   H  26    0.9063     3.9835     2.3794     2.6834     2.1027     6.4171 
   H  27    2.0508     4.5875     1.6409     3.6583     2.4336     6.5339 
   H  28    2.3985     3.9399     2.4209     4.1398     3.1346     5.7470 
   H  29    1.3373     3.1408     3.5537     2.8029     2.9434     5.8809 
   H  30    3.4315     3.1407     3.7289     5.2134     4.4271     4.4727 
   H  31    6.6380     2.1828     8.2932     7.9514     8.2085     2.0296 
   H  32    5.8509     1.4156     7.5714     7.1545     7.4293     2.3452 
   H  33    4.9246     1.0813     6.2196     6.4853     6.3831     2.1943 
   H  34    5.7185     1.5968     6.9824     7.2606     7.1798     1.4332 
   H  35    2.9275     1.8397     5.1106     4.0875     4.5453     4.8213 
   H  36    4.3078     1.8396     5.2340     6.0026     5.6209     2.9436 
   H  37    2.2160     6.6439     1.9763     1.9763     0.6200     9.1315 
   H  38    7.9785     3.5191     9.5798     9.2837     9.5450     2.2901 
   H  39    9.4399     5.3983    10.2573    11.0580    10.7903     2.4059 
   H  40   10.2209     6.1177    11.0538    11.8254    11.5820     3.1512 
   H  41    9.3070     4.8708    10.6647    10.7170    10.8237     2.6200 
   H  42    8.1768     4.3433     8.9196     9.8315     9.4893     1.4157 
   H  43   10.9148     6.6898    11.8541    12.4771    12.3159     3.8121 
   H  44   11.0549     6.7055    12.1692    12.5493    12.5119     4.0130 
   H  45   10.1971     5.8322    11.3673    11.6790    11.6667     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.7321     1.0000     0.0000 
   C  10    1.0000     1.7820     2.6767     0.0000 
   C  11    2.0000     1.7321     1.0001     2.9963     0.0000 
   C  12    2.6458     1.7320     1.0000     3.5129     1.7321     0.0000 
   C  13    6.2450     5.5678     4.5826     7.2316     4.3589     4.0000 
   C  14    3.6056     3.0000     2.0000     4.5981     1.7321     1.7320 
   C  15    5.2915     4.5826     3.6055     6.2695     3.4641     3.0000 
   C  16    3.0000     2.6458     1.7321     3.9959     1.0000     2.0000 
   C  17    3.4641     2.6457     1.7320     4.3965     2.0000     1.0000 
   C  18    7.0000     6.2450     5.2915     7.9669     5.1962     4.5826 
   C  19    1.6180     2.5876     3.0608     1.6180     2.8219     4.0554 
   C  20    8.6603     7.8102     6.9282     9.5824     7.0000     6.0828 
   C  21    7.9373     7.2111     6.2450     8.9141     6.0828     5.5678 
   C  22    9.5394     8.6602     7.8102    10.4402     7.9373     6.9282 
   C  23    8.7178     7.9373     7.0000     9.6766     6.9283     6.2450 
   C  24    7.8103     6.9282     6.0828     8.7083     6.2450     5.1962 
   C  25   10.3923     9.5394     8.6602    11.3132     8.7178     7.8102 
   H  26    0.6200     0.9064     1.2582     1.6153     1.3812     2.2406 
   H  27    1.0813     0.6200     1.5967     1.4934     2.3451     2.1829 
   H  28    1.5968     0.6199     1.0812     2.2510     2.0295     1.4155 
   H  29    1.7732     1.8397     1.4158     2.7191     0.6200     2.2901 
   H  30    2.8292     1.8396     1.4157     3.5833     2.2901     0.6200 
   H  31    6.7558     6.1176     5.1245     7.7493     4.8281     4.5875 
   H  32    5.9982     5.3984     4.3998     6.9952     4.0507     3.9400 
   H  33    4.8263     4.0630     3.1102     5.7867     3.1022     2.4267 
   H  34    5.6193     4.8385     3.8982     6.5746     3.8918     3.1671 
   H  35    3.3533     3.1408     2.2901     4.3262     1.4158     2.6200 
   H  36    4.0130     3.1407     2.2900     4.9155     2.6200     1.4158 
   H  37    2.2159     3.1609     3.9407     1.4537     3.9982     4.8590 
   H  38    8.0774     7.4070     6.4222     9.0669     6.1648     5.8193 
   H  39    9.1797     8.2753     7.4596    10.0573     7.6549     6.5469 
   H  40    9.9726     9.0713     8.2506    10.8533     8.4275     7.3422 
   H  41    9.2901     8.5255     7.5792    10.2554     7.4716     6.8428 
   H  42    7.8743     6.9559     6.1647     8.7369     6.4222     5.2330 
   H  43   10.7158     9.8363     8.9863    11.6166     9.1010     8.1043 
   H  44   10.9337    10.0957     9.2024    11.8644     9.2231     8.3704 
   H  45   10.0966     9.2744     8.3675    11.0363     8.3631     7.5557 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    3.4641     1.0001     2.6458     0.0000 
   C  17    3.0000     1.0000     2.0000     1.7321     0.0000 
   C  18    1.0000     3.4641     1.7320     4.3589     3.6055     0.0000 
   C  19    7.1510     4.5513     6.2821     3.6927     4.7031     8.0134 
   C  20    3.0000     5.2915     3.6056     6.2450     5.1962     2.0000 
   C  21    1.7320     4.3589     2.6457     5.1962     4.5826     1.0000 
   C  22    4.0000     6.2450     4.5826     7.2111     6.0828     3.0000 
   C  23    2.6458     5.1962     3.4641     6.0828     5.2915     1.7321 
   C  24    2.6458     4.5826     3.0000     5.5678     4.3589     1.7321 
   C  25    4.5826     7.0000     5.2915     7.9373     6.9282     3.6056 
   H  26    5.6627     3.0177     4.7228     2.3810     2.9634     6.4423 
   H  27    6.1177     3.5889     5.1245     3.2657     3.1512     6.7558 
   H  28    5.3983     2.9560     4.3997     2.8113     2.4059     5.9981 
   H  29    4.8708     2.2901     4.0130     1.4158     2.6200     5.7415 
   H  30    4.3433     2.2900     3.3533     2.6200     1.4158     4.8212 
   H  31    0.6200     3.1512     1.5967     3.8917     3.5889     1.0813 
   H  32    0.6200     2.4060     1.0813     3.1022     2.9561     1.5967 
   H  33    1.5967     1.4156     0.6200     2.4060     1.4332     2.1828 
   H  34    1.0812     2.1829     0.6200     3.1513     2.1944     1.4155 
   H  35    3.5192     1.4158     2.8292     0.6200     2.2901     4.4726 
   H  36    2.7431     1.4157     1.7732     2.2901     0.6200     3.2069 
   H  37    8.3523     5.7100     7.4312     4.9521     5.6699     9.1565 
   H  38    1.8397     4.4726     2.8292     5.2330     4.8212     1.4158 
   H  39    3.9399     5.9981     4.3997     6.9830     5.7469     2.9561 
   H  40    4.5875     6.7558     5.1245     7.7335     6.5339     3.5889 
   H  41    3.1408     5.7415     4.0131     6.6019     5.8809     2.2901 
   H  42    3.1408     4.8212     3.3533     5.8193     4.4726     2.2901 
   H  43    5.0675     7.3996     5.7166     8.3563     7.2581     4.0751 
   H  44    5.0104     7.4969     5.7745     8.4158     7.4716     4.0601 
   H  45    4.1339     6.6344     4.9080     7.5460     6.6399     3.1879 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    9.8168     0.0000 
   C  21    8.8819     1.7321     0.0000 
   C  22   10.7447     1.0000     2.6458     0.0000 
   C  23    9.7450     1.0000     1.0001     1.7320     0.0000 
   C  24    9.0387     1.0000     2.0000     1.7320     1.7320     0.0000 
   C  25   11.5378     1.7320     3.0000     1.0000     2.0000     2.6457 
   H  26    1.8211     8.1473     7.3665     9.0451     8.1672     7.3223 
   H  27    2.6728     8.2506     7.7334     9.0712     8.4274     7.3421 
   H  28    3.2016     7.4597     6.9829     8.2754     7.6548     6.5469 
   H  29    2.2803     7.5792     6.6018     8.5255     7.4716     6.8429 
   H  30    4.3521     6.1648     5.8193     6.9559     6.4222     5.2330 
   H  31    7.5828     2.9562     1.4156     3.9400     2.4060     2.8114 
   H  32    6.7904     3.5889     2.1828     4.5875     3.1512     3.2657 
   H  33    5.9192     3.8981     3.1512     4.8384     3.8917     3.1671 
   H  34    6.7116     3.1102     2.4059     4.0630     3.1021     2.4267 
   H  35    3.7934     6.4222     5.2330     7.4071     6.1648     5.8193 
   H  36    5.3039     4.6695     4.2029     5.5285     4.8399     3.7980 
   H  37    1.4537    10.8629    10.0687    11.7509    10.8839    10.0232 
   H  38    8.9242     2.2901     0.6200     3.1408     1.4158     2.6200 
   H  39   10.4400     1.0812     2.8113     0.6200     2.0294     1.4155 
   H  40   11.2208     1.5968     3.2657     0.6200     2.3451     2.1829 
   H  41   10.2804     1.4158     1.4158     1.8396     0.6200     2.2901 
   H  42    9.1756     1.4158     2.6200     1.8397     2.2900     0.6200 
   H  43   11.9126     2.1114     3.5505     1.1766     2.5558     2.9083 
   H  44   12.0450     2.2901     3.3533     1.6200     2.3715     3.2380 
   H  45   11.1848     1.5200     2.4825     1.1766     1.4955     2.5121 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    9.8781     0.0000 
   H  27    9.9726     1.3137     0.0000 
   H  28    9.1797     1.5090     0.7971     0.0000 
   H  29    9.2900     1.1837     2.3980     2.2859     0.0000 
   H  30    7.8743     2.5383     2.1355     1.3414     2.8059     0.0000 
   H  31    4.3998     6.1621     6.6798     5.9751     5.3074     4.9496 
   H  32    5.1245     5.3980     5.9752     5.2966     4.5178     4.3563 
   H  33    5.6192     4.2817     4.5826     3.8383     3.6871     2.7467 
   H  34    4.8262     5.0782     5.3421     4.5826     4.4691     3.4185 
   H  35    8.0774     2.7377     3.7574     3.3700     1.6200     3.2400 
   H  36    6.3988     3.5407     3.5955     2.8161     3.2400     1.6200 
   H  37   12.5945     2.7201     2.9437     3.6813     3.5496     4.9951 
   H  38    3.3533     7.4894     7.9536     7.2260     6.6486     6.1235 
   H  39    1.5967     8.7072     8.6602     7.8632     8.2551     6.5313 
   H  40    1.0812     9.4960     9.4574     8.6603     9.0238     7.3282 
   H  41    1.7732     8.7315     9.0238     8.2552     8.0021     7.0323 
   H  42    2.8292     7.4188     7.3282     6.5313     7.0323     5.1962 
   H  43    0.6200    10.2198    10.2442     9.4479     9.6849     8.1252 
   H  44    0.6200    10.4093    10.5404     9.7497     9.7854     8.4530 
   H  45    0.6200     9.5644     9.7330     8.9464     8.9208     7.6655 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    2.2064     1.6889     0.0000 
   H  34    1.6888     1.4516     0.7971     0.0000 
   H  35    3.8653     3.0691     2.7170     3.3947     0.0000 
   H  36    3.3572     2.8259     1.1540     1.7992     2.8059     0.0000 
   H  37    8.8259     8.0453     7.0015     7.7981     5.1411     6.2275 
   H  38    1.3414     2.1355     3.3946     2.7169     5.1962     4.5048 
   H  39    3.9768     4.5499     4.5825     3.8382     7.2260     5.1697 
   H  40    4.5500     5.1826     5.3421     4.5826     7.9536     5.9610 
   H  41    2.8162     3.5956     4.4690     3.6870     6.6487     5.4428 
   H  42    3.3700     3.7574     3.4184     2.7466     6.1235     3.8787 
   H  43    4.9296     5.6300     5.9994     5.2168     8.5287     6.7051 
   H  44    4.7687     5.5225     6.1354     5.3388     8.5255     6.9559 
   H  45    3.8967     4.6467     5.2847     4.4876     7.6498     6.1400 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38   10.1630     0.0000 
   H  39   11.3954     3.3699     0.0000 
   H  40   12.1880     3.7574     0.7971     0.0000 
   H  41   11.4437     1.6200     2.2859     2.3980     0.0000 
   H  42   10.0899     3.2400     1.3414     2.1356     2.8059     0.0000 
   H  43   12.9269     3.9391     1.6343     0.8923     2.3825     2.9660 
   H  44   13.1285     3.6200     2.2128     1.6309     2.0000     3.4458 
   H  45   12.2844     2.7823     1.7880     1.5201     1.1751     2.8250 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0542241868
   O   2   -0.4915884476
   O   3   -0.2741474689
   O   4   -0.2625469215
   N   5   -0.2463206711
   N   6   -0.2595023333
   C   7    0.0944555919
   C   8   -0.0069066641
   C   9   -0.0456204321
   C  10    0.2335686160
   C  11   -0.0550730893
   C  12   -0.0550730893
   C  13    0.0238546924
   C  14    0.1205318136
   C  15    0.0949633462
   C  16   -0.0196826637
   C  17   -0.0196826637
   C  18    0.0445052406
   C  19    0.2788505067
   C  20   -0.0295027131
   C  21   -0.0400225589
   C  22   -0.0290929560
   C  23   -0.0554528368
   C  24    0.0310259617
   C  25   -0.0612182992
   H  26    0.0515130154
   H  27    0.0328609846
   H  28    0.0328609846
   H  29    0.0621421019
   H  30    0.0621421019
   H  31    0.0361261302
   H  32    0.0361261302
   H  33    0.0700107407
   H  34    0.0700107407
   H  35    0.0654086863
   H  36    0.0654086863
   H  37    0.1583293068
   H  38    0.0635526439
   H  39    0.0310973714
   H  40    0.0310973714
   H  41    0.0621292536
   H  42    0.0832218705
   H  43    0.0232880353
   H  44    0.0232880353
   H  45    0.0232880353


BOND ANGLES
   7    1   19   C3   S3   C2    107.992
  14    2   15  Car   O3   C3    120.001
  10    5   19   C2  Nam   C2    108.001
  10    5   37   C2  Nam   HC    126.002
  19    5   37   C2  Nam   HC    125.997
  18    6   24  Car  Nar  Car    120.001
   1    7    8   S3   C3   C3    125.998
   1    7   10   S3   C3   C2    108.006
   1    7   26   S3   C3   HC     63.000
   8    7   10   C3   C3   C2    125.996
   8    7   26   C3   C3   HC     62.997
  10    7   26   C2   C3   HC    171.006
   7    8    9   C3   C3  Car    119.998
   7    8   27   C3   C3   HC     79.998
   7    8   28   C3   C3   HC    160.007
   9    8   27  Car   C3   HC    160.004
   9    8   28  Car   C3   HC     79.995
  27    8   28   HC   C3   HC     80.009
   8    9   11   C3  Car  Car    119.998
   8    9   12   C3  Car  Car    120.001
  11    9   12  Car  Car  Car    120.001
   3   10    5   O2   C2  Nam    126.004
   3   10    7   O2   C2   C3    125.998
   5   10    7  Nam   C2   C3    107.998
   9   11   16  Car  Car  Car    119.998
   9   11   29  Car  Car   HC    120.000
  16   11   29  Car  Car   HC    120.002
   9   12   17  Car  Car  Car    120.001
   9   12   30  Car  Car   HC    119.998
  17   12   30  Car  Car   HC    120.002
  15   13   18   C3   C3  Car    120.001
  15   13   31   C3   C3   HC    159.996
  15   13   32   C3   C3   HC     80.006
  18   13   31  Car   C3   HC     80.004
  18   13   32  Car   C3   HC    159.993
  31   13   32   HC   C3   HC     79.990
   2   14   16   O3  Car  Car    119.998
   2   14   17   O3  Car  Car    120.001
  16   14   17  Car  Car  Car    120.001
   2   15   13   O3   C3   C3    120.001
   2   15   33   O3   C3   HC     80.004
   2   15   34   O3   C3   HC    160.002
  13   15   33   C3   C3   HC    159.996
  13   15   34   C3   C3   HC     79.997
  33   15   34   HC   C3   HC     79.999
  11   16   14  Car  Car  Car    119.998
  11   16   35  Car  Car   HC    120.002
  14   16   35  Car  Car   HC    120.000
  12   17   14  Car  Car  Car    120.001
  12   17   36  Car  Car   HC    120.002
  14   17   36  Car  Car   HC    119.998
   6   18   13  Nar  Car   C3    120.001
   6   18   21  Nar  Car  Car    119.998
  13   18   21   C3  Car  Car    120.001
   1   19    4   S3   C2   O2    125.999
   1   19    5   S3   C2  Nam    108.003
   4   19    5   O2   C2  Nam    125.999
  22   20   23   C3  Car  Car    119.999
  22   20   24   C3  Car  Car    120.001
  23   20   24  Car  Car  Car    120.001
  18   21   23  Car  Car  Car    119.998
  18   21   38  Car  Car   HC    120.002
  23   21   38  Car  Car   HC    120.000
  20   22   25  Car   C3   C3    120.001
  20   22   39  Car   C3   HC     79.995
  20   22   40  Car   C3   HC    160.002
  25   22   39   C3   C3   HC    160.004
  25   22   40   C3   C3   HC     79.997
  39   22   40   HC   C3   HC     80.007
  20   23   21  Car  Car  Car    120.001
  20   23   41  Car  Car   HC    120.001
  21   23   41  Car  Car   HC    119.998
   6   24   20  Nar  Car  Car    120.001
   6   24   42  Nar  Car   HC    119.998
  20   24   42  Car  Car   HC    120.002
  22   25   43   C3   C3   HC     90.000
  22   25   44   C3   C3   HC    179.974
  22   25   45   C3   C3   HC     90.000
  43   25   44   HC   C3   HC     90.000
  43   25   45   HC   C3   HC    179.974
  44   25   45   HC   C3   HC     90.000


TORSION ANGLES
  19    1    7    8    179.974
  19    1    7   10      0.026
  19    1    7   26    179.974
   7    1   19    4    179.974
   7    1   19    5      0.026
  15    2   14   16    179.974
  15    2   14   17      0.026
  14    2   15   13    179.974
  14    2   15   33      0.026
  14    2   15   34      0.026
  19    5   10    3    179.974
  19    5   10    7      0.026
  37    5   10    3      0.026
  37    5   10    7    179.974
  10    5   19    1      0.026
  10    5   19    4    179.974
  37    5   19    1    179.974
  37    5   19    4      0.026
  24    6   18   13    179.974
  24    6   18   21      0.026
  18    6   24   20      0.026
  18    6   24   42    179.974
   1    7    8    9      0.026
   1    7    8   27    179.974
   1    7    8   28    179.974
  10    7    8    9    179.974
  10    7    8   27      0.026
  10    7    8   28      0.026
  26    7    8    9      0.026
  26    7    8   27    179.974
  26    7    8   28    179.974
   1    7   10    3    179.974
   1    7   10    5      0.026
   8    7   10    3      0.026
   8    7   10    5    179.974
  26    7   10    3    179.974
  26    7   10    5      0.026
   7    8    9   11      0.026
   7    8    9   12    179.974
  27    8    9   11    179.974
  27    8    9   12      0.026
  28    8    9   11    179.974
  28    8    9   12      0.026
   8    9   11   16    179.974
   8    9   11   29      0.026
  12    9   11   16      0.026
  12    9   11   29    179.974
   8    9   12   17    179.974
   8    9   12   30      0.026
  11    9   12   17      0.026
  11    9   12   30    179.974
   9   11   16   14      0.026
   9   11   16   35    179.974
  29   11   16   14    179.974
  29   11   16   35      0.026
   9   12   17   14      0.026
   9   12   17   36    179.974
  30   12   17   14    179.974
  30   12   17   36      0.026
  18   13   15    2    179.974
  18   13   15   33      0.026
  18   13   15   34      0.026
  31   13   15    2      0.026
  31   13   15   33    179.974
  31   13   15   34    179.974
  32   13   15    2      0.026
  32   13   15   33    179.974
  32   13   15   34    179.974
  15   13   18    6      0.026
  15   13   18   21    179.974
  31   13   18    6    179.974
  31   13   18   21      0.026
  32   13   18    6    179.974
  32   13   18   21      0.026
   2   14   16   11    179.974
   2   14   16   35      0.026
  17   14   16   11      0.026
  17   14   16   35    179.974
   2   14   17   12    179.974
   2   14   17   36      0.026
  16   14   17   12      0.026
  16   14   17   36    179.974
   6   18   21   23      0.026
   6   18   21   38    179.974
  13   18   21   23    179.974
  13   18   21   38      0.026
  23   20   22   25      0.026
  23   20   22   39    179.974
  23   20   22   40    179.974
  24   20   22   25    179.974
  24   20   22   39      0.026
  24   20   22   40      0.026
  22   20   23   21    179.974
  22   20   23   41      0.026
  24   20   23   21      0.026
  24   20   23   41    179.974
  22   20   24    6    179.974
  22   20   24   42      0.026
  23   20   24    6      0.026
  23   20   24   42    179.974
  18   21   23   20      0.026
  18   21   23   41    179.974
  38   21   23   20    179.974
  38   21   23   41      0.026
  20   22   25   43    179.974
  20   22   25   44    180.000
  20   22   25   45      0.026
  39   22   25   43      0.026
  39   22   25   44    180.000
  39   22   25   45    179.974
  40   22   25   43      0.026
  40   22   25   44    180.000
  40   22   25   45    179.974


CHIRAL ATOMS
  40   22   25   45    179.974