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Clinafloxacin hydrochloride
Clinafloxacin hydrochloride ID: API-28719
CAS:105956-99-8
Supplier:APIchem

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SMILES:Clc1c2n(C3CC3)cc(c(=O)c2cc(F)c1N1CC(N)CC1)C(=O)O.Cl	ChemMol.com
FORMULA: C17H18Cl2FN3O3
MASS: 402.2475
EXACT MASS: 401.0709250
INTERATOMIC DISTANCES

             Cl   1     Cl   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    6.1319     0.0000 
   F   3    3.5399     4.0857     0.0000 
   O   4    4.3971     2.1487     3.6625     0.0000 
   O   5    5.0315     4.8518     6.1506     3.0000     0.0000 
   O   6    5.3283     3.1941     5.3518     1.7320     1.7321     0.0000 
   N   7    2.0316     5.0701     4.0693     3.0000     3.0000     3.4641 
   N   8    2.0483     5.7568     2.0483     4.6483     6.3149     6.0692 
   N   9    3.4470     8.3346     4.4253     7.1829     8.4378     8.4825 
   C  10    1.7487     6.0610     4.6484     4.0000     3.6056     4.3589 
   C  11    2.3972     6.9929     5.6014     4.8916     3.9664     5.0195 
   C  12    1.4999     6.8853     4.9310     4.8916     4.5747     5.3535 
   C  13    1.7702     4.5165     3.0693     2.6457     3.6055     3.6055 
   C  14    2.8665     7.3431     3.4288     6.2557     7.7063     7.6221 
   C  15    1.8825     6.6879     3.0449     5.4162     6.7190     6.7016 
   C  16    3.4288     6.9293     2.8665     6.1206     7.9323     7.6268 
   C  17    3.0449     5.9306     1.8825     5.1603     7.1319     6.7102 
   C  18    1.7702     4.9252     1.7702     3.6691     5.3622     5.0692 
   C  19    3.0315     4.7942     4.6528     2.6457     2.0000     2.6457 
   C  20    1.0001     5.1502     2.7151     3.5080     4.6204     4.6263 
   C  21    2.6838     3.5169     2.7152     1.7320     3.4641     2.9999 
   C  22    3.6413     3.8671     4.4272     1.7320     1.7321     1.7320 
   C  23    2.7152     3.9867     1.0000     3.0489     5.2641     4.6401 
   C  24    3.5022     3.1059     3.5302     1.0000     2.6458     2.0000 
   C  25    3.0693     3.1479     1.7701     2.0073     4.3908     3.6230 
   C  26    4.6176     3.9028     5.2622     2.0000     1.0001     1.0000 
   H  27    1.1659     5.8563     4.0979     3.8859     3.9616     4.4916 
   H  28    2.8979     6.9151     5.8996     4.7782     3.4991     4.6990 
   H  29    2.7623     7.6129     6.1137     5.5102     4.4470     5.5908 
   H  30    1.8386     7.4928     5.3663     5.5102     5.1079     5.9554 
   H  31    0.9093     6.6773     4.4180     4.7782     4.8471     5.4388 
   H  32    2.5587     7.5681     3.7977     6.3221     7.5329     7.5877 
   H  33    1.2625     6.4426     3.0848     5.0198     6.1476     6.2151 
   H  34    1.9120     7.2224     3.6598     5.8469     6.9136     7.0378 
   H  35    3.8751     7.5306     3.4547     6.7399     8.5081     8.2380 
   H  36    3.9442     6.8626     2.7791     6.2461     8.2472     7.8207 
   H  37    3.6597     5.9930     1.9121     5.4392     7.5843     7.0516 
   H  38    3.0849     5.3188     1.2626     4.6320     6.7606     6.2279 
   H  39    3.3810     5.2820     5.2631     3.1408     1.7732     2.8292 
   H  40    3.6893     2.5658     1.8858     1.7865     4.5015     3.5019 
   H  41    4.0543     8.7218     4.7280     7.6711     9.0250     9.0189 
   H  42    3.3146     8.5958     4.8014     7.3112     8.3458     8.5172 
   H  43    5.6515     5.0336     6.6685     3.3533     0.6200     1.8397 
   H  44    6.0495     1.0000     3.4822     2.6664     5.5883     4.0198 

              N   7      N   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    3.5302     0.0000 
   N   9    5.4515     2.5876     0.0000 
   C  10    1.0000     3.6625     5.1407     0.0000 
   C  11    1.9318     4.4311     5.5185     1.0000     0.0000 
   C  12    1.9318     3.5460     4.5201     1.0000     1.0000     0.0000 
   C  13    1.0000     2.7152     4.9178     1.7320     2.7320     2.3941 
   C  14    4.7697     1.6181     1.0000     4.6140     5.1476     4.1570 
   C  15    3.7711     1.0000     1.7821     3.6308     4.2167     3.2433 
   C  16    5.1246     1.6181     1.7820     5.1506     5.8084     4.8491 
   C  17    4.4613     1.0000     2.5876     4.6542     5.4310     4.5393 
   C  18    2.7087     1.0000     3.5202     3.0489     3.9400     3.1924 
   C  19    1.0000     4.4272     6.4455     1.7320     2.3941     2.7320 
   C  20    1.7603     1.7701     3.8767     2.0074     2.9089     2.2230 
   C  21    1.7320     3.0693     5.5205     2.6457     3.6326     3.3858 
   C  22    1.7320     4.6528     6.9163     2.6457     3.3858     3.6326 
   C  23    3.0693     1.7701     4.3526     3.6691     4.6362     4.0202 
   C  24    2.0000     4.0692     6.5040     3.0000     3.8982     3.8982 
   C  25    2.6903     2.7151     5.2961     3.5081     4.5081     4.0992 
   C  26    2.6457     5.6380     7.9159     3.4641     4.0576     4.4641 
   H  27    1.0312     3.0425     4.6018     0.6200     1.5038     1.0313 
   H  28    1.9767     4.8922     6.1138     1.2648     0.6200     1.5967 
   H  29    2.5500     4.8099     5.6287     1.5967     0.6200     1.2648 
   H  30    2.5501     3.8151     4.4161     1.5968     1.2648     0.6200 
   H  31    1.9767     2.9405     3.9595     1.2648     1.5967     0.6200 
   H  32    4.5501     1.8211     0.9064     4.2756     4.7186     3.7193 
   H  33    3.1778     1.1201     2.2973     3.0108     3.6121     2.6506 
   H  34    3.9209     1.6116     1.5351     3.6198     4.0701     3.0723 
   H  35    5.6594     2.1990     1.5350     5.6180     6.2158     5.2358 
   H  36    5.5289     2.0014     2.2972     5.6350     6.3383     5.3961 
   H  37    5.0035     1.6116     2.8881     5.2457     6.0401     5.1562 
   H  38    4.2377     1.1202     3.1853     4.5599     5.4084     4.5800 
   H  39    1.4158     4.9377     6.8265     1.8397     2.2456     2.8015 
   H  40    3.1812     3.2148     5.8020     4.0533     5.0509     4.6911 
   H  41    6.0472     3.0317     0.6200     5.7569     6.1375     5.1394 
   H  42    5.3458     2.8491     0.6200     4.9280     5.2038     4.2178 
   H  43    3.6200     6.9128     9.0561     4.2100     4.5229     5.1697 
   H  44    5.3103     5.3454     7.8699     6.2633     7.2383     6.9929 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.1230     0.0000 
   C  15    3.1546     1.0001     0.0000 
   C  16    4.3330     1.0000     1.6181     0.0000 
   C  17    3.5812     1.6180     1.6180     1.0000     0.0000 
   C  18    1.8001     2.5876     1.7820     2.5876     1.7820     0.0000 
   C  19    1.7320     5.7413     4.7464     6.0400     5.3126     3.5321 
   C  20    1.0416     3.0892     2.1140     3.3679     2.7169     1.0416 
   C  21    1.0000     4.6326     3.7403     4.6377     3.7506     2.0693 
   C  22    2.0000     6.1175     5.1543     6.2622     5.4282     3.6766 
   C  23    2.0693     3.3679     2.7169     3.0891     2.1140     1.0416 
   C  24    1.7320     5.6279     4.7220     5.6328     4.7315     3.0693 
   C  25    1.7761     4.3330     3.5812     4.1230     3.1546     1.8001 
   C  26    2.9999     7.1159     6.1542     7.2412     6.3863     4.6535 
   H  27    1.3659     4.0283     3.0372     4.5373     4.0347     2.4519 
   H  28    2.9045     5.7065     4.7560     6.3265     5.8898     4.3130 
   H  29    3.3214     5.3625     4.4820     6.0959     5.8039     4.4106 
   H  30    2.9878     4.1900     3.3561     4.9736     4.7835     3.6019 
   H  31    2.1648     3.5509     2.6261     4.2296     3.9294     2.6566 
   H  32    4.0139     0.6200     0.9063     1.6153     2.1026     2.6832 
   H  33    2.6268     1.6117     0.6200     2.1990     2.0014     1.5350 
   H  34    3.4405     1.1203     0.6201     2.0015     2.1990     2.2972 
   H  35    4.9033     1.1201     2.0014     0.6200     1.6117     3.1854 
   H  36    4.6799     1.6115     2.1989     0.6199     1.1202     2.8881 
   H  37    4.0893     2.0014     2.1989     1.1202     0.6200     2.2972 
   H  38    3.2978     2.1989     2.0014     1.6116     0.6200     1.5351 
   H  39    2.2901     6.1768     5.1770     6.5382     5.8513     4.0793 
   H  40    2.3301     4.8218     4.1259     4.5176     3.5252     2.3594 
   H  41    5.4803     1.4157     2.3266     1.9172     2.8491     4.0025 
   H  42    4.9171     1.4158     1.9172     2.3266     3.0317     3.6991 
   H  43    4.2100     8.3188     7.3334     8.5289     7.7141     5.9517 
   H  44    4.5999     6.8700     6.3213     6.3470     5.3642     4.6280 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6799     0.0000 
   C  21    2.0000     1.7760     0.0000 
   C  22    1.0000     3.0415     1.7320     0.0000 
   C  23    3.6766     1.8000     1.8001     3.5321     0.0000 
   C  24    1.7320     2.6902     1.0000     1.0000     2.7087     0.0000 
   C  25    3.0416     2.0693     1.0417     2.6799     1.0416     1.7603 
   C  26    1.7320     4.0415     2.6457     1.0000     4.4240     1.7320 
   H  27    1.9850     1.4128     2.3547     2.7603     3.1375     2.9020 
   H  28    2.1648     3.2715     3.7073     3.1613     4.9123     3.8109 
   H  29    2.9878     3.4013     4.2409     3.9850     5.1668     4.5176 
   H  30    3.3214     2.7002     3.9850     4.2409     4.4962     4.5177 
   H  31    2.9045     1.7553     3.1613     3.7073     3.5477     3.8109 
   H  32    5.5422     2.9737     4.6404     6.0115     3.5843     5.6167 
   H  33    4.1629     1.5902     3.3066     4.6220     2.5607     4.2620 
   H  34    4.9174     2.4115     4.1362     5.4270     3.2814     5.0907 
   H  35    6.5940     3.9145     5.2448     6.8518     3.7090     6.2418 
   H  36    6.4071     3.7702     4.8699     6.5472     3.1987     5.8479 
   H  37    5.8192     3.2813     4.1521     5.8635     2.4116     5.1057 
   H  38    5.0207     2.5608     3.3228     5.0371     1.5903     4.2766 
   H  39    0.6201     3.1710     2.6200     1.4158     4.2811     2.2901 
   H  40    3.3913     2.6893     1.4559     2.8621     1.4559     1.8711 
   H  41    7.0376     4.4390     6.0382     7.4803     4.7658     7.0300 
   H  42    6.3457     3.8914     5.6098     6.8964     4.6129     6.5697 
   H  43    2.6200     5.2310     4.0130     2.2901     5.8082     3.1408 
   H  44    5.2162     5.0495     3.6235     4.3794     3.6131     3.4842 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.4922     0.0000 
   H  27    3.0999     3.6737     0.0000 
   H  28    4.6568     3.7112     1.8683     0.0000 
   H  29    5.0948     4.6156     2.0337     0.9500     0.0000 
   H  30    4.6561     5.0512     1.6371     1.8799     1.2153     0.0000 
   H  31    3.7503     4.6123     0.9472     2.1652     1.8798     0.9499 
   H  32    4.4791     7.0108     3.7207     5.2990     4.8841     3.6887 
   H  33    3.2977     5.6209     2.4184     4.1427     3.9018     2.8118 
   H  34    4.0893     6.4234     3.0697     4.6462     4.2552     3.0733 
   H  35    4.7430     7.8358     5.0139     6.7573     6.4591     5.2991 
   H  36    4.2392     7.5065     5.0165     6.8375     6.6518     5.5507 
   H  37    3.4405     6.7977     4.6278     6.4891     6.4206     5.4034 
   H  38    2.6269     5.9683     3.9505     5.8188     5.8337     4.8965 
   H  39    3.6616     1.8397     2.2511     1.8715     2.7827     3.3397 
   H  40    0.6200     3.5458     3.6798     5.1579     5.6482     5.2575 
   H  41    5.7447     8.4802     5.2130     6.7336     6.2409     5.0269 
   H  42    5.4984     7.8900     4.4311     5.8129     5.2553     4.0409 
   H  43    4.9002     1.4158     4.5784     4.0263     4.9762     5.6906 
   H  44    2.9802     4.6031     5.9658     7.2440     7.8526     7.5775 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.1340     0.0000 
   H  33    2.0308     1.3910     0.0000 
   H  34    2.4811     0.6569     0.8298     0.0000 
   H  35    4.6218     1.7042     2.6163     2.2381     0.0000 
   H  36    4.7762     2.2302     2.7508     2.6163     0.8297     0.0000 
   H  37    4.5477     2.5595     2.6163     2.7509     1.6170     0.8704 
   H  38    3.9927     2.6294     2.2380     2.6163     2.2129     1.6169 
   H  39    3.0949     5.9320     4.5758     5.2914     7.0752     6.9318 
   H  40    4.3604     5.0127     3.8809     4.6566     5.1349     4.5626 
   H  41    4.5794     1.4982     2.8774     2.1434     1.4801     2.3077 
   H  42    3.6980     1.0287     2.3077     1.4801     2.1434     2.8774 
   H  43    5.4577     8.1508     6.7647     7.5327     9.1089     8.8317 
   H  44    6.7018     7.1650     6.1626     6.8941     6.9267     6.2074 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8297     0.0000 
   H  39    6.3751     5.5878     0.0000 
   H  40    3.7243     2.9504     4.0042     0.0000 
   H  41    3.0317     3.4669     7.4300     6.2217     0.0000 
   H  42    3.4011     3.5992     6.6799     6.0384     1.0739     0.0000 
   H  43    8.1535     7.3269     2.3715     4.9603     9.6421     8.9657 
   H  44    5.3397     4.7442     5.7618     2.3602     8.2041     8.1909 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    5.8395     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0793699121
  Cl   2   -0.1453996612
   F   3   -0.2034781593
   O   4   -0.2862878052
   O   5   -0.4770070440
   O   6   -0.2449413149
   N   7   -0.3414227330
   N   8   -0.3249750909
   N   9   -0.3258721241
   C  10    0.0347298600
   C  11   -0.0302309080
   C  12   -0.0302309080
   C  13    0.0735319616
   C  14    0.0220845389
   C  15    0.0275468139
   C  16   -0.0204969054
   C  17    0.0138164562
   C  18    0.0860037771
   C  19    0.0231674616
   C  20    0.0888599423
   C  21    0.0502612962
   C  22    0.1220117697
   C  23    0.1465381541
   C  24    0.2034942873
   C  25   -0.0117006021
   C  26    0.3419787480
   H  27    0.0527616699
   H  28    0.0285775779
   H  29    0.0285775779
   H  30    0.0285775779
   H  31    0.0285775779
   H  32    0.0474044525
   H  33    0.0478894009
   H  34    0.0478894009
   H  35    0.0295805602
   H  36    0.0295805602
   H  37    0.0464113160
   H  38    0.0464113160
   H  39    0.0818523324
   H  40    0.0654473299
   H  41    0.1185197680
   H  42    0.1185197680
   H  43    0.2954102538
   H  44    0.1453996612


BOND ANGLES
  26    5   43   C2   O3   HO    120.000
  10    7   13   C3  Nar  Car    120.001
  10    7   19   C3  Nar  Car    120.001
  13    7   19  Car  Nar  Car    119.999
  15    8   17   C3  Npl   C3    107.999
  15    8   18   C3  Npl  Car    125.998
  17    8   18   C3  Npl  Car    126.002
  14    9   41   C3   N3   HC    120.001
  14    9   42   C3   N3   HC    119.998
  41    9   42   HC   N3   HC    120.000
   7   10   11  Nar   C3   C3    149.999
   7   10   12  Nar   C3   C3    149.999
   7   10   27  Nar   C3   HC     74.998
  11   10   12   C3   C3   C3     60.001
  11   10   27   C3   C3   HC    135.003
  12   10   27   C3   C3   HC     75.002
  10   11   12   C3   C3   C3     59.999
  10   11   28   C3   C3   HC     99.996
  10   11   29   C3   C3   HC    159.993
  12   11   28   C3   C3   HC    159.996
  12   11   29   C3   C3   HC     99.994
  28   11   29   HC   C3   HC    100.010
  10   12   11   C3   C3   C3     59.999
  10   12   30   C3   C3   HC    160.002
  10   12   31   C3   C3   HC     99.996
  11   12   30   C3   C3   HC    100.003
  11   12   31   C3   C3   HC    159.996
  30   12   31   HC   C3   HC    100.001
   7   13   20  Nar  Car  Car    119.120
   7   13   21  Nar  Car  Car    120.001
  20   13   21  Car  Car  Car    120.879
   9   14   15   N3   C3   C3    126.000
   9   14   16   N3   C3   C3    126.002
   9   14   32   N3   C3   HC     63.006
  15   14   16   C3   C3   C3    107.998
  15   14   32   C3   C3   HC     62.994
  16   14   32   C3   C3   HC    170.992
   8   15   14  Npl   C3   C3    108.001
   8   15   33  Npl   C3   HC     83.999
   8   15   34  Npl   C3   HC    167.999
  14   15   33   C3   C3   HC    168.001
  14   15   34   C3   C3   HC     84.001
  33   15   34   HC   C3   HC     84.000
  14   16   17   C3   C3   C3    108.000
  14   16   35   C3   C3   HC     83.996
  14   16   36   C3   C3   HC    167.997
  17   16   35   C3   C3   HC    168.005
  17   16   36   C3   C3   HC     84.003
  35   16   36   HC   C3   HC     84.002
   8   17   16  Npl   C3   C3    108.003
   8   17   37  Npl   C3   HC    167.999
   8   17   38  Npl   C3   HC     84.001
  16   17   37   C3   C3   HC     83.998
  16   17   38   C3   C3   HC    167.997
  37   17   38   HC   C3   HC     83.999
   8   18   20  Npl  Car  Car    120.223
   8   18   23  Npl  Car  Car    120.219
  20   18   23  Car  Car  Car    119.558
   7   19   22  Nar  Car  Car    120.001
   7   19   39  Nar  Car   HC    120.002
  22   19   39  Car  Car   HC    119.997
   1   20   13   Cl  Car  Car    120.214
   1   20   18   Cl  Car  Car    120.223
  13   20   18  Car  Car  Car    119.563
  13   21   24  Car  Car  Car    120.001
  13   21   25  Car  Car  Car    120.884
  24   21   25  Car  Car  Car    119.116
  19   22   24  Car  Car  Car    120.001
  19   22   26  Car  Car   C2    120.001
  24   22   26  Car  Car   C2    119.999
   3   23   18    F  Car  Car    120.224
   3   23   25    F  Car  Car    120.213
  18   23   25  Car  Car  Car    119.563
   4   24   21   O2  Car  Car    120.001
   4   24   22   O2  Car  Car    120.001
  21   24   22  Car  Car  Car    119.999
  21   25   23  Car  Car  Car    119.554
  21   25   40  Car  Car   HC    120.218
  23   25   40  Car  Car   HC    120.228
   5   26    6   O3   C2   O2    119.998
   5   26   22   O3   C2  Car    120.001
   6   26   22   O2   C2  Car    120.001


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


CHIRAL ATOMS
  18   23   25   40    179.974