Sign In Join Free

Products Information

Dihydroethidium
Dihydroethidium ID: API-28811
CAS:104821-25-2
Supplier:APIchem

Get a quote


SMILES:N1(C(c2c(c3c1cc(N)cc3)ccc(N)c2)c1ccccc1)CC	ChemMol.com
FORMULA: C21H21N3
MASS: 315.4115
EXACT MASS: 315.1735477
INTERATOMIC DISTANCES

              N   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    4.4273     0.0000 
   N   3    3.5301     7.1385     0.0000 
   C   4    1.0001     3.5302     4.4273     0.0000 
   C   5    1.7321     2.7152     4.6528     1.0000     0.0000 
   C   6    0.9999     4.6529     2.7151     1.7321     2.0000     0.0000 
   C   7    2.0000     3.0693     4.0692     1.7320     0.9999     1.7321 
   C   8    1.7321     4.0693     3.0692     2.0001     1.7320     1.0001 
   C   9    1.7321     3.6625     5.2621     0.9999     1.7320     2.6457 
   C  10    1.0000     5.2623     3.6625     1.7321     2.6458     1.7320 
   C  11    2.6799     1.7702     5.6815     1.7602     1.0416     3.0415 
   C  12    1.7603     5.6816     1.7701     2.6800     3.0416     1.0417 
   C  13    3.0415     2.7152     4.6633     2.6902     1.7760     2.6799 
   C  14    2.6902     4.6634     2.7151     3.0416     2.6799     1.7761 
   C  15    3.5322     1.0000     6.1385     2.7087     1.8001     3.6767 
   C  16    1.7320     6.1506     3.0455     2.6458     3.4641     1.9999 
   C  17    2.0001     4.6373     5.3519     1.7321     2.6459     3.0000 
   C  18    2.6459     3.0456     6.1506     1.7320     2.0001     3.4641 
   C  19    2.7087     6.1385     0.9999     3.5322     3.6766     1.8002 
   C  20    3.6767     1.7702     5.6902     3.0693     2.0693     3.5322 
   C  21    3.0692     5.6903     1.7702     3.6767     3.5321     2.0694 
   C  22    3.0001     5.0455     6.3034     2.6458     3.4642     4.0000 
   C  23    3.4642     3.6370     6.9943     2.6457     3.0001     4.3589 
   C  24    3.6057     4.6171     7.0620     3.0000     3.6056     4.5826 
   H  25    0.8744     4.0771     4.3972     0.6201     1.6201     1.8397 
   H  26    1.0813     4.8845     4.2307     1.4156     2.4060     2.0295 
   H  27    1.5967     5.6786     4.0537     2.1829     3.1512     2.3450 
   H  28    2.8622     1.8858     6.0860     1.8710     1.4559     3.3913 
   H  29    1.8710     6.0861     1.8858     2.8621     3.3913     1.4558 
   H  30    3.3913     3.2148     4.4939     3.1812     2.3300     2.8622 
   H  31    3.1810     4.4939     3.2147     3.3913     2.8620     2.3300 
   H  32    2.1114     6.4382     3.5911     2.9083     3.8121     2.5557 
   H  33    2.2901     6.7172     2.7773     3.2381     4.0131     2.3716 
   H  34    1.5200     5.9142     2.5344     2.5121     3.1995     1.4955 
   H  35    1.7733     5.0690     4.8971     1.8397     2.8293     2.7431 
   H  36    2.8293     2.4258     6.2341     1.8396     1.7733     3.5192 
   H  37    4.2806     1.8858     6.0990     3.6892     2.6892     4.0814 
   H  38    3.6892     6.0990     1.8858     4.2806     4.0813     2.6893 
   H  39    3.3534     5.6654     6.4767     3.1408     4.0131     4.3433 
   H  40    4.0131     3.5052     7.5385     3.1407     3.3534     4.8708 
   H  41    4.2101     5.0390     7.6400     3.6199     4.2100     5.1926 
   H  42    4.9390     0.6200     7.4698     4.0781     3.2095     5.0820 
   H  43    4.5403     0.6200     7.4658     3.5860     2.8972     4.8890 
   H  44    4.0781     7.4698     0.6201     4.9391     5.0819     3.2096 
   H  45    3.5860     7.4659     0.6200     4.5404     4.8890     2.8972 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6456     3.0000     0.0000 
   C  10    3.0000     2.6459     2.0000     0.0000 
   C  11    1.7760     2.6902     2.0072     3.4922     0.0000 
   C  12    2.6903     1.7761     3.4922     2.0074     4.0830     0.0000 
   C  13    1.0416     1.7602     3.5080     4.0415     2.0693     3.5361 
   C  14    1.7604     1.0416     4.0415     3.5082     3.5361     2.0694 
   C  15    2.0693     3.0693     3.0488     4.4241     1.0416     4.6975 
   C  16    3.6055     3.0000     3.0000     1.0000     4.3907     1.7164 
   C  17    3.4641     3.6057     1.0001     1.7320     3.0072     3.6230 
   C  18    3.0000     3.6056     1.0000     3.0000     1.7165     4.3908 
   C  19    3.0693     2.0693     4.4241     3.0489     4.6974     1.0416 
   C  20    1.8001     2.7087     3.6691     4.6536     1.8002     4.4686 
   C  21    2.7088     1.8001     4.6535     3.6691     4.4685     1.8001 
   C  22    4.3589     4.5827     1.7322     2.6457     3.6020     4.5979 
   C  23    4.0000     4.5827     1.7321     3.6056     2.6225     5.2243 
   C  24    4.5826     5.0001     2.0001     3.4641     3.4483     5.3126 
   H  25    2.2901     2.3717     0.8743     1.2347     2.3134     2.6274 
   H  26    2.9561     2.8114     1.4332     0.6199     3.1247     2.5209 
   H  27    3.5888     3.2657     2.1943     0.6199     3.9153     2.5070 
   H  28    2.3300     3.1812     1.7865     3.5458     0.6200     4.4200 
   H  29    3.1811     2.3300     3.5458     1.7865     4.4199     0.6200 
   H  30    1.4559     1.8710     4.0532     4.3809     2.6893     3.5879 
   H  31    1.8711     1.4558     4.3807     4.0532     3.5877     2.6893 
   H  32    4.0750     3.5506     3.0634     1.1766     4.6680     2.3364 
   H  33    4.0601     3.3533     3.6201     1.6201     4.9673     1.8109 
   H  34    3.1879     2.4825     3.0634     1.1766     4.1874     1.0967 
   H  35    3.5192     3.4850     1.4158     1.2347     3.3673     3.2186 
   H  36    2.7431     3.4849     1.4157     3.3533     1.2093     4.5085 
   H  37    2.3593     3.2061     4.2750     5.2633     2.3593     4.9808 
   H  38    3.2062     2.3593     5.2632     4.2752     4.9808     2.3594 
   H  39    4.8708     5.0105     2.2902     2.8292     4.2079     4.8313 
   H  40    4.3433     5.0105     2.2901     4.2100     2.7983     5.7714 
   H  41    5.1926     5.6200     2.6200     4.0130     3.9939     5.9005 
   H  42    3.4254     4.4154     4.2659     5.8072     2.3302     6.0930 
   H  43    3.4179     4.4087     3.5456     5.2991     1.8699     5.9294 
   H  44    4.4155     3.4254     5.8072     4.2661     6.0930     2.3302 
   H  45    4.4087     3.4179     5.2991     3.5457     5.9294     1.8699 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0137     0.0000 
   C  15    1.8002     3.6862     0.0000 
   C  16    4.6203     3.6459     5.2641     0.0000 
   C  17    4.4034     4.6265     4.0488     2.6458     0.0000 
   C  18    3.6460     4.6205     2.6753     4.0000     1.7321     0.0000 
   C  19    3.6862     1.8001     5.1385     2.6752     4.6402     5.2642 
   C  20    1.0416     3.0553     1.0417     5.3622     4.6477     3.5165 
   C  21    3.0553     1.0416     4.7050     3.5164     5.0693     5.3622 
   C  22    5.2402     5.6114     4.6208     3.4642     1.0000     2.0000 
   C  23    4.6220     5.6064     3.4808     4.5826     2.0000     1.0000 
   C  24    5.3334     6.0416     4.3832     4.3590     1.7321     1.7320 
   H  25    3.2823     3.3969     3.2988     2.2146     1.2347     1.8397 
   H  26    3.9834     3.7666     4.1118     1.5967     1.1267     2.4267 
   H  27    4.6297     4.1199     4.8906     1.0813     1.6278     3.1671 
   H  28    2.6893     4.0839     1.4558     4.5015     2.7520     1.2252 
   H  29    4.0838     2.6893     5.1208     1.2251     3.5020     4.5015 
   H  30    0.6200     1.7794     2.3594     4.8552     4.9112     4.2483 
   H  31    1.7793     0.6200     3.5587     4.2481     5.0498     4.8552 
   H  32    5.1070     4.2459     5.5979     0.6201     2.5121     4.0478 
   H  33    5.0459     3.8612     5.8105     0.6201     3.2380     4.6201 
   H  34    4.1691     3.0541     4.9854     0.6200     2.9083     4.0478 
   H  35    4.5169     4.4632     4.3981     2.0700     0.6200     2.2901 
   H  36    3.2444     4.4531     2.0932     4.3433     2.2901     0.6200 
   H  37    1.4559     3.4073     1.4558     5.9510     5.2588     4.0699 
   H  38    3.4072     1.4558     5.1319     4.0698     5.6893     5.9511 
   H  39    5.7858     6.0212     5.2322     3.5192     1.4158     2.6200 
   H  40    4.8578     6.0137     3.5234     5.1928     2.6200     1.4158 
   H  41    5.9221     6.6615     4.8898     4.8708     2.2900     2.2900 
   H  42    2.8972     4.9016     1.4157     6.6698     5.2468     3.6655 
   H  43    3.2095     5.0908     1.4157     6.2317     4.4764     2.7959 
   H  44    4.9015     2.8972     6.4725     3.6655     5.9407     6.6699 
   H  45    5.0908     3.2095     6.4692     2.7959     5.2719     6.2318 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.7050     0.0000 
   C  21    1.0416     4.0969     0.0000 
   C  22    5.6239     5.3519     6.0693     0.0000 
   C  23    6.1489     4.4054     6.3160     1.7321     0.0000 
   C  24    6.3061     5.2484     6.6282     1.0001     1.0000     0.0000 
   H  25    3.5826     3.6894     3.8946     2.2146     2.6009     2.7431 
   H  26    3.5521     4.4699     4.0693     2.0784     2.9899     2.8556 
   H  27    3.5404     5.1952     4.2326     2.3875     3.6167     3.3039 
   H  28    5.1208     2.3594     4.9783     3.2038     2.0474     2.9280 
   H  29    1.4559     4.9783     2.3594     4.4323     5.2579     5.2284 
   H  30    3.5588     1.4558     2.7890     5.7818     5.2304     5.9201 
   H  31    2.3593     2.7890     1.4558     6.0159     5.8535     6.3697 
   H  32    3.2838     5.7877     4.1364     3.1995     4.5067     4.1517 
   H  33    2.6145     5.8445     3.5623     4.0131     5.1928     4.9341 
   H  34    2.0737     4.9777     2.8965     3.8121     4.7391     4.6403 
   H  35    4.2556     4.8893     4.7877     1.4158     2.6200     2.2901 
   H  36    5.3030     2.9907     5.2794     2.6200     1.4158     2.2900 
   H  37    5.1319     0.6199     4.4375     5.9431     4.9223     5.7972 
   H  38    1.4559     4.4375     0.6200     6.6893     6.9133     7.2429 
   H  39    5.8709     5.9425     6.4005     0.6200     2.2901     1.4158 
   H  40    6.6693     4.5113     6.7762     2.2901     0.6200     1.4157 
   H  41    6.9029     5.7910     7.2431     1.4157     1.4157     0.6199 
   H  42    6.4725     1.8699     5.9413     5.6654     4.2431     5.2282 
   H  43    6.4692     2.3302     6.0990     4.7697     3.2448     4.2420 
   H  44    1.4158     5.9413     1.8699     6.9009     7.5378     7.6411 
   H  45    1.4158     6.0991     2.3302     6.1854     7.0215     7.0010 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8135     0.0000 
   H  27    1.6021     0.7970     0.0000 
   H  28    2.3156     3.0916     3.8876     0.0000 
   H  29    2.6729     2.3753     2.1730     4.6906     0.0000 
   H  30    3.7460     4.3955     4.9875     3.3093     4.1750     0.0000 
   H  31    3.8154     4.2622     4.6706     4.1750     3.3092     1.3813 
   H  32    2.3868     1.6343     0.8924     4.7017     1.8284     5.3823 
   H  33    2.8293     2.2128     1.6310     5.1026     1.2072     5.2244 
   H  34    2.2092     1.7880     1.5201     4.3807     0.6540     4.3527 
   H  35    1.2346     0.7185     1.0202     3.2009     3.0199     4.9740 
   H  36    2.1302     2.8284     3.6051     0.6396     4.6989     3.8606 
   H  37    4.3093     5.0887     5.8103     2.8787     5.5129     1.6657 
   H  38    4.5123     4.6862     4.8291     5.5130     2.8788     3.0471 
   H  39    2.6457     2.3361     2.4458     3.8216     4.5911     6.3105 
   H  40    3.1644     3.5974     4.2354     2.1836     5.8342     5.4759 
   H  41    3.3532     3.4161     3.7987     3.4446     5.7910     6.5148 
   H  42    4.6433     5.4548     6.2451     2.4983     6.5309     3.3139 
   H  43    4.0784     4.8642     5.6608     1.7749     6.2867     3.7460 
   H  44    4.9508     4.8244     4.6696     6.5310     2.4984     4.6589 
   H  45    4.4250     4.1458     3.8558     6.2868     1.7750     4.9743 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.8418     0.0000 
   H  33    4.4783     0.8769     0.0000 
   H  34    3.6633     1.2400     0.8769     0.0000 
   H  35    4.9405     1.8960     2.6459     2.3964     0.0000 
   H  36    4.6136     4.4626     4.9592     4.3108     2.8059     0.0000 
   H  37    3.0470     6.3895     6.4188     5.5472     5.5083     3.5176 
   H  38    1.6657     4.6878     4.0628     3.4527     5.4047     5.8435 
   H  39    6.4597     3.1552     4.0131     3.9475     1.6200     3.2400 
   H  40    6.2132     5.1259     5.8050     5.3313     3.2400     1.6200 
   H  41    6.9874     4.6146     5.4271     5.1887     2.8059     2.8058 
   H  42    4.6588     6.9837     7.2225     6.4008     5.6662     3.0456 
   H  43    4.9743     6.4644     6.8196     6.0539     4.9608     2.1938 
   H  44    3.3139     4.2098     3.3894     3.1496     5.4995     6.7186 
   H  45    3.7460     3.2819     2.4236     2.3732     4.7696     6.3748 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.7127     0.0000 
   H  39    6.5391     7.0188     0.0000 
   H  40    4.9792     7.3621     2.8059     0.0000 
   H  41    6.3233     7.8586     1.6200     1.6199     0.0000 
   H  42    1.7750     6.3035     6.2854     4.0836     5.6382     0.0000 
   H  43    2.4984     6.5411     5.3854     3.0341     4.6152     1.0738 
   H  44    6.3035     1.7750     7.0866     8.0694     8.2252     7.7626 
   H  45    6.5411     2.4984     6.3012     7.5890     7.5582     7.8325 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    7.8325     0.0000 
   H  45    7.7544     1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.3185264658
   N   2   -0.3579510167
   N   3   -0.3579122082
   C   4    0.0745952000
   C   5   -0.0132063058
   C   6    0.0399693870
   C   7   -0.0107337357
   C   8    0.0036166270
   C   9   -0.0226851768
   C  10    0.0102914333
   C  11   -0.0351934652
   C  12   -0.0193592452
   C  13   -0.0519077711
   C  14   -0.0505174322
   C  15    0.0249023297
   C  16   -0.0493432545
   C  17   -0.0564780453
   C  18   -0.0564780453
   C  19    0.0263370755
   C  20   -0.0404561441
   C  21   -0.0403592928
   C  22   -0.0614327183
   C  23   -0.0614327183
   C  24   -0.0617399726
   H  25    0.0600238485
   H  26    0.0461173162
   H  27    0.0461173162
   H  28    0.0639483378
   H  29    0.0654594216
   H  30    0.0624287993
   H  31    0.0624768925
   H  32    0.0244777737
   H  33    0.0244777737
   H  34    0.0244777737
   H  35    0.0620980191
   H  36    0.0620980191
   H  37    0.0636065664
   H  38    0.0636078012
   H  39    0.0617673035
   H  40    0.0617673035
   H  41    0.0617583623
   H  42    0.1423228089
   H  43    0.1423228089
   H  44    0.1423233575
   H  45    0.1423233575


BOND ANGLES
   4    1    6   C3  Npl  Car    120.003
   4    1   10   C3  Npl   C3    119.991
   6    1   10  Car  Npl   C3    120.006
  15    2   42  Car  Npl   HC    120.003
  15    2   43  Car  Npl   HC    119.997
  42    2   43   HC  Npl   HC    120.000
  19    3   44  Car  Npl   HC    119.999
  19    3   45  Car  Npl   HC    120.010
  44    3   45   HC  Npl   HC    119.991
   1    4    5  Npl   C3  Car    119.991
   1    4    9  Npl   C3  Car    120.003
   1    4   25  Npl   C3   HC     60.000
   5    4    9  Car   C3  Car    120.006
   5    4   25  Car   C3   HC    179.974
   9    4   25  Car   C3   HC     60.003
   4    5    7   C3  Car  Car    120.006
   4    5   11   C3  Car  Car    119.108
   7    5   11  Car  Car  Car    120.886
   1    6    8  Npl  Car  Car    120.003
   1    6   12  Npl  Car  Car    119.119
   8    6   12  Car  Car  Car    120.878
   5    7    8  Car  Car  Car    120.006
   5    7   13  Car  Car  Car    120.886
   8    7   13  Car  Car  Car    119.108
   6    8    7  Car  Car  Car    119.991
   6    8   14  Car  Car  Car    120.883
   7    8   14  Car  Car  Car    119.126
   4    9   17   C3  Car  Car    120.003
   4    9   18   C3  Car  Car    120.006
  17    9   18  Car  Car  Car    119.991
   1   10   16  Npl   C3   C3    119.989
   1   10   26  Npl   C3   HC     80.005
   1   10   27  Npl   C3   HC    160.007
  16   10   26   C3   C3   HC    160.007
  16   10   27   C3   C3   HC     80.005
  26   10   27   HC   C3   HC     80.002
   5   11   15  Car  Car  Car    119.558
   5   11   28  Car  Car   HC    120.230
  15   11   28  Car  Car   HC    120.211
   6   12   19  Car  Car  Car    119.559
   6   12   29  Car  Car   HC    120.217
  19   12   29  Car  Car   HC    120.224
   7   13   20  Car  Car  Car    119.558
   7   13   30  Car  Car   HC    120.230
  20   13   30  Car  Car   HC    120.211
   8   14   21  Car  Car  Car    119.560
   8   14   31  Car  Car   HC    120.211
  21   14   31  Car  Car   HC    120.229
   2   15   11  Npl  Car  Car    120.226
   2   15   20  Npl  Car  Car    120.219
  11   15   20  Car  Car  Car    119.555
  10   16   32   C3   C3   HC     89.991
  10   16   33   C3   C3   HC    179.974
  10   16   34   C3   C3   HC     90.004
  32   16   33   HC   C3   HC     90.000
  32   16   34   HC   C3   HC    179.974
  33   16   34   HC   C3   HC     90.005
   9   17   22  Car  Car  Car    120.003
   9   17   35  Car  Car   HC    119.996
  22   17   35  Car  Car   HC    120.002
   9   18   23  Car  Car  Car    120.006
   9   18   36  Car  Car   HC    119.993
  23   18   36  Car  Car   HC    120.002
   3   19   12  Npl  Car  Car    120.218
   3   19   21  Npl  Car  Car    120.224
  12   19   21  Car  Car  Car    119.559
  13   20   15  Car  Car  Car    119.555
  13   20   37  Car  Car   HC    120.228
  15   20   37  Car  Car   HC    120.217
  14   21   19  Car  Car  Car    119.561
  14   21   38  Car  Car   HC    120.218
  19   21   38  Car  Car   HC    120.220
  17   22   24  Car  Car  Car    119.998
  17   22   39  Car  Car   HC    120.002
  24   22   39  Car  Car   HC    120.000
  18   23   24  Car  Car  Car    120.001
  18   23   40  Car  Car   HC    120.002
  24   23   40  Car  Car   HC    119.998
  22   24   23  Car  Car  Car    120.001
  22   24   41  Car  Car   HC    119.998
  23   24   41  Car  Car   HC    120.001


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


CHIRAL ATOMS
  40   23   24   41      0.026