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Androsta-1,4-diene-3,17-dione
Androsta-1,4-diene-3,17-dione ID: API-42770
CAS:897-06-3
Supplier:APIchem

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SMILES:O=C1C2(C(C3C(C4(C(=CC(=O)C=C4)CC3)C)CC2)CC1)C	ChemMol.com
FORMULA: C19H24O2
MASS: 284.3927
EXACT MASS: 284.1776300
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.9233     0.0000 
   C   3    3.4782     4.7859     0.0000 
   C   4    2.5818     5.7704     1.0000     0.0000 
   C   5    3.7443     4.1971     1.0001     1.7321     0.0000 
   C   6    1.7763     6.1970     1.7320     1.0000     2.0000     0.0000 
   C   7    4.7782     3.1554     1.7761     2.6903     1.0417     3.0416 
   C   8    3.2419     4.7666     1.7321     2.0000     1.0000     1.7321 
   C   9    2.2532     5.7545     2.0000     1.7320     1.7321     1.0000 
   C  10    2.5788     6.5758     1.8227     0.9941     2.6956     1.6118 
   C  11    4.3421     4.5717     1.0416     1.7603     1.7760     2.6799 
   C  12    1.0000     7.1733     2.5575     1.6117     2.9792     0.9941 
   C  13    1.7763     7.3784     2.5961     1.6094     3.3000     1.6094 
   C  14    5.4528     2.7889     2.0694     3.0693     1.8002     3.6767 
   C  15    5.2660     3.6451     1.8002     2.7088     2.0694     3.5322 
   C  16    1.2825     6.7459     2.6457     2.0000     2.6458     1.0000 
   C  17    4.2717     3.7537     2.0282     2.6802     1.0282     2.6827 
   C  18    5.3028     2.7889     2.7597     3.5694     1.8377     3.6913 
   C  19    6.5116     1.8082     3.1543     4.1543     2.7996     4.7386 
   C  20    6.3849     1.8081     3.6509     4.5413     2.8242     4.7502 
   C  21    6.9249     1.0001     3.8083     4.7851     3.1970     5.1969 
   H  22    3.4465     5.2175     0.6200     0.8696     1.6201     1.8352 
   H  23    3.1091     5.6444     0.9389     0.6201     1.9005     1.6179 
   H  24    3.1299     4.8171     0.8743     1.2347     0.6201     1.3800 
   H  25    3.2709     5.0109     2.3451     2.5068     1.5967     2.0295 
   H  26    3.8490     4.2398     2.0296     2.5069     1.0812     2.3452 
   H  27    1.7470     6.3624     2.5068     2.0295     2.3451     1.0812 
   H  28    2.5370     5.7675     2.5068     2.3451     2.0295     1.5968 
   H  29    3.1769     6.2017     1.6048     1.1150     2.5791     1.9966 
   H  30    2.8781     7.0255     2.3524     1.6056     3.2738     2.1923 
   H  31    4.7672     4.7617     1.6387     2.2140     2.3902     3.1852 
   H  32    3.9743     5.1902     1.1174     1.4463     2.0634     2.4380 
   H  33    2.2907     7.6870     2.9160     1.9925     3.7238     2.1908 
   H  34    1.5282     7.9576     3.1878     2.1908     3.8335     1.9925 
   H  35    5.8839     3.2850     2.4124     3.3288     2.5786     4.1438 
   H  36    5.4586     4.0755     2.0981     2.8771     2.5712     3.7897 
   H  37    0.6861     7.2512     2.9083     2.0939     3.0875     1.1766 
   H  38    1.3088     7.1356     3.2380     2.6200     3.1408     1.6200 
   H  39    1.8942     6.2613     2.5121     2.0939     2.2884     1.1766 
   H  40    3.7180     4.2274     1.5151     2.0727     0.5640     2.0784 
   H  41    4.0508     4.2021     2.3901     2.8555     1.4299     2.6320 
   H  42    4.8414     3.3284     2.5884     3.2922     1.6016     3.2928 
   H  43    5.0660     3.2896     2.9372     3.6209     1.9465     3.5716 
   H  44    6.9398     1.9286     3.5076     4.4975     3.2886     5.1637 
   H  45    6.7517     1.9285     4.1983     5.0525     3.3216     5.1804 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7604     0.0000 
   C   9    2.6800     1.0001     0.0000 
   C  10    3.5940     2.9792     2.5576     0.0000 
   C  11    2.0693     2.6902     3.0415     2.1808     0.0000 
   C  12    4.0197     2.6956     1.8227     1.6095     3.3656     0.0000 
   C  13    4.2917     3.3000     2.5961     0.9941     3.1355     0.9940 
   C  14    1.0416     2.7088     3.5322     3.8053     1.8001     4.5907 
   C  15    1.8001     3.0693     3.6767     3.2206     1.0416     4.3177 
   C  16    3.6421     2.0000     1.0000     2.4915     3.6421     1.1742 
   C  17    1.0000     1.0349     2.0350     3.6684     2.7062     3.6714 
   C  18    1.0850     2.0646     3.0639     4.5296     3.1541     4.6843 
   C  19    1.8499     3.6103     4.5103     4.8737     2.7916     5.6671 
   C  20    1.8750     3.1493     4.1488     5.4655     3.8199     5.7443 
   C  21    2.1554     3.7858     4.7672     5.6125     3.6751     6.1739 
   H  22    2.3346     2.2883     2.3681     1.3680     0.9027     2.4647 
   H  23    2.7099     2.4177     2.3125     0.9342     1.3014     2.1135 
   H  24    1.6617     0.8743     1.2347     2.2278     1.8834     2.3611 
   H  25    2.2030     0.6200     1.0813     3.4520     3.3101     2.9036 
   H  26    1.4309     0.6200     1.5969     3.5000     2.8551     3.3147 
   H  27    3.2997     1.5968     0.6199     2.6825     3.5371     1.5645 
   H  28    2.8385     1.0812     0.6200     3.1756     3.5408     2.3102 
   H  29    3.3572     3.0651     2.8394     0.6200     1.6841     2.1908 
   H  30    4.1271     3.5980     3.1606     0.6200     2.5112     1.9925 
   H  31    2.5786     3.3101     3.6295     2.4067     0.6200     3.7725 
   H  32    2.5712     2.8478     2.9921     1.6329     0.6200     2.9776 
   H  33    4.6705     3.8335     3.1879     1.1149     3.2735     1.6057 
   H  34    4.8460     3.7238     2.9160     1.6057     3.7553     1.1149 
   H  35    2.0981     3.5693     4.2428     3.8180     1.6387     4.9376 
   H  36    2.4124     3.5631     4.0707     3.2039     1.1174     4.4786 
   H  37    4.1141     2.5559     1.5679     2.3278     3.8345     0.7680 
   H  38    4.0937     2.3716     1.4158     3.0740     4.2474     1.6203 
   H  39    3.2208     1.4956     0.5572     2.7866     3.5490     1.7136 
   H  40    1.1766     0.5844     1.5305     3.0650     2.3401     3.0711 
   H  41    1.6200     0.9046     1.8055     3.8467     3.1959     3.5809 
   H  42    1.1766     1.6029     2.5900     4.2765     3.1527     4.2773 
   H  43    1.4963     1.8532     2.8140     4.6090     3.5000     4.5467 
   H  44    2.4032     4.1535     5.0176     5.1322     2.9756     6.0579 
   H  45    2.4336     3.5132     4.4994     5.9982     4.4232     6.1713 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6549     0.0000 
   C  15    4.1648     1.0416     0.0000 
   C  16    2.1425     4.4289     4.4288     0.0000 
   C  17    4.1642     2.0417     2.7114     3.0349     0.0000 
   C  18    5.1179     1.8500     2.7996     4.0634     1.0312     0.0000 
   C  19    5.7373     1.0850     1.8377     5.4453     2.7603     2.1555 
   C  20    6.1240     2.1555     3.1971     5.1484     2.1148     1.0850 
   C  21    6.3944     1.8750     2.8242     5.7550     2.7879     1.8750 
   H  22    2.2698     2.4392     1.9017     2.8249     2.6482     3.3551 
   H  23    1.8414     2.8711     2.3237     2.6174     2.9191     3.6964 
   H  24    2.7315     2.3603     2.4427     2.0699     1.4509     2.3872 
   H  25    3.6387     3.2097     3.6572     1.9884     1.2898     2.2286 
   H  26    3.8923     2.4601     3.0207     2.5914     0.4944     1.4836 
   H  27    2.4828     4.1446     4.2421     0.4682     2.6251     3.6464 
   H  28    3.1597     3.7860     4.0730     1.2648     2.0179     2.9979 
   H  29    1.6057     3.4131     2.7209     2.9547     3.5985     4.3641 
   H  30    1.1150     4.2380     3.5442     3.0057     4.2642     5.0969 
   H  31    3.3981     2.0981     1.1173     4.1701     3.2937     3.6571 
   H  32    2.6163     2.4124     1.6387     3.4346     3.0680     3.6437 
   H  33    0.6201     4.9200     4.3151     2.7621     4.6431     5.5597 
   H  34    0.6200     5.2540     4.7835     2.2673     4.6443     5.6253 
   H  35    4.7729     1.1173     0.6200     5.0261     3.0775     2.9664 
   H  36    4.1871     1.6387     0.6200     4.7377     3.2970     3.4195 
   H  37    1.7543     4.8255     4.7081     0.6200     3.5863     4.6175 
   H  38    2.6143     4.9396     5.0045     0.6200     3.3858     4.3937 
   H  39    2.6214     4.0882     4.2227     0.6200     2.5157     3.5314 
   H  40    3.5442     2.1337     2.5714     2.5185     0.6200     1.6132 
   H  41    4.2043     2.6617     3.3023     2.7751     0.6200     1.4132 
   H  42    4.7841     2.1337     2.9765     3.5842     0.6199     0.5415 
   H  43    5.0899     2.4033     3.2886     3.7950     0.9408     0.6200 
   H  44    6.0414     1.4962     1.9464     5.9245     3.3485     2.7754 
   H  45    6.6124     2.7754     3.8171     5.4905     2.5010     1.4963 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.8750     0.0000 
   C  21    1.0850     1.0849     0.0000 
   H  22    3.5057     4.2035     4.2648     0.0000 
   H  23    3.9403     4.5847     4.6858     0.4356     0.0000 
   H  24    3.3931     3.4122     3.8170     1.4140     1.5646     0.0000 
   H  25    4.0302     3.2917     4.0633     2.8846     2.9792     1.4767 
   H  26    3.2385     2.5661     3.2796     2.6359     2.8420     1.2869 
   H  27    5.1295     4.7306     5.3786     2.7844     2.6458     1.8169 
   H  28    4.6879     4.0692     4.8058     2.9347     2.9130     1.6663 
   H  29    4.4529     5.2274     5.2649     1.0240     0.6793     2.2293 
   H  30    5.2819     6.0021     6.0820     1.8204     1.4180     2.8336 
   H  31    2.9537     4.2212     3.9342     1.3509     1.6590     2.4963 
   H  32    3.4116     4.3814     4.2863     0.6261     0.8655     1.9811 
   H  33    5.9884     6.5312     6.7192     2.4828     2.0490     3.1937 
   H  34    6.3381     6.6534     6.9684     2.8863     2.4599     3.2427 
   H  35    1.5080     3.1508     2.5774     2.5165     2.9339     3.0093 
   H  36    2.2820     3.7865     3.3276     2.0139     2.3882     2.8562 
   H  37    5.8721     5.7001     6.2542     2.9613     2.6747     2.4801 
   H  38    5.9260     5.4731     6.1574     3.4414     3.2373     2.6008 
   H  39    5.0586     4.6141     5.2814     2.8212     2.7049     1.7852 
   H  40    3.0263     2.6799     3.2375     2.1268     2.3553     0.8385 
   H  41    3.3506     2.4638     3.2734     2.9977     3.2025     1.6440 
   H  42    2.6171     1.5913     2.4150     3.2048     3.5020     2.0678 
   H  43    2.7754     1.4963     2.4336     3.5545     3.8467     2.3903 
   H  44    0.6200     2.4336     1.4963     3.7764     4.2107     3.8565 
   H  45    2.4336     0.6200     1.4962     4.7681     5.1365     3.8829 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5278     2.1653     0.0000 
   H  28    0.7846     1.5278     0.7971     0.0000 
   H  29    3.6041     3.5129     3.0749     3.4560     0.0000 
   H  30    4.0711     4.1121     3.2418     3.7756     0.8294     0.0000 
   H  31    3.9300     3.4659     4.1001     4.1454     1.8232     2.5979 
   H  32    3.4574     3.1294     3.4085     3.5518     1.0879     1.9061 
   H  33    4.2101     4.4079     3.1006     3.7640     1.6106     0.8637 
   H  34    3.9911     4.3335     2.6771     3.4236     2.2067     1.6106 
   H  35    4.1328     3.4433     4.8215     4.6052     3.2969     4.1108 
   H  36    4.1678     3.5759     4.6019     4.5179     2.6385     3.4250 
   H  37    2.5979     3.1630     1.0878     1.8848     2.8727     2.7530 
   H  38    2.2036     2.9109     0.7967     1.4196     3.5602     3.5581 
   H  39    1.3883     2.0481     0.1546     0.6451     3.1585     3.3553 
   H  40    1.0966     0.5206     2.1454     1.6650     3.0318     3.6676 
   H  41    0.8309     0.3620     2.3275     1.6143     3.8722     4.4611 
   H  42    1.7009     0.9933     3.1540     2.4780     4.1802     4.8666 
   H  43    1.8497     1.2332     3.3510     2.6343     4.5255     5.2033 
   H  44    4.6025     3.8176     5.6331     5.2346     4.6598     5.4863 
   H  45    3.5588     2.9028     5.0532     4.3434     5.7899     6.5498 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7982     0.0000 
   H  33    3.4277     2.6951     0.0000 
   H  34    4.0124     3.2340     0.8295     0.0000 
   H  35    1.5715     2.2090     4.9016     5.3924     0.0000 
   H  36    0.8296     1.5715     4.2478     4.8053     0.7982     0.0000 
   H  37    4.3078     3.5326     2.3548     1.7483     5.3204     4.9499 
   H  38    4.7838     4.0533     3.2231     2.6212     5.5931     5.3351 
   H  39    4.1219     3.4470     3.2376     2.8273     4.7944     4.6000 
   H  40    2.9537     2.6097     4.0253     4.0277     3.0364     3.1031 
   H  41    3.8021     3.4862     4.7333     4.6246     3.6903     3.8738 
   H  42    3.7068     3.5753     5.2612     5.2615     3.2390     3.5888 
   H  43    4.0485     3.9269     5.5792     5.5528     3.5181     3.9048 
   H  44    3.0108     3.5834     6.2391     6.6532     1.4482     2.2429 
   H  45    4.8364     4.9745     7.0449     7.1215     3.7621     4.4060 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2400     0.8768     0.0000 
   H  40    3.0373     2.9329     2.0566     0.0000 
   H  41    3.3685     3.0308     2.1966     0.8768     0.0000 
   H  42    4.1553     3.8851     3.0325     1.2399     0.8768     0.0000 
   H  43    4.3815     4.0530     3.2212     1.5541     1.0248     0.3518 
   H  44    6.3188     6.4292     5.5715     3.5697     3.9482     3.2329 
   H  45    6.0657     5.7621     4.9263     3.1030     2.7324     1.9107 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    3.3954     0.0000 
   H  45    1.7091     2.9537     0.0000 



ATOMIC CHARGES
   O   1   -0.2968201585
   O   2   -0.2879176307
   C   3   -0.0331235963
   C   4   -0.0254318348
   C   5   -0.0253201334
   C   6    0.0292769549
   C   7    0.0107537417
   C   8   -0.0479880773
   C   9   -0.0403533177
   C  10   -0.0423645870
   C  11   -0.0459125058
   C  12    0.1394711290
   C  13    0.0066670372
   C  14   -0.0560096441
   C  15   -0.0302421024
   C  16   -0.0525647186
   C  17   -0.0520678779
   C  18   -0.0702286876
   C  19   -0.0148860235
   C  20   -0.0180415550
   C  21    0.1786978856
   H  22    0.0306834758
   H  23    0.0312944667
   H  24    0.0314871808
   H  25    0.0268656746
   H  26    0.0268656746
   H  27    0.0274727728
   H  28    0.0274727728
   H  29    0.0272290470
   H  30    0.0272290470
   H  31    0.0271138955
   H  32    0.0271138955
   H  33    0.0341805683
   H  34    0.0341805683
   H  35    0.0310451900
   H  36    0.0310451900
   H  37    0.0239176148
   H  38    0.0239176148
   H  39    0.0239176148
   H  40    0.0241191314
   H  41    0.0241191314
   H  42    0.0241191314
   H  43    0.0581891942
   H  44    0.0655494256
   H  45    0.0652774240


BOND ANGLES
   4    3    5   C3   C3   C3    120.001
   4    3   11   C3   C3   C3    119.121
   4    3   22   C3   C3   HC     59.563
   5    3   11   C3   C3   C3    120.878
   5    3   22   C3   C3   HC    179.565
  11    3   22   C3   C3   HC     59.557
   3    4    6   C3   C3   C3    120.001
   3    4   10   C3   C3   C3    132.144
   3    4   23   C3   C3   HC     66.072
   6    4   10   C3   C3   C3    107.855
   6    4   23   C3   C3   HC    173.927
  10    4   23   C3   C3   HC     66.072
   3    5    7   C3   C3   C3    120.883
   3    5    8   C3   C3   C3    119.998
   3    5   24   C3   C3   HC     59.995
   7    5    8   C3   C3   C3    119.119
   7    5   24   C3   C3   HC    179.122
   8    5   24   C3   C3   HC     60.003
   4    6    9   C3   C3   C3    120.001
   4    6   12   C3   C3   C2    107.850
   4    6   16   C3   C3   C3    179.974
   9    6   12   C3   C3   C2    132.149
   9    6   16   C3   C3   C3     59.999
  12    6   16   C2   C3   C3     72.150
   5    7   14   C3   C3   C2    119.559
   5    7   17   C3   C3   C3     60.440
   5    7   18   C3   C3   C2    119.554
  14    7   17   C2   C3   C3    179.974
  14    7   18   C2   C3   C2    120.887
  17    7   18   C3   C3   C2     59.114
   5    8    9   C3   C3   C3    119.998
   5    8   25   C3   C3   HC    160.004
   5    8   26   C3   C3   HC     79.997
   9    8   25   C3   C3   HC     79.998
   9    8   26   C3   C3   HC    160.005
  25    8   26   HC   C3   HC     80.007
   6    9    8   C3   C3   C3    120.001
   6    9   27   C3   C3   HC     80.000
   6    9   28   C3   C3   HC    160.009
   8    9   27   C3   C3   HC    159.999
   8    9   28   C3   C3   HC     79.990
  27    9   28   HC   C3   HC     80.009
   4   10   13   C3   C3   C3    108.092
   4   10   29   C3   C3   HC     83.974
   4   10   30   C3   C3   HC    167.941
  13   10   29   C3   C3   HC    167.934
  13   10   30   C3   C3   HC     83.967
  29   10   30   HC   C3   HC     83.967
   3   11   15   C3   C3   C3    119.565
   3   11   31   C3   C3   HC    160.285
   3   11   32   C3   C3   HC     80.154
  15   11   31   C3   C3   HC     80.150
  15   11   32   C3   C3   HC    160.281
  31   11   32   HC   C3   HC     80.131
   1   12    6   O2   C2   C3    125.951
   1   12   13   O2   C2   C3    125.947
   6   12   13   C3   C2   C3    108.101
  10   13   12   C3   C3   C2    108.101
  10   13   33   C3   C3   HC     83.961
  10   13   34   C3   C3   HC    167.927
  12   13   33   C2   C3   HC    167.938
  12   13   34   C2   C3   HC     83.971
  33   13   34   HC   C3   HC     83.966
   7   14   15   C3   C2   C3    119.559
   7   14   19   C3   C2   C2    120.881
  15   14   19   C3   C2   C2    119.560
  11   15   14   C3   C3   C2    119.556
  11   15   35   C3   C3   HC    160.295
  11   15   36   C3   C3   HC     80.155
  14   15   35   C2   C3   HC     80.148
  14   15   36   C2   C3   HC    160.288
  35   15   36   HC   C3   HC     80.140
   6   16   37   C3   C3   HC     90.000
   6   16   38   C3   C3   HC    179.974
   6   16   39   C3   C3   HC     90.000
  37   16   38   HC   C3   HC     90.000
  37   16   39   HC   C3   HC    179.974
  38   16   39   HC   C3   HC     90.000
   7   17   40   C3   C3   HC     89.998
   7   17   41   C3   C3   HC    179.974
   7   17   42   C3   C3   HC     90.002
  40   17   41   HC   C3   HC     90.000
  40   17   42   HC   C3   HC    179.974
  41   17   42   HC   C3   HC     90.000
   7   18   20   C3   C2   C2    119.554
   7   18   43   C3   C2   HC    120.227
  20   18   43   C2   C2   HC    120.218
  14   19   21   C2   C2   C2    119.558
  14   19   44   C2   C2   HC    120.219
  21   19   44   C2   C2   HC    120.223
  18   20   21   C2   C2   C2    119.557
  18   20   45   C2   C2   HC    120.217
  21   20   45   C2   C2   HC    120.226
   2   21   19   O2   C2   C2    120.219
   2   21   20   O2   C2   C2    120.218
  19   21   20   C2   C2   C2    119.563


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


CHIRAL ATOMS
  45   20   21   19    179.974
  45   20   21   19    179.974
  45   20   21   19    179.974
  45   20   21   19    179.974
  45   20   21   19    179.974