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Etoposide Phosphonate, Etopophos
Etoposide Phosphonate, Etopophos ID: B184437
CAS:117091-64-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@@H]12[C@@H](c3c([C@H]([C@H]1C(=O)OC2)c1cc(c(c(c1)OC)OP(=O)(O)O)OC)cc1c(c3)OCO1)OC1C(C(C2C(O1)COC(O2)C)O)O	
FORMULA: C29H33O16P
MASS: 668.5365
EXACT MASS: 668.1506216
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    1.2917     0.7432     0.0000 
   C   4    1.5008     1.2993     0.7500     0.0000 
   C   5    0.7500     1.2972     1.4900     1.2958     0.0000 
   C   6    1.3014     1.5000     1.2931     0.7468     0.7504     0.0000 
   C   7    1.9732     1.2879     1.4917     2.2417     2.5851     2.6932 
   C   8    3.4113     2.6785     2.5794     3.2482     3.9413     3.8725 
   C   9    2.2363     1.4859     1.2900     1.9726     2.6874     2.5830 
   C  10    3.4133     3.7250     3.4101     2.6790     2.6800     2.2250 
   C  11    2.9759     2.2255     1.9677     2.5789     3.4109     3.2460 
   O  12    2.5836     1.9699     2.2375     2.9875     3.2531     3.4224 
   P  13    4.8815     5.2125     4.8793     4.1382     4.1389     3.7125 
   O  14    1.2921     0.7417     1.2879     1.9766     1.9753     2.2417 
   C  15    1.9741     2.2375     1.9686     1.2864     1.2885     0.7375 
   C  16    3.2409     2.5702     2.6811     3.4127     3.8673     3.9411 
   C  17    1.2104     1.9180     2.2231     2.0141     0.7432     1.3612 
   O  18    4.1407     3.4019     3.2426     3.8683     4.6475     4.5292 
   C  19    2.2383     1.9736     1.2935     0.7375     1.9685     1.2833 
   C  20    1.9719     1.2875     0.7426     1.2859     2.2326     1.9677 
   C  21    3.2433     3.4109     2.9750     2.2250     2.5707     1.9568 
   C  22    2.9750     3.4101     3.2384     2.5707     2.2250     1.9581 
   O  23    1.2122     1.9532     2.4716     2.4773     1.2111     1.9507 
   O  24    4.1477     4.4708     4.1451     3.4076     3.4084     2.9708 
   C  25    0.7472     1.3707     2.0168     2.2362     1.2101     1.9210 
   C  26    2.5792     1.9653     1.2875     1.4829     2.6820     2.2296 
   C  27    2.6860     2.2333     1.4900     1.2792     2.5750     1.9612 
   C  28    2.2333     2.6851     2.5737     1.9641     1.4833     1.2807 
   C  29    2.5799     2.6861     2.2333     1.4833     1.9641     1.2786 
   O  30    4.5168     3.8524     3.9293     4.6428     5.1495     5.2057 
   C  31    4.6414     3.9265     3.8616     4.5241     5.2061     5.1547 
   O  32    3.4290     2.9629     2.2212     2.0002     3.2910     2.6376 
   O  33    3.2955     2.6415     2.0089     2.2156     3.4262     2.9611 
   C  34    3.8565     3.2291     3.4012     4.1392     4.5201     4.6440 
   O  35    5.3600     5.6128     5.2000     4.4500     4.6348     4.1259 
   C  36    3.7480     3.1692     2.4662     2.4580     3.7438     3.1651 
   O  37    1.9357     2.6067     2.7976     2.4253     1.3317     1.6870 
   O  38    2.6820     1.9612     1.4864     1.9687     2.9764     2.6842 
   O  39    5.2125     5.6233     5.3662     4.6434     4.4625     4.1369 
   O  40    5.6142     5.9500     5.6104     4.8669     4.8697     4.4500 
   O  41    3.4156     2.6820     2.2368     2.6872     3.7268     3.4164 
   O  42    3.4060     3.9373     3.8621     3.2391     2.6739     2.5691 
   O  43    3.8699     3.9412     3.4117     2.6770     3.2400     2.5686 
   C  44    5.3571     4.6328     4.5189     5.1505     5.9005     5.8082 
   C  45    4.1369     4.6445     4.5199     3.8591     3.3986     3.2319 
   C  46    3.9374     3.8658     3.2416     2.5665     3.4031     2.6699 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4843     0.0000 
   C   9    0.7468     1.2894     0.0000 
   C  10    4.8835     5.9084     4.6474     0.0000 
   C  11    1.2833     0.7458     0.7396     5.2088     0.0000 
   O  12    0.7458     1.2833     1.2935     5.6237     1.4843     0.0000 
   P  13    6.3612     7.3311     6.0909     1.4875     6.6142     7.1037 
   O  14    0.7432     2.2275     1.2875     4.4667     1.9612     1.2915 
   C  15    3.4142     4.5276     3.2438     1.4875     3.8652     4.1493 
   C  16    1.2822     0.7426     1.4875     6.0892     1.2864     0.7354 
   C  17    3.1801     4.5963     3.3740     2.7231     4.1076     3.7904 
   O  18    2.2239     0.7396     1.9655     6.4882     1.2894     1.9571 
   C  19    2.6911     3.4183     2.2375     2.5722     2.6892     3.4198 
   C  20    1.2972     1.9764     0.7500     3.9320     1.2931     1.9791 
   C  21    4.4667     5.3681     4.1424     0.7396     4.6474     5.2125 
   C  22    4.6463     5.8083     4.5219     0.7432     5.1495     5.3672 
   O  23    3.0786     4.5546     3.4326     3.4722     4.1703     3.5820 
   O  24    5.6237     6.6182     5.3681     0.7458     5.9084     6.3653 
   C  25    2.3709     3.8546     2.7960     3.8273     3.5231     2.8402 
   C  26    1.9705     2.2375     1.2879     3.8637     1.4917     2.5815 
   C  27    2.5851     2.9875     1.9739     3.2351     2.2417     3.2531 
   C  28    3.9385     5.1531     3.8637     1.2879     4.5213     4.6502 
   C  29    3.7250     4.6513     3.4117     1.2859     3.9399     4.4708 
   O  30    2.5644     1.4792     2.6751     7.3209     2.2250     1.9529 
   C  31    2.6726     1.2822     2.5716     7.1718     1.9646     2.2197 
   O  32    3.1730     3.2906     2.4895     3.5461     2.5675     3.7820 
   O  33    2.3616     2.1309     1.6156     4.4435     1.4497     2.8313 
   C  34    1.9554     1.2813     2.2250     6.8113     1.9609     1.2729 
   O  35    6.6917     7.5460     6.3488     1.9595     6.8121     7.4375 
   C  36    3.0702     2.8561     2.3314     4.2786     2.1947     3.5730 
   O  37    3.8873     5.2706     4.0189     2.2927     4.7401     4.5190 
   O  38    1.4822     1.4875     0.7354     4.5276     0.7417     1.9646 
   O  39    6.8244     7.8770     6.6142     1.9686     7.1757     7.5583 
   O  40    7.0947     8.0432     6.8121     2.2250     7.3209     7.8378 
   O  41    1.9678     1.2885     1.2875     5.1609     0.7463     2.2305 
   O  42    5.2080     6.4415     5.1521     1.2917     5.8070     5.9072 
   O  43    4.8846     5.6237     4.4667     1.2833     4.8835     5.6247 
   C  44    3.3960     1.9592     3.2343     7.7633     2.5716     2.9593 
   C  45    5.9033     7.0941     5.8064     1.4874     6.4380     6.6127 
   C  46    4.6486     5.2125     4.1417     1.9612     4.4667     5.3692 

              P  13      O  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   P  13    0.0000 
   O  14    5.9542     0.0000 
   C  15    2.9750     2.9792     0.0000 
   C  16    7.5501     1.9619     4.6451     0.0000 
   C  17    4.0812     2.5000     1.6123     4.4512     0.0000 
   O  18    7.8770     2.9671     5.1547     1.2833     5.3167     0.0000 
   C  19    3.9320     2.5815     1.4822     3.7250     2.6409     3.9450 
   C  20    5.3601     1.4900     2.5722     2.2375     2.9648     2.5825 
   C  21    1.9686     4.1417     1.2822     5.6155     2.8137     5.9084 
   C  22    1.9699     4.1411     1.2843     5.8993     2.1114     6.4390 
   O  23    4.8057     2.3431     2.3331     4.2903     0.7534     5.2921 
   O  24    0.7417     5.2125     2.2333     6.8202     3.3905     7.1796 
   C  25    5.2437     1.6284     2.4951     3.5552     1.2126     4.5941 
   C  26    5.2064     2.2291     2.6785     2.6841     3.4247     2.6882 
   C  27    4.5181     2.6845     2.2233     3.4166     3.2878     3.4216 
   C  28    2.6821     3.4101     0.7411     5.2034     1.4352     5.8070 
   C  29    2.6811     3.4109     0.7375     4.8793     2.3492     5.2126 
   O  30    8.7654     3.2301     5.8979     1.2822     5.7272     1.2792 
   C  31    8.5779     3.3991     5.8065     1.4843     5.8414     0.7375 
   O  32    4.6747     3.3662     2.7788     3.8283     3.9875     3.5883 
   O  33    5.7101     2.7828     3.3630     2.7360     4.1690     2.3845 
   C  34    8.2773     2.5644     5.3571     0.7375     5.0629     1.4797 
   O  35    0.7406     6.3501     3.3994     7.8295     4.6632     8.0432 
   C  36    5.4194     3.4215     3.4159     3.4808     4.4713     3.0319 
   O  37    3.5200     3.2275     1.5962     5.1656     0.7457     5.9791 
   O  38    5.9084     1.9596     3.2426     1.9634     3.7074     1.9686 
   O  39    0.7396     6.3608     3.4101     8.0473     4.2854     8.4524 
   O  40    0.7375     6.6917     3.7125     8.2767     4.7856     8.5754 
   O  41    6.4931     2.5750     3.9413     1.9665     4.4574     1.4876 
   O  42    1.9732     4.6445     1.9669     6.4800     2.3591     7.0939 
   O  43    1.9646     4.6486     1.9646     5.9542     3.5409     6.0973 
   C  44    9.1394     4.1283     6.4369     2.2239     6.5506     1.2822 
   C  45    1.4936     5.3611     2.5728     7.1671     3.1006     7.7274 
   C  46    2.6785     4.5237     2.2233     5.6169     3.8345     5.6233 

              C  19      C  20      C  21      C  22      O  23      O  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4875     0.0000 
   C  21    1.9634     3.4035     0.0000 
   C  22    2.6728     3.8565     1.2792     0.0000 
   O  23    3.1744     3.1773     3.5607     2.8405     0.0000 
   O  24    3.2400     4.6434     1.2894     1.2915     4.1277     0.0000 
   C  25    2.9722     2.6538     3.7758     3.2811     0.7493     4.5318 
   C  26    1.2915     0.7391     3.2416     3.9292     3.7488     4.5256 
   C  27    0.7411     1.2879     2.5707     3.3968     3.7472     3.8601 
   C  28    2.2233     3.2351     1.4787     0.7417     2.1849     1.9699 
   C  29    1.2864     2.6790     0.7417     1.4787     3.0634     1.9686 
   O  30    4.8782     3.4086     6.8121     7.1626     5.5339     8.0432 
   C  31    4.6491     3.2443     6.6102     7.0884     5.7419     7.8730 
   O  32    1.3579     1.9033     2.8255     3.8374     4.4768     4.0833 
   O  33    1.9092     1.3570     3.7749     4.5818     4.4796     5.0636 
   C  34    4.4625     2.9750     6.3484     6.5999     4.8302     7.5453 
   O  35    4.1287     5.6031     2.2250     2.5707     5.4040     1.2792 
   C  36    1.9407     1.9392     3.5639     4.5358     4.8792     4.8270 
   O  37    2.9278     3.5349     2.5665     1.5909     1.3303     2.8775 
   O  38    1.9764     0.7439     3.9399     4.5213     3.8936     5.2126 
   O  39    4.5201     5.9006     2.5753     2.2375     4.9681     1.2859 
   O  40    4.6331     6.0770     2.6751     2.6800     5.4990     1.4792 
   O  41    2.5887     1.4942     4.5330     5.2087     4.6277     5.8194 
   O  42    3.4031     4.5181     1.9645     0.7483     3.0065     1.4936 
   O  43    2.2292     3.7167     0.7468     1.9612     4.2818     1.4843 
   C  44    5.2096     3.8647     7.1718     7.7212     6.4713     8.4486 
   C  45    3.9284     5.1450     2.2270     1.2885     3.7395     1.2917 
   C  46    1.9621     3.4028     1.2875     2.5667     4.5413     2.2275 

              C  25      C  26      C  27      C  28      C  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    3.2994     0.0000 
   C  27    3.4331     0.7500     0.0000 
   C  28    2.5630     3.4023     2.9645     0.0000 
   C  29    3.1718     2.5778     1.9641     1.2792     0.0000 
   O  30    4.7901     3.7167     4.4667     6.4751     6.0851     0.0000 
   C  31    5.0171     3.4093     4.1486     6.4353     5.9045     0.7426 
   O  32    4.1761     1.2051     0.7432     3.5084     2.3594     4.7467 
   O  33    4.0000     0.7445     1.2085     4.0975     3.1697     3.5612 
   C  34    4.0829     3.4051     4.1437     5.8939     5.6109     0.7432 
   O  35    5.7863     5.3550     4.6302     3.2340     2.9667     9.0062 
   C  36    4.4820     1.2096     1.2096     4.1554     3.0651     4.2536 
   O  37    1.9334     3.9004     3.6376     1.0879     2.2890     6.4456 
   O  38    3.3292     0.7500     1.5000     3.9327     3.2476     2.9667 
   O  39    5.4862     5.8083     5.1459     2.9792     3.2406     9.2862 
   O  40    5.9608     5.8953     5.1918     3.4043     3.4004     9.4848 
   O  41    4.0390     1.2972     1.9831     4.6474     3.8750     2.6740 
   O  42    3.5716     4.6413     4.1334     1.2885     2.2270     7.7554 
   O  43    4.4501     3.4109     2.6780     2.2255     1.2900     7.0947 
   C  44    5.7503     3.9358     4.6519     7.0872     6.4843     1.2833 
   C  45    4.3132     5.2014     4.6353     1.9648     2.6758     8.4364 
   C  46    4.5908     2.9750     2.2250     2.6717     1.4859     6.6917 

              C  31      O  32      O  33      C  34      O  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   O  32    4.3257     0.0000 
   O  33    3.1217     1.2042     0.0000 
   C  34    1.2875     4.5266     3.3977     0.0000 
   O  35    8.7613     4.6691     5.7816     8.5645     0.0000 
   C  36    3.7607     0.7450     0.7484     4.1315     5.4020     0.0000 
   O  37    6.5305     4.2819     4.6390     5.7919     4.1554     4.8460 
   O  38    2.6770     1.8664     0.8825     2.6720     6.0851     1.6118 
   O  39    9.1394     5.3530     6.3490     8.7645     1.2834     6.0979 
   O  40    9.2821     5.2963     6.3702     9.0056     0.7396     6.0369 
   O  41    2.2250     2.1009     0.8980     2.5698     6.6114     1.5825 
   O  42    7.7237     4.5854     5.3091     7.1616     2.6818     5.2815 
   O  43    6.8202     2.7319     3.8253     6.6917     1.9568     3.4729 
   C  44    0.7396     4.7335     3.5408     1.9628     9.2821     4.1018 
   C  45    8.3749     5.0093     5.8343     7.8587     2.2342     5.7316 
   C  46    6.3566     2.1217     3.2816     6.3505     2.5665     2.8430 

              O  37      O  38      O  39      O  40      O  41      O  42
              ------------------------------------------------------------------
   O  37    0.0000 
   O  38    4.2767     0.0000 
   O  39    3.6428     6.4882     0.0000 
   O  40    4.1946     6.6078     0.7406     0.0000 
   O  41    5.0248     0.7504     7.1033     7.1733     0.0000 
   O  42    1.6763     5.2054     1.9780     2.5806     5.9082     0.0000 
   O  43    3.3133     4.1493     2.6755     2.5644     4.6565     2.5750 
   C  44    7.2295     3.2367     9.7249     9.8311     2.6741     8.3746 
   C  45    2.4099     5.8070     1.3014     1.9755     6.4876     0.7417 
   C  46    3.7382     3.7250     3.4019     3.2301     4.1505     3.2380 

              O  43      C  44      C  45      C  46
              --------------------------------------------
   O  43    0.0000 
   C  44    7.3289     0.0000 
   C  45    2.6785     9.0096     0.0000 
   C  46    0.7432     6.8195     3.4036     0.0000 



ATOMIC CHARGES
   C   1    0.0864818698
   C   2    0.1439389886
   C   3    0.0043268648
   C   4   -0.0163694427
   C   5    0.1133603687
   C   6    0.0553704319
   C   7    0.2696847738
   C   8    0.1802149491
   C   9    0.2404504980
   C  10    0.2162171122
   C  11    0.2166613840
   O  12   -0.3258473980
   P  13    0.5888487686
   O  14   -0.3264173602
   C  15   -0.0116647770
   C  16    0.1770317201
   C  17    0.3172921753
   O  18   -0.3276773944
   C  19    0.0360105510
   C  20    0.0379452819
   C  21    0.1756583713
   C  22    0.1756583713
   O  23   -0.4483729643
   O  24   -0.3935098361
   C  25    0.2116660983
   C  26    0.1761643843
   C  27    0.1761001893
   C  28    0.0363291779
   C  29    0.0363291779
   O  30   -0.3277969293
   C  31    0.2353996882
   O  32   -0.4346411082
   O  33   -0.4346402219
   C  34    0.1768369713
   O  35   -0.2114405133
   C  36    0.4294030464
   O  37   -0.2500936557
   O  38   -0.2148648865
   O  39   -0.1038924135
   O  40   -0.1038924135
   O  41   -0.2175113909
   O  42   -0.4682604761
   O  43   -0.4682604761
   C  44    0.0665270410
   C  45    0.2526227014
   C  46    0.2526227014


BOND ANGLES
   2    1    5   C3   C3   C3    119.661
   2    1   25   C3   C3   C3    132.493
   5    1   25   C3   C3   C3    107.846
   1    2    3   C3   C3  Car    119.717
   1    2   14   C3   C3   O3    119.982
   3    2   14  Car   C3   O3    120.301
   2    3   20   C3  Car  Car    120.110
   2    3    4   C3  Car  Car    120.935
   4    3   20  Car  Car  Car    118.955
   6    4   19   C3  Car  Car    119.673
   3    4    6  Car  Car   C3    119.509
   3    4   19  Car  Car  Car    120.818
   1    5    6   C3   C3   C3    120.302
   1    5   17   C3   C3   C2    108.316
   6    5   17   C3   C3   C2    131.381
   4    6    5  Car   C3   C3    119.876
   4    6   15  Car   C3  Car    120.143
   5    6   15   C3   C3  Car    119.982
   9    7   14   C3   C3   O3    119.556
  12    7   14   O3   C3   O3    120.301
   9    7   12   C3   C3   O3    120.143
  16    8   18   C3   C3   O3    119.946
  11    8   16   C3   C3   C3    119.589
  11    8   18   C3   C3   O3    120.466
   7    9   11   C3   C3   C3    119.392
   7    9   38   C3   C3   O3    179.766
  11    9   38   C3   C3   O3     60.374
  21   10   24  Car  Car   O3    120.466
  21   10   22  Car  Car  Car    119.233
  22   10   24  Car  Car   O3    120.301
   9   11   41   C3   C3   O3    120.105
   8   11    9   C3   C3   C3    120.466
   8   11   41   C3   C3   O3    119.430
   7   12   16   C3   O3   C3    119.908
  24   13   35   O3  Pac   O2    119.306
  24   13   39   O3  Pac   O3    120.466
  24   13   40   O3  Pac   O3    179.355
  35   13   39   O2  Pac   O3    120.228
  35   13   40   O2  Pac   O3     60.049
  39   13   40   O3  Pac   O3     60.179
   2   14    7   C3   O3   C3    120.301
   6   15   28   C3  Car  Car    120.021
   6   15   29   C3  Car  Car    120.184
  28   15   29  Car  Car  Car    119.795
   8   16   12   C3   C3   O3    120.503
   8   16   34   C3   C3   C3    119.915
  12   16   34   O3   C3   C3    119.582
   5   17   37   C3   C2   O2    126.868
   5   17   23   C3   C2   O3    108.041
  23   17   37   O3   C2   O2    125.091
   8   18   31   C3   O3   C3    120.466
   4   19   27  Car  Car  Car    119.795
   3   20   26  Car  Car  Car    120.665
  10   21   29  Car  Car  Car    120.466
  10   21   43  Car  Car   O3    119.392
  29   21   43  Car  Car   O3    120.143
  28   22   42  Car  Car   O3    119.703
  10   22   28  Car  Car  Car    120.301
  10   22   42  Car  Car   O3    119.996
  17   23   25   C2   O3   C3    107.597
  10   24   13  Car   O3  Pac    179.974
   1   25   23   C3   C3   O3    108.199
  20   26   33  Car  Car   O3    132.323
  20   26   27  Car  Car  Car    119.746
  27   26   33  Car  Car   O3    107.931
  19   27   32  Car  Car   O3    132.356
  19   27   26  Car  Car  Car    120.021
  26   27   32  Car  Car   O3    107.623
  15   28   22  Car  Car  Car    120.021
  15   29   21  Car  Car  Car    120.184
  31   30   34   C3   O3   C3    120.110
  30   31   44   O3   C3   C3    119.946
  18   31   30   O3   C3   O3    119.589
  18   31   44   O3   C3   C3    120.466
  27   32   36  Car   O3   C3    108.736
  26   33   36  Car   O3   C3    108.237
  16   34   30   C3   C3   O3    119.975
  32   36   33   O3   C3   O3    107.472
  22   42   45  Car   O3   C3    119.703
  21   43   46  Car   O3   C3    119.556


TORSION ANGLES
   3    2    1    5      0.026
   3    2    1   25    179.974
  14    2    1    5    179.974
  14    2    1   25      0.026
  20    3    2    1    179.974
  20    3    2   14      0.026
   4    3    2    1      0.026
   4    3    2   14    179.974
  19    4    6    5    179.974
  19    4    6   15      0.026
   3    4    6    5      0.026
   3    4    6   15    179.974
   6    5    1    2      0.026
   6    5    1   25    179.974
  17    5    1    2    179.974
  17    5    1   25      0.026
   4    6    5    1      0.026
   4    6    5   17    179.974
  15    6    5    1    179.974
  15    6    5   17      0.026
   9    7   14    2      0.026
  12    7   14    2    179.974
  18    8   16   12    179.974
  18    8   16   34      0.026
  11    8   16   12      0.026
  11    8   16   34    179.974
  11    9    7   14    179.974
  11    9    7   12      0.026
  38    9    7   14    179.974
  38    9    7   12      0.026
  24   10   21   29    179.974
  24   10   21   43      0.026
  22   10   21   29      0.026
  22   10   21   43    179.974
  41   11    9    7    179.974
  41   11    9   38      0.026
   8   11    9    7      0.026
   8   11    9   38    179.974
  16   12    7   14    179.974
  16   12    7    9      0.026
  35   13   24   10    180.000
  39   13   24   10    180.000
  40   13   24   10    180.000
   1    2   14    7    179.974
   3    2   14    7      0.026
   4    6   15   28    179.974
   4    6   15   29      0.026
   5    6   15   28      0.026
   5    6   15   29    179.974
   8   16   12    7      0.026
  34   16   12    7    179.974
   1    5   17   37    179.974
   1    5   17   23      0.026
   6    5   17   37      0.026
   6    5   17   23    179.974
  31   18    8   16      0.026
  31   18    8   11    179.974
  27   19    4    6    179.974
  27   19    4    3      0.026
  26   20    3    2    179.974
  26   20    3    4      0.026
  10   21   29   15      0.026
  43   21   29   15    179.974
  42   22   28   15    179.974
  10   22   28   15      0.026
  17   23   25    1      0.026
  13   24   10   21    180.000
  13   24   10   22    180.000
   2    1   25   23    179.974
   5    1   25   23      0.026
  33   26   20    3    179.974
  27   26   20    3      0.026
  32   27   19    4    179.974
  26   27   19    4      0.026
  22   28   15    6    179.974
  22   28   15   29      0.026
  21   29   15    6    179.974
  21   29   15   28      0.026
  31   30   34   16      0.026
  44   31   30   34    179.974
  18   31   30   34      0.026
  36   32   27   19    179.974
  36   32   27   26      0.026
  36   33   26   20    179.974
  36   33   26   27      0.026
  30   34   16    8      0.026
  30   34   16   12    179.974
  32   36   33   26      0.026
  45   42   22   28    179.974
  45   42   22   10      0.026
  46   43   21   10    179.974
  46   43   21   29      0.026
   5   17   23   25      0.026
  37   17   23   25    179.974
   2    3    4    6      0.026
   2    3    4   19    179.974
  20    3    4    6    179.974
  20    3    4   19      0.026
  21   10   22   28      0.026
  21   10   22   42    179.974
  24   10   22   28    179.974
  24   10   22   42      0.026
  19   27   26   20      0.026
  19   27   26   33    179.974
  32   27   26   20    179.974
  32   27   26   33      0.026
   9   11    8   16      0.026
   9   11    8   18    179.974
  41   11    8   16    179.974
  41   11    8   18      0.026
  33   36   32   27      0.026
  30   31   18    8      0.026
  44   31   18    8    179.974


CHIRAL ATOMS
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974
  44   31   18    8    179.974