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Aclatonium Napadisilate
Aclatonium Napadisilate ID: B187177
CAS:55077-30-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1cc(c2c(c1)c(ccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].C[N+](CCOC(=O)C(OC(=O)C)C)(C)C.C[N+](CCOC(=O)C(OC(=O)C)C)(C)C	
FORMULA: C30H46N2O14S2
MASS: 722.8212
EXACT MASS: 722.2390462
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   C   3    1.2872     0.7433     0.0000 
   C   4    0.7408     1.2868     1.4863     0.0000 
   C   5    1.2814     1.4845     1.2882     0.7383     0.0000 
   C   6    1.4804     1.2833     0.7413     1.2827     0.7435     0.0000 
   C   7    2.2232     1.9621     1.2838     1.9606     1.2864     0.7428 
   C   8    2.6742     2.5720     1.9649     2.2249     1.4866     1.2887 
   C   9    2.5661     2.6758     2.2285     1.9585     1.2847     1.4872 
   C  10    1.9575     2.2247     1.9641     1.2799     0.7402     1.2859 
   S  11    2.2224     2.6758     2.5728     1.4816     1.2846     1.9644 
   S  12    1.9657     1.2868     0.7417     2.2280     1.9664     1.2861 
   O  13    2.2294     1.4854     1.2853     2.6779     2.5735     1.9640 
   O  14    2.5705     1.9624     1.2832     2.6759     2.2297     1.4862 
   O  15    2.6774     1.9633     1.4848     2.9711     2.6817     1.9682 
   O  16    2.9616     3.3987     3.2354     2.2209     1.9612     2.5712 
   O  17    1.9603     2.5719     2.6798     1.2851     1.4854     2.2289 
   O  18    2.6735     3.2377     3.2414     1.9639     1.9675     2.6820 
   C  19    7.9763     7.9527     8.6103     8.6499     9.2546     9.2358 
   N  20    7.3150     7.3271     8.0017     7.9757     8.5959     8.6076 
   C  21    6.7015     6.6737     7.3336     7.3804     7.9787     7.9567 
   C  22    6.0367     6.0517     6.7317     6.7011     7.3174     7.3310 
   O  23    5.4249     5.3907     6.0540     6.1110     6.7000     6.6736 
   C  24    4.7546     4.7739     5.4617     5.4243     6.0349     6.0512 
   C  25    4.1523     4.1079     4.7763     4.8488     5.4234     5.3906 
   O  26    3.4736     3.5003     4.1999     4.1518     4.7529     4.7735 
   C  27    2.8892     2.8255     3.5027     3.6015     4.1509     4.1077 
   C  28    7.3281     7.4150     8.1162     7.9531     8.6067     8.6822 
   C  29    8.0321     8.0607     8.7400     8.6832     9.3135     9.3396 
   O  30    4.7789     4.9117     5.6322     5.3953     6.0545     6.1610 
   C  31    4.3296     4.1556     4.7601     5.0570     5.5617     5.4285 
   O  32    3.1342     2.8895     3.4759     3.8732     4.3259     4.1530 
   C  33    2.1929     2.2353     2.9541     2.8865     3.4695     3.4971 
   C  34    7.9763     7.9527     8.6103     8.6499     9.2546     9.2358 
   N  35    7.3150     7.3271     8.0017     7.9757     8.5959     8.6076 
   C  36    6.7015     6.6737     7.3336     7.3804     7.9787     7.9567 
   C  37    6.0367     6.0517     6.7317     6.7011     7.3174     7.3310 
   O  38    5.4249     5.3907     6.0540     6.1110     6.7000     6.6736 
   C  39    4.7546     4.7739     5.4617     5.4243     6.0349     6.0512 
   C  40    4.1523     4.1079     4.7763     4.8488     5.4234     5.3906 
   O  41    3.4736     3.5003     4.1999     4.1518     4.7529     4.7735 
   C  42    2.8892     2.8255     3.5027     3.6015     4.1509     4.1077 
   C  43    7.3281     7.4150     8.1162     7.9531     8.6067     8.6822 
   C  44    8.0321     8.0607     8.7400     8.6832     9.3135     9.3396 
   O  45    4.7789     4.9117     5.6322     5.3953     6.0545     6.1610 
   C  46    4.3296     4.1556     4.7601     5.0570     5.5617     5.4285 
   O  47    3.1342     2.8895     3.4759     3.8732     4.3259     4.1530 
   C  48    2.1929     2.2353     2.9541     2.8865     3.4695     3.4971 

              C   7      C   8      C   9      C  10      S  11      S  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7444     0.0000 
   C   9    1.2895     0.7467     0.0000 
   C  10    1.4853     1.2882     0.7414     0.0000 
   S  11    2.2270     1.9646     1.2815     0.7417     0.0000 
   S  12    1.4840     2.2285     2.6794     2.5720     3.2368     0.0000 
   O  13    2.2269     2.9713     3.4047     3.2359     3.8581     0.7428 
   O  14    1.2880     1.9680     2.5775     2.6787     3.4038     0.7392 
   O  15    1.9699     2.6845     3.2448     3.2405     3.9326     0.7431 
   O  16    2.6771     2.2285     1.4818     1.2853     0.7392     3.8573 
   O  17    2.6787     2.5750     1.9628     1.2868     0.7449     3.4047 
   O  18    2.9758     2.6843     1.9672     1.4905     0.7488     3.9339 
   C  19    9.8919    10.5243    10.5372     9.9231    10.0240     8.6871 
   N  20    9.2783     9.8943     9.8803     9.2526     9.3314     8.1181 
   C  21    8.6145     9.2452     9.2606     8.6512     8.7668     7.4233 
   C  22    8.0057     8.6170     8.6017     7.9769     8.0681     6.8693 
   O  23    7.3337     7.9621     7.9807     7.3777     7.5130     6.1620 
   C  24    6.7313     7.3361     7.3189     6.6981     6.8065     5.6300 
   C  25    6.0540     6.6789     6.7020     6.1084     6.2711     4.9119 
   O  26    5.4612     6.0563     6.0366     5.4215     5.5549     4.4160 
   C  27    4.7761     5.3958     5.4255     4.8464     5.0500     3.6848 
   C  28    9.3768     9.9589     9.8892     9.2328     9.2524     8.2976 
   C  29   10.0148    10.6250    10.5982     9.9620    10.0210     8.8628 
   O  30    6.8705     7.4272     7.3351     6.6749     6.7020     5.8897 
   C  31    6.0428     6.7108     6.8160     6.2764     6.5203     4.7819 
   O  32    4.7577     5.4312     5.5617     5.0525     5.3525     3.5049 
   C  33    4.1966     4.7759     4.7523     4.1468     4.3200     3.2530 
   C  34    9.8919    10.5243    10.5372     9.9231    10.0240     8.6871 
   N  35    9.2783     9.8943     9.8803     9.2526     9.3314     8.1181 
   C  36    8.6145     9.2452     9.2606     8.6512     8.7668     7.4233 
   C  37    8.0057     8.6170     8.6017     7.9769     8.0681     6.8693 
   O  38    7.3337     7.9621     7.9807     7.3777     7.5130     6.1620 
   C  39    6.7313     7.3361     7.3189     6.6981     6.8065     5.6300 
   C  40    6.0540     6.6789     6.7020     6.1084     6.2711     4.9119 
   O  41    5.4612     6.0563     6.0366     5.4215     5.5549     4.4160 
   C  42    4.7761     5.3958     5.4255     4.8464     5.0500     3.6848 
   C  43    9.3768     9.9589     9.8892     9.2328     9.2524     8.2976 
   C  44   10.0148    10.6250    10.5982     9.9620    10.0210     8.8628 
   O  45    6.8705     7.4272     7.3351     6.6749     6.7020     5.8897 
   C  46    6.0428     6.7108     6.8160     6.2764     6.5203     4.7819 
   O  47    4.7577     5.4312     5.5617     5.0525     5.3525     3.5049 
   C  48    4.1966     4.7759     4.7523     4.1468     4.3200     3.2530 

              O  13      O  14      O  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.2831     0.0000 
   O  15    0.7369     0.7466     0.0000 
   O  16    4.5150     3.9303     4.5200     0.0000 
   O  17    3.9302     3.7151     4.1382     1.2831     0.0000 
   O  18    4.5202     4.1407     4.6450     0.7449     0.7422     0.0000 
   C  19    8.1175     9.3778     8.8186    10.7195     9.4640    10.1734 
   N  20    7.5784     8.8223     8.2924    10.0203     8.7587     9.4629 
   C  21    6.8686     8.1206     7.5778     9.4685     8.2216     8.9382 
   C  22    6.3530     7.5814     7.0755     8.7633     7.5091     8.2208 
   O  23    5.6295     6.8677     6.3483     8.2223     6.9886     7.7134 
   C  24    5.1497     6.3516     5.8810     7.5096     6.2672     6.9881 
   C  25    4.4157     5.6284     5.1453     6.9895     5.7776     6.5113 
   O  26    3.9966     5.1482     4.7335     6.2680     5.0463     5.7776 
   C  27    3.2555     4.4142     3.9924     5.7786     4.6059     5.3469 
   C  28    7.8058     9.0181     8.5330     9.9189     8.6428     9.3257 
   C  29    8.3244     9.5679     9.0381    10.7017     9.4333    10.1289 
   O  30    5.4825     6.6248     6.2194     7.3778     6.1083     6.8053 
   C  31    4.2043     5.4655     4.9096     7.2529     6.0923     6.8338 
   O  32    2.9578     4.2003     3.6793     6.0909     4.9914     5.7318 
   C  33    2.9506     3.9922     3.6743     5.0452     3.8641     4.6049 
   C  34    8.1175     9.3778     8.8186    10.7195     9.4640    10.1734 
   N  35    7.5784     8.8223     8.2924    10.0203     8.7587     9.4629 
   C  36    6.8686     8.1206     7.5778     9.4685     8.2216     8.9382 
   C  37    6.3530     7.5814     7.0755     8.7633     7.5091     8.2208 
   O  38    5.6295     6.8677     6.3483     8.2223     6.9886     7.7134 
   C  39    5.1497     6.3516     5.8810     7.5096     6.2672     6.9881 
   C  40    4.4157     5.6284     5.1453     6.9895     5.7776     6.5113 
   O  41    3.9966     5.1482     4.7335     6.2680     5.0463     5.7776 
   C  42    3.2555     4.4142     3.9924     5.7786     4.6059     5.3469 
   C  43    7.8058     9.0181     8.5330     9.9189     8.6428     9.3257 
   C  44    8.3244     9.5679     9.0381    10.7017     9.4333    10.1289 
   O  45    5.4825     6.6248     6.2194     7.3778     6.1083     6.8053 
   C  46    4.2043     5.4655     4.9096     7.2529     6.0923     6.8338 
   O  47    2.9578     4.2003     3.6793     6.0909     4.9914     5.7318 
   C  48    2.9506     3.9922     3.6743     5.0452     3.8641     4.6049 

              C  19      N  20      C  21      C  22      O  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   N  20    0.7411     0.0000 
   C  21    1.2792     0.7375     0.0000 
   C  22    1.9563     1.2791     0.7410     0.0000 
   O  23    2.5625     1.9563     1.2833     0.7411     0.0000 
   C  24    3.2256     2.5625     1.9604     1.2834     0.7411     0.0000 
   C  25    3.8458     3.2255     2.5666     1.9604     1.2833     0.7410 
   O  26    4.5028     3.8458     3.2297     2.5667     1.9604     1.2833 
   C  27    5.1292     4.5028     3.8500     3.2298     2.5667     1.9604 
   C  28    1.2843     0.7417     1.2822     1.4786     2.2197     2.6677 
   C  29    0.5680     0.7460     1.4703     2.0092     2.7009     3.2890 
   O  30    3.3879     2.6636     2.2197     1.4787     1.2822     0.7417 
   C  31    3.9134     3.3893     2.6689     2.2219     1.4808     1.2859 
   O  32    5.1822     4.6234     3.9206     3.3962     2.6719     2.2246 
   C  33    5.7851     5.1316     4.5093     3.8525     3.2320     2.5691 
   C  34    0.0000     0.7411     1.2792     1.9563     2.5625     3.2256 
   N  35    0.7411     0.0000     0.7375     1.2791     1.9563     2.5625 
   C  36    1.2792     0.7375     0.0000     0.7410     1.2833     1.9604 
   C  37    1.9563     1.2791     0.7410     0.0000     0.7411     1.2834 
   O  38    2.5625     1.9563     1.2833     0.7411     0.0000     0.7411 
   C  39    3.2256     2.5625     1.9604     1.2834     0.7411     0.0000 
   C  40    3.8458     3.2255     2.5666     1.9604     1.2833     0.7410 
   O  41    4.5028     3.8458     3.2297     2.5667     1.9604     1.2833 
   C  42    5.1292     4.5028     3.8500     3.2298     2.5667     1.9604 
   C  43    1.2843     0.7417     1.2822     1.4786     2.2197     2.6677 
   C  44    0.5680     0.7460     1.4703     2.0092     2.7009     3.2890 
   O  45    3.3879     2.6636     2.2197     1.4787     1.2822     0.7417 
   C  46    3.9134     3.3893     2.6689     2.2219     1.4808     1.2859 
   O  47    5.1822     4.6234     3.9206     3.3962     2.6719     2.2246 
   C  48    5.7851     5.1316     4.5093     3.8525     3.2320     2.5691 

              C  25      O  26      C  27      C  28      C  29      O  30
              ------------------------------------------------------------------
   C  25    0.0000 
   O  26    0.7411     0.0000 
   C  27    1.2834     0.7411     0.0000 
   C  28    3.3917     3.9167     4.6233     0.0000 
   C  29    3.9651     4.5707     5.2387     0.9068     0.0000 
   O  30    1.2864     1.4859     2.2270     2.5583     3.3250     0.0000 
   C  31    0.7459     1.2900     1.4880     3.7005     4.1334     1.9661 
   O  32    1.4835     1.2874     0.7459     4.8562     5.3693     2.6780 
   C  33    1.9627     1.2858     0.7428     5.1851     5.8557     2.6783 
   C  34    3.8458     4.5028     5.1292     1.2843     0.5680     3.3879 
   N  35    3.2255     3.8458     4.5028     0.7417     0.7460     2.6636 
   C  36    2.5666     3.2297     3.8500     1.2822     1.4703     2.2197 
   C  37    1.9604     2.5667     3.2298     1.4786     2.0092     1.4787 
   O  38    1.2833     1.9604     2.5667     2.2197     2.7009     1.2822 
   C  39    0.7410     1.2833     1.9604     2.6677     3.2890     0.7417 
   C  40    0.0000     0.7411     1.2834     3.3917     3.9651     1.2864 
   O  41    0.7411     0.0000     0.7411     3.9167     4.5707     1.4859 
   C  42    1.2834     0.7411     0.0000     4.6233     5.2387     2.2270 
   C  43    3.3917     3.9167     4.6233     0.0000     0.9068     2.5583 
   C  44    3.9651     4.5707     5.2387     0.9068     0.0000     3.3250 
   O  45    1.2864     1.4859     2.2270     2.5583     3.3250     0.0000 
   C  46    0.7459     1.2900     1.4880     3.7005     4.1334     1.9661 
   O  47    1.4835     1.2874     0.7459     4.8562     5.3693     2.6780 
   C  48    1.9627     1.2858     0.7428     5.1851     5.8557     2.6783 

              C  31      O  32      C  33      C  34      N  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   O  32    1.2865     0.0000 
   C  33    2.2307     1.2889     0.0000 
   C  34    3.9134     5.1822     5.7851     0.0000 
   N  35    3.3893     4.6234     5.1316     0.7411     0.0000 
   C  36    2.6689     3.9206     4.5093     1.2792     0.7375     0.0000 
   C  37    2.2219     3.3962     3.8525     1.9563     1.2791     0.7410 
   O  38    1.4808     2.6719     3.2320     2.5625     1.9563     1.2833 
   C  39    1.2859     2.2246     2.5691     3.2256     2.5625     1.9604 
   C  40    0.7459     1.4835     1.9627     3.8458     3.2255     2.5666 
   O  41    1.2900     1.2874     1.2858     4.5028     3.8458     3.2297 
   C  42    1.4880     0.7459     0.7428     5.1292     4.5028     3.8500 
   C  43    3.7005     4.8562     5.1851     1.2843     0.7417     1.2822 
   C  44    4.1334     5.3693     5.8557     0.5680     0.7460     1.4703 
   O  45    1.9661     2.6780     2.6783     3.3879     2.6636     2.2197 
   C  46    0.0000     1.2865     2.2307     3.9134     3.3893     2.6689 
   O  47    1.2865     0.0000     1.2889     5.1822     4.6234     3.9206 
   C  48    2.2307     1.2889     0.0000     5.7851     5.1316     4.5093 

              C  37      O  38      C  39      C  40      O  41      C  42
              ------------------------------------------------------------------
   C  37    0.0000 
   O  38    0.7411     0.0000 
   C  39    1.2834     0.7411     0.0000 
   C  40    1.9604     1.2833     0.7410     0.0000 
   O  41    2.5667     1.9604     1.2833     0.7411     0.0000 
   C  42    3.2298     2.5667     1.9604     1.2834     0.7411     0.0000 
   C  43    1.4786     2.2197     2.6677     3.3917     3.9167     4.6233 
   C  44    2.0092     2.7009     3.2890     3.9651     4.5707     5.2387 
   O  45    1.4787     1.2822     0.7417     1.2864     1.4859     2.2270 
   C  46    2.2219     1.4808     1.2859     0.7459     1.2900     1.4880 
   O  47    3.3962     2.6719     2.2246     1.4835     1.2874     0.7459 
   C  48    3.8525     3.2320     2.5691     1.9627     1.2858     0.7428 

              C  43      C  44      O  45      C  46      O  47      C  48
              ------------------------------------------------------------------
   C  43    0.0000 
   C  44    0.9068     0.0000 
   O  45    2.5583     3.3250     0.0000 
   C  46    3.7005     4.1334     1.9661     0.0000 
   O  47    4.8562     5.3693     2.6780     1.2865     0.0000 
   C  48    5.1851     5.8557     2.6783     2.2307     1.2889     0.0000 




ATOMIC CHARGES
   C   1    0.0013236118
   C   2    0.0173230439
   C   3    0.0933144931
   C   4    0.0013236118
   C   5    0.0173230439
   C   6    0.0173230439
   C   7    0.0013236118
   C   8    0.0013236118
   C   9    0.0173230439
   C  10    0.0933144931
   S  11   -0.0499992000
   S  12   -0.0499992000
   O  13   -0.1802377515
   O  14   -0.1802377515
   O  15   -0.7201331016
   O  16   -0.1802377515
   O  17   -0.1802377515
   O  18   -0.7201331016
   C  19    0.1711081281
   N  20    0.3134651154
   C  21    0.1574993580
   C  22    0.2689371511
   O  23   -0.4395328302
   C  24    0.3578667995
   C  25    0.2663609513
   O  26   -0.4406520893
   C  27    0.3179552520
   C  28    0.1711081281
   C  29    0.1711081281
   O  30   -0.2460823618
   C  31    0.0597278918
   O  32   -0.2500777516
   C  33    0.1212081297
   C  34    0.1711081281
   N  35    0.3134651154
   C  36    0.1574993580
   C  37    0.2689371511
   O  38   -0.4395328302
   C  39    0.3578667995
   C  40    0.2663609513
   O  41   -0.4406520893
   C  42    0.3179552520
   C  43    0.1711081281
   C  44    0.1711081281
   O  45   -0.2460823618
   C  46    0.0597278918
   O  47   -0.2500777516
   C  48    0.1212081297


BOND ANGLES
   2    1    4  Car  Car  Car    120.149
   1    2    3  Car  Car  Car    119.874
   2    3    6  Car  Car  Car    119.626
   2    3   12  Car  Car  Sac    120.106
   6    3   12  Car  Car  Sac    120.268
   1    4    5  Car  Car  Car    120.082
   4    5    6  Car  Car  Car    119.915
   4    5   10  Car  Car  Car    119.930
   6    5   10  Car  Car  Car    120.155
   3    6    5  Car  Car  Car    120.353
   3    6    7  Car  Car  Car    119.772
   5    6    7  Car  Car  Car    119.874
   6    7    8  Car  Car  Car    120.109
   7    8    9  Car  Car  Car    119.710
   8    9   10  Car  Car  Car    119.903
   5   10    9  Car  Car  Car    120.249
   9   10   11  Car  Car  Sac    119.550
   5   10   11  Car  Car  Sac    120.201
  10   11   18  Car  Sac   O-    179.495
  16   11   18   O2  Sac   O-     60.074
  17   11   18   O2  Sac   O-     59.590
  10   11   16  Car  Sac   O2    120.431
  10   11   17  Car  Sac   O2    119.905
  16   11   17   O2  Sac   O2    119.663
   3   12   13  Car  Sac   O2    119.949
   3   12   14  Car  Sac   O2    120.111
   3   12   15  Car  Sac   O-    179.406
  13   12   14   O2  Sac   O2    119.940
  13   12   15   O2  Sac   O-     59.457
  14   12   15   O2  Sac   O-     60.483
  19   20   29   C3  N3+   C3     44.912
  21   20   29   C3  N3+   C3    164.707
  28   20   29   C3  N3+   C3     75.109
  19   20   21   C3  N3+   C3    119.795
  19   20   28   C3  N3+   C3    120.021
  21   20   28   C3  N3+   C3    120.184
  20   21   22  N3+   C3   C3    119.791
  21   22   23   C3   C3   O3    119.954
  22   23   24   C3   O3   C2    119.958
  23   24   30   O3   C2   O2    119.697
  25   24   30   C3   C2   O2    120.349
  23   24   25   O3   C2   C3    119.954
  24   25   31   C2   C3   C3    119.710
  26   25   31   O3   C3   C3    120.336
  24   25   26   C2   C3   O3    119.954
  25   26   27   C3   O3   C2    119.958
  32   27   33   O2   C2   C3    119.945
  26   27   32   O3   C2   O2    119.944
  26   27   33   O3   C2   C3    120.111
  34   35   44   C3  N3+   C3     44.912
  36   35   44   C3  N3+   C3    164.707
  43   35   44   C3  N3+   C3     75.109
  34   35   36   C3  N3+   C3    119.795
  34   35   43   C3  N3+   C3    120.021
  36   35   43   C3  N3+   C3    120.184
  35   36   37  N3+   C3   C3    119.791
  36   37   38   C3   C3   O3    119.954
  37   38   39   C3   O3   C2    119.958
  38   39   45   O3   C2   O2    119.697
  40   39   45   C3   C2   O2    120.349
  38   39   40   O3   C2   C3    119.954
  39   40   46   C2   C3   C3    119.710
  41   40   46   O3   C3   C3    120.336
  39   40   41   C2   C3   O3    119.954
  40   41   42   C3   O3   C2    119.958
  47   42   48   O2   C2   C3    119.945
  41   42   47   O3   C2   O2    119.944
  41   42   48   O3   C2   C3    120.111


TORSION ANGLES
   4    1    2    3      0.026
   1    2    3    6      0.026
   1    2    3   12    179.974
   2    3    6    5      0.026
   2    3    6    7    179.974
  12    3    6    5    179.974
  12    3    6    7      0.026
   6    5    4    1      0.026
  10    5    4    1    179.974
   5    4    1    2      0.026
   4    5    6    3      0.026
   4    5    6    7    179.974
  10    5    6    3    179.974
  10    5    6    7      0.026
  21   22   23   24    179.974
  22   23   24   30      0.026
  22   23   24   25    179.974
  30   24   25   31    179.974
  30   24   25   26      0.026
  23   24   25   31      0.026
  23   24   25   26    179.974
  29   20   21   22    179.974
  19   20   21   22    179.974
  28   20   21   22      0.026
  31   25   26   27      0.026
  24   25   26   27    179.974
  25   26   27   32      0.026
  25   26   27   33    179.974
  20   21   22   23    179.974
   3    6    7    8    179.974
   5    6    7    8      0.026
   6    7    8    9      0.026
   7    8    9   10      0.026
   8    9   10    5      0.026
   8    9   10   11    179.974
   9   10    5    4    179.974
   9   10    5    6      0.026
  11   10    5    4      0.026
  11   10    5    6    179.974
   9   10   11   18    179.974
   9   10   11   16      0.026
   9   10   11   17    179.974
   5   10   11   18      0.026
   5   10   11   16    179.974
   5   10   11   17      0.026
   2    3   12   13      0.026
   2    3   12   14    179.974
   2    3   12   15      0.026
   6    3   12   13    179.974
   6    3   12   14      0.026
   6    3   12   15    179.974
  36   37   38   39    179.974
  37   38   39   45      0.026
  37   38   39   40    179.974
  45   39   40   46    179.974
  45   39   40   41      0.026
  38   39   40   46      0.026
  38   39   40   41    179.974
  44   35   36   37    179.974
  34   35   36   37    179.974
  43   35   36   37      0.026
  46   40   41   42      0.026
  39   40   41   42    179.974
  40   41   42   47      0.026
  40   41   42   48    179.974
  35   36   37   38    179.974


CHIRAL ATOMS
  35   36   37   38    179.974
  35   36   37   38    179.974