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8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenyl-acetate
8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenyl-acetate ID: AN-12146
CAS:16444-19-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C1CC2NC(CC2)C1)C(=O)C(O)(c1ccccc1)c1ccccc1	10427198
FORMULA: C21H23NO3
MASS: 337.4122
EXACT MASS: 337.1677936
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    1.5060     2.3941     0.0000 
   N   4    4.3403     5.1749     5.7465     0.0000 
   C   5    4.2509     4.6678     5.7463     1.2280     0.0000 
   C   6    3.5740     3.7472     5.0785     2.0062     1.0000     0.0000 
   C   7    5.6215     5.4653     7.1130     3.1033     1.9829     2.1010 
   C   8    5.1790     4.7582     6.6244     3.5587     2.3344     1.9829 
   C   9    1.7820     2.9963     3.1607     2.5862     2.7254     2.3494 
   C  10    1.7820     1.8366     3.2286     3.3622     2.8457     1.9753 
   C  11    1.0000     2.0000     2.5036     3.4118     3.2525     2.5876 
   C  12    1.0000     1.0000     1.4142     5.1389     4.8657     4.0554 
   C  13    1.7320     1.7320     1.0000     6.0504     5.8452     5.0521 
   C  14    2.6458     2.6458     1.4142     6.9861     6.8308     6.0499 
   C  15    2.3941     1.5059     2.0000     6.4955     6.1084     5.2207 
   C  16    3.0000     3.4641     1.5060     7.2412     7.2489     6.5579 
   C  17    3.3461     2.4495     2.6458     7.4955     7.0950     6.1927 
   C  18    3.4641     3.0000     2.3942     7.7702     7.5009     6.6539 
   C  19    2.4495     0.8965     2.6457     6.0651     5.5167     4.5710 
   C  20    4.0000     4.3589     2.5036     8.2239     8.2485     7.5554 
   C  21    4.1144     2.8754     3.6055     8.0478     7.5156     6.5636 
   C  22    4.3589     4.0000     3.1196     8.6933     8.4709     7.6388 
   C  23    3.4253     1.7527     3.6056     6.7358     6.0482     5.0623 
   C  24    4.5826     4.5826     3.1623     8.8996     8.8115     8.0471 
   C  25    4.1469     2.6084     4.0000     7.7046     7.0431     6.0597 
   H  26    3.8216     3.9802     5.3265     1.9600     0.8500     0.2489 
   H  27    3.4722     3.2541     4.9337     2.8535     1.8123     0.8500 
   H  28    4.9346     4.3346     6.3319     3.9018     2.6788     2.1032 
   H  29    5.7513     5.2261     7.1776     4.0976     2.8875     2.6011 
   H  30    6.1484     5.8727     7.6273     3.7015     2.6011     2.6822 
   H  31    6.0065     5.9771     7.5092     3.0125     2.0517     2.4345 
   H  32    2.2780     3.6060     3.5355     2.2946     2.7123     2.5646 
   H  33    1.5167     3.0199     2.7199     3.0748     3.3270     2.9672 
   H  34    1.5037     1.2180     2.8155     3.9651     3.4628     2.5721 
   H  35    2.2633     1.8103     3.6198     3.6555     2.9432     1.9757 
   H  36    0.9064     2.3948     2.2577     3.4918     3.5442     3.0102 
   H  37    4.5817     5.5751     5.9169     0.6201     1.8451     2.6074 
   H  38    2.0847     2.9806     0.6200     6.2143     6.2873     5.6551 
   H  39    2.7431     3.5191     1.2564     6.8473     6.9438     6.3146 
   H  40    3.5573     2.9210     2.6009     7.8204     7.4985     6.6271 
   H  41    3.5191     2.7430     2.6815     7.7298     7.3646     6.4751 
   H  42    2.0583     0.3382     2.6008     5.4531     4.8972     3.9548 
   H  43    4.3433     4.8707     2.8387     8.4562     8.5622     7.9170 
   H  44    4.6840     3.4937     4.0601     8.6640     8.1354     7.1822 
   H  45    4.8708     4.3433     3.6973     9.1854     8.9070     8.0457 
   H  46    3.6774     1.9465     4.0601     6.6064     5.8258     4.8277 
   H  47    5.1927     5.1927     3.7556     9.5000     9.4271     8.6665 
   H  48    4.7302     3.1360     4.6200     8.1430     7.4189     6.4248 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    4.4352     4.2756     0.0000 
   C  10    3.9052     3.4018     1.6180     0.0000 
   C  11    4.6579     4.2814     1.0000     1.0000     0.0000 
   C  12    5.9740     5.3831     2.6767     2.0886     1.7320     0.0000 
   C  13    6.9710     6.3615     3.5129     3.0883     2.6457     1.0000 
   C  14    7.9688     7.3459     4.4177     4.0883     3.6056     2.0000 
   C  15    6.9710     6.2494     4.0853     3.2637     3.1196     1.4142 
   C  16    8.5627     8.0186     4.6586     4.6586     4.0000     2.6458 
   C  17    7.8828     7.1180     5.0709     4.2494     4.1144     2.3942 
   C  18    8.4610     7.7535     5.2445     4.6798     4.3589     2.6458 
   C  19    6.1686     5.3879     3.8751     2.7130     2.8754     1.5060 
   C  20    9.5512     8.9883     5.6461     5.6461     5.0000     3.6055 
   C  21    8.0708     7.2286     5.7501     4.7087     4.7603     3.1196 
   C  22    9.4602     8.7526     6.1385     5.6636     5.2915     3.6056 
   C  23    6.4072     5.5331     4.7294     3.3875     3.7417     2.5036 
   C  24    9.9656     9.3244     6.3140     6.0881     5.5677     4.0000 
   C  25    7.3888     6.4982     5.6027     4.3451     4.6039     3.1623 
   H  26    1.8732     1.8346     2.5642     2.2201     2.8336     4.3024 
   H  27    2.2305     1.7120     2.6609     1.7051     2.5707     3.7479 
   H  28    1.6185     0.6200     4.2381     3.1565     4.0998     5.0339 
   H  29    1.1994     0.6200     4.8934     3.9696     4.8732     5.9042 
   H  30    0.6200     1.1534     5.0281     4.4025     5.2019     6.4434 
   H  31    0.6200     1.6185     4.6897     4.3431     5.0221     6.4288 
   H  32    4.5719     4.5432     0.6200     2.2094     1.6060     3.2251 
   H  33    5.0552     4.8792     0.6201     1.9880     1.1033     2.5003 
   H  34    4.4263     3.8385     1.9782     0.6200     1.0911     1.5517 
   H  35    3.6738     3.0423     2.2159     0.6200     1.6012     2.3408 
   H  36    5.1084     4.8076     0.9063     1.6153     0.6199     1.8700 
   H  37    3.6712     4.1700     2.7998     3.8028     3.7140     5.4439 
   H  38    7.7056     7.2349     3.6431     3.8352     3.0692     2.0194 
   H  39    8.3625     7.8808     4.2865     4.4846     3.7289     2.6009 
   H  40    8.3845     7.6490     5.3269     4.6607     4.4114     2.6815 
   H  41    8.1929     7.4385     5.2701     4.5201     4.3318     2.6008 
   H  42    5.5928     4.8430     3.3237     2.0962     2.3304     1.2564 
   H  43    9.9467     9.4246     5.9041     6.0494     5.3370     4.0601 
   H  44    8.6694     7.8151     6.3468     5.3279     5.3615     3.6973 
   H  45    9.8047     9.0581     6.6527     6.0759     5.7745     4.0601 
   H  46    6.0116     5.1014     4.7911     3.3255     3.8363     2.8388 
   H  47   10.5848     9.9395     6.9138     6.7080     6.1809     4.6200 
   H  48    7.6209     6.6958     6.1296     4.8016     5.1356     3.7556 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.4143     0.0000 
   C  16    1.7321     1.0000     2.3942     0.0000 
   C  17    1.7321     1.5061     1.0001     2.4496     0.0000 
   C  18    1.7321     1.0000     1.5060     1.7320     0.8967     0.0000 
   C  19    1.7320     2.3942     1.0000     3.3461     1.7321     2.4496 
   C  20    2.6458     1.7320     3.1196     1.0000     2.8754     2.0000 
   C  21    2.6458     2.5036     1.7321     3.4253     1.0000     1.7527 
   C  22    2.6458     1.7320     2.5036     2.0000     1.7527     1.0000 
   C  23    2.6458     3.1197     1.7321     4.1145     2.0000     2.8755 
   C  24    3.0000     2.0000     3.1623     1.7320     2.6084     1.7320 
   C  25    3.0000     3.1623     2.0000     4.1469     1.7320     2.6085 
   H  26    5.2996     6.2978     5.4590     6.8066     6.4278     6.8970 
   H  27    4.7428     5.7396     4.7589     6.3561     5.6926     6.2396 
   H  28    5.9902     6.9588     5.8026     7.6796     6.6379     7.3086 
   H  29    6.8694     7.8435     6.6978     8.5479     7.5326     8.2038 
   H  30    7.4338     8.4265     7.3720     9.0573     8.2558     8.8724 
   H  31    7.4287     8.4287     7.4821     8.9803     8.4111     8.9607 
   H  32    4.0014     4.8602     4.6392     5.0019     5.6128     5.7300 
   H  33    3.2148     4.0519     3.9079     4.1893     4.8624     4.9365 
   H  34    2.5453     3.5425     2.6513     4.1801     3.6327     4.0861 
   H  35    3.3223     4.3124     3.3125     4.9798     4.2568     4.7910 
   H  36    2.6333     3.5173     3.2819     3.7594     4.2465     4.3643 
   H  37    6.3114     7.2134     6.8307     7.3884     7.8276     8.0422 
   H  38    1.4158     1.3894     2.3715     1.0605     2.8292     2.3796 
   H  39    1.8397     1.4158     2.6815     0.6200     2.9211     2.2901 
   H  40    1.8397     1.2564     1.4158     2.0584     0.6200     0.3383 
   H  41    1.8397     1.4158     1.2564     2.2901     0.3382     0.6201 
   H  42    1.8397     2.6816     1.4158     3.5574     2.2901     2.9210 
   H  43    3.1408     2.2900     3.6973     1.4157     3.4938     2.6199 
   H  44    3.1408     2.8388     2.2901     3.6773     1.4157     1.9464 
   H  45    3.1408     2.2901     2.8388     2.6200     1.9464     1.4158 
   H  46    3.1408     3.6974     2.2901     4.6841     2.6200     3.4938 
   H  47    3.6200     2.6199     3.7556     2.2900     3.1360     2.2900 
   H  48    3.6200     3.7556     2.6200     4.7302     2.2900     3.1360 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.1144     0.0000 
   C  21    2.0000     3.7417     0.0000 
   C  22    3.4253     1.7320     2.3108     0.0000 
   C  23    1.0001     4.7603     1.7320     3.7417     0.0000 
   C  24    4.1469     1.0000     3.2870     1.0000     4.6040     0.0000 
   C  25    1.7321     4.6040     1.0000     3.2870     1.0000     4.2427 
   H  26    4.7957     7.8042     6.7846     7.8831     5.2645     8.2953 
   H  27    4.0052     7.3381     5.9631     7.2374     4.3812     7.7355 
   H  28    4.9061     8.6324     6.6970     8.3040     4.9859     8.9167 
   H  29    5.8011     9.5077     7.5771     9.1995     5.8587     9.8070 
   H  30    6.5285    10.0389     8.3812     9.8724     6.6864    10.4160 
   H  31    6.7093     9.9751     8.6339     9.9574     6.9866    10.4285 
   H  32    4.4781     5.9690     6.3257     6.5911     5.3447     6.6963 
   H  33    3.8520     5.1607     5.6196     5.7838     4.7724     5.8809 
   H  34    2.1009     5.1521     4.0924     5.0761     2.8222     5.5399 
   H  35    2.6000     5.9462     4.5885     5.7890     3.1137     6.3019 
   H  36    3.2166     4.7508     4.9869     5.2425     4.1454     5.4079 
   H  37    6.4709     8.3538     8.4318     8.9373     7.1902     9.0791 
   H  38    3.1407     2.0126     3.8242     2.9306     4.0601     2.7898 
   H  39    3.5573     1.4158     3.9164     2.6200     4.4115     2.2901 
   H  40    2.2901     2.3304     1.4158     1.1439     2.6200     1.9917 
   H  41    2.0583     2.6200     1.1439     1.4158     2.3304     2.2901 
   H  42    0.6200     4.4114     2.6200     3.9164     1.4158     4.5610 
   H  43    4.6840     0.6200     4.3603     2.2900     5.3616     1.4158 
   H  44    2.6200     3.8362     0.6200     2.2322     2.2900     3.2321 
   H  45    3.6774     2.2901     2.2322     0.6200     3.8363     1.4158 
   H  46    1.4158     5.3616     2.2901     4.3603     0.6200     5.2233 
   H  47    4.7302     1.4158     3.7195     1.4157     5.1356     0.6200 
   H  48    2.2901     5.1356     1.4158     3.7195     1.4157     4.7015 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.2634     0.0000 
   H  27    5.3808     0.9630     0.0000 
   H  28    5.9371     2.0215     1.5792     0.0000 
   H  29    6.7973     2.4461     2.3037     0.8957     0.0000 
   H  30    7.6498     2.4642     2.7013     1.7273     1.0001     0.0000 
   H  31    7.9735     2.1891     2.7233     2.2379     1.7392     0.8574 
   H  32    6.2085     2.7450     3.0317     4.5816     5.1628     5.1829 
   H  33    5.5809     3.1838     3.2379     4.8170     5.4953     5.6472 
   H  34    3.7592     2.8130     2.1975     3.5181     4.3732     4.8917 
   H  35    4.1039     2.1966     1.4486     2.7128     3.5696     4.1145 
   H  36    4.9442     3.2473     3.1095     4.6652     5.4104     5.6745 
   H  37    8.1431     2.5741     3.4489     4.5213     4.6991     4.2562 
   H  38    4.3433     5.9019     5.5390     6.9491     7.7917     8.2274 
   H  39    4.5610     6.5614     6.1895     7.5833     8.4325     8.8813 
   H  40    2.2901     6.8671     6.1746     7.1860     8.0817     8.7780 
   H  41    1.9917     6.7125     5.9944     6.9639     7.8591     8.5735 
   H  42    2.2901     4.1814     3.4082     4.3877     5.2832     5.9735 
   H  43    5.2232     8.1648     7.7521     9.0931     9.9589    10.4518 
   H  44    1.4158     7.4023     6.5752     7.2743     8.1487     8.9684 
   H  45    3.2322     8.2867     7.5973     8.5834     9.4784    10.1917 
   H  46    1.4158     5.0122     4.0895     4.5310     5.3851     6.2500 
   H  47    4.7015     8.9147     8.3546     9.5272    10.4186    11.0335 
   H  48    0.6200     6.6164     5.7037     6.1124     6.9458     7.8381 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.7493     0.0000 
   H  33    5.3068     0.8156     0.0000 
   H  34    4.8942     2.5968     2.1930     0.0000 
   H  35    4.1710     2.7885     2.6077     0.8053     0.0000 
   H  36    5.4267     1.3716     0.6379     1.6732     2.2208     0.0000 
   H  37    3.5254     2.3865     3.2001     4.3850     4.1534     3.6961 
   H  38    8.0891     3.9566     3.1482     3.4342     4.2378     2.7576 
   H  39    8.7484     4.5752     3.7742     4.0654     4.8705     3.4086 
   H  40    8.8978     5.8342     5.0533     4.0550     4.7282     4.4632 
   H  41    8.7157     5.7957     5.0291     3.9073     4.5533     4.4248 
   H  42    6.1226     3.9358     3.3575     1.4882     1.9882     2.7330 
   H  43   10.3480     6.1741     5.3814     5.5876     6.3895     5.0286 
   H  44    9.2370     6.9156     6.1963     4.7112     5.2067     5.5673 
   H  45   10.3204     7.1259     6.3251     5.4738     6.1513     5.7660 
   H  46    6.6059     5.4111     4.9124     2.8227     2.9508     4.3064 
   H  47   11.0485     7.2831     6.4684     6.1594     6.9199     6.0084 
   H  48    8.2192     6.7414     6.1393     4.2377     4.5040     5.5053 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.3420     0.0000 
   H  39    6.9551     0.6597     0.0000 
   H  40    8.1156     2.6458     2.6018     0.0000 
   H  41    8.0447     2.7904     2.8059     0.3011     0.0000 
   H  42    5.8685     3.1644     3.6671     2.8059     2.6017     0.0000 
   H  43    8.5437     2.2749     1.6199     2.9501     3.2400     4.9470 
   H  44    9.0431     4.2100     4.2184     1.6199     1.4231     3.2400 
   H  45    9.4520     3.5393     3.2400     1.4231     1.6200     4.2184 
   H  46    7.0962     4.5539     4.9470     3.2400     2.9501     1.6200 
   H  47    9.6684     3.3498     2.8059     2.5162     2.8059     5.1620 
   H  48    8.6038     4.9591     5.1620     2.8059     2.5162     2.8059 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.4417     0.0000 
   H  45    2.8059     1.9899     0.0000 
   H  46    5.9580     2.8059     4.4417     0.0000 
   H  47    1.6200     3.5793     1.6199     5.7555     0.0000 
   H  48    5.7555     1.6200     3.5793     1.6199     5.1194     0.0000 




ATOMIC CHARGES
   O   1   -0.4587627601
   O   2   -0.2467723005
   O   3   -0.3697651101
   N   4   -0.3102805799
   C   5    0.0112680489
   C   6    0.0112680489
   C   7   -0.0360092446
   C   8   -0.0360092446
   C   9   -0.0001659946
   C  10   -0.0001659946
   C  11    0.1060198433
   C  12    0.3487654741
   C  13    0.2133537256
   C  14   -0.0007557850
   C  15   -0.0007557850
   C  16   -0.0549758458
   C  17   -0.0549758458
   C  18   -0.0549758458
   C  19   -0.0549758458
   C  20   -0.0613882960
   C  21   -0.0613882960
   C  22   -0.0613882960
   C  23   -0.0613882960
   C  24   -0.0617389029
   C  25   -0.0617389029
   H  26    0.0461501754
   H  27    0.0461501754
   H  28    0.0280729620
   H  29    0.0280729620
   H  30    0.0280729620
   H  31    0.0280729620
   H  32    0.0315891871
   H  33    0.0315891871
   H  34    0.0315891871
   H  35    0.0315891871
   H  36    0.0734625468
   H  37    0.1224572775
   H  38    0.2116740993
   H  39    0.0621427746
   H  40    0.0621427746
   H  41    0.0621427746
   H  42    0.0621427746
   H  43    0.0617678324
   H  44    0.0617678324
   H  45    0.0617678324
   H  46    0.0617678324
   H  47    0.0617583663
   H  48    0.0617583663


BOND ANGLES
  11    1   12   C3   O3   C2    120.001
  13    3   38   C3   O3   HO    120.001
   5    4    6   C3   N3   C3     23.079
   5    4   37   C3   N3   HC    173.140
   6    4   37   C3   N3   HC    163.781
   4    5    7   N3   C3   C3    149.356
   4    5    9   N3   C3   C3     70.385
   4    5   26   N3   C3   HC    140.513
   7    5    9   C3   C3   C3    140.260
   7    5   26   C3   C3   HC     70.131
   9    5   26   C3   C3   HC     70.129
   4    6    8   N3   C3   C3    126.277
   4    6   10   N3   C3   C3    115.222
   4    6   27   N3   C3   HC    174.474
   8    6   10   C3   C3   C3    118.501
   8    6   27   C3   C3   HC     59.249
  10    6   27   C3   C3   HC     59.252
   5    7    8   C3   C3   C3     97.500
   5    7   30   C3   C3   HC    174.998
   5    7   31   C3   C3   HC     87.505
   8    7   30   C3   C3   HC     87.503
   8    7   31   C3   C3   HC    174.995
  30    7   31   HC   C3   HC     87.492
   6    8    7   C3   C3   C3     82.500
   6    8   28   C3   C3   HC     92.495
   6    8   29   C3   C3   HC    175.007
   7    8   28   C3   C3   HC    174.995
   7    8   29   C3   C3   HC     92.506
  28    8   29   HC   C3   HC     92.499
   5    9   11   C3   C3   C3    113.246
   5    9   32   C3   C3   HC     82.256
   5    9   33   C3   C3   HC    164.505
  11    9   32   C3   C3   HC    164.499
  11    9   33   C3   C3   HC     82.249
  32    9   33   HC   C3   HC     82.249
   6   10   11   C3   C3   C3    117.003
   6   10   34   C3   C3   HC    162.001
   6   10   35   C3   C3   HC     81.006
  11   10   34   C3   C3   HC     80.996
  11   10   35   C3   C3   HC    161.991
  34   10   35   HC   C3   HC     80.995
   1   11    9   O3   C3   C3    126.005
   1   11   10   O3   C3   C3    126.002
   1   11   36   O3   C3   HC     63.006
   9   11   10   C3   C3   C3    107.993
   9   11   36   C3   C3   HC     62.999
  10   11   36   C3   C3   HC    170.991
   1   12    2   O3   C2   O2    120.001
   1   12   13   O3   C2   C3    120.001
   2   12   13   O2   C2   C3    119.999
   3   13   12   O3   C3   C2     90.000
   3   13   14   O3   C3  Car     89.997
   3   13   15   O3   C3  Car    179.974
  12   13   14   C2   C3  Car    179.974
  12   13   15   C2   C3  Car     90.000
  14   13   15  Car   C3  Car     90.003
  13   14   16   C3  Car  Car    120.001
  13   14   18   C3  Car  Car    119.998
  16   14   18  Car  Car  Car    120.001
  13   15   17   C3  Car  Car    120.001
  13   15   19   C3  Car  Car    120.001
  17   15   19  Car  Car  Car    119.998
  14   16   20  Car  Car  Car    119.999
  14   16   39  Car  Car   HC    120.001
  20   16   39  Car  Car   HC    120.001
  15   17   21  Car  Car  Car    120.001
  15   17   40  Car  Car   HC    119.998
  21   17   40  Car  Car   HC    120.001
  14   18   22  Car  Car  Car    120.001
  14   18   41  Car  Car   HC    119.997
  22   18   41  Car  Car   HC    120.002
  15   19   23  Car  Car  Car    119.998
  15   19   42  Car  Car   HC    120.002
  23   19   42  Car  Car   HC    120.000
  16   20   24  Car  Car  Car    120.001
  16   20   43  Car  Car   HC    119.998
  24   20   43  Car  Car   HC    120.002
  17   21   25  Car  Car  Car    120.001
  17   21   44  Car  Car   HC    119.998
  25   21   44  Car  Car   HC    120.002
  18   22   24  Car  Car  Car    119.999
  18   22   45  Car  Car   HC    120.001
  24   22   45  Car  Car   HC    120.001
  19   23   25  Car  Car  Car    120.001
  19   23   46  Car  Car   HC    119.998
  25   23   46  Car  Car   HC    120.001
  20   24   22  Car  Car  Car    120.001
  20   24   47  Car  Car   HC    120.002
  22   24   47  Car  Car   HC    119.998
  21   25   23  Car  Car  Car    120.001
  21   25   48  Car  Car   HC    120.002
  23   25   48  Car  Car   HC    119.998


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


CHIRAL ATOMS
  46   23   25   48      0.026
  46   23   25   48      0.026
  46   23   25   48      0.026