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Homatropine methylbromide
Homatropine methylbromide ID: API-37025
CAS:80-49-9
Supplier:APIchem

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SMILES:[Br-].O(C1CC2[N+](C(CC2)C1)(C)C)C(=O)C(O)c1ccccc1	ChemMol.com
FORMULA: C17H24BrNO3
MASS: 370.2814
EXACT MASS: 369.0939556
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    8.5206     0.0000 
   O   3    7.7190     1.7320     0.0000 
   O   4   10.2581     2.0000     2.6458     0.0000 
   N   5    6.7790     4.3404     5.1750     6.2639     0.0000 
   C   6    5.6402     4.2509     4.6678     6.2494     1.2281     0.0000 
   C   7    5.4860     3.5740     3.7472     5.5614     2.0063     1.0000 
   C   8    3.6765     5.6215     5.4653     7.5773     3.1033     1.9829 
   C   9    3.5098     5.1790     4.7582     7.0574     3.5588     2.3344 
   C  10    7.7802     1.7820     2.9963     3.6778     2.5864     2.7255 
   C  11    6.7503     1.7820     1.8366     3.6780     3.3623     2.8457 
   C  12    7.6998     1.0000     2.0000     3.0000     3.4118     3.2525 
   C  13    7.2905     5.1929     6.1408     7.0509     1.0000     2.0758 
   C  14    7.7678     4.1627     5.2983     5.9477     0.9999     2.1571 
   C  15    8.5292     1.0000     1.0000     1.7321     5.1390     4.8657 
   C  16    9.4372     1.7320     1.7320     1.0001     6.0504     5.8452 
   C  17    9.6025     2.6457     2.0000     1.7321     6.8686     6.5400 
   C  18    8.8906     3.0000     1.7320     2.6458     6.8956     6.3941 
   C  19   10.5605     3.4641     3.0000     2.0000     7.7703     7.5009 
   C  20    9.2299     4.0000     2.6457     3.4641     7.8179     7.2449 
   C  21   10.8476     4.3589     3.6056     3.0000     8.5992     8.2382 
   C  22   10.2227     4.5826     3.4641     3.6056     8.6208     8.1228 
   H  23    5.2339     3.4796     3.3735     5.4171     2.6241     1.5886 
   H  24    5.3942     3.9243     4.1604     5.9201     1.7516     0.6200 
   H  25    3.6000     4.9346     4.3346     6.7405     3.9019     2.6788 
   H  26    2.8899     5.7513     5.2262     7.5985     4.0976     2.8874 
   H  27    3.0815     6.1484     5.8727     8.0803     3.7016     2.6011 
   H  28    3.8574     6.0064     5.9771     7.9868     3.0124     2.0516 
   H  29    7.0680     1.5037     1.2180     3.2254     3.9652     3.4628 
   H  30    6.2705     2.2633     1.8103     4.0299     3.6556     2.9432 
   H  31    8.0502     2.2780     3.6060     4.0508     2.2947     2.7123 
   H  32    8.3778     1.5167     3.0199     3.2353     3.0748     3.3270 
   H  33    8.2611     0.9063     2.3948     2.7741     3.4920     3.5443 
   H  34    6.7866     5.5157     6.3170     7.4282     1.1766     1.9125 
   H  35    7.8782     4.7817     5.9051     6.5511     1.1766     2.4041 
   H  36    7.6561     5.7453     6.7447     7.5641     1.6200     2.6551 
   H  37    7.8110     4.9272     6.0236     6.7097     1.1766     2.3935 
   H  38    8.3822     4.1708     5.4660     5.8296     1.6200     2.7582 
   H  39    7.7059     3.5441     4.6949     5.3479     1.1766     2.0727 
   H  40    9.3869     1.2346     1.8396     0.8744     5.5730     5.4623 
   H  41   10.8151     2.6200     3.1408     0.6200     6.8691     6.8690 
   H  42    8.2882     2.7431     1.2347     2.8292     6.4024     5.8433 
   H  43   11.0141     3.5192     3.3533     1.7732     7.8594     7.6849 
   H  44    8.8687     4.3433     2.8292     4.0130     7.9356     7.2762 
   H  45   11.4573     4.8708     4.2100     3.3533     9.1517     8.8237 
   H  46   10.4852     5.1927     4.0130     4.2101     9.1845     8.6487 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1010     0.0000 
   C   9    1.9829     1.0000     0.0000 
   C  10    2.3495     4.4353     4.2757     0.0000 
   C  11    1.9753     3.9052     3.4018     1.6180     0.0000 
   C  12    2.5876     4.6579     4.2814     1.0000     1.0000     0.0000 
   C  13    2.9667     3.6820     4.3090     3.4118     4.3444     4.3118 
   C  14    2.7355     4.0914     4.4819     2.3949     3.6013     3.3623 
   C  15    4.0554     5.9740     5.3831     2.6766     2.0886     1.7320 
   C  16    5.0521     6.9710     6.3615     3.5128     3.0883     2.6457 
   C  17    5.6742     7.4620     6.7546     4.3964     3.7046     3.4641 
   C  18    5.4582     7.0614     6.2680     4.5981     3.5687     3.6055 
   C  19    6.6539     8.4610     7.7535     5.2445     4.6798     4.3589 
   C  20    6.2821     7.7427     6.8879     5.5796     4.4634     4.5826 
   C  21    7.3449     9.0375     8.2627     6.1232     5.3932     5.1962 
   C  22    7.1793     8.7095     7.8699     6.2695     5.3007     5.2915 
   H  23    0.6200     2.1635     1.7490     2.5526     1.7418     2.5475 
   H  24    0.4162     1.8656     1.9460     2.5815     2.3757     2.9287 
   H  25    2.1032     1.6185     0.6200     4.2382     3.1565     4.0998 
   H  26    2.6011     1.1993     0.6200     4.8935     3.9696     4.8732 
   H  27    2.6822     0.6200     1.1534     5.0282     4.4025     5.2019 
   H  28    2.4344     0.6200     1.6185     4.6897     4.3430     5.0220 
   H  29    2.5721     4.4263     3.8385     1.9782     0.6200     1.0911 
   H  30    1.9757     3.6738     3.0423     2.2160     0.6200     1.6012 
   H  31    2.5646     4.5719     4.5432     0.6200     2.2094     1.6060 
   H  32    2.9672     5.0552     4.8792     0.6200     1.9880     1.1033 
   H  33    3.0103     5.1085     4.8077     0.9063     1.6153     0.6200 
   H  34    2.8886     3.2479     3.9689     3.7543     4.4887     4.5876 
   H  35    3.1359     4.2192     4.7301     3.0149     4.1836     3.9797 
   H  36    3.5730     4.1227     4.8199     3.9642     4.9570     4.8894 
   H  37    3.1666     4.1636     4.7065     3.1552     4.2858     4.1118 
   H  38    3.2606     4.7066     5.0689     2.4797     3.8737     3.4787 
   H  39    2.4292     4.0555     4.3093     1.7750     3.0339     2.7460 
   H  40    4.7319     6.7235     6.1869     3.0018     2.8190     2.2145 
   H  41    6.1791     8.1878     7.6522     4.2848     4.2849     3.6200 
   H  42    4.8916     6.4518     5.6504     4.2069     3.0481     3.2069 
   H  43    6.8840     8.7647     8.1037     5.2919     4.9130     4.4726 
   H  44    6.2927     7.6136     6.7185     5.8207     4.5753     4.8212 
   H  45    7.9410     9.6520     8.8815     6.6473     5.9817     5.7415 
   H  46    7.6918     9.1506     8.2834     6.8647     5.8462     5.8808 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.1755     0.0000 
   C  15    6.0436     5.0707     0.0000 
   C  16    6.9209     5.8936     1.0000     0.0000 
   C  17    7.7755     6.7910     1.7320     1.0000     0.0000 
   C  18    7.8513     6.9626     2.0000     1.7320     1.0000     0.0000 
   C  19    8.6506     7.6251     2.6458     1.7321     1.0001     1.7321 
   C  20    8.7865     7.9285     3.0000     2.6457     1.7320     1.0000 
   C  21    9.5075     8.5162     3.4641     2.6458     1.7321     2.0000 
   C  22    9.5695     8.6536     3.6055     3.0000     2.0000     1.7320 
   H  23    3.5866     3.3175     3.8149     4.8136     5.3495     5.0442 
   H  24    2.6658     2.5816     4.4459     5.4396     6.0791     5.8735 
   H  25    4.7254     4.7679     5.0339     5.9902     6.3144     5.7724 
   H  26    4.7896     5.0443     5.9042     6.8695     7.2092     6.6652 
   H  27    4.2280     4.6950     6.4434     7.4338     7.8724     7.4126 
   H  28    3.4349     4.0122     6.4287     7.4286     7.9647     7.6048 
   H  29    4.9393     4.1465     1.5517     2.5453     3.1024     2.9497 
   H  30    4.6542     4.0258     2.3408     3.3223     3.7940     3.4918 
   H  31    3.0036     1.9046     3.2251     4.0014     4.9217     5.1793 
   H  32    3.8175     2.7174     2.5003     3.2148     4.1576     4.4893 
   H  33    4.3107     3.2609     1.8700     2.6332     3.5509     3.8533 
   H  34    0.6200     1.7162     6.3129     7.2270     8.0411     8.0443 
   H  35    0.7662     0.6200     5.6904     6.5120     7.4110     7.5771 
   H  36    0.6200     1.6196     6.6183     7.4769     8.3484     8.4490 
   H  37    0.6200     0.7662     5.8281     6.6586     7.5515     7.7035 
   H  38    1.6196     0.6200     5.1268     5.8803     6.8166     7.0753 
   H  39    1.7163     0.6200     4.4510     5.2755     6.1710     6.3492 
   H  40    6.4122     5.3555     0.8743     0.6200     1.6200     2.2901 
   H  41    7.6414     6.5263     2.2901     1.4158     1.8397     2.8292 
   H  42    7.3726     6.5306     1.7732     1.8396     1.4157     0.6200 
   H  43    8.7019     7.6356     2.8292     1.8397     1.4158     2.2901 
   H  44    8.9197     8.1209     3.3533     3.1407     2.2900     1.4158 
   H  45   10.0463     9.0335     4.0130     3.1408     2.2901     2.6200 
   H  46   10.1413     9.2427     4.2100     3.6200     2.6200     2.2901 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.0000     0.0000 
   C  21    1.0000     1.7321     0.0000 
   C  22    1.7321     1.0000     1.0001     0.0000 
   H  23    6.3432     5.8215     6.9772     6.7460     0.0000 
   H  24    7.0554     6.6981     7.7553     7.5952     0.9706     0.0000 
   H  25    7.3086     6.3490     7.7721     7.3384     1.6951     2.1863 
   H  26    8.2038     7.2255     8.6652     8.2181     2.3577     2.5451 
   H  27    8.8724     8.0412     9.4040     9.0224     2.6696     2.4733 
   H  28    8.9607     8.3118     9.5680     9.2704     2.6211     2.1192 
   H  29    4.0861     3.8533     4.7794     4.6817     2.2738     2.9790 
   H  30    4.7910     4.3069     5.4139     5.2065     1.5634     2.3918 
   H  31    5.7300     6.1674     6.6367     6.8299     2.8882     2.7100 
   H  32    4.9365     5.4868     5.8584     6.0982     3.1443     3.2010 
   H  33    4.3642     4.8501     5.2652     5.4736     3.0599     3.3089 
   H  34    8.9463     8.9521     9.7707     9.7733     3.4953     2.5317 
   H  35    8.2431     8.5398     9.1359     9.2712     3.7426     2.9167 
   H  36    9.2087     9.3903    10.0793    10.1627     4.1922     3.2580 
   H  37    8.3903     8.6621     9.2782     9.4023     3.7788     2.9277 
   H  38    7.6000     8.0590     8.5234     8.7316     3.8163     3.1463 
   H  39    7.0073     7.3187     7.8964     8.0363     2.9620     2.3647 
   H  40    2.2901     3.2380     3.2380     3.6200     4.5606     5.1016 
   H  41    1.7732     3.5192     2.7431     3.4849     6.0259     6.5393 
   H  42    2.2901     1.4158     2.6200     2.2900     4.4571     5.3078 
   H  43    0.6200     2.6200     1.4158     2.2901     6.6202     7.2751 
   H  44    2.6200     0.6200     2.2901     1.4157     5.7920     6.7056 
   H  45    1.4158     2.2901     0.6200     1.4158     7.5834     8.3498 
   H  46    2.2901     1.4158     1.4158     0.6200     7.2366     8.1079 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8958     0.0000 
   H  27    1.7273     1.0000     0.0000 
   H  28    2.2378     1.7391     0.8575     0.0000 
   H  29    3.5181     4.3733     4.8917     4.8941     0.0000 
   H  30    2.7128     3.5696     4.1145     4.1709     0.8053     0.0000 
   H  31    4.5816     5.1628     5.1829     4.7492     2.5968     2.7885 
   H  32    4.8170     5.4953     5.6472     5.3067     2.1930     2.6077 
   H  33    4.6653     5.4105     5.6746     5.4267     1.6732     2.2209 
   H  34    4.4386     4.4013     3.7568     2.9332     5.1010     4.7238 
   H  35    5.0781     5.2578     4.7977     4.0488     4.7419     4.5802 
   H  36    5.2668     5.2685     4.6334     3.8068     5.5479     5.2736 
   H  37    5.0722     5.2227     4.7336     3.9702     4.8520     4.6667 
   H  38    5.3285     5.6405     5.3122     4.6321     4.3714     4.3560 
   H  39    4.5220     4.9004     4.6730     4.0708     3.5594     3.4936 
   H  40    5.8662     6.7252     7.2182     7.1465     2.3520     3.1561 
   H  41    7.3209     8.1857     8.6854     8.6025     3.8146     4.6164 
   H  42    5.1526     6.0453     6.7963     7.0005     2.4375     2.9173 
   H  43    7.6877     8.5794     9.2034     9.2408     4.3466     5.0934 
   H  44    6.1541     7.0109     7.8693     8.1997     3.9874     4.3369 
   H  45    8.3920     9.2851    10.0219    10.1794     5.3713     6.0201 
   H  46    7.7337     8.6015     9.4367     9.7233     5.2301     5.7161 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8156     0.0000 
   H  33    1.3716     0.6379     0.0000 
   H  34    3.4178     4.2177     4.6606     0.0000 
   H  35    2.5180     3.3274     3.8789     1.3832     0.0000 
   H  36    3.5150     4.3302     4.8526     0.8768     1.0474     0.0000 
   H  37    2.6705     3.4823     4.0264     1.2400     0.1724     0.8768 
   H  38    1.9018     2.6655     3.2666     2.2176     0.8767     1.9043 
   H  39    1.2975     2.1130     2.6437     2.1787     1.2400     2.2176 
   H  40    3.4531     2.6513     2.1022     6.7474     5.9708     6.9539 
   H  41    4.6381     3.8240     3.3839     8.0297     7.1244     8.1451 
   H  42    4.8074     4.1698     3.5329     7.5367     7.1387     7.9779 
   H  43    5.7310     4.9209     4.3912     9.0349     8.2480     9.2399 
   H  44    6.4246     5.7886     5.1512     9.0442     8.7234     9.5315 
   H  45    7.1420     6.3511     5.7738    10.3259     9.6522    10.6104 
   H  46    7.4312     6.7069     6.0797    10.3300     9.8590    10.7385 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.0474     0.0000 
   H  39    1.3832     0.8768     0.0000 
   H  40    6.1216     5.3115     4.7413     0.0000 
   H  41    7.2852     6.3837     5.9327     1.4674     0.0000 
   H  42    7.2580     6.6844     5.9249     2.2900     3.1269     0.0000 
   H  43    8.4015     7.5602     7.0244     2.2901     1.3800     2.8059 
   H  44    8.8371     8.2945     7.5213     3.7058     4.1077     1.6200 
   H  45    9.7980     9.0153     8.4148     3.7058     3.0000     3.2400 
   H  46    9.9877     9.3325     8.6268     4.2400     4.0601     2.8059 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    3.2400     0.0000 
   H  45    1.6200     2.8059     0.0000 
   H  46    2.8059     1.6199     1.6200     0.0000 



ATOMIC CHARGES
  Br   1    0.0000000000
   O   2   -0.4589008664
   O   3   -0.2475125394
   O   4   -0.3761721019
   N   5    0.2434759405
   C   6   -0.0157012149
   C   7   -0.0157012149
   C   8   -0.0043904818
   C   9   -0.0043904818
   C  10    0.0277520307
   C  11    0.0277520307
   C  12    0.1133561049
   C  13   -0.0410160504
   C  14   -0.0410160504
   C  15    0.3408623167
   C  16    0.1767494397
   C  17   -0.0084052408
   C  18   -0.0555880339
   C  19   -0.0555880339
   C  20   -0.0614078299
   C  21   -0.0614078299
   C  22   -0.0617393907
   H  23    0.0852875022
   H  24    0.0852875022
   H  25    0.0321688767
   H  26    0.0321688767
   H  27    0.0321688767
   H  28    0.0321688767
   H  29    0.0355906635
   H  30    0.0355906635
   H  31    0.0355906635
   H  32    0.0355906635
   H  33    0.0737662727
   H  34    0.0778259375
   H  35    0.0778259375
   H  36    0.0778259375
   H  37    0.0778259375
   H  38    0.0778259375
   H  39    0.0778259375
   H  40    0.0761511924
   H  41    0.2109635471
   H  42    0.0621230743
   H  43    0.0621230743
   H  44    0.0617675912
   H  45    0.0617675912
   H  46    0.0617583644


BOND ANGLES
  12    2   15   C3   O3   C2    120.001
  16    4   41   C3   O3   HO    120.000
   6    5    7   C3  N3+   C3     23.077
   6    5   13   C3  N3+   C3    137.147
   6    5   14   C3  N3+   C3    150.853
   7    5   13   C3  N3+   C3    160.224
   7    5   14   C3  N3+   C3    127.776
  13    5   14   C3  N3+   C3     71.999
   5    6    8  N3+   C3   C3    149.353
   5    6   10  N3+   C3   C3     70.387
   5    6   24  N3+   C3   HC    140.520
   8    6   10   C3   C3   C3    140.260
   8    6   24   C3   C3   HC     70.127
  10    6   24   C3   C3   HC     70.133
   5    7    9  N3+   C3   C3    126.276
   5    7   11  N3+   C3   C3    115.223
   5    7   23  N3+   C3   HC    174.476
   9    7   11   C3   C3   C3    118.501
   9    7   23   C3   C3   HC     59.248
  11    7   23   C3   C3   HC     59.253
   6    8    9   C3   C3   C3     97.500
   6    8   27   C3   C3   HC    174.998
   6    8   28   C3   C3   HC     87.497
   9    8   27   C3   C3   HC     87.503
   9    8   28   C3   C3   HC    175.004
  27    8   28   HC   C3   HC     87.501
   7    9    8   C3   C3   C3     82.500
   7    9   25   C3   C3   HC     92.495
   7    9   26   C3   C3   HC    174.998
   8    9   25   C3   C3   HC    174.995
   8    9   26   C3   C3   HC     92.497
  25    9   26   HC   C3   HC     92.508
   6   10   12   C3   C3   C3    113.239
   6   10   31   C3   C3   HC     82.247
   6   10   32   C3   C3   HC    164.506
  12   10   31   C3   C3   HC    164.513
  12   10   32   C3   C3   HC     82.255
  31   10   32   HC   C3   HC     82.259
   7   11   12   C3   C3   C3    117.003
   7   11   29   C3   C3   HC    162.001
   7   11   30   C3   C3   HC     81.006
  12   11   29   C3   C3   HC     80.996
  12   11   30   C3   C3   HC    161.991
  29   11   30   HC   C3   HC     80.995
   2   12   10   O3   C3   C3    125.999
   2   12   11   O3   C3   C3    126.002
   2   12   33   O3   C3   HC     63.001
  10   12   11   C3   C3   C3    107.998
  10   12   33   C3   C3   HC     62.998
  11   12   33   C3   C3   HC    170.996
   5   13   34  N3+   C3   HC     89.999
   5   13   36  N3+   C3   HC    179.974
   5   13   37  N3+   C3   HC     90.001
  34   13   36   HC   C3   HC     90.000
  34   13   37   HC   C3   HC    179.974
  36   13   37   HC   C3   HC     90.000
   5   14   35  N3+   C3   HC     90.006
   5   14   38  N3+   C3   HC    179.974
   5   14   39  N3+   C3   HC     90.003
  35   14   38   HC   C3   HC     89.992
  35   14   39   HC   C3   HC    179.974
  38   14   39   HC   C3   HC     90.000
   2   15    3   O3   C2   O2    120.001
   2   15   16   O3   C2   C3    120.001
   3   15   16   O2   C2   C3    119.999
   4   16   15   O3   C3   C2    120.001
   4   16   17   O3   C3  Car    119.998
   4   16   40   O3   C3   HC     60.002
  15   16   17   C2   C3  Car    120.001
  15   16   40   C2   C3   HC     59.999
  17   16   40  Car   C3   HC    179.974
  16   17   18   C3  Car  Car    120.001
  16   17   19   C3  Car  Car    119.998
  18   17   19  Car  Car  Car    120.001
  17   18   20  Car  Car  Car    120.001
  17   18   42  Car  Car   HC    119.998
  20   18   42  Car  Car   HC    120.002
  17   19   21  Car  Car  Car    119.998
  17   19   43  Car  Car   HC    120.000
  21   19   43  Car  Car   HC    120.002
  18   20   22  Car  Car  Car    120.001
  18   20   44  Car  Car   HC    120.002
  22   20   44  Car  Car   HC    119.998
  19   21   22  Car  Car  Car    119.998
  19   21   45  Car  Car   HC    120.002
  22   21   45  Car  Car   HC    120.000
  20   22   21  Car  Car  Car    120.001
  20   22   46  Car  Car   HC    120.001
  21   22   46  Car  Car   HC    119.998


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


CHIRAL ATOMS
  45   21   22   46      0.026
  45   21   22   46      0.026
  45   21   22   46      0.026
  45   21   22   46      0.026