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Esmolol
Esmolol ID: API-28966
CAS:103598-03-4
Supplier:APIchem

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SMILES:O(CC(O)CNC(C)C)c1ccc(CCC(=O)OC)cc1	ChemMol.com
FORMULA: C16H25NO4
MASS: 295.3740
EXACT MASS: 295.1783583
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    6.2450     8.1853     0.0000 
   O   4    6.0000     8.0000     1.7320     0.0000 
   N   5    3.4641     2.0000     9.6437     9.1652     0.0000 
   C   6    1.7321     1.0001     7.9373     7.5498     1.7320     0.0000 
   C   7    2.6458     1.7321     8.7178     8.1854     1.0000     1.0000 
   C   8    4.3589     3.0000    10.4403     9.8489     1.0000     2.6457 
   C   9    1.0001     1.7321     7.0000     6.5574     2.6457     1.0000 
   C  10    5.1962     3.6056    11.3578    10.8167     1.7320     3.4641 
   C  11    4.5827     3.6056    10.3923     9.6437     1.7321     3.0000 
   C  12    3.0000     5.0000     3.4641     3.0000     6.2450     4.5826 
   C  13    4.0000     6.0000     2.6457     2.0000     7.2111     5.5678 
   C  14    1.0000     3.0000     5.2915     5.0000     4.3589     2.6458 
   C  15    2.6457     4.5826     3.6055     3.6055     6.0828     4.3589 
   C  16    2.6458     4.5826     4.3589     3.6056     5.5678     4.0000 
   C  17    1.7320     3.6055     4.5826     4.5826     5.1962     3.4641 
   C  18    1.7321     3.6056     5.1962     4.5826     4.5826     3.0000 
   C  19    4.5826     6.5574     1.7320     1.7320     7.9373     6.2450 
   C  20    5.5678     7.5498     1.0000     1.0000     8.8882     7.2111 
   C  21    7.2111     9.1651     1.0000     2.0000    10.5830     8.8882 
   H  22    2.2901     0.8744     8.5255     8.1661     1.2346     0.6200 
   H  23    2.4060     2.0296     8.2784     7.6680     1.5967     1.0813 
   H  24    3.1513     2.3452     9.0740     8.4394     1.0812     1.5968 
   H  25    4.3318     2.7431    10.5178    10.0242     0.8743     2.6008 
   H  26    3.5192     1.7733     9.7593     9.3864     0.6200     1.8397 
   H  27    1.0813     2.3451     6.5507     6.0148     3.1512     1.5967 
   H  28    1.5969     2.0296     7.3456     6.7707     2.4059     1.0812 
   H  29    5.5323     4.0751    11.6083    10.9821     2.1114     3.8121 
   H  30    4.0020     3.1880     9.7724     9.0318     1.5201     2.4825 
   H  31    4.8213     4.0602    10.4108     9.5669     2.2901     3.3533 
   H  32    5.1725     4.0751    11.0123    10.2566     2.1115     3.5505 
   H  33    5.7415     4.0601    11.9333    11.4195     2.2901     4.0130 
   H  34    4.9156     3.1879    11.1362    10.6847     1.5200     3.1995 
   H  35    4.5875     6.5860     2.4059     1.4332     7.7334     6.1177 
   H  36    3.9399     5.9239     3.1512     2.1944     6.9829     5.3983 
   H  37    2.6200     0.6200     8.7923     8.6200     1.7733     1.4158 
   H  38    3.1407     5.0104     3.2069     3.4849     6.6018     4.8708 
   H  39    3.1408     5.0104     4.4726     3.4849     5.8193     4.3433 
   H  40    4.0630     6.0148     2.1829     2.3451     7.4664     5.7557 
   H  41    4.8385     6.7707     1.4155     2.0295     8.2567     6.5416 
   H  42    1.8396     3.4849     4.8212     5.0104     5.2330     3.5192 
   H  43    1.8397     3.4849     5.7415     5.0104     4.2029     2.7431 
   H  44    7.3846     9.3023     1.1766     2.5558    10.8018     9.0888 
   H  45    7.8144     9.7747     1.6200     2.3715    11.1707     9.4829 
   H  46    7.0878     9.0684     1.1766     1.4955    10.3966     8.7271 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     3.4641     0.0000 
   C  10    2.6457     1.0000     4.3589     0.0000 
   C  11    2.0000     1.0001     3.6056     1.7321     0.0000 
   C  12    5.2915     7.0000     3.6056     7.9373     6.9283     0.0000 
   C  13    6.2450     7.9373     4.5826     8.8882     7.8103     1.0000 
   C  14    3.4641     5.1962     1.7321     6.0828     5.2916     2.0000 
   C  15    5.1962     6.9282     3.4641     7.8102     7.0000     1.0000 
   C  16    4.5826     6.2450     3.0000     7.2111     6.0828     1.0001 
   C  17    4.3589     6.0828     2.6458     6.9282     6.2450     1.7320 
   C  18    3.6055     5.2915     2.0000     6.2450     5.1962     1.7321 
   C  19    7.0000     8.7178     5.2915     9.6437     8.6603     1.7320 
   C  20    7.9373     9.6437     6.2450    10.5830     9.5394     2.6457 
   C  21    9.6437    11.3578     7.9373    12.2882    11.2694     4.3589 
   H  22    0.8743     2.2145     1.6200     2.9435     2.7431     5.1927 
   H  23    0.6200     2.1828     1.4156     3.1512     2.1943     4.8263 
   H  24    0.6200     1.4155     2.1829     2.4059     1.4332     5.6193 
   H  25    1.8397     0.6200     3.5191     0.8743     1.6200     7.1151 
   H  26    1.4158     1.4157     2.8292     1.8396     2.2901     6.4222 
   H  27    2.1829     3.8917     0.6200     4.8281     3.8982     3.1102 
   H  28    1.4155     3.1021     0.6200     4.0506     3.1102     3.8982 
   H  29    2.9083     1.1766     4.6402     0.6200     1.5201     8.1613 
   H  30    1.4956     1.1766     3.0148     2.1114     0.6200     6.3083 
   H  31    2.3716     1.6200     3.8242     2.2901     0.6200     6.9559 
   H  32    2.5558     1.1767     4.2047     1.5201     0.6200     7.5482 
   H  33    3.2380     1.6200     4.9340     0.6200     2.2901     8.5255 
   H  34    2.5121     1.1766     4.1517     0.6200     2.1115     7.7565 
   H  35    6.7558     8.4274     5.1245     9.3908     8.2506     1.5967 
   H  36    5.9981     7.6548     4.3997     8.6244     7.4597     1.0812 
   H  37    1.8397     2.7431     2.2901     3.2069     3.4850     5.6200 
   H  38    5.7415     7.4716     4.0130     8.3333     7.5792     1.4157 
   H  39    4.8212     6.4222     3.3533     7.4070     6.1648     1.4158 
   H  40    6.5507     8.2784     4.8263     9.1851     8.2754     1.4155 
   H  41    7.3456     9.0740     5.6193     9.9776     9.0713     2.1829 
   H  42    4.4726     6.1647     2.8292     6.9559     6.4222     2.2900 
   H  43    3.2069     4.8399     1.7732     5.8142     4.6695     2.2901 
   H  44    9.8833    11.6083     8.1613    12.5201    11.5684     4.6402 
   H  45   10.2247    11.9333     8.5255    12.8703    11.8231     4.9340 
   H  46    9.4387    11.1362     7.7565    12.0837    10.9973     4.1517 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    1.7320     1.7320     0.0000 
   C  16    1.7321     1.7321     1.7321     0.0000 
   C  17    2.6457     1.0000     1.0000     2.0000     0.0000 
   C  18    2.6458     1.0001     2.0000     1.0000     1.7321     0.0000 
   C  19    1.0000     3.6055     2.0000     2.6458     3.0000     3.4641 
   C  20    1.7320     4.5826     3.0000     3.4641     4.0000     4.3589 
   C  21    3.4641     6.2450     4.5826     5.1962     5.5678     6.0828 
   H  22    6.1810     3.2380     4.9340     4.6200     4.0131     3.6200 
   H  23    5.7557     3.1022     4.8211     4.0630     4.0507     3.1102 
   H  24    6.5416     3.8918     5.6149     4.8385     4.8282     3.8982 
   H  25    8.0774     5.2330     6.9559     6.4222     6.0634     5.4428 
   H  26    7.4071     4.4727     6.1648     5.8193     5.2330     4.8212 
   H  27    4.0630     1.4156     3.1022     2.4267     2.4059     1.4332 
   H  28    4.8385     2.1830     3.8918     3.1671     3.1513     2.1944 
   H  29    9.0888     6.3723     8.1043     7.3846     7.2581     6.4445 
   H  30    7.1917     4.6842     6.3870     5.4651     5.6452     4.5762 
   H  31    7.7952     5.4429     7.1151     6.0634     6.4222     5.2330 
   H  32    8.4291     5.9015     7.6142     6.7008     6.8485     5.8161 
   H  33    9.4829     6.6486     8.3704     7.8144     7.4716     6.8428 
   H  34    8.7271     5.8449     7.5557     7.0878     6.6399     6.1022 
   H  35    0.6200     3.5889     2.3451     2.1829     3.2657     3.1512 
   H  36    0.6200     2.9561     2.0295     1.4155     2.8113     2.4059 
   H  37    6.6200     3.6200     5.1927     5.1927     4.2100     4.2101 
   H  38    1.8396     2.2900     0.6200     2.2901     1.4158     2.6200 
   H  39    1.8397     2.2901     2.2901     0.6200     2.6200     1.4158 
   H  40    1.0812     3.1102     1.4332     2.4059     2.4267     3.1022 
   H  41    1.5968     3.8982     2.1944     3.1513     3.1671     3.8918 
   H  42    3.1407     1.4157     1.4158     2.6200     0.6200     2.2901 
   H  43    3.1408     1.4158     2.6200     1.4158     2.2901     0.6200 
   H  44    3.8121     6.4445     4.7390     5.5323     5.6972     6.3723 
   H  45    4.0130     6.8428     5.1927     5.7415     6.1810     6.6486 
   H  46    3.1995     6.1022     4.5067     4.9156     5.5055     5.8449 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.6457     1.7320     0.0000 
   H  22    6.8428     7.8144     9.4829     0.0000 
   H  23    6.5508     7.4664     9.1852     1.2868     0.0000 
   H  24    7.3456     8.2567     9.9776     1.4767     0.7971     0.0000 
   H  25    8.8105     9.7593    11.4562     2.0699     2.3955     1.7254 
   H  26    8.0774     9.0479    10.7175     1.2347     2.0354     1.6620 
   H  27    4.8263     5.7557     7.4664     2.2128     1.7321     2.5292 
   H  28    5.6193     6.5416     8.2567     1.6309     0.9350     1.7320 
   H  29    9.8833    10.8018    12.5201     3.3461     3.3355     2.5474 
   H  30    8.0403     8.9204    10.6501     2.3137     1.5992     0.8859 
   H  31    8.6824     9.5271    11.2590     3.1864     2.4187     1.7577 
   H  32    9.2803    10.1586    11.8888     3.2349     2.8002     2.0228 
   H  33   10.2247    11.1707    12.8703     3.4641     3.7599     3.0231 
   H  34    9.4387    10.3966    12.0837     2.6270     3.0828     2.4199 
   H  35    1.0813     1.4156     3.1022     6.7344     6.2450     7.0214 
   H  36    1.5968     2.1829     3.8917     6.0177     5.4746     6.2450 
   H  37    7.1725     8.1660     9.7747     1.0001     2.2861     2.3981 
   H  38    1.7732     2.7431     4.2029     5.4271     5.3920     6.1817 
   H  39    2.8292     3.5192     5.2330     4.9591     4.2619     5.0067 
   H  40    0.6200     1.5967     3.1512     6.3427     6.1314     6.9284 
   H  41    0.6200     1.0812     2.4059     7.1239     6.9285     7.7255 
   H  42    3.3533     4.3433     5.8193     4.0130     4.2428     4.9904 
   H  43    4.0130     4.8708     6.6018     3.3533     2.6630     3.4290 
   H  44    2.9083     2.1114     0.6200     9.6711     9.4504    10.2465 
   H  45    3.2380     2.2901     0.6200    10.0806     9.7565    10.5466 
   H  46    2.5121     1.5200     0.6200     9.3321     8.9551     9.7409 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.0000     0.0000 
   H  27    4.0148     3.3946     0.0000 
   H  28    3.2552     2.7169     0.7971     0.0000 
   H  29    1.3470     2.3470     5.0576     4.2641     0.0000 
   H  30    1.7346     2.1342     3.2849     2.5013     2.0379     0.0000 
   H  31    2.2400     2.8736     4.0288     3.2724     1.9721     0.8768 
   H  32    1.7346     2.5890     4.5133     3.7227     1.1121     1.2399 
   H  33    1.4158     2.2900     5.4201     4.6496     0.8768     2.7145 
   H  34    0.6950     1.4244     4.6701     3.9245     1.2400     2.3521 
   H  35    8.5939     7.9536     4.5826     5.3421     9.5671     7.6353 
   H  36    7.8377     7.2260     3.8383     4.5826     8.7880     6.8455 
   H  37    2.3801     1.3801     2.9097     2.4960     3.7270     3.1581 
   H  38    7.4716     6.6486     3.6870     4.4691     8.6481     6.9694 
   H  39    6.6526     6.1235     2.7467     3.4185     7.5320     5.5563 
   H  40    8.3407     7.5765     4.3994     5.1964     9.4503     7.6565 
   H  41    9.1309     8.3563     5.1964     5.9935    10.2465     8.4522 
   H  42    6.0828     5.1962     2.7169     3.3947     7.3301     5.8406 
   H  43    5.0431     4.5048     1.1541     1.7992     5.9725     4.0512 
   H  44   11.6761    10.9032     7.7211     8.5168    12.7780    10.9484 
   H  45   12.0430    11.3152     8.0442     8.8312    13.0919    11.2046 
   H  46   11.2661    10.5650     7.2558     8.0361    12.2882    10.3803 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    2.8059     1.9722     0.0000 
   H  34    2.7145     2.0380     0.8768     0.0000 
   H  35    8.2004     8.8665     9.9917     9.2527     0.0000 
   H  36    7.4042     8.0747     9.2289     8.5030     0.7971     0.0000 
   H  37    4.0017     3.8840     3.6056     2.7290     7.2057     6.5409 
   H  38    7.7106     8.1906     8.8822     8.0540     2.3980     2.2859 
   H  39    6.0828     6.7754     8.0195     7.3326     2.1355     1.3414 
   H  40    8.3340     8.8944     9.7564     8.9550     1.4515     1.6888 
   H  41    9.1248     9.6905    10.5466     9.7409     1.6889     2.2064 
   H  42    6.6526     7.0104     7.4716     6.6187     3.7574     3.3700 
   H  43    4.6695     5.2883     6.4222     5.7190     3.5955     2.8161 
   H  44   11.5870    12.1884    13.0919    12.2882     3.5240     4.2936 
   H  45   11.7968    12.4417    13.4558    12.6751     3.6063     4.4027 
   H  46   10.9563    11.6147    12.6751    11.9079     2.7563     3.5532 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    5.6083     0.0000 
   H  39    5.6083     2.8059     0.0000 
   H  40    6.6257     1.1541     2.7169     0.0000 
   H  41    7.3770     1.7992     3.3947     0.7971     0.0000 
   H  42    4.0601     1.6200     3.2400     2.7467     3.4185     0.0000 
   H  43    4.0601     3.2400     1.6200     3.6870     4.4691     2.8059 
   H  44    9.9033     4.2961     5.6264     3.3355     2.5474     5.8870 
   H  45   10.3854     4.8212     5.7415     3.7599     3.0231     6.4384 
   H  46    9.6841     4.2001     4.8869     3.0828     2.4199     5.8173 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    6.9178     0.0000 
   H  45    7.1535     0.8768     0.0000 
   H  46    6.3310     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4893643753
   O   2   -0.3871630580
   O   3   -0.4679169119
   O   4   -0.2508519843
   N   5   -0.3112174179
   C   6    0.1015257881
   C   7    0.0253821106
   C   8    0.0020733802
   C   9    0.1165806854
   C  10   -0.0499409732
   C  11   -0.0499409732
   C  12   -0.0466183785
   C  13   -0.0176105080
   C  14    0.1206424570
   C  15   -0.0551069713
   C  16   -0.0551069713
   C  17   -0.0196815857
   C  18   -0.0196815857
   C  19    0.0488899828
   C  20    0.3071296025
   C  21    0.0816560665
   H  22    0.0639965876
   H  23    0.0450457433
   H  24    0.0450457433
   H  25    0.0454845068
   H  26    0.1222676684
   H  27    0.0722959021
   H  28    0.0722959021
   H  29    0.0244574670
   H  30    0.0244574670
   H  31    0.0244574670
   H  32    0.0244574670
   H  33    0.0244574670
   H  34    0.0244574670
   H  35    0.0318341016
   H  36    0.0318341016
   H  37    0.2099797349
   H  38    0.0621416715
   H  39    0.0621416715
   H  40    0.0380670149
   H  41    0.0380670149
   H  42    0.0654086906
   H  43    0.0654086906
   H  44    0.0660873579
   H  45    0.0660873579
   H  46    0.0660873579


BOND ANGLES
   9    1   14   C3   O3  Car    119.998
   6    2   37   C3   O3   HO    119.998
  20    3   21   C2   O3   C3    120.001
   7    5    8   C3   N3   C3    120.001
   7    5   26   C3   N3   HC    120.002
   8    5   26   C3   N3   HC    119.998
   2    6    7   O3   C3   C3    120.001
   2    6    9   O3   C3   C3    119.998
   2    6   22   O3   C3   HC     60.002
   7    6    9   C3   C3   C3    120.001
   7    6   22   C3   C3   HC     59.999
   9    6   22   C3   C3   HC    179.974
   5    7    6   N3   C3   C3    120.001
   5    7   23   N3   C3   HC    159.996
   5    7   24   N3   C3   HC     79.997
   6    7   23   C3   C3   HC     80.004
   6    7   24   C3   C3   HC    160.002
  23    7   24   HC   C3   HC     79.999
   5    8   10   N3   C3   C3    120.001
   5    8   11   N3   C3   C3    120.001
   5    8   25   N3   C3   HC     60.002
  10    8   11   C3   C3   C3    119.998
  10    8   25   C3   C3   HC     59.998
  11    8   25   C3   C3   HC    179.974
   1    9    6   O3   C3   C3    119.998
   1    9   27   O3   C3   HC     79.998
   1    9   28   O3   C3   HC    160.005
   6    9   27   C3   C3   HC    160.004
   6    9   28   C3   C3   HC     79.997
  27    9   28   HC   C3   HC     80.007
   8   10   29   C3   C3   HC     90.000
   8   10   33   C3   C3   HC    179.974
   8   10   34   C3   C3   HC     90.000
  29   10   33   HC   C3   HC     90.000
  29   10   34   HC   C3   HC    179.974
  33   10   34   HC   C3   HC     90.000
   8   11   30   C3   C3   HC     89.996
   8   11   31   C3   C3   HC    179.974
   8   11   32   C3   C3   HC     90.004
  30   11   31   HC   C3   HC     90.000
  30   11   32   HC   C3   HC    179.974
  31   11   32   HC   C3   HC     90.000
  13   12   15   C3  Car  Car    120.001
  13   12   16   C3  Car  Car    119.998
  15   12   16  Car  Car  Car    120.001
  12   13   19  Car   C3   C3    120.001
  12   13   35  Car   C3   HC    159.996
  12   13   36  Car   C3   HC     79.997
  19   13   35   C3   C3   HC     80.004
  19   13   36   C3   C3   HC    160.002
  35   13   36   HC   C3   HC     79.999
   1   14   17   O3  Car  Car    120.001
   1   14   18   O3  Car  Car    119.998
  17   14   18  Car  Car  Car    120.001
  12   15   17  Car  Car  Car    120.001
  12   15   38  Car  Car   HC    119.998
  17   15   38  Car  Car   HC    120.002
  12   16   18  Car  Car  Car    119.998
  12   16   39  Car  Car   HC    120.000
  18   16   39  Car  Car   HC    120.002
  14   17   15  Car  Car  Car    120.001
  14   17   42  Car  Car   HC    119.998
  15   17   42  Car  Car   HC    120.002
  14   18   16  Car  Car  Car    119.998
  14   18   43  Car  Car   HC    120.000
  16   18   43  Car  Car   HC    120.002
  13   19   20   C3   C3   C2    120.001
  13   19   40   C3   C3   HC     79.995
  13   19   41   C3   C3   HC    160.002
  20   19   40   C2   C3   HC    160.004
  20   19   41   C2   C3   HC     79.997
  40   19   41   HC   C3   HC     80.007
   3   20    4   O3   C2   O2    119.999
   3   20   19   O3   C2   C3    120.001
   4   20   19   O2   C2   C3    120.001
   3   21   44   O3   C3   HC     90.000
   3   21   45   O3   C3   HC    179.974
   3   21   46   O3   C3   HC     90.000
  44   21   45   HC   C3   HC     90.000
  44   21   46   HC   C3   HC    179.974
  45   21   46   HC   C3   HC     90.000


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


CHIRAL ATOMS
  41   19   20    4    179.974