Sign In Join Free

Products Information

Maltose
Maltose ID: API-36761
CAS:69-79-4
Supplier:APIchem

Get a quote


SMILES:O(C1C(O)C(O)C(OC1CO)O)C1OC(C(O)C(O)C1O)CO	ChemMol.com
FORMULA: C12H22O11
MASS: 342.2965
EXACT MASS: 342.1162115
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    2.6458     2.6457     0.0000 
   O   4    2.0000     3.6055     3.0000     0.0000 
   O   5    2.0000     2.6458     4.5826     3.4641     0.0000 
   O   6    3.4641     3.0000     5.5678     5.2915     2.0000     0.0000 
   O   7    4.0000     2.6457     5.1961     6.0000     3.4641     2.0000 
   O   8    3.4641     4.5826     2.6458     2.0000     5.2915     6.9282 
   O   9    4.0000     4.3589     1.7321     3.4641     6.0000     7.2111 
   O  10    3.0000     1.7320     2.0000     4.3589     4.3589     4.5826 
   O  11    4.3590     2.6458     4.5826     6.2450     4.5826     3.6056 
   C  12    1.0000     2.0000     1.7321     1.7320     3.0000     4.3589 
   C  13    1.7320     3.0000     2.0000     1.0000     3.6055     5.1962 
   C  14    1.0001     1.0000     3.0000     3.0000     1.7321     2.6457 
   C  15    1.7321     1.7320     1.0000     2.6458     3.6056     4.5826 
   C  16    1.7321     1.7320     4.0000     3.6056     1.0001     1.7320 
   C  17    2.6458     2.0000     4.5826     4.5826     1.7321     1.0000 
   C  18    3.0000     1.7320     4.3589     5.0000     2.6458     1.7320 
   C  19    2.6457     3.6056     1.7321     1.7320     4.5826     6.0828 
   C  20    2.6458     1.0000     3.4641     4.5826     3.0000     2.6457 
   C  21    3.0000     3.4641     1.0001     2.6457     5.0000     6.2450 
   C  22    2.0000     1.0000     1.7320     3.4641     3.4641     4.0000 
   C  23    3.4641     1.7320     3.6055     5.2915     4.0000     3.4641 
   H  24    0.9341     1.1500     1.9294     2.5045     2.6782     3.7111 
   H  25    1.0828     2.6782     2.5343     0.9341     2.7879     4.4802 
   H  26    0.9341     1.8500     3.5032     2.6781     1.0828     2.6216 
   H  27    2.5045     1.9294     0.9341     3.4601     4.2394     4.9267 
   H  28    1.0828     1.9294     3.6500     2.7879     0.9341     2.5045 
   H  29    2.6216     2.5343     4.9267     4.3787     1.0829     0.9341 
   H  30    3.5032     2.5045     5.1500     5.4747     2.6216     1.0828 
   H  31    2.6216     0.9341     2.7609     4.3786     3.5032     3.4601 
   H  32    3.4601     4.2394     1.9294     2.5045     5.4196     6.8609 
   H  33    3.5032     3.5669     0.9341     3.4601     5.4747     6.5017 
   H  34    2.1944     0.6592     2.3450     3.8917     3.3039     3.5476 
   H  35    1.4333     0.6592     2.0295     3.1022     2.8556     3.5476 
   H  36    3.1022     1.4155     2.9898     4.8263     3.9399     3.7220 
   H  37    3.8918     2.1829     3.6167     5.6193     4.5875     4.0761 
   H  38    2.6199     4.2100     3.3533     0.6200     4.0130     5.8808 
   H  39    2.6200     3.1408     5.1927     4.0130     0.6200     1.7733 
   H  40    4.0130     3.3533     5.9770     5.8808     2.6200     0.6200 
   H  41    4.3433     3.1407     5.7414     6.3328     3.5191     1.7732 
   H  42    4.0130     5.0104     2.8292     2.6200     5.8808     7.4716 
   H  43    4.3433     4.4726     1.8397     4.0130     6.3328     7.4070 
   H  44    3.3533     2.2901     1.7732     4.4726     4.8708     5.1927 
   H  45    4.8708     3.1408     4.8212     6.7055     5.1928     4.2100 

              O   7      O   8      O   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    7.2111     0.0000 
   O   9    6.9282     2.0000     0.0000 
   O  10    3.6055     4.5826     3.6056     0.0000 
   O  11    1.7321     7.0000     6.2450     2.6458     0.0000 
   C  12    4.5826     2.6457     3.0000     2.6458     4.5826     0.0000 
   C  13    5.5677     1.7320     2.6457     3.4641     5.5678     1.0000 
   C  14    2.9999     4.3589     4.5826     2.6457     3.4641     1.7321 
   C  15    4.3589     3.0000     2.6458     1.7320     4.0000     1.0001 
   C  16    2.6457     5.1962     5.5678     3.4641     3.6055     2.6458 
   C  17    1.7320     6.0828     6.2450     3.6055     3.0000     3.4641 
   C  18    1.0000     6.2450     6.0828     3.0000     2.0000     3.6056 
   C  19    6.2450     1.0000     1.7320     3.6055     6.0000     1.7320 
   C  20    1.7320     5.5677     5.1962     2.0000     1.7321     3.0000 
   C  21    6.0828     1.7320     1.0000     3.0000     5.5678     2.0000 
   C  22    3.4641     4.0000     3.4641     1.0000     3.0000     1.7321 
   C  23    2.0000     6.0000     5.2915     1.7320     1.0001     3.6055 
   H  24    3.7513     3.4601     3.5032     2.0790     3.7513     0.8501 
   H  25    5.0766     2.5045     3.4601     3.5669     5.3219     0.9341 
   H  26    3.5032     4.3442     4.9267     3.4601     4.2217     1.9294 
   H  27    4.3442     3.5032     2.6216     1.0828     3.6500     1.8500 
   H  28    3.4601     4.4802     5.0767     3.5669     4.2395     2.0791 
   H  29    2.5044     6.0723     6.5017     4.2394     3.8500     3.5669 
   H  30    0.9341     6.8828     6.8609     3.8500     2.5343     4.2394 
   H  31    2.5045     5.0766     4.4802     1.1500     1.9294     2.6782 
   H  32    6.8828     0.9341     1.0828     3.9271     6.4671     2.5045 
   H  33    6.0722     2.5045     0.9341     2.6781     5.3219     2.5343 
   H  34    2.8556     4.5875     4.0761     1.0812     2.4267     2.1829 
   H  35    3.3038     3.9399     3.7220     1.5967     3.1671     1.4156 
   H  36    2.5068     5.4215     4.6716     1.1267     1.5968     3.1102 
   H  37    2.5068     6.1381     5.2294     1.6279     1.0812     3.8982 
   H  38    6.6199     1.7732     3.5191     4.8707     6.8428     2.2900 
   H  39    3.5191     5.8808     6.6200     4.8708     4.8213     3.6200 
   H  40    1.7732     7.4716     7.6540     4.8212     3.4849     4.8708 
   H  41    0.6200     7.6540     7.4716     4.2100     2.2901     5.0104 
   H  42    7.6540     0.6200     1.7732     4.8212     7.3297     3.1407 
   H  43    6.9559     2.6200     0.6201     3.4849     6.1257     3.3533 
   H  44    4.2100     4.4186     3.2069     0.6200     3.1408     2.8292 
   H  45    2.2901     7.3297     6.4222     2.8292     0.6200     5.0105 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6458     0.0000 
   C  15    1.7321     2.0000     0.0000 
   C  16    3.4641     1.0000     3.0000     0.0000 
   C  17    4.3589     1.7320     3.6055     1.0000     0.0000 
   C  18    4.5826     2.0000     3.4641     1.7320     1.0000     0.0000 
   C  19    1.0000     3.4641     2.0000     4.3589     5.1962     5.2915 
   C  20    4.0000     1.7320     2.6457     2.0000     1.7320     1.0000 
   C  21    1.7320     3.6056     1.7321     4.5826     5.2915     5.1962 
   C  22    2.6458     1.7320     1.0000     2.6457     3.0000     2.6457 
   C  23    4.5826     2.6457     2.9999     2.9999     2.6457     1.7320 
   H  24    1.8500     1.0828     0.9341     2.0791     2.7609     2.7879 
   H  25    0.8500     2.0791     1.9294     2.7609     3.7111     4.0771 
   H  26    2.6215     0.8501     2.5343     0.9341     1.9294     2.5343 
   H  27    2.5045     2.5343     0.8500     3.5032     3.9271     3.5669 
   H  28    2.7609     0.9341     2.6782     0.8501     1.8500     2.5045 
   H  29    4.3443     1.9294     3.9271     0.9341     0.8500     1.8500 
   H  30    5.1790     2.5342     4.2216     1.9293     0.9341     0.8500 
   H  31    3.6500     1.9293     2.0790     2.5342     2.5045     1.8500 
   H  32    1.8500     4.2217     2.5343     5.1500     5.9475     5.9601 
   H  33    2.5045     3.9271     1.9294     4.9267     5.5157     5.2652 
   H  34    3.1512     1.6278     1.5967     2.3875     2.5564     2.0784 
   H  35    2.4060     1.1267     1.0812     2.0784     2.5564     2.3875 
   H  36    4.0630     2.4059     2.4267     2.9560     2.8113     2.0295 
   H  37    4.8385     3.1512     3.1671     3.5888     3.2657     2.3451 
   H  38    1.4157     3.6200     3.1408     4.2100     5.1927     5.6199 
   H  39    4.2100     2.2901     4.2101     1.4158     1.8397     2.8292 
   H  40    5.7415     3.1407     5.0104     2.2900     1.4158     1.8397 
   H  41    5.9770     3.3532     4.8707     2.8291     1.8396     1.4158 
   H  42    2.2901     4.8708     3.3533     5.7415     6.6018     6.7055 
   H  43    3.1408     4.8212     2.8292     5.8193     6.4222     6.1648 
   H  44    3.5191     3.1407     1.8396     4.0130     4.2100     3.6200 
   H  45    5.9770     4.0130     4.3433     4.2100     3.6200     2.6200 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.5826     0.0000 
   C  21    1.0000     4.3589     0.0000 
   C  22    3.0000     1.7320     2.6458     0.0000 
   C  23    5.0000     1.0000     4.5826     2.0000     0.0000 
   H  24    2.5045     2.1500     2.5343     1.0828     2.7878     0.0000 
   H  25    1.8500     3.6500     2.5045     2.6216     4.3786     1.6040 
   H  26    3.5669     2.5045     3.9271     2.5045     3.4601     1.6179 
   H  27    2.5343     2.6215     1.9294     0.9341     2.6781     1.6039 
   H  28    3.7111     2.5343     4.0771     2.6216     3.5032     1.7579 
   H  29    5.2652     2.5045     5.5157     3.5032     3.4601     3.0112 
   H  30    5.9601     1.8500     5.9475     3.4601     2.5045     3.4673 
   H  31    4.0771     0.8500     3.7111     1.0828     0.9341     1.8754 
   H  32    0.8500     5.1790     0.9341     3.5032     5.4747     3.2043 
   H  33    1.8500     4.3442     0.8501     2.6215     4.3786     2.8500 
   H  34    3.5888     1.1267     3.2657     0.6199     1.4332     1.3953 
   H  35    2.9561     1.6278     2.8113     0.6199     2.1943     0.5995 
   H  36    4.4225     1.0812     3.9717     1.4332     0.6199     2.3315 
   H  37    5.1441     1.5968     4.6148     2.1944     0.6200     3.1281 
   H  38    1.8396     5.1927     2.8291     4.0130     5.8808     3.0937 
   H  39    5.1927     3.3533     5.6200     4.0131     4.3433     3.2787 
   H  40    6.6018     2.8292     6.7056     4.3433     3.5191     4.1764 
   H  41    6.7055     2.2901     6.6018     4.0130     2.6200     4.2011 
   H  42    1.4158     5.9770     1.8396     4.3433     6.3328     3.9197 
   H  43    2.2901     5.2330     1.4158     3.5191     5.2100     3.7403 
   H  44    3.4849     2.6200     2.7431     1.4158     2.2901     2.4194 
   H  45    6.3328     2.2901     5.8193     3.3533     1.4158     4.2011 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.8634     0.0000 
   H  27    2.7781     3.2078     0.0000 
   H  28    1.9918     0.1500     3.3418     0.0000 
   H  29    3.5948     1.7321     4.3920     1.6039     0.0000 
   H  30    4.5826     2.8500     4.3895     2.7781     1.6039     0.0000 
   H  31    3.4771     2.7781     1.8634     2.8500     3.2043     2.7000 
   H  32    2.7000     4.3895     2.8500     4.5357     6.0678     6.6701 
   H  33    3.2043     4.3920     1.7320     4.5407     5.8558     6.0677 
   H  34    2.9992     2.4709     1.4963     2.5619     3.1608     2.9129 
   H  35    2.2031     1.8846     1.4254     2.0023     2.9694     3.1409 
   H  36    3.9355     3.2524     2.0602     3.3197     3.5627     2.8633 
   H  37    4.7319     3.9867     2.6856     4.0418     4.0777     3.0950 
   H  38    1.5504     3.2786     3.9196     3.3827     4.9608     6.0896 
   H  39    3.3827     1.7000     4.8191     1.5505     1.0149     2.6121 
   H  40    5.0507     3.2037     5.2773     3.0937     1.5504     1.0148 
   H  41    5.4261     3.7403     4.9116     3.6748     2.4758     0.9071 
   H  42    3.0937     4.9116     3.7403     5.0507     6.6320     7.3750 
   H  43    3.9197     5.2508     2.6121     5.4004     6.7506     6.9716 
   H  44    3.7631     3.9197     1.0148     4.0373     4.8191     4.4700 
   H  45    5.7943     4.7939     3.8901     4.8192     4.4700     3.1327 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    4.5826     0.0000 
   H  33    3.5948     1.6040     0.0000 
   H  34    0.4992     4.1182     3.2177     0.0000 
   H  35    1.2766     3.5803     2.9608     0.7970     0.0000 
   H  36    0.4839     4.8707     3.7589     0.9363     1.7327     0.0000 
   H  37    1.2708     5.5341     4.2986     1.7328     2.5296     0.7971 
   H  38    4.9608     2.4758     3.6748     4.4690     3.6870     5.3995 
   H  39    3.9460     6.0325     6.0897     3.7988     3.4162     4.3562 
   H  40    3.6748     7.3610     6.9072     3.8376     3.9475     3.8678 
   H  41    3.0937     7.3750     6.6320     3.4161     3.7988     3.1205 
   H  42    5.4261     0.9071     2.4759     4.9496     4.3562     5.7366 
   H  43    4.4643     1.7000     0.9071     4.1067     3.8678     4.5937 
   H  44    1.7700     3.6760     2.2737     1.6620     2.0354     1.7102 
   H  45    2.3324     6.7380     5.4893     2.8284     3.6051     1.9203 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.1882     0.0000 
   H  39    4.9496     4.5379     0.0000 
   H  40    4.1067     6.4759     2.3716     0.0000 
   H  41    3.1205     6.9507     3.4641     1.3800     0.0000 
   H  42    6.4181     2.3716     6.4759     8.0021     8.1202     0.0000 
   H  43    5.0762     4.1077     6.9508     7.8144     7.5228     2.3716 
   H  44    2.0750     4.9339     5.4053     5.4400     4.8185     4.5826 
   H  45    1.2045     7.2919     5.4400     4.0601     2.8059     7.6200 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    3.0074     0.0000 
   H  45    6.2450     3.2380     0.0000 



ATOMIC CHARGES
   O   1   -0.3401392700
   O   2   -0.3405201815
   O   3   -0.3406923650
   O   4   -0.3863908710
   O   5   -0.3841039373
   O   6   -0.3864008834
   O   7   -0.3864882690
   O   8   -0.3841100618
   O   9   -0.3648790754
   O  10   -0.3923660645
   O  11   -0.3923661820
   C  12    0.1184099814
   C  13    0.1144196798
   C  14    0.1884356587
   C  15    0.1133635253
   C  16    0.1341243642
   C  17    0.1140614688
   C  18    0.1118957571
   C  19    0.1339366507
   C  20    0.1130051432
   C  21    0.1853949809
   C  22    0.0730249900
   C  23    0.0730151421
   H  24    0.0650517730
   H  25    0.0647678387
   H  26    0.0937525857
   H  27    0.0646773891
   H  28    0.0670952863
   H  29    0.0647581102
   H  30    0.0646728421
   H  31    0.0646676548
   H  32    0.0670893239
   H  33    0.0935445050
   H  34    0.0583702735
   H  35    0.0583702735
   H  36    0.0583701609
   H  37    0.0583701609
   H  38    0.2100051762
   H  39    0.2101104719
   H  40    0.2100050343
   H  41    0.2100035480
   H  42    0.2101103772
   H  43    0.2125609721
   H  44    0.2095080311
   H  45    0.2095080306


BOND ANGLES
  12    1   14   C3   O3   C3    119.998
  14    2   20   C3   O3   C3    119.999
  15    3   21   C3   O3   C3    119.998
  13    4   38   C3   O3   HO    119.998
  16    5   39   C3   O3   HO    119.998
  17    6   40   C3   O3   HO    120.002
  18    7   41   C3   O3   HO    120.001
  19    8   42   C3   O3   HO    120.001
  21    9   43   C3   O3   HO    119.997
  22   10   44   C3   O3   HO    120.001
  23   11   45   C3   O3   HO    120.000
   1   12   13   O3   C3   C3    120.001
   1   12   15   O3   C3   C3    119.998
   1   12   24   O3   C3   HC     60.003
  13   12   15   C3   C3   C3    120.001
  13   12   24   C3   C3   HC    179.974
  15   12   24   C3   C3   HC     59.995
   4   13   12   O3   C3   C3    119.999
   4   13   19   O3   C3   C3    120.001
   4   13   25   O3   C3   HC     59.999
  12   13   19   C3   C3   C3    120.001
  12   13   25   C3   C3   HC     59.999
  19   13   25   C3   C3   HC    179.974
   1   14    2   O3   C3   O3    120.001
   1   14   16   O3   C3   C3    119.998
   1   14   26   O3   C3   HC     59.995
   2   14   16   O3   C3   C3    120.001
   2   14   26   O3   C3   HC    179.974
  16   14   26   C3   C3   HC     60.003
   3   15   12   O3   C3   C3    119.998
   3   15   22   O3   C3   C3    120.001
   3   15   27   O3   C3   HC     59.999
  12   15   22   C3   C3   C3    120.001
  12   15   27   C3   C3   HC    179.974
  22   15   27   C3   C3   HC     60.001
   5   16   14   O3   C3   C3    119.998
   5   16   17   O3   C3   C3    120.001
   5   16   28   O3   C3   HC     59.995
  14   16   17   C3   C3   C3    120.001
  14   16   28   C3   C3   HC     60.003
  17   16   28   C3   C3   HC    179.974
   6   17   16   O3   C3   C3    120.001
   6   17   18   O3   C3   C3    120.001
   6   17   29   O3   C3   HC     59.999
  16   17   18   C3   C3   C3    119.999
  16   17   29   C3   C3   HC     60.001
  18   17   29   C3   C3   HC    179.974
   7   18   17   O3   C3   C3    119.999
   7   18   20   O3   C3   C3    120.001
   7   18   30   O3   C3   HC     59.999
  17   18   20   C3   C3   C3    120.001
  17   18   30   C3   C3   HC     59.999
  20   18   30   C3   C3   HC    179.974
   8   19   13   O3   C3   C3    120.001
   8   19   21   O3   C3   C3    119.999
   8   19   32   O3   C3   HC     59.999
  13   19   21   C3   C3   C3    120.001
  13   19   32   C3   C3   HC    179.974
  21   19   32   C3   C3   HC     59.999
   2   20   18   O3   C3   C3    120.001
   2   20   23   O3   C3   C3    119.999
   2   20   31   O3   C3   HC     59.999
  18   20   23   C3   C3   C3    120.001
  18   20   31   C3   C3   HC    179.974
  23   20   31   C3   C3   HC     59.999
   3   21    9   O3   C3   O3    119.998
   3   21   19   O3   C3   C3    120.001
   3   21   33   O3   C3   HC     59.995
   9   21   19   O3   C3   C3    120.001
   9   21   33   O3   C3   HC     60.003
  19   21   33   C3   C3   HC    179.974
  10   22   15   O3   C3   C3    119.999
  10   22   34   O3   C3   HC     80.000
  10   22   35   O3   C3   HC    160.002
  15   22   34   C3   C3   HC    160.002
  15   22   35   C3   C3   HC     80.000
  34   22   35   HC   C3   HC     80.002
  11   23   20   O3   C3   C3    120.001
  11   23   36   O3   C3   HC    159.999
  11   23   37   O3   C3   HC     79.990
  20   23   36   C3   C3   HC     80.000
  20   23   37   C3   C3   HC    160.009
  36   23   37   HC   C3   HC     80.009


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


CHIRAL ATOMS
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026
  31   20   23   37      0.026