SMILES:c1(c(cnn1CCO)N)N.S(=O)(=O)(O)O	OMe

FORMULA: C5H12N4O5S
MASS: 240.2376
EXACT MASS: 240.0528405
INTERATOMIC DISTANCES

              C   1      S   2      C   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    5.3412     0.0000 
   C   3    0.8288     5.9515     0.0000 
   N   4    0.8280     4.6152     1.3401     0.0000 
   N   5    1.3380     4.8695     1.3390     0.8259     0.0000 
   C   6    1.3372     5.6925     0.8269     1.3361     0.8253     0.0000 
   O   7    5.3657     0.8250     5.8875     4.5838     4.6976     5.5201 
   O   8    5.4269     0.8250     6.1110     4.7748     5.1540     5.9597 
   N   9    0.8259     5.5901     1.4482     1.4982     2.1483     2.1263 
   N  10    1.4160     6.7226     0.8277     2.1133     2.1599     1.5276 
   O  11    4.5169     0.8250     5.1355     3.7971     4.0840     4.9029 
   O  12    6.1657     0.8250     6.7697     5.4354     5.6663     6.4910 
   C  13    1.4684     3.8730     2.1372     0.8233     1.4723     2.1355 
   O  14    2.9007     2.4414     3.5236     2.1835     2.5509     3.3487 
   C  15    2.2071     3.2058     2.7501     1.4250     1.7206     2.5228 

              O   7      O   8      N   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.6500     0.0000 
   N   9    5.7290     5.5547     0.0000 
   N  10    6.6913     6.8376     1.6504     0.0000 
   O  11    1.1609     1.1609     4.7707     5.9014     0.0000 
   O  12    1.1726     1.1726     6.4110     7.5447     1.6500     0.0000 
   C  13    3.9247     3.9786     1.8366     2.8640     3.0485     4.6976 
   O  14    2.5246     2.6129     3.2058     4.2833     1.6184     3.2654 
   C  15    3.1620     3.4370     2.6595     3.5379     2.3972     4.0211 

              C  13      O  14      C  15
              ---------------------------------
   C  13    0.0000 
   O  14    1.4333     0.0000 
   C  15    0.8275     0.8305     0.0000 



ATOMIC CHARGES
   C   1    0.1853225981
   S   2    0.2665570440
   C   3    0.1442013855
   N   4   -0.2309489283
   N   5   -0.1649572727
   C   6    0.1410886549
   O   7   -0.1133202573
   O   8   -0.1133202573
   N   9   -0.1060037563
   N  10   -0.1233265845
   O  11   -0.0199582647
   O  12   -0.0199582647
   C  13    0.1644278373
   O  14   -0.2181801342
   C  15    0.2083762002


BOND ANGLES
   6    5    4  Car  Nar  Nar    108.028
   5    4    1  Nar  Nar  Car    107.999
   4    5    6  Nar  Nar  Car    108.028
   5    6    3  Nar  Car  Car    108.270


TORSION ANGLES
   6    3    1    4      0.026
   6    3    1    9    179.974
  10    3    1    4    179.974
  10    3    1    9      0.026
   5    4    1    3      0.026
   5    4    1    9    179.974
  13    4    1    3    179.974
  13    4    1    9      0.026
   6    5    4    1      0.026
   6    5    4   13    179.974
   5    6    3    1      0.026
   5    6    3   10    179.974
  15   13    4    1    179.974
  15   13    4    5      0.026
  14   15   13    4    179.974
   4    5    6    3      0.026


CHIRAL ATOMS
   S     2 is chiral: counterclockwise
   N     4 is chiral: counterclockwise