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Cbz-N'-nitro-L-arginine
Cbz-N'-nitro-L-arginine ID: API-45512
CAS:2304-98-5
Supplier:APIchem

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SMILES:O(C(=O)NC(CCC/N=C(/N[N+](=O)[O-])\N)C(=O)O)Cc1ccccc1	ChemMol.com
FORMULA: C14H19N5O6
MASS: 353.3306
EXACT MASS: 353.1335334
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6056     1.7320     0.0000 
   O   4    1.7320     3.6056     3.6055     0.0000 
   O   5    8.8882     6.2450     7.9373     7.2111     0.0000 
   O   6    7.8102     6.0000     7.5499     6.0828     1.7320     0.0000 
   N   7    1.7320     2.6458     2.0000     1.7320     7.8102     7.0000 
   N   8    5.5678     3.0000     4.5826     4.0000     3.4641     3.0000 
   N   9    7.2111     4.5827     6.2450     5.5678     1.7320     1.7320 
   N  10    6.0828     4.5826     6.0000     4.3589     3.0000     1.7320 
   N  11    7.9373     5.5678     7.2111     6.2450     1.0000     1.0000 
   C  12    3.0000     2.0000     2.6458     1.7320     6.0828     5.2915 
   C  13    2.6457     1.7321     1.7321     2.0000     6.9282     6.2450 
   C  14    4.0000     1.7321     3.0000     2.6457     5.1962     4.5826 
   C  15    4.5826     2.6458     4.0000     3.0000     4.3589     3.6056 
   C  16    3.4641     1.0000     1.0000     3.0000     7.0000     6.5575 
   C  17    1.0000     3.4641     3.0000     1.0000     7.9373     6.9282 
   C  18    1.0000     5.1962     4.5826     2.0000     9.1652     7.9373 
   C  19    1.7320     6.0828     5.2915     3.0000    10.1489     8.8882 
   C  20    6.2450     4.0001     5.5678     4.5826     2.6457     2.0000 
   C  21    2.0000     6.2450     5.1962     3.6055    10.8167     9.6437 
   C  22    2.6458     6.9283     6.2450     3.6056    10.5357     9.1651 
   C  23    3.0000     7.2111     6.0828     4.5826    11.7898    10.5830 
   C  24    3.4641     7.8103     7.0000     4.5826    11.5326    10.1489 
   C  25    3.6055     7.9373     6.9282     5.0000    12.1244    10.8167 
   H  26    3.1671     2.5069     3.2657     1.6279     5.7469     4.8262 
   H  27    2.4267     2.5069     2.8114     1.1266     6.5338     5.6192 
   H  28    2.6009     1.8397     1.2347     2.3716     7.4716     6.8429 
   H  29    3.9399     1.1267     2.4267     2.8113     5.6149     5.1245 
   H  30    4.5875     1.6278     3.1671     3.2657     4.8211     4.3998 
   H  31    4.8385     3.2657     4.5875     3.1671     4.0506     3.1102 
   H  32    4.0630     2.8114     3.9400     2.4267     4.8281     3.8981 
   H  33    1.8397     2.8292     1.7732     2.2901     8.3334     7.5792 
   H  34    1.0813     4.8211     4.3998     1.4332     8.5535     7.3173 
   H  35    1.5968     5.6149     5.1245     2.1944     9.1765     7.8630 
   H  36    4.8708     0.6200     1.8397     4.2100     6.4222     6.3328 
   H  37    1.7732     5.8142     4.6695     3.4849    10.6613     9.5668 
   H  38    2.8292     6.9559     6.4222     3.4849    10.1953     8.7718 
   H  39    3.3533     7.4071     6.1648     5.0104    12.2190    11.0591 
   H  40    4.0130     8.3334     7.5792     5.0104    11.8146    10.3790 
   H  41    4.2100     8.5255     7.4716     5.6200    12.7383    11.4195 
   H  42    7.4070     4.4187     6.1257     5.8193     1.8397     2.2901 
   H  43    6.6018     5.1928     6.6200     4.8708     2.7431     1.2347 
   H  44    5.5285     4.4187     5.7153     3.7980     3.6200     2.2901 

              N   7      N   8      N   9      N  10      N  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    4.3589     0.0000 
   N   9    6.0828     1.7321     0.0000 
   N  10    5.2915     1.7321     1.7320     0.0000 
   N  11    6.9282     2.6458     1.0000     2.0000     0.0000 
   C  12    1.7320     2.6457     4.3589     3.6056     5.1962     0.0000 
   C  13    1.0000     3.4641     5.1962     4.5826     6.0828     1.0000 
   C  14    2.6457     1.7320     3.4641     3.0000     4.3589     1.0000 
   C  15    3.4641     1.0000     2.6458     2.0000     3.4641     1.7320 
   C  16    1.7321     3.6056     5.2916     5.0001     6.2450     1.7321 
   C  17    1.0000     4.5826     6.2450     5.1962     7.0000     2.0000 
   C  18    2.6457     6.0000     7.5498     6.2450     8.1854     3.6055 
   C  19    3.4641     7.0000     8.5440     7.2111     9.1652     4.5826 
   C  20    5.1962     1.0001     1.0000     1.0000     1.7320     3.4641 
   C  21    3.6055     7.5498     9.1652     7.9373     9.8489     5.0000 
   C  22    4.3589     7.5498     9.0000     7.5498     9.5394     5.2915 
   C  23    4.5826     8.5440    10.1489     8.8882    10.8167     6.0000 
   C  24    5.1962     8.5440    10.0000     8.5440    10.5357     6.2450 
   C  25    5.2915     9.0000    10.5357     9.1652    11.1355     6.5574 
   H  26    2.1829     2.4059     4.0506     3.1102     4.8210     0.6200 
   H  27    1.4156     3.1512     4.8281     3.8981     5.6148     0.6200 
   H  28    0.8743     4.0130     5.7415     5.1928     6.6487     1.6200 
   H  29    2.4059     2.1829     3.8918     3.5889     4.8282     1.0812 
   H  30    3.1512     1.4156     3.1022     2.9562     4.0507     1.5967 
   H  31    3.8917     1.0812     2.4059     1.4332     3.1021     2.1829 
   H  32    3.1022     1.5967     3.1512     2.1943     3.8917     1.4156 
   H  33    0.6201     4.8708     6.6019     5.8809     7.4716     2.2901 
   H  34    2.4059     5.4216     6.9482     5.6266     7.5715     3.1102 
   H  35    3.1512     6.1381     7.6120     6.2098     8.1849     3.8982 
   H  36    3.1408     3.3533     4.8213     5.0105     5.8193     2.6200 
   H  37    3.2069     7.3256     8.9813     7.8437     9.7100     4.7206 
   H  38    4.4726     7.3256     8.7066     7.1975     9.1959     5.2100 
   H  39    4.8212     8.9210    10.5567     9.3512    11.2554     6.3328 
   H  40    5.7415     8.9210    10.3240     8.8161    10.8150     6.7056 
   H  41    5.8808     9.6200    11.1537     9.7747    11.7484     7.1725 
   H  42    6.1648     1.8397     0.6201     2.2901     1.4158     4.4726 
   H  43    5.8808     2.2901     1.8396     0.6200     1.7732     4.2100 
   H  44    4.8399     1.8397     2.2901     0.6200     2.6200     3.2069 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.6457     1.0000     0.0000 
   C  16    1.0001     2.0000     3.0000     0.0000 
   C  17    1.7320     3.0000     3.6055     2.6458     0.0000 
   C  18    3.4641     4.5826     5.0000     4.3589     1.7320     0.0000 
   C  19    4.3589     5.5678     6.0000     5.1962     2.6457     1.0000 
   C  20    4.3589     2.6458     1.7321     4.5827     5.2915     6.5574 
   C  21    4.5826     6.0000     6.5574     5.2915     3.0000     1.7320 
   C  22    5.1962     6.2450     6.5574     6.0828     3.4641     1.7321 
   C  23    5.5678     7.0000     7.5498     6.2450     4.0000     2.6457 
   C  24    6.0828     7.2111     7.5498     6.9283     4.3589     2.6458 
   C  25    6.2450     7.5498     8.0000     7.0000     4.5826     3.0000 
   H  26    1.5968     1.0812     1.4155     2.3452     2.1944     3.6167 
   H  27    1.0813     1.5967     2.1828     2.0296     1.4332     2.9898 
   H  28    0.6201     2.2901     3.2380     0.8743     1.8397     3.5192 
   H  29    1.4155     0.6200     1.5968     1.4332     2.9561     4.6339 
   H  30    2.1828     0.6200     1.0813     2.1943     3.5889     5.1957 
   H  31    3.1512     1.5968     0.6200     3.5889     3.8982     5.1441 
   H  32    2.4059     1.0813     0.6200     2.9562     3.1102     4.4225 
   H  33    1.4158     3.1408     4.0130     1.8397     1.4158     2.8292 
   H  34    3.1022     4.0630     4.4225     4.0507     1.4156     0.6200 
   H  35    3.8917     4.8385     5.1441     4.8282     2.1829     0.6200 
   H  36    2.2901     2.2901     3.1408     1.4158     4.0130     5.7415 
   H  37    4.2029     5.7153     6.3470     4.8399     2.7431     1.8396 
   H  38    5.2330     6.1257     6.3470     6.1648     3.5192     1.8397 
   H  39    5.8193     7.3297     7.9350     6.4222     4.3433     3.1407 
   H  40    6.6018     7.6540     7.9350     7.4716     4.8708     3.1408 
   H  41    6.8428     8.1660     8.6200     7.5792     5.1927     3.6200 
   H  42    5.2330     3.5191     2.8292     5.2100     6.4222     7.8169 
   H  43    5.1927     3.6200     2.6200     5.6200     5.7415     6.7056 
   H  44    4.2029     2.7431     1.7733     4.7207     4.6695     5.6520 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.5498     0.0000 
   C  21    1.0000     8.1854     0.0000 
   C  22    1.0001     8.0000     1.7321     0.0000 
   C  23    1.7320     9.1652     1.0000     2.0000     0.0000 
   C  24    1.7321     9.0000     2.0000     1.0000     1.7321     0.0000 
   C  25    2.0000     9.5394     1.7320     1.7321     1.0000     1.0001 
   H  26    4.6148     3.1021     5.1441     5.2294     6.1381     6.2098 
   H  27    3.9716     3.8917     4.4225     4.6716     5.4216     5.6266 
   H  28    4.3318     4.9341     4.4187     5.2331     5.3763     6.0634 
   H  29    5.5908     3.1513     5.9239     6.3409     6.9193     7.2796 
   H  30    6.1774     2.4060     6.5860     6.8637     7.5856     7.8279 
   H  31    6.1381     1.4155     6.7707     6.6126     7.7497     7.6120 
   H  32    5.4216     2.1829     6.0148     5.9534     7.0009     6.9482 
   H  33    3.5192     5.7415     3.4849     4.4727     4.4187     5.2331 
   H  34    1.5967     5.9534     2.3451     2.1829     3.2657     3.1512 
   H  35    1.0812     6.6126     2.0295     1.4155     2.8113     2.4059 
   H  36    6.6018     4.3434     6.7056     7.4716     7.6540     8.3334 
   H  37    1.4157     8.0178     0.6200     2.2901     1.4158     2.6200 
   H  38    1.4158     7.7087     2.2901     0.6200     2.6200     1.4158 
   H  39    2.2900     9.5825     1.4158     2.6200     0.6200     2.2901 
   H  40    2.2901     9.3255     2.6200     1.4158     2.2901     0.6200 
   H  41    2.6200    10.1570     2.2901     2.2901     1.4158     1.4158 
   H  42    8.8161     1.4158     9.3864     9.3255    10.3790    10.3240 
   H  43    7.6540     1.4157     8.4157     7.9350     9.3512     8.9210 
   H  44    6.6109     1.4158     7.3542     6.9343     8.2973     7.9274 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.6126     0.0000 
   H  27    5.9534     0.7971     0.0000 
   H  28    6.1257     2.2129     1.6310     0.0000 
   H  29    7.5383     1.4515     1.6888     1.8777     0.0000 
   H  30    8.1542     1.6888     2.2064     2.6726     0.7971     0.0000 
   H  31    8.1307     1.7320     2.5291     3.7600     2.2064     1.6889 
   H  32    7.4204     0.9350     1.7320     3.0232     1.6889     1.4516 
   H  33    5.2100     2.7807     2.0286     1.0000     2.8161     3.5955 
   H  34    3.5889     3.0610     2.4902     3.2553     4.1672     4.6813 
   H  35    2.9561     3.8150     3.2787     4.0149     4.9605     5.4581 
   H  36    8.4157     3.1205     3.1205     2.2901     1.7102     2.0749 
   H  37    2.2900     4.9330     4.1751     3.9755     5.5828     6.2810 
   H  38    2.2901     5.0762     4.5936     5.3421     6.2813     6.7455 
   H  39    1.4157     6.5195     5.7762     5.5678     7.2027     7.8993 
   H  40    1.4158     6.6285     6.0856     6.6131     7.7566     8.2734 
   H  41    0.6200     7.2322     6.5700     6.7056     8.1472     8.7691 
   H  42   10.8150     4.2428     4.9904     5.7415     3.8654     3.0690 
   H  43    9.5825     3.6980     4.4781     5.8050     4.2080     3.5651 
   H  44    8.5571     2.6629     3.4289     4.8213     3.3573     2.8259 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    4.4691     3.6871     0.0000 
   H  34    4.5426     3.8348     2.7170     0.0000 
   H  35    5.2154     4.5426     3.3947     0.7971     0.0000 
   H  36    3.7574     3.3700     3.2380     5.3920     6.1817     0.0000 
   H  37    6.6117     5.8353     3.0074     2.3980     2.2859     6.2450 
   H  38    6.3474     5.7325     4.6667     2.1355     1.3414     7.5229 
   H  39    8.1697     7.4056     4.5826     3.7574     3.3700     7.8144 
   H  40    7.9573     7.3249     5.8081     3.5955     2.8161     8.8689 
   H  41    8.7490     8.0402     5.7745     4.2079     3.5650     8.9941 
   H  42    2.7169     3.3946     6.6486     7.2283     7.9227     4.5826 
   H  43    2.0484     2.7951     6.4759     6.0856     6.6285     5.6083 
   H  44    1.1541     1.7992     5.4429     5.0324     5.6011     4.9004 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    1.6200     3.2400     0.0000 
   H  40    3.2400     1.6200     2.8059     0.0000 
   H  41    2.8059     2.8059     1.6199     1.6200     0.0000 
   H  42    9.1651     9.0638    10.7603    10.6742    11.4347     0.0000 
   H  43    8.3506     7.5498     9.8314     9.1610    10.1859     2.4522 
   H  44    7.2796     6.5782     8.7695     8.1966     9.1652     2.8059 

              H  43      H  44
              ----------------------
   H  43    0.0000 
   H  44    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4456230906
   O   2   -0.4793262828
   O   3   -0.2489128417
   O   4   -0.2264566802
   O   5   -0.5417194277
   O   6    0.0836599947
   N   7   -0.2679085441
   N   8   -0.1090297334
   N   9    0.0247226181
   N  10   -0.2846450832
   N  11    0.2321245845
   C  12   -0.0210299896
   C  13    0.1231602308
   C  14   -0.0164429915
   C  15    0.1049374816
   C  16    0.3253562462
   C  17    0.4012350816
   C  18    0.1191103861
   C  19   -0.0102519678
   C  20    0.4401090655
   C  21   -0.0553572466
   C  22   -0.0553572466
   C  23   -0.0613951753
   C  24   -0.0613951753
   C  25   -0.0617390150
   H  26    0.0289433024
   H  27    0.0289433024
   H  28    0.0615199709
   H  29    0.0297517184
   H  30    0.0297517184
   H  31    0.0692840060
   H  32    0.0692840060
   H  33    0.1528458578
   H  34    0.0749159993
   H  35    0.0749159993
   H  36    0.2951129843
   H  37    0.0621359049
   H  38    0.0621359049
   H  39    0.0617677771
   H  40    0.0617677771
   H  41    0.0617583660
   H  42    0.3476986051
   H  43    0.2548208010
   H  44    0.2548208010


BOND ANGLES
  17    1   18   C2   O3   C3    120.001
  16    2   36   C2   O3   HO    120.002
  13    7   17   C3  Nam   C2    120.001
  13    7   33   C3  Nam   HC    119.997
  17    7   33   C2  Nam   HC    120.002
  15    8   20   C3  Ng+   C+    119.998
  11    9   20  Ntr  Ng+   C+    120.001
  11    9   42  Ntr  Ng+   HC    120.002
  20    9   42   C+  Ng+   HC    119.997
  20   10   43   C+  Ng+   HC    119.998
  20   10   44   C+  Ng+   HC    120.001
  43   10   44   HC  Ng+   HC    120.002
   5   11    6   O-  Ntr   O2    120.001
   5   11    9   O-  Ntr  Ng+    120.001
   6   11    9   O2  Ntr  Ng+    119.999
  13   12   14   C3   C3   C3    120.001
  13   12   26   C3   C3   HC    160.002
  13   12   27   C3   C3   HC     80.004
  14   12   26   C3   C3   HC     79.997
  14   12   27   C3   C3   HC    159.996
  26   12   27   HC   C3   HC     79.999
   7   13   12  Nam   C3   C3    120.001
   7   13   16  Nam   C3   C2    119.998
   7   13   28  Nam   C3   HC     60.003
  12   13   16   C3   C3   C2    120.001
  12   13   28   C3   C3   HC    179.974
  16   13   28   C2   C3   HC     59.995
  12   14   15   C3   C3   C3    120.001
  12   14   29   C3   C3   HC     79.997
  12   14   30   C3   C3   HC    159.996
  15   14   29   C3   C3   HC    160.002
  15   14   30   C3   C3   HC     80.004
  29   14   30   HC   C3   HC     79.999
   8   15   14  Ng+   C3   C3    120.001
   8   15   31  Ng+   C3   HC     79.997
   8   15   32  Ng+   C3   HC    159.996
  14   15   31   C3   C3   HC    160.002
  14   15   32   C3   C3   HC     80.004
  31   15   32   HC   C3   HC     79.999
   2   16    3   O3   C2   O2    120.001
   2   16   13   O3   C2   C3    119.998
   3   16   13   O2   C2   C3    120.001
   1   17    4   O3   C2   O2    120.001
   1   17    7   O3   C2  Nam    120.001
   4   17    7   O2   C2  Nam    119.999
   1   18   19   O3   C3  Car    120.001
   1   18   34   O3   C3   HC     80.004
   1   18   35   O3   C3   HC    160.002
  19   18   34  Car   C3   HC    159.996
  19   18   35  Car   C3   HC     79.997
  34   18   35   HC   C3   HC     79.999
  18   19   21   C3  Car  Car    120.001
  18   19   22   C3  Car  Car    119.998
  21   19   22  Car  Car  Car    120.001
   8   20    9  Ng+   C+  Ng+    119.998
   8   20   10  Ng+   C+  Ng+    120.001
   9   20   10  Ng+   C+  Ng+    120.001
  19   21   23  Car  Car  Car    120.001
  19   21   37  Car  Car   HC    119.998
  23   21   37  Car  Car   HC    120.002
  19   22   24  Car  Car  Car    119.998
  19   22   38  Car  Car   HC    120.000
  24   22   38  Car  Car   HC    120.002
  21   23   25  Car  Car  Car    120.001
  21   23   39  Car  Car   HC    120.002
  25   23   39  Car  Car   HC    119.998
  22   24   25  Car  Car  Car    119.998
  22   24   40  Car  Car   HC    120.002
  25   24   40  Car  Car   HC    120.000
  23   25   24  Car  Car  Car    120.001
  23   25   41  Car  Car   HC    120.001
  24   25   41  Car  Car   HC    119.998


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


CHIRAL ATOMS
  40   24   25   41      0.026