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Vat Blue 4B
Vat Blue 4B ID: API-45809
CAS:2475-31-2
Supplier:APIchem

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SMILES:Brc1c2N/C(=C/3\Nc4c(C3=O)cc(Br)cc4Br)/C(=O)c2cc(Br)c1	ChemMol.com
FORMULA: C16H6Br4N2O2
MASS: 577.8470
EXACT MASS: 573.7162754
INTERATOMIC DISTANCES

             Br   1     Br   2     Br   3     Br   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    5.7918     0.0000 
  Br   3    3.4641     8.0998     0.0000 
  Br   4    8.0998     3.4641     9.2558     0.0000 
   O   5    4.3138     5.2499     3.9283     5.4533     0.0000 
   O   6    5.2499     4.3138     5.4533     3.9283     1.5458     0.0000 
   N   7    2.1709     4.1551     3.9774     5.9899     2.5788     3.1623 
   N   8    4.1551     2.1709     5.9899     3.9774     3.1623     2.5788 
   C   9    3.1210     3.9411     4.2473     5.2245     1.7763     2.1682 
   C  10    3.9411     3.1210     5.2245     4.2473     2.1682     1.7763 
   C  11    1.7321     5.1490     3.0000     6.8246     2.5818     3.5974 
   C  12    5.1490     1.7321     6.8246     3.0000     3.5974     2.5818 
   C  13    2.6458     5.5238     2.6458     6.6764     1.7763     3.0709 
   C  14    5.5238     2.6458     6.6764     2.6458     3.0709     1.7763 
   C  15    4.8685     3.3393     5.7148     3.5497     2.0857     1.0000 
   C  16    3.3393     4.8685     3.5497     5.7148     1.0000     2.0857 
   C  17    5.8775     1.0000     7.7851     2.6457     4.5882     3.4783 
   C  18    1.0000     5.8775     2.6457     7.7851     3.4783     4.5882 
   C  19    3.0000     6.5226     1.7320     7.5238     2.2533     3.7457 
   C  20    6.5226     3.0000     7.5238     1.7320     3.7457     2.2533 
   C  21    1.7320     6.8247     1.7320     8.5228     3.7443     5.0646 
   C  22    6.8247     1.7320     8.5228     1.7320     5.0646     3.7443 
   C  23    2.6457     7.1117     1.0000     8.4047     3.2419     4.7053 
   C  24    7.1117     2.6457     8.4047     1.0000     4.7053     3.2419 
   H  25    3.8351     2.0945     6.0158     4.4380     3.5618     3.1515 
   H  26    2.0945     3.8351     4.4380     6.0158     3.1515     3.5618 
   H  27    6.8300     3.6200     7.5493     1.8396     3.6713     2.1273 
   H  28    3.6200     6.8300     1.8396     7.5493     2.1273     3.6713 
   H  29    7.2924     1.8396     9.1084     1.8397     5.6835     4.3603 
   H  30    1.8396     7.2924     1.8397     9.1084     4.3603     5.6835 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.1672     0.0000 
   C   9    0.9941     1.7764     0.0000 
   C  10    1.7764     0.9941     1.0000     0.0000 
   C  11    0.9941     3.1283     1.6094     2.5787     0.0000 
   C  12    3.1283     0.9941     2.5787     1.6094     4.0596     0.0000 
   C  13    1.6118     3.3758     1.6094     2.5787     1.0000     4.1810 
   C  14    3.3758     1.6118     2.5787     1.6094     4.1810     1.0000 
   C  15    2.6995     1.6095     1.7763     0.9940     3.3757     1.6117 
   C  16    1.6095     2.6995     0.9940     1.7763     1.6117     3.3757 
   C  17    3.9843     1.8228     3.5401     2.5962     4.9510     1.0001 
   C  18    1.8228     3.9843     2.5962     3.5401     1.0001     4.9510 
   C  19    2.5577     4.3696     2.5962     3.5401     1.7321     5.1490 
   C  20    4.3696     2.5577     3.5401     2.5962     5.1490     1.7321 
   C  21    2.6956     4.8551     3.3000     4.2911     1.7321     5.7917 
   C  22    4.8551     2.6956     4.2911     3.3000     5.7917     1.7321 
   C  23    2.9792     5.0181     3.3000     4.2911     2.0000     5.8774 
   C  24    5.0181     2.9792     4.2911     3.3000     5.8774     2.0000 
   H  25    2.0607     0.6200     1.9694     1.4479     3.0546     1.4479 
   H  26    0.6200     2.0607     1.4479     1.9694     1.4479     3.0546 
   H  27    4.6601     3.0272     3.7625     2.8922     5.3625     2.2901 
   H  28    3.0272     4.6601     2.8922     3.7625     2.2901     5.3625 
   H  29    5.3824     3.2152     4.8667     3.8842     6.3362     2.2901 
   H  30    3.2152     5.3824     3.8842     4.8667     2.2901     6.3362 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.0596     0.0000 
   C  15    3.1283     0.9941     0.0000 
   C  16    0.9941     3.1283     2.1672     0.0000 
   C  17    5.1490     1.7321     2.5576     4.3696     0.0000 
   C  18    1.7321     5.1490     4.3696     2.5576     5.7918     0.0000 
   C  19    1.0001     4.9510     3.9843     1.8228     6.1274     2.0000 
   C  20    4.9510     1.0001     1.8228     3.9843     2.0000     6.1274 
   C  21    2.0000     5.8774     5.0181     2.9792     6.6765     1.0000 
   C  22    5.8774     2.0000     2.9792     5.0181     1.0000     6.6765 
   C  23    1.7321     5.7917     4.8551     2.6956     6.8247     1.7320 
   C  24    5.7917     1.7321     2.6956     4.8551     1.7320     6.8247 
   H  25    3.4812     2.2101     2.2072     2.9553     2.0433     3.8074 
   H  26    2.2101     3.4812     2.9553     2.2072     3.8074     2.0433 
   H  27    5.0514     1.4158     1.9872     4.0622     2.6200     6.3568 
   H  28    1.4158     5.0514     4.0622     1.9872     6.3568     2.6200 
   H  29    6.4628     2.6200     3.5979     5.6194     1.4157     7.1972 
   H  30    2.6200     6.4628     5.6194     3.5979     7.1972     1.4157 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.7918     0.0000 
   C  21    1.7320     6.8247     0.0000 
   C  22    6.8247     1.7320     7.5238     0.0000 
   C  23    1.0000     6.6765     1.0000     7.5900     0.0000 
   C  24    6.6765     1.0000     7.5900     1.0000     7.5238     0.0000 
   H  25    4.4802     3.1227     4.7380     3.0069     5.0237     3.4394 
   H  26    3.1227     4.4802     3.0069     4.7380     3.4394     5.0237 
   H  27    5.8249     0.6200     6.9872     2.2901     6.7513     1.4158 
   H  28    0.6200     5.8249     2.2901     6.9872     1.4158     6.7513 
   H  29    7.4189     2.2900     8.0667     0.6200     8.1665     1.4158 
   H  30    2.2900     7.4189     0.6200     8.0667     1.4158     8.1665 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.7820     0.0000 
   H  27    3.6200     4.8400     0.0000 
   H  28    4.8400     3.6200     5.7918     0.0000 
   H  29    3.4575     5.2226     2.8059     7.5940     0.0000 
   H  30    5.2226     3.4575     7.5940     2.8059     8.5976     0.0000 




ATOMIC CHARGES
  Br   1   -0.0483237905
  Br   2   -0.0483237905
  Br   3   -0.0502355697
  Br   4   -0.0502355697
   O   5   -0.2851747172
   O   6   -0.2851747172
   N   7   -0.3085336374
   N   8   -0.3085336374
   C   9    0.1045341451
   C  10    0.1045341451
   C  11    0.0566372050
   C  12    0.0566372050
   C  13    0.0468278581
   C  14    0.0468278581
   C  15    0.2107949198
   C  16    0.2107949198
   C  17    0.0407267195
   C  18    0.0407267195
   C  19   -0.0350241629
   C  20   -0.0350241629
   C  21   -0.0319376360
   C  22   -0.0319376360
   C  23    0.0197135323
   C  24    0.0197135323
   H  25    0.1523602780
   H  26    0.1523602780
   H  27    0.0636197826
   H  28    0.0636197826
   H  29    0.0640150733
   H  30    0.0640150733


BOND ANGLES
   9    7   11   C2  Npl  Car    108.092
   9    7   26   C2  Npl   HC    125.953
  11    7   26  Car  Npl   HC    125.954
  10    8   12   C2  Npl  Car    108.092
  10    8   25   C2  Npl   HC    125.953
  12    8   25  Car  Npl   HC    125.954
   7    9   10  Npl   C2   C2    125.948
   7    9   16  Npl   C2   C2    108.101
  10    9   16   C2   C2   C2    125.951
   8   10    9  Npl   C2   C2    125.948
   8   10   15  Npl   C2   C2    108.101
   9   10   15   C2   C2   C2    125.951
   7   11   13  Npl  Car  Car    107.855
   7   11   18  Npl  Car  Car    132.147
  13   11   18  Car  Car  Car    119.998
   8   12   14  Npl  Car  Car    107.855
   8   12   17  Npl  Car  Car    132.147
  14   12   17  Car  Car  Car    119.998
  11   13   16  Car  Car   C2    107.850
  11   13   19  Car  Car  Car    119.998
  16   13   19   C2  Car  Car    132.152
  12   14   15  Car  Car   C2    107.850
  12   14   20  Car  Car  Car    119.998
  15   14   20   C2  Car  Car    132.152
   6   15   10   O2   C2   C2    125.947
   6   15   14   O2   C2  Car    125.951
  10   15   14   C2   C2  Car    108.101
   5   16    9   O2   C2   C2    125.947
   5   16   13   O2   C2  Car    125.951
   9   16   13   C2   C2  Car    108.101
   2   17   12   Br  Car  Car    119.998
   2   17   22   Br  Car  Car    120.001
  12   17   22  Car  Car  Car    120.001
   1   18   11   Br  Car  Car    119.998
   1   18   21   Br  Car  Car    120.001
  11   18   21  Car  Car  Car    120.001
  13   19   23  Car  Car  Car    120.001
  13   19   28  Car  Car   HC    119.998
  23   19   28  Car  Car   HC    120.001
  14   20   24  Car  Car  Car    120.001
  14   20   27  Car  Car   HC    119.998
  24   20   27  Car  Car   HC    120.001
  18   21   23  Car  Car  Car    120.001
  18   21   30  Car  Car   HC    119.998
  23   21   30  Car  Car   HC    120.002
  17   22   24  Car  Car  Car    120.001
  17   22   29  Car  Car   HC    119.998
  24   22   29  Car  Car   HC    120.002
   3   23   19   Br  Car  Car    119.999
   3   23   21   Br  Car  Car    120.001
  19   23   21  Car  Car  Car    120.001
   4   24   20   Br  Car  Car    119.999
   4   24   22   Br  Car  Car    120.001
  20   24   22  Car  Car  Car    120.001


TORSION ANGLES
  11    7    9   10    179.974
  11    7    9   16      0.026
  26    7    9   10      0.026
  26    7    9   16    179.974
   9    7   11   13      0.026
   9    7   11   18    179.974
  26    7   11   13    179.974
  26    7   11   18      0.026
  12    8   10    9    179.974
  12    8   10   15      0.026
  25    8   10    9      0.026
  25    8   10   15    179.974
  10    8   12   14      0.026
  10    8   12   17    179.974
  25    8   12   14    179.974
  25    8   12   17      0.026
   7    9   10    8      0.026
   7    9   10   15    179.974
  16    9   10    8    179.974
  16    9   10   15      0.026
   7    9   16    5    179.974
   7    9   16   13      0.026
  10    9   16    5      0.026
  10    9   16   13    179.974
   8   10   15    6    179.974
   8   10   15   14      0.026
   9   10   15    6      0.026
   9   10   15   14    179.974
   7   11   13   16      0.026
   7   11   13   19    179.974
  18   11   13   16    179.974
  18   11   13   19      0.026
   7   11   18    1      0.026
   7   11   18   21    179.974
  13   11   18    1    179.974
  13   11   18   21      0.026
   8   12   14   15      0.026
   8   12   14   20    179.974
  17   12   14   15    179.974
  17   12   14   20      0.026
   8   12   17    2      0.026
   8   12   17   22    179.974
  14   12   17    2    179.974
  14   12   17   22      0.026
  11   13   16    5    179.974
  11   13   16    9      0.026
  19   13   16    5      0.026
  19   13   16    9    179.974
  11   13   19   23      0.026
  11   13   19   28    179.974
  16   13   19   23    179.974
  16   13   19   28      0.026
  12   14   15    6    179.974
  12   14   15   10      0.026
  20   14   15    6      0.026
  20   14   15   10    179.974
  12   14   20   24      0.026
  12   14   20   27    179.974
  15   14   20   24    179.974
  15   14   20   27      0.026
   2   17   22   24    179.974
   2   17   22   29      0.026
  12   17   22   24      0.026
  12   17   22   29    179.974
   1   18   21   23    179.974
   1   18   21   30      0.026
  11   18   21   23      0.026
  11   18   21   30    179.974
  13   19   23    3    179.974
  13   19   23   21      0.026
  28   19   23    3      0.026
  28   19   23   21    179.974
  14   20   24    4    179.974
  14   20   24   22      0.026
  27   20   24    4      0.026
  27   20   24   22    179.974
  18   21   23    3    179.974
  18   21   23   19      0.026
  30   21   23    3      0.026
  30   21   23   19    179.974
  17   22   24    4    179.974
  17   22   24   20      0.026
  29   22   24    4      0.026
  29   22   24   20    179.974