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N-[2-(2-bromo-4,6-dinitro-phenyl)azo-5-(diethylamino)-4-methoxy-phenyl]acetamide
N-[2-(2-bromo-4,6-dinitro-phenyl)azo-5-(diethylamino)-4-methoxy-phenyl]acetamide ID: AN-40176
CAS:56548-64-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(/N=N/c2c(NC(=O)C)cc(N(CC)CC)c(OC)c2)c([N+](=O)[O-])cc([N+](=O)[O-])c1	92446
FORMULA: C19H21BrN6O6
MASS: 509.3106
EXACT MASS: 508.0705944
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    6.5575     4.3589     0.0000 
   O   4    4.3589     6.0828     4.5826     0.0000 
   O   5    3.6056     4.3589     3.4641     1.7321     0.0000 
   O   6    3.6056     8.0000     8.6603     4.5826     5.1962     0.0000 
   O   7    4.3589     8.1854     7.9373     3.4641     4.5826     1.7320 
   N   8    6.0828     2.0000     3.0000     6.2450     4.5826     9.1652 
   N   9    5.0000     4.0000     1.7321     3.0000     1.7320     6.9282 
   N  10    3.0000     3.4641     3.6055     2.6458     1.0000     5.2915 
   N  11    2.0000     3.6056     4.5826     3.0000     1.7321     4.5826 
   N  12    3.4641     5.1962     4.3590     1.0000     1.0001     4.3589 
   N  13    3.4641     7.5499     7.8103     3.6055     4.3590     1.0000 
   C  14    5.1961     1.7320     2.6458     5.2915     3.6055     8.1853 
   C  15    6.9282     3.0000     2.6457     6.5575     5.0000     9.8489 
   C  16    6.2450     1.7321     4.0000     7.0000     5.2915     9.5394 
   C  17    4.3589     1.0000     3.4641     5.1962     3.4641     7.5498 
   C  18    5.2915     2.6457     1.7321     4.5826     2.9999     7.9372 
   C  19    4.5826     3.0000     2.0000     3.6056     2.0000     7.0000 
   C  20    3.6055     2.6457     3.0000     3.4641     1.7320     6.2450 
   C  21    3.4641     1.7320     3.6056     4.3589     2.6457     6.5575 
   C  22    7.8102     3.6055     3.4641     7.5499     6.0000    10.8166 
   C  23    7.2111     2.6458     4.5826     7.9373     6.2450    10.5357 
   C  24    6.0000     4.5826     1.0001     3.6055     2.6457     7.8102 
   C  25    4.0000     1.0000     5.1962     6.2450     4.5826     7.5499 
   C  26    1.7320     4.5826     5.2915     2.6457     2.0000     3.6055 
   C  27    2.6457     5.2915     5.1962     1.7320     1.7321     3.4641 
   C  28    1.0000     5.0000     6.2450     3.4641     3.0000     3.0000 
   C  29    6.5574     5.5678     1.7321     3.4641     2.9999     7.9372 
   C  30    3.0000     6.2450     6.0828     2.0000     2.6458     2.6458 
   C  31    2.6458     6.5575     6.9283     3.0000     3.4642     1.7320 
   C  32    1.7321     6.0000     7.0001     3.6056     3.6056     2.0000 
   H  33    5.6266     1.1267     3.9399     6.5507     4.8262     8.9413 
   H  34    6.2097     1.6278     4.5875     7.3455     5.6192     9.6111 
   H  35    7.3421     3.5888     2.3875     6.6126     5.1440    10.1293 
   H  36    6.5469     2.9561     2.0784     5.9535     4.4225     9.3497 
   H  37    5.8809     3.1408     1.2347     4.8213     3.3533     8.4158 
   H  38    2.9435     1.8397     4.2101     4.4726     2.8292     6.1987 
   H  39    7.5557     3.1879     3.8121     7.6458     6.0319    10.6847 
   H  40    7.0878     2.5121     5.0675     8.1613     6.4445    10.5029 
   H  41    7.8143     3.2380     5.0104     8.5255     6.8428    11.1537 
   H  42    7.3846     2.9083     4.1339     7.7565     6.1022    10.6047 
   H  43    8.3704     4.0601     4.0130     8.1660     6.6199    11.4194 
   H  44    8.1043     4.0750     3.1995     7.5041     6.0319    10.9821 
   H  45    4.7206     4.3433     2.2901     2.3801     1.2347     6.3988 
   H  46    3.4769     1.1766     4.9156     5.6452     4.0019     6.9853 
   H  47    3.7288     1.6200     5.7415     6.4222     4.8212     7.3256 
   H  48    4.5475     1.1766     5.5322     6.8484     5.1724     8.1225 
   H  49    7.0588     5.6972     1.5201     4.0841     3.5504     8.5469 
   H  50    6.9530     6.1810     2.2901     3.5191     3.3532     8.0774 
   H  51    6.0779     5.5055     2.1115     2.8441     2.4824     7.3293 
   H  52    3.6200     6.7055     6.1648     1.7732     2.8292     2.8292 
   H  53    1.8397     6.3328     7.5793     4.2100     4.2101     1.7732 

              O   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    9.0001     0.0000 
   N   9    6.2450     3.4641     0.0000 
   N  10    5.0001     4.0000     2.0000     0.0000 
   N  11    4.5826     4.5826     3.0000     1.0001     0.0000 
   N  12    3.6055     5.5678     2.6458     1.7321     2.0000     0.0000 
   N  13    1.0000     8.5441     6.0828     4.5826     4.0000     3.4641 
   C  14    8.0000     1.0001     2.6457     2.9999     3.6055     4.5826 
   C  15    9.5394     1.0000     3.6056     4.5826     5.2915     6.0000 
   C  16    9.5395     1.0000     4.3589     4.5826     5.0001     6.2450 
   C  17    7.5499     1.7321     3.0000     2.6457     3.0000     4.3589 
   C  18    7.5498     1.7321     1.7320     2.6457     3.4641     4.0000 
   C  19    6.5575     2.6458     1.0000     1.7320     2.6458     3.0000 
   C  20    6.0000     3.0000     1.7320     1.0000     1.7321     2.6458 
   C  21    6.5575     2.6458     2.6457     1.7320     2.0000     3.4641 
   C  22   10.5357     1.7320     4.5826     5.5677     6.2450     7.0000 
   C  23   10.5357     1.7320     5.1962     5.5677     6.0000     7.2111 
   C  24    7.0000     3.6056     1.0000     2.9999     4.0000     3.4641 
   C  25    7.9373     3.0000     4.5826     3.6055     3.4641     5.2915 
   C  26    3.6056     5.5678     3.6055     1.7321     1.0000     1.7320 
   C  27    3.0000     6.0000     3.4641     2.0000     1.7320     1.0000 
   C  28    3.4641     6.2450     4.5826     2.6458     1.7320     2.6457 
   C  29    6.9282     4.5826     1.7320     3.6055     4.5826     3.6055 
   C  30    2.0000     7.0000     4.3589     3.0000     2.6457     1.7320 
   C  31    1.7320     7.5499     5.1962     3.6056     3.0000     2.6458 
   C  32    2.6457     7.2112     5.2915     3.4642     2.6458     3.0000 
   H  33    8.9823     1.0812     4.0506     4.0630     4.4225     5.7557 
   H  34    9.7205     1.5967     4.8281     4.8384     5.1440     6.5415 
   H  35    9.7205     1.5967     3.6167     4.8384     5.6193     6.1381 
   H  36    8.9824     1.0812     2.9899     4.0630     4.8264     5.4216 
   H  37    7.9351     1.8397     1.8397     3.1408     4.0131     4.3434 
   H  38    6.3470     3.1409     3.1408     1.8397     1.7732     3.5191 
   H  39   10.5029     1.5200     4.7390     5.5054     6.1022     7.0274 
   H  40   10.6046     2.1114     5.5322     5.6972     6.0320     7.3846 
   H  41   11.1537     2.2900     5.7415     6.1809     6.6200     7.8144 
   H  42   10.5029     1.5200     4.9156     5.5055     6.0320     7.0878 
   H  43   11.1537     2.2900     5.1927     6.1809     6.8428     7.6200 
   H  44   10.6047     2.1114     4.5067     5.6972     6.4446     7.0274 
   H  45    5.6520     4.0130     0.6200     1.7732     2.7431     2.0699 
   H  46    7.3294     3.0634     4.1339     3.0148     2.8442     4.6842 
   H  47    7.8437     3.6201     5.0104     3.8242     3.5191     5.4428 
   H  48    8.5469     3.0634     5.0675     4.2047     4.0841     5.9015 
   H  49    7.5482     4.5067     2.1114     4.0750     5.0675     4.2047 
   H  50    6.9559     5.1927     2.2901     4.0600     5.0104     3.8242 
   H  51    6.3082     4.7390     1.5200     3.1879     4.1339     3.0148 
   H  52    1.7733     7.3297     4.4726     3.3533     3.1407     1.8396 
   H  53    2.8292     7.6541     5.8809     4.0131     3.1408     3.6200 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    7.5498     0.0000 
   C  15    9.1652     1.7321     0.0000 
   C  16    9.0001     1.7321     1.7320     0.0000 
   C  17    7.0000     1.0000     2.6458     2.0000     0.0000 
   C  18    7.2111     1.0000     2.0000     2.6458     1.7320     0.0000 
   C  19    6.2450     1.7320     3.0000     3.4641     2.0000     1.0000 
   C  20    5.5678     2.0000     3.6055     3.6056     1.7320     1.7320 
   C  21    6.0000     1.7320     3.4641     3.0000     1.0000     2.0000 
   C  22   10.1489     2.6458     1.0000     2.0000     3.4641     3.0000 
   C  23   10.0000     2.6458     2.0000     1.0000     3.0000     3.4641 
   C  24    6.9282     3.0000     3.4641     4.5826     3.6055     2.0000 
   C  25    7.2111     2.6457     4.0000     2.6458     1.7320     3.4641 
   C  26    3.0000     4.5826     6.2450     6.0000     4.0000     4.3589 
   C  27    2.6458     5.0000     6.5575     6.5575     4.5826     4.5826 
   C  28    2.6458     5.2915     7.0000     6.5575     4.5826     5.1961 
   C  29    7.0000     4.0000     4.3589     5.5678     4.5826     3.0000 
   C  30    1.7321     6.0000     7.5498     7.5499     5.5677     5.5677 
   C  31    1.0000     6.5575     8.1854     8.0001     6.0000     6.2450 
   C  32    1.7320     6.2450     7.9373     7.5499     5.5678     6.0828 
   H  33    8.4201     1.4155     2.0295     0.6200     1.4332     2.4059 
   H  34    9.1281     2.1829     2.3451     0.6200     2.1943     3.1512 
   H  35    9.4041     2.1829     0.6199     2.3450     3.1512     2.1944 
   H  36    8.6391     1.4156     0.6199     2.0295     2.4060     1.4333 
   H  37    7.6541     1.4158     1.7732     2.8292     2.2901     0.6201 
   H  38    5.7153     2.2901     4.0131     3.3533     1.4158     2.6200 
   H  39   10.0616     2.5121     1.1766     1.4955     3.1995     3.0634 
   H  40   10.0192     2.9083     2.5558     1.1766     3.0634     3.8121 
   H  41   10.6200     3.2380     2.3716     1.6199     3.6200     4.0130 
   H  42   10.0193     2.5121     1.4956     1.1766     3.0634     3.1995 
   H  43   10.7603     3.2380     1.6199     2.3715     4.0130     3.6200 
   H  44   10.2729     2.9083     1.1766     2.5557     3.8121     3.0634 
   H  45    5.5286     3.1407     4.2100     4.8708     3.3533     2.2900 
   H  46    6.6177     2.5121     4.0478     2.9083     1.5200     3.1995 
   H  47    7.0643     3.2380     4.6201     3.2380     2.2901     4.0130 
   H  48    7.8087     2.9083     4.0477     2.5121     2.1114     3.8121 
   H  49    7.6142     4.0478     4.1517     5.5055     4.7390     3.0634 
   H  50    7.1151     4.6200     4.9340     6.1810     5.1927     3.6200 
   H  51    6.3870     4.0478     4.6403     5.6972     4.5067     3.0634 
   H  52    1.8397     6.3328     7.8169     7.9350     5.9770     5.8193 
   H  53    1.8397     6.7055     8.4158     7.9351     5.9770     6.6018 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    4.0000     4.5826     4.3589     0.0000 
   C  23    4.3589     4.5826     4.0000     1.7320     0.0000 
   C  24    1.7320     2.6457     3.4641     4.3589     5.2915     0.0000 
   C  25    3.6055     3.0000     2.0000     4.5826     3.4641     5.2915 
   C  26    3.4641     2.6458     3.0000     7.2111     7.0000     4.5826 
   C  27    3.6055     3.0000     3.6056     7.5498     7.5499     4.3589 
   C  28    4.3589     3.4641     3.6055     7.9372     7.5498     5.5677 
   C  29    2.6457     3.4641     4.3589     5.1962     6.2450     1.0000 
   C  30    4.5826     4.0000     4.5826     8.5440     8.5440     5.1961 
   C  31    5.2915     4.5826     5.0001     9.1652     9.0001     6.0828 
   C  32    5.1962     4.3590     4.5826     8.8882     8.5441     6.2450 
   H  33    3.1021     3.1102     2.4267     2.5068     1.5968     4.3997 
   H  34    3.8917     3.8981     3.1671     2.5068     1.0813     5.1245 
   H  35    3.1671     3.8981     3.8917     1.0812     2.5068     3.3039 
   H  36    2.4267     3.1102     3.1022     1.5967     2.5068     2.8556 
   H  37    1.4158     2.2901     2.6200     2.7430     3.5191     1.7733 
   H  38    2.2901     1.4158     0.6201     4.8708     4.3434     4.0130 
   H  39    4.0477     4.5067     4.1517     0.6200     1.1121     4.6403 
   H  40    4.6403     4.7390     4.0477     2.3520     0.6200     5.7166 
   H  41    4.9340     5.1927     4.6200     1.8397     0.6200     5.7745 
   H  42    4.1517     4.5067     4.0478     1.1121     0.6200     4.9081 
   H  43    4.6200     5.1927     4.9339     0.6200     1.8396     4.9340 
   H  44    4.0478     4.7390     4.6402     0.6200     2.3520     4.1517 
   H  45    1.4158     1.8397     2.8292     5.1927     5.7415     1.4157 
   H  46    3.1879     2.4825     1.4956     4.7390     3.8121     4.9081 
   H  47    4.0601     3.3533     2.3716     5.1928     4.0131     5.7745 
   H  48    4.0750     3.5505     2.5558     4.5067     3.1995     5.7166 
   H  49    2.9083     3.8121     4.6402     4.9156     6.1022     1.1766 
   H  50    3.2380     4.0130     4.9340     5.7415     6.8428     1.6200 
   H  51    2.5121     3.1995     4.1517     5.5323     6.4446     1.1766 
   H  52    4.8212     4.3433     5.0104     8.8161     8.9210     5.2330 
   H  53    5.7415     4.8708     5.0105     9.3512     8.9210     6.8428 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.3589     0.0000 
   C  27    5.1962     1.0000     0.0000 
   C  28    4.5826     1.0000     1.7320     0.0000 
   C  29    6.2450     5.0000     4.5826     6.0000     0.0000 
   C  30    6.0828     1.7320     1.0000     2.0000     5.2915     0.0000 
   C  31    6.2450     2.0000     1.7321     1.7321     6.2450     1.0001 
   C  32    5.5678     1.7321     2.0000     1.0001     6.5575     1.7321 
   H  33    2.0783     5.4215     6.0148     5.9534     5.3983     7.0009 
   H  34    2.3874     6.1381     6.7706     6.6126     6.1177     7.7496 
   H  35    4.5875     6.5415     6.7706     7.3455     4.1190     7.7496 
   H  36    3.9399     5.7557     6.0149     6.5508     3.7689     7.0009 
   H  37    4.0130     4.8708     5.0105     5.7415     2.7431     5.9770 
   H  38    1.7733     2.7430     3.4849     3.2069     4.8708     4.4186 
   H  39    4.1339     7.0878     7.5040     7.7564     5.5322     8.5035 
   H  40    3.1995     7.0274     7.6458     7.5040     6.6898     8.6289 
   H  41    4.0130     7.6200     8.1660     8.1660     6.7056     9.1610 
   H  42    3.8121     7.0274     7.5041     7.6458     5.8323     8.5036 
   H  43    5.0104     7.8143     8.1660     8.5255     5.7415     9.1610 
   H  44    5.0675     7.3846     7.6458     8.1612     4.9156     8.6289 
   H  45    4.8212     3.2070     2.9436     4.2029     1.8396     3.7980 
   H  46    0.6200     3.7437     4.5762     4.0019     5.8323     5.4651 
   H  47    0.6201     4.3318     5.2330     4.4186     6.7056     6.0633 
   H  48    0.6200     4.9753     5.8161     5.1724     6.6898     6.7008 
   H  49    6.4445     5.5456     5.1724     6.5442     0.6200     5.9014 
   H  50    6.8428     5.3371     4.8212     6.3328     0.6200     5.4428 
   H  51    6.1022     4.4738     4.0019     5.4718     0.6200     4.6841 
   H  52    6.6018     2.2901     1.4158     2.6200     5.2100     0.6200 
   H  53    5.8193     2.2901     2.6200     1.4158     7.1725     2.2901 

              C  31      C  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.0000     0.0000 
   H  33    7.4205     6.9483     0.0000 
   H  34    8.1307     7.6120     0.7971     0.0000 
   H  35    8.4394     8.2567     2.6462     2.9532     0.0000 
   H  36    7.6680     7.4665     2.1561     2.6463     0.7970     0.0000 
   H  37    6.7056     6.6019     2.7169     3.3946     1.7992     1.1541 
   H  38    4.7206     4.2029     2.7467     3.4185     4.4691     3.6871 
   H  39    9.0685     8.7272     2.0634     1.9400     1.5200     1.7879 
   H  40    9.0214     8.5036     1.6343     0.8924     3.0940     3.0131 
   H  41    9.6200     9.1611     2.2128     1.6309     2.7883     2.9378 
   H  42    9.0214     8.6290     1.7880     1.5201     1.9400     2.0634 
   H  43    9.7747     9.4829     2.9378     2.7883     1.6309     2.2127 
   H  44    9.3023     9.0888     3.0131     3.0941     0.8924     1.6343 
   H  45    4.6696     4.8400     4.5177     5.3074     4.2354     3.5974 
   H  46    5.6452     4.9942     2.2986     2.7663     4.6007     3.8924 
   H  47    6.1257     5.3763     2.6861     2.9318     5.2069     4.5535 
   H  48    6.8485     6.1504     2.0308     2.1251     4.6575     4.0822 
   H  49    6.8485     7.1345     5.4046     6.0827     3.8351     3.5966 
   H  50    6.4222     6.8180     6.0177     6.7344     4.6606     4.3543 
   H  51    5.6451     5.9890     5.4629     6.2146     4.4713     4.0302 
   H  52    1.4158     2.2901     7.4056     8.1697     7.9732     7.2477 
   H  53    1.4158     0.6200     7.3249     7.9572     8.7589     7.9649 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.2401     0.0000 
   H  39    2.9282     4.6147     0.0000 
   H  40    3.9474     4.3108     1.7320     0.0000 
   H  41    4.0130     4.9592     1.2732     0.8768     0.0000 
   H  42    3.1552     4.4626     0.4921     1.2399     0.8768     0.0000 
   H  43    3.3532     5.4271     0.8768     2.4323     1.7320     1.2732 
   H  44    2.6913     5.1887     1.2399     2.9720     2.4324     1.7320 
   H  45    2.4522     3.2380     5.3312     6.0473     6.3006     5.4888 
   H  46    3.7870     1.1752     4.3510     3.6267     4.3934     4.0841 
   H  47    4.5802     2.0000     4.7316     3.6981     4.5380     4.3935 
   H  48    4.3170     2.3825     4.0019     2.8441     3.6980     3.6267 
   H  49    2.6913     5.1887     5.3059     6.5859     6.5219     5.6452 
   H  50    3.3533     5.4271     6.1021     7.2968     7.2920     6.4167 
   H  51    2.9283     4.6147     5.8161     6.8484     6.9399     6.0772 
   H  52    6.1810     4.9003     8.8148     9.0392     9.5338     8.8447 
   H  53    7.1371     4.5826     9.1620     8.8447     9.5338     9.0393 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    5.8049     5.1259     0.0000 
   H  46    5.2180     5.1724     4.3206     0.0000 
   H  47    5.6083     5.6842     5.1927     0.8768     0.0000 
   H  48    4.8732     5.0373     5.3469     1.2399     0.8769     0.0000 
   H  49    5.4278     4.5762     2.3470     6.0771     6.9399     6.8484 
   H  50    6.2700     5.4279     2.2900     6.4167     7.2920     7.2968 
   H  51    6.1021     5.3060     1.4244     5.6451     6.5219     6.5859 
   H  52    9.4357     8.8610     3.8787     5.9822     6.6131     7.2216 
   H  53    9.9374     9.5769     5.4429     5.2731     5.5677     6.3790 

              H  49      H  50      H  51      H  52      H  53
              -------------------------------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2400     0.8768     0.0000 
   H  52    5.8285     5.2915     4.5919     0.0000 
   H  53    7.7467     7.4373     6.6065     2.8059     0.0000 



ATOMIC CHARGES
  Br   1   -0.0475934257
   O   2   -0.4931891363
   O   3   -0.2757757558
   O   4   -0.5759796007
   O   5    0.0415158839
   O   6   -0.5760366381
   O   7    0.0414442839
   N   8   -0.3275583253
   N   9   -0.2839065931
   N  10   -0.1470693057
   N  11   -0.1412352633
   N  12    0.0821499849
   N  13    0.0798642527
   C  14    0.0738272462
   C  15    0.0094461307
   C  16    0.0094461307
   C  17    0.1431951497
   C  18   -0.0136924644
   C  19    0.0627948958
   C  20    0.1108544585
   C  21    0.0108711897
   C  22   -0.0493720850
   C  23   -0.0493720850
   C  24    0.2141460488
   C  25    0.0788766570
   C  26    0.1771141785
   C  27    0.3074977103
   C  28    0.0580533825
   C  29    0.0124777362
   C  30    0.0949309610
   C  31    0.2808032721
   C  32    0.0320921593
   H  33    0.0460887494
   H  34    0.0460887494
   H  35    0.0460887494
   H  36    0.0460887494
   H  37    0.0656432408
   H  38    0.0677143764
   H  39    0.0244774141
   H  40    0.0244774141
   H  41    0.0244774141
   H  42    0.0244774141
   H  43    0.0244774141
   H  44    0.0244774141
   H  45    0.1548553200
   H  46    0.0659943213
   H  47    0.0659943213
   H  48    0.0659943213
   H  49    0.0322568681
   H  50    0.0322568681
   H  51    0.0322568681
   H  52    0.0754833199
   H  53    0.0697096584


BOND ANGLES
  17    2   25  Car   O3   C3    120.001
  14    8   15  Car  Npl   C3    120.001
  14    8   16  Car  Npl   C3    119.998
  15    8   16   C3  Npl   C3    120.001
  19    9   24  Car  Nam   C2    120.001
  19    9   45  Car  Nam   HC    120.002
  24    9   45   C2  Nam   HC    119.998
  11   10   20   N2   N2  Car    120.001
  10   11   26   N2   N2  Car    120.001
   4   12    5   O-  Ntr   O2    119.998
   4   12   27   O-  Ntr  Car    120.001
   5   12   27   O2  Ntr  Car    120.001
   6   13    7   O-  Ntr   O2    120.001
   6   13   31   O-  Ntr  Car    119.999
   7   13   31   O2  Ntr  Car    120.001
   8   14   17  Npl  Car  Car    120.001
   8   14   18  Npl  Car  Car    119.998
  17   14   18  Car  Car  Car    120.001
   8   15   22  Npl   C3   C3    119.999
   8   15   35  Npl   C3   HC    160.002
   8   15   36  Npl   C3   HC     80.000
  22   15   35   C3   C3   HC     80.000
  22   15   36   C3   C3   HC    160.002
  35   15   36   HC   C3   HC     80.002
   8   16   23  Npl   C3   C3    120.001
   8   16   33  Npl   C3   HC     79.997
   8   16   34  Npl   C3   HC    159.996
  23   16   33   C3   C3   HC    160.002
  23   16   34   C3   C3   HC     80.004
  33   16   34   HC   C3   HC     79.999
   2   17   14   O3  Car  Car    120.001
   2   17   21   O3  Car  Car    120.001
  14   17   21  Car  Car  Car    119.999
  14   18   19  Car  Car  Car    120.001
  14   18   37  Car  Car   HC    119.997
  19   18   37  Car  Car   HC    120.002
   9   19   18  Nam  Car  Car    120.001
   9   19   20  Nam  Car  Car    120.001
  18   19   20  Car  Car  Car    119.999
  10   20   19   N2  Car  Car    119.999
  10   20   21   N2  Car  Car    120.001
  19   20   21  Car  Car  Car    120.001
  17   21   20  Car  Car  Car    120.001
  17   21   38  Car  Car   HC    120.002
  20   21   38  Car  Car   HC    119.997
  15   22   39   C3   C3   HC     89.999
  15   22   43   C3   C3   HC    179.974
  15   22   44   C3   C3   HC     90.001
  39   22   43   HC   C3   HC     90.000
  39   22   44   HC   C3   HC    179.974
  43   22   44   HC   C3   HC     90.000
  16   23   40   C3   C3   HC     89.999
  16   23   41   C3   C3   HC    179.974
  16   23   42   C3   C3   HC     90.001
  40   23   41   HC   C3   HC     90.000
  40   23   42   HC   C3   HC    179.974
  41   23   42   HC   C3   HC     90.000
   3   24    9   O2   C2  Nam    120.001
   3   24   29   O2   C2   C3    119.998
   9   24   29  Nam   C2   C3    120.001
   2   25   46   O3   C3   HC     90.001
   2   25   47   O3   C3   HC    179.974
   2   25   48   O3   C3   HC     89.999
  46   25   47   HC   C3   HC     89.995
  46   25   48   HC   C3   HC    179.974
  47   25   48   HC   C3   HC     90.005
  11   26   27   N2  Car  Car    120.001
  11   26   28   N2  Car  Car    119.999
  27   26   28  Car  Car  Car    120.001
  12   27   26  Ntr  Car  Car    120.001
  12   27   30  Ntr  Car  Car    119.999
  26   27   30  Car  Car  Car    120.001
   1   28   26   Br  Car  Car    120.001
   1   28   32   Br  Car  Car    119.998
  26   28   32  Car  Car  Car    120.001
  24   29   49   C2   C3   HC     90.000
  24   29   50   C2   C3   HC    179.974
  24   29   51   C2   C3   HC     90.000
  49   29   50   HC   C3   HC     90.000
  49   29   51   HC   C3   HC    179.974
  50   29   51   HC   C3   HC     90.000
  27   30   31  Car  Car  Car    120.001
  27   30   52  Car  Car   HC    120.001
  31   30   52  Car  Car   HC    119.998
  13   31   30  Ntr  Car  Car    120.001
  13   31   32  Ntr  Car  Car    120.001
  30   31   32  Car  Car  Car    119.998
  28   32   31  Car  Car  Car    119.998
  28   32   53  Car  Car   HC    120.000
  31   32   53  Car  Car   HC    120.002


TORSION ANGLES
  25    2   17   14    179.974
  25    2   17   21      0.026
  17    2   25   46      0.026
  17    2   25   47      0.026
  17    2   25   48    179.974
  15    8   14   17    179.974
  15    8   14   18      0.026
  16    8   14   17      0.026
  16    8   14   18    179.974
  14    8   15   22    179.974
  14    8   15   35      0.026
  14    8   15   36      0.026
  16    8   15   22      0.026
  16    8   15   35    179.974
  16    8   15   36    179.974
  14    8   16   23    179.974
  14    8   16   33      0.026
  14    8   16   34      0.026
  15    8   16   23      0.026
  15    8   16   33    179.974
  15    8   16   34    179.974
  24    9   19   18      0.026
  24    9   19   20    179.974
  45    9   19   18    179.974
  45    9   19   20      0.026
  19    9   24    3      0.026
  19    9   24   29    179.974
  45    9   24    3    179.974
  45    9   24   29      0.026
  20   10   11   26    179.974
  11   10   20   19    179.974
  11   10   20   21      0.026
  10   11   26   27      0.026
  10   11   26   28    179.974
   4   12   27   26    179.974
   4   12   27   30      0.026
   5   12   27   26      0.026
   5   12   27   30    179.974
   6   13   31   30    179.974
   6   13   31   32      0.026
   7   13   31   30      0.026
   7   13   31   32    179.974
   8   14   17    2      0.026
   8   14   17   21    179.974
  18   14   17    2    179.974
  18   14   17   21      0.026
   8   14   18   19    179.974
   8   14   18   37      0.026
  17   14   18   19      0.026
  17   14   18   37    179.974
   8   15   22   39      0.026
   8   15   22   43      0.026
   8   15   22   44    179.974
  35   15   22   39    179.974
  35   15   22   43    179.974
  35   15   22   44      0.026
  36   15   22   39    179.974
  36   15   22   43    179.974
  36   15   22   44      0.026
   8   16   23   40    179.974
   8   16   23   41    179.974
   8   16   23   42      0.026
  33   16   23   40      0.026
  33   16   23   41      0.026
  33   16   23   42    179.974
  34   16   23   40      0.026
  34   16   23   41      0.026
  34   16   23   42    179.974
   2   17   21   20    179.974
   2   17   21   38      0.026
  14   17   21   20      0.026
  14   17   21   38    179.974
  14   18   19    9    179.974
  14   18   19   20      0.026
  37   18   19    9      0.026
  37   18   19   20    179.974
   9   19   20   10      0.026
   9   19   20   21    179.974
  18   19   20   10    179.974
  18   19   20   21      0.026
  10   20   21   17    179.974
  10   20   21   38      0.026
  19   20   21   17      0.026
  19   20   21   38    179.974
   3   24   29   49      0.026
   3   24   29   50    180.000
   3   24   29   51    179.974
   9   24   29   49    179.974
   9   24   29   50    180.000
   9   24   29   51      0.026
  11   26   27   12      0.026
  11   26   27   30    179.974
  28   26   27   12    179.974
  28   26   27   30      0.026
  11   26   28    1      0.026
  11   26   28   32    179.974
  27   26   28    1    179.974
  27   26   28   32      0.026
  12   27   30   31    179.974
  12   27   30   52      0.026
  26   27   30   31      0.026
  26   27   30   52    179.974
   1   28   32   31    179.974
   1   28   32   53      0.026
  26   28   32   31      0.026
  26   28   32   53    179.974
  27   30   31   13    179.974
  27   30   31   32      0.026
  52   30   31   13      0.026
  52   30   31   32    179.974
  13   31   32   28    179.974
  13   31   32   53      0.026
  30   31   32   28      0.026
  30   31   32   53    179.974