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N,N'-Dimethyl-9,9'-bisacridinium nitrate
N,N'-Dimethyl-9,9'-bisacridinium nitrate ID: API-45531
CAS:2315-97-1
Supplier:APIchem

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SMILES:[O-][N+](=O)[O-].[O-][N+](=O)[O-].[n+]1(c2c(c(c3c4c([n+](c5c3cccc5)C)cccc4)c3c1cccc3)cccc2)C	ChemMol.com
FORMULA: C28H22N4O6
MASS: 510.4975
EXACT MASS: 510.1539344
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    7.9834     6.3824     0.0000 
   O   4    9.6299     7.9834     1.7320     0.0000 
   O   5    1.7320     1.7320     6.7510     8.4603     0.0000 
   O   6    9.3753     7.8674     1.7321     1.7321     7.9835     0.0000 
   N   7    7.1296     6.1084     3.7616     5.1606     5.4472     3.7617 
   N   8    7.8125     7.9067     8.7038    10.1606     6.3147     8.7038 
   N   9    1.0000     1.0000     7.0011     8.6612     1.0000     8.3771 
   N  10    8.9697     7.3793     1.0000     1.0000     7.7004     1.0001 
   C  11    6.9938     6.4338     5.7265     7.1606     5.2682     5.7265 
   C  12    7.1382     6.8143     6.7167     8.1606     5.4584     6.7167 
   C  13    8.0966     7.8126     7.3671     8.7038     6.4339     7.1606 
   C  14    6.1084     5.4584     5.1606     6.7167     4.3764     5.4435 
   C  15    6.4338     6.3147     7.1606     8.7038     4.8202     7.3671 
   C  16    7.8405     7.1383     5.4435     6.7167     6.1085     5.1606 
   C  17    8.4021     8.3112     8.3424     9.6993     6.8144     8.1606 
   C  18    6.1865     5.2682     4.1606     5.7265     4.4847     4.5067 
   C  19    6.8143     6.9221     8.1606     9.6993     5.3174     8.3424 
   C  20    7.9015     6.9939     4.5067     5.7265     6.1866     4.1606 
   C  21    5.2440     4.8096     5.7650     7.4074     3.5264     6.2715 
   C  22    8.8599     8.4158     7.1274     8.3144     7.1583     6.6860 
   C  23    8.7520     8.1323     6.2715     7.4074     7.0244     5.7650 
   C  24    5.4220     5.2748     6.6860     8.3144     3.7862     7.1274 
   C  25    9.4302     9.3523     9.0832    10.3461     7.8531     8.7411 
   C  26    5.4300     4.3485     3.7345     5.4196     3.7975     4.4769 
   C  27    6.3110     6.6680     8.7411    10.3461     4.9765     9.0832 
   C  28    8.8647     7.8684     4.4769     5.4196     7.1643     3.7345 
   C  29    7.4021     6.1865     2.7980     4.1606     5.7993     2.7980 
   C  30    8.3112     8.5765     9.6993    11.1606     6.9221     9.6993 
   C  31    9.8457     9.4466     7.9657     9.0418     8.1574     7.3632 
   C  32    4.3086     3.7716     5.4852     7.1937     2.5767     6.2708 
   C  33    4.7498     4.9088     7.3632     9.0418     3.2613     7.9657 
   C  34    9.6406     8.9088     6.2708     7.1937     7.9086     5.4852 
   C  35    4.4230     3.4785     4.5142     6.2382     2.7638     5.4418 
   C  36   10.1088     9.8800     8.9113    10.0418     8.4731     8.3771 
   C  37    9.6923     8.7887     5.4418     6.2382     7.9715     4.5142 
   C  38    5.2736     5.6984     8.3771    10.0418     3.9857     8.9113 
   H  39    8.7700     8.2094     6.5521     7.7079     7.0486     6.0711 
   H  40    5.3521     5.1114     6.3772     8.0093     3.6821     6.8367 
   H  41    5.2929     4.9566     6.0711     7.7079     3.5954     6.5522 
   H  42    8.8059     8.3038     6.8367     8.0093     7.0932     6.3771 
   H  43    5.6410     4.4015     3.1341     4.8349     4.0905     3.9868 
   H  44    9.6744     9.6955     9.6763    10.9563     8.1463     9.3573 
   H  45    8.9844     7.8867     3.9867     4.8349     7.3136     3.1341 
   H  46    6.6854     7.1537     9.3573    10.9563     5.4412     9.6763 
   H  47    8.8379     9.0286     9.7742    11.1778     7.4028     9.6637 
   H  48    8.6640     9.0225    10.3170    11.7806     7.3420    10.3170 
   H  49    7.7982     8.1466     9.6637    11.1778     6.4653     9.7742 
   H  50    6.8211     5.5752     2.6719     4.2065     5.2455     3.0475 
   H  51    7.6322     6.3144     2.2168     3.5406     6.0902     2.2168 
   H  52    7.9890     6.7994     3.0475     4.2065     6.3653     2.6720 
   H  53    3.7892     3.4472     5.9694     7.6915     2.0710     6.8356 
   H  54   10.3152     9.8407     7.9476     8.9220     8.6111     7.2162 
   H  55   10.1823     9.4928     6.8356     7.6916     8.4516     5.9694 
   H  56    4.1329     4.3137     7.2162     8.9220     2.6480     7.9476 
   H  57   10.7144    10.4992     9.4174    10.4939     9.0856     8.8088 
   H  58    3.9945     2.9127     4.4841     6.2157     2.4264     5.5855 
   H  59    5.0475     5.6571     8.8088    10.4939     3.9254     9.4174 
   H  60   10.2605     9.3121     5.5855     6.2158     8.5456     4.4841 

              N   7      N   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.0000     0.0000 
   N   9    6.1865     7.3127     0.0000 
   N  10    4.1606     9.1606     7.9834     0.0000 
   C  11    2.0000     3.0000     6.1930     6.1606     0.0000 
   C  12    3.0000     2.0000     6.4338     7.1606     1.0000     0.0000 
   C  13    3.6056     1.7321     7.4159     7.7094     1.7321     1.0001 
   C  14    1.7320     3.6055     5.2682     5.7265     1.0000     1.7320 
   C  15    3.6055     1.7320     5.8168     7.7094     1.7320     1.0000 
   C  16    1.7321     3.6056     6.9939     5.7265     1.0001     1.7321 
   C  17    4.5826     1.0001     7.8126     8.7038     2.6458     1.7321 
   C  18    1.0000     4.5826     5.2643     4.7404     1.7320     2.6457 
   C  19    4.5826     1.0000     6.3147     8.7038     2.6457     1.7320 
   C  20    1.0001     4.5826     6.9910     4.7404     1.7321     2.6458 
   C  21    2.6902     3.4482     4.4746     6.4404     1.7602     2.0072 
   C  22    3.4484     2.6902     8.1151     7.3401     2.0074     1.7603 
   C  23    2.6903     3.4483     7.9388     6.4404     1.7603     2.0073 
   C  24    3.4483     2.6901     4.7804     7.3401     2.0073     1.7602 
   C  25    5.3335     1.7603     8.8518     9.3622     3.5081     2.6903 
   C  26    1.7602     5.3334     4.4653     4.4856     2.6902     3.5081 
   C  27    5.3334     1.7602     5.9458     9.3622     3.5081     2.6902 
   C  28    1.7603     5.3335     7.9335     4.4856     2.6903     3.5081 
   C  29    1.0000     6.0000     6.4212     3.1606     3.0000     4.0000 
   C  30    6.0000     1.0000     7.9067    10.1606     4.0000     3.0000 
   C  31    4.3833     3.0694     9.1236     8.0916     3.0490     2.7088 
   C  32    3.0693     4.3832     3.4847     6.2758     2.7087     3.0489 
   C  33    4.3832     3.0693     4.2541     8.0916     3.0489     2.7087 
   C  34    3.0694     4.3833     8.7912     6.2759     2.7088     3.0490 
   C  35    2.7087     5.2484     3.4786     5.3512     3.0693     3.6691 
   C  36    5.2484     2.7088     9.4621     9.0816     3.6691     3.0694 
   C  37    2.7088     5.2484     8.7888     5.3512     3.0694     3.6691 
   C  38    5.2484     2.7087     4.9386     9.0815     3.6691     3.0693 
   H  39    2.9280     3.1811     7.9789     6.7380     1.7865     1.8710 
   H  40    3.1811     2.9280     4.6665     7.0370     1.8710     1.7865 
   H  41    2.9280     3.1811     4.5647     6.7380     1.7865     1.8710 
   H  42    3.1811     2.9280     8.0376     7.0370     1.8710     1.7865 
   H  43    1.8710     5.9200     4.6521     3.9197     3.1811     4.0532 
   H  44    5.9200     1.8710     9.1462     9.9705     4.0532     3.1811 
   H  45    1.8710     5.9200     8.0293     3.9197     3.1811     4.0532 
   H  46    5.9200     1.8710     6.3895     9.9705     4.0532     3.1811 
   H  47    6.0319     1.1766     8.3949    10.1795     4.0478     3.0634 
   H  48    6.6200     1.6200     8.3142    10.7806     4.6200     3.6200 
   H  49    6.0319     1.1766     7.4381    10.1795     4.0478     3.0634 
   H  50    1.1766     6.0319     5.8345     3.2208     3.0634     4.0478 
   H  51    1.6200     6.6200     6.6386     2.5406     3.6200     4.6200 
   H  52    1.1766     6.0319     7.0136     3.2208     3.0634     4.0478 
   H  53    3.6892     4.5035     3.0293     6.7951     3.2061     3.4078 
   H  54    4.5036     3.6893     9.5637     7.9967     3.4079     3.2062 
   H  55    3.6893     4.5036     9.3492     6.7951     3.2062     3.4079 
   H  56    4.5035     3.6892     3.6378     7.9966     3.4078     3.2061 
   H  57    5.7973     3.2062    10.0761     9.5464     4.2751     3.6893 
   H  58    3.2061     5.7972     3.0181     5.3833     3.6892     4.2751 
   H  59    5.7972     3.2061     4.8266     9.5464     4.2751     3.6892 
   H  60    3.2062     5.7973     9.3456     5.3834     3.6893     4.2751 

              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    2.0000     1.7321     2.6458     0.0000 
   C  17    1.0000     3.4641     2.0000     3.0000     0.0000 
   C  18    3.4641     1.0000     3.0000     2.0000     4.3589     0.0000 
   C  19    2.0000     3.0000     1.0000     3.4641     1.7321     4.0000 
   C  20    3.0000     2.0000     3.4641     1.0000     4.0000     1.7321 
   C  21    3.0072     1.0416     1.7164     2.6799     3.6019     1.7761 
   C  22    1.0416     3.0072     2.6799     1.7165     1.7760     3.6020 
   C  23    1.7164     2.6799     3.0072     1.0416     2.6224     3.0416 
   C  24    2.6799     1.7165     1.0416     3.0072     3.0415     2.6225 
   C  25    1.7761     4.4034     3.0416     3.6460     1.0416     5.2402 
   C  26    4.4034     1.7761     3.6460     3.0416     5.2402     1.0416 
   C  27    3.0416     3.6460     1.7761     4.4034     2.6799     4.6220 
   C  28    3.6460     3.0416     4.4034     1.7761     4.6220     2.6799 
   C  29    4.5826     2.6457     4.5826     2.6458     5.5678     1.7320 
   C  30    2.6458     4.5826     2.6457     4.5826     1.7321     5.5678 
   C  31    1.8001     4.0488     3.5322     2.6753     2.0693     4.6208 
   C  32    4.0488     1.8001     2.6753     3.5322     4.6208     2.0693 
   C  33    3.5322     2.6753     1.8001     4.0488     3.6767     3.4808 
   C  34    2.6753     3.5322     4.0488     1.8001     3.4808     3.6767 
   C  35    4.6477     2.0693     3.5164     3.6767     5.3519     1.8001 
   C  36    2.0693     4.6477     3.6767     3.5164     1.8001     5.3519 
   C  37    3.5164     3.6767     4.6477     2.0693     4.4053     3.5322 
   C  38    3.6767     3.5164     2.0693     4.6477     3.5322     4.4053 
   H  39    1.4558     2.7519     2.8620     1.2251     2.3299     3.2037 
   H  40    2.7520     1.4559     1.2252     2.8621     3.2038     2.3300 
   H  41    2.8621     1.2252     1.4559     2.7520     3.3913     2.0474 
   H  42    1.2251     2.8620     2.7519     1.4558     2.0474     3.3912 
   H  43    4.9111     2.3300     4.2482     3.3913     5.7817     1.4559 
   H  44    2.3299     4.9111     3.3912     4.2482     1.4558     5.7817 
   H  45    4.2482     3.3912     4.9111     2.3299     5.2303     2.8620 
   H  46    3.3913     4.2482     2.3300     4.9111     2.8621     5.2303 
   H  47    2.5121     4.7390     2.9083     4.5067     1.5201     5.6972 
   H  48    3.2380     5.1927     3.2380     5.1927     2.2901     6.1810 
   H  49    2.9083     4.5067     2.5121     4.7390     2.1115     5.5055 
   H  50    4.7390     2.5121     4.5067     2.9083     5.6972     1.5200 
   H  51    5.1927     3.2380     5.1927     3.2380     6.1810     2.2901 
   H  52    4.5067     2.9083     4.7390     2.5121     5.5055     2.1114 
   H  53    4.3962     2.3593     2.8696     4.0814     4.8642     2.6893 
   H  54    2.3593     4.3962     4.0814     2.8696     2.6893     4.8642 
   H  55    2.8696     4.0814     4.3962     2.3593     3.5453     4.2806 
   H  56    4.0814     2.8696     2.3593     4.3962     4.2806     3.5453 
   H  57    2.6893     5.2588     4.2806     4.0699     2.3593     5.9431 
   H  58    5.2588     2.6893     4.0699     4.2806     5.9431     2.3593 
   H  59    4.2806     4.0699     2.6893     5.2588     4.0814     4.9223 
   H  60    4.0699     4.2806     5.2588     2.6893     4.9223     4.0814 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.3589     0.0000 
   C  21    2.6224     3.0416     0.0000 
   C  22    3.0415     2.6225     3.6409     0.0000 
   C  23    3.6019     1.7761     3.5199     0.9307     0.0000 
   C  24    1.7760     3.6020     0.9307     3.5199     3.6409     0.0000 
   C  25    2.6799     4.6220     4.6249     2.0693     3.0000     4.0831 
   C  26    4.6220     2.6799     2.0694     4.6250     4.0831     3.0001 
   C  27    1.0416     5.2402     3.0000     4.0831     4.6249     2.0693 
   C  28    5.2402     1.0416     4.0831     3.0001     2.0694     4.6250 
   C  29    5.5678     1.7321     3.5081     4.3384     3.5081     4.3384 
   C  30    1.7320     5.5678     4.3383     3.5080     4.3383     3.5080 
   C  31    3.6767     3.4808     4.6558     1.0416     1.7052     4.4557 
   C  32    3.4808     3.6767     1.0417     4.6558     4.4557     1.7053 
   C  33    2.0693     4.6208     1.7052     4.4557     4.6558     1.0416 
   C  34    4.6208     2.0693     4.4557     1.7053     1.0417     4.6558 
   C  35    4.4053     3.5322     1.8002     5.0765     4.6914     2.6462 
   C  36    3.5322     4.4053     5.0764     1.8001     2.6461     4.6913 
   C  37    5.3519     1.8001     4.6914     2.6462     1.8002     5.0765 
   C  38    1.8001     5.3519     2.6461     4.6913     5.0764     1.8001 
   H  39    3.3912     2.0474     3.5264     0.6200     0.3108     3.5670 
   H  40    2.0474     3.3913     0.6199     3.5265     3.5671     0.3109 
   H  41    2.3300     3.2038     0.3108     3.5671     3.5265     0.6200 
   H  42    3.2037     2.3299     3.5670     0.3109     0.6199     3.5264 
   H  43    5.2303     2.8621     2.6893     5.0442     4.4240     3.6200 
   H  44    2.8620     5.2303     5.0441     2.6892     3.6199     4.4239 
   H  45    5.7817     1.4558     4.4240     3.6200     2.6893     5.0442 
   H  46    1.4559     5.7817     3.6199     4.4240     5.0441     2.6892 
   H  47    2.1114     5.5055     4.6247     3.2417     4.1259     3.8565 
   H  48    2.2901     6.1810     4.9114     4.0563     4.9115     4.0563 
   H  49    1.5200     5.6972     4.1259     3.8566     4.6247     3.2416 
   H  50    5.5055     2.1115     3.2417     4.6248     3.8567     4.1260 
   H  51    6.1810     2.2901     4.0564     4.9116     4.0564     4.9115 
   H  52    5.6972     1.5201     3.8566     4.1260     3.2418     4.6248 
   H  53    3.5453     4.2806     1.4559     5.0893     4.9658     1.8334 
   H  54    4.2806     3.5453     5.0893     1.4558     1.8333     4.9658 
   H  55    4.8642     2.6893     4.9658     1.8334     1.4559     5.0893 
   H  56    2.6893     4.8642     1.8333     4.9658     5.0893     1.4558 
   H  57    4.0814     4.9223     5.6963     2.3593     3.1478     5.3015 
   H  58    4.9223     4.0814     2.3594     5.6964     5.3015     3.1479 
   H  59    2.3593     5.9431     3.1478     5.3015     5.6963     2.3593 
   H  60    5.9431     2.3593     5.3015     3.1479     2.3594     5.6964 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    6.1716     0.0000 
   C  27    3.5199     5.0694     0.0000 
   C  28    5.0694     3.5199     6.1716     0.0000 
   C  29    6.2861     2.0072     6.2861     2.0073     0.0000 
   C  30    2.0073     6.2861     2.0072     6.2861     7.0000     0.0000 
   C  31    1.8002     5.6513     4.6914     3.6288     5.2126     3.6691 
   C  32    5.6513     1.8002     3.6288     4.6914     3.6691     5.2126 
   C  33    4.6914     3.6288     1.8002     5.6513     5.2126     3.6691 
   C  34    3.6288     4.6914     5.6513     1.8002     3.6691     5.2126 
   C  35    6.3515     1.0417     4.6447     4.4557     3.0489     6.1308 
   C  36    1.0417     6.3515     4.4557     4.6447     6.1309     3.0490 
   C  37    4.6447     4.4557     6.3515     1.0417     3.0490     6.1309 
   C  38    4.4557     4.6447     1.0417     6.3515     6.1308     3.0489 
   H  39    2.6893     4.2431     4.4240     2.3801     3.7768     4.0532 
   H  40    4.2432     2.6893     2.3801     4.4240     4.0532     3.7768 
   H  41    4.4240     2.3801     2.6893     4.2432     3.7768     4.0532 
   H  42    2.3801     4.4240     4.2431     2.6893     4.0532     3.7768 
   H  43    6.6864     0.6199     5.6893     3.5671     1.7865     6.8816 
   H  44    0.6199     6.6863     3.5670     5.6893     6.8816     1.7865 
   H  45    5.6893     3.5670     6.6863     0.6199     1.7865     6.8816 
   H  46    3.5671     5.6893     0.6199     6.6864     6.8816     1.7865 
   H  47    1.4938     6.4870     2.5682     6.1414     7.0274     0.6200 
   H  48    2.3687     6.8835     2.3686     6.8835     7.6200     0.6200 
   H  49    2.5683     6.1414     1.4937     6.4871     7.0274     0.6200 
   H  50    6.4871     1.4937     6.1414     2.5683     0.6200     7.0274 
   H  51    6.8835     2.3686     6.8835     2.3687     0.6200     7.6200 
   H  52    6.1414     2.5682     6.4870     1.4938     0.6200     7.0274 
   H  53    5.9051     2.3594     3.5115     5.3015     4.2751     5.2551 
   H  54    2.3594     5.9051     5.3015     3.5115     5.2551     4.2751 
   H  55    3.5115     5.3015     5.9051     2.3594     4.2751     5.2551 
   H  56    5.3015     3.5115     2.3594     5.9051     5.2551     4.2751 
   H  57    1.4559     6.9507     4.9658     5.0766     6.6539     3.4079 
   H  58    6.9507     1.4559     5.0766     4.9658     3.4078     6.6538 
   H  59    4.9658     5.0766     1.4559     6.9507     6.6538     3.4078 
   H  60    5.0766     4.9658     6.9507     1.4559     3.4079     6.6539 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    5.6804     0.0000 
   C  33    5.3321     1.9584     0.0000 
   C  34    1.9584     5.3321     5.6804     0.0000 
   C  35    6.1181     1.0416     3.0000     5.4329     0.0000 
   C  36    1.0416     6.1181     5.4329     3.0000     6.6907     0.0000 
   C  37    3.0000     5.4329     6.1181     1.0416     5.3321     4.0416 
   C  38    5.4329     3.0000     1.0416     6.1181     4.0416     5.3321 
   H  39    1.4559     4.4951     4.5619     1.2305     4.7967     2.3593 
   H  40    4.4952     1.4558     1.2304     4.5620     2.3593     4.7968 
   H  41    4.5620     1.2304     1.4558     4.4952     2.0777     4.9253 
   H  42    1.2305     4.5619     4.4951     1.4559     4.9253     2.0777 
   H  43    6.0510     2.3593     4.2335     4.9253     1.4558     6.8053 
   H  44    2.3593     6.0510     4.9253     4.2335     6.8052     1.4559 
   H  45    4.2335     4.9253     6.0510     2.3593     4.5619     5.2554 
   H  46    4.9253     4.2335     2.3593     6.0510     5.2553     4.5620 
   H  47    3.2467     5.5553     4.1415     4.9244     6.4247     2.5248 
   H  48    4.1198     5.7541     4.1197     5.7541     6.6945     3.3933 
   H  49    4.1416     4.9244     3.2466     5.5553     5.8877     3.6037 
   H  50    5.5553     3.2466     4.9244     4.1416     2.5247     6.4248 
   H  51    5.7541     4.1197     5.7541     4.1198     3.3933     6.6946 
   H  52    4.9244     4.1415     5.5553     3.2467     3.6036     5.8878 
   H  53    6.0944     0.6200     1.7313     5.8761     1.4558     6.4541 
   H  54    0.6200     6.0944     5.8761     1.7313     6.4541     1.4558 
   H  55    1.7313     5.8761     6.0944     0.6200     6.0219     2.7408 
   H  56    5.8761     1.7313     0.6200     6.0944     2.7408     6.0219 
   H  57    1.4558     6.7380     6.0219     3.3551     7.3066     0.6200 
   H  58    6.7380     1.4558     3.3551     6.0219     0.6200     7.3066 
   H  59    6.0219     3.3551     1.4558     6.7380     4.3865     5.8761 
   H  60    3.3551     6.0219     6.7380     1.4558     5.8761     4.3865 

              C  37      C  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   C  37    0.0000 
   C  38    6.6907     0.0000 
   H  39    2.0777     4.9253     0.0000 
   H  40    4.9253     2.0777     3.5192     0.0000 
   H  41    4.7968     2.3593     3.5056     0.3092     0.0000 
   H  42    2.3593     4.7967     0.3092     3.5056     3.5192     0.0000 
   H  43    4.5620     5.2553     4.6140     3.3092     3.0000     4.8208 
   H  44    5.2554     4.5619     3.3092     4.6140     4.8208     3.0000 
   H  45    1.4559     6.8052     3.0000     4.8208     4.6140     3.3092 
   H  46    6.8053     1.4558     4.8208     3.0000     3.3092     4.6140 
   H  47    5.8878     3.6036     3.8261     4.1014     4.3573     3.5320 
   H  48    6.6946     3.3933     4.6200     4.3355     4.6200     4.3355 
   H  49    6.4248     2.5247     4.3573     3.5320     3.8261     4.1014 
   H  50    3.6037     5.8877     4.1014     3.8261     3.5320     4.3573 
   H  51    3.3933     6.6945     4.3355     4.6200     4.3355     4.6200 
   H  52    2.5248     6.4247     3.5320     4.3573     4.1014     3.8261 
   H  53    6.0219     2.7408     4.9809     1.6657     1.5369     5.0222 
   H  54    2.7408     6.0219     1.6658     4.9810     5.0223     1.5370 
   H  55    1.4558     6.4541     1.5370     5.0223     4.9810     1.6658 
   H  56    6.4541     1.4558     5.0222     1.5369     1.6657     4.9809 
   H  57    4.3865     5.8761     2.8788     5.4123     5.5440     2.6162 
   H  58    5.8761     4.3865     5.4122     2.8787     2.6162     5.5439 
   H  59    7.3066     0.6200     5.5439     2.6162     2.8787     5.4122 
   H  60    0.6200     7.3066     2.6162     5.5440     5.4123     2.8788 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    7.2177     0.0000 
   H  45    3.5056     6.3092     0.0000 
   H  46    6.3092     3.5056     7.2177     0.0000 
   H  47    7.0650     1.1843     6.7503     2.3978     0.0000 
   H  48    7.4828     2.0011     7.4828     2.0011     0.8768     0.0000 
   H  49    6.7503     2.3978     7.0650     1.1843     1.2400     0.8768 
   H  50    1.1843     7.0650     2.3978     6.7503     7.1090     7.6452 
   H  51    2.0011     7.4828     2.0011     7.4828     7.6452     8.2400 
   H  52    2.3978     6.7503     1.1843     7.0650     7.0000     7.6452 
   H  53    2.8787     6.2572     5.5439     4.0871     5.6542     5.7591 
   H  54    6.2573     2.8788     4.0872     5.5440     3.8329     4.7089 
   H  55    5.5440     4.0872     2.8788     6.2573     4.9021     5.7592 
   H  56    4.0871     5.5439     6.2572     2.8787     4.7572     4.7089 
   H  57    7.3933     1.6658     5.6756     5.0223     2.8333     3.6668 
   H  58    1.6657     7.3932     5.0222     5.6756     6.9734     7.2035 
   H  59    5.6756     5.0222     7.3932     1.6657     3.9959     3.6667 
   H  60    5.0223     5.6756     1.6658     7.3933     6.3787     7.2036 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    7.0000     0.0000 
   H  51    7.6452     0.8768     0.0000 
   H  52    7.1090     1.2400     0.8768     0.0000 
   H  53    4.9020     3.8328     4.7089     4.7572     0.0000 
   H  54    4.7573     5.6543     5.7592     4.9021     6.5410     0.0000 
   H  55    5.6543     4.7573     4.7089     3.8329     6.4035     1.3342 
   H  56    3.8328     4.9020     5.7591     5.6542     1.3342     6.4035 
   H  57    3.9960     6.9734     7.2036     6.3787     7.0714     1.6658 
   H  58    6.3787     2.8332     3.6667     3.9959     1.6658     7.0714 
   H  59    2.8332     6.3787     7.2035     6.9734     3.0000     6.6166 
   H  60    6.9734     3.9960     3.6668     2.8333     6.6166     3.0000 

              H  55      H  56      H  57      H  58      H  59      H  60
              ------------------------------------------------------------------
   H  55    0.0000 
   H  56    6.5410     0.0000 
   H  57    3.0000     6.6166     0.0000 
   H  58    6.6166     3.0000     7.9230     0.0000 
   H  59    7.0714     1.6658     6.4035     4.6658     0.0000 
   H  60    1.6658     7.0714     4.6658     6.4035     7.9230     0.0000 




ATOMIC CHARGES
   O   1   -0.5687659115
   O   2   -0.5687659115
   O   3   -0.5687659115
   O   4   -0.5687659115
   O   5    0.0503389186
   O   6    0.0503389186
   N   7   -0.1930440909
   N   8   -0.1930440909
   N   9    0.0871929044
   N  10    0.0871929044
   C  11    0.0104998274
   C  12    0.0104998274
   C  13    0.0547183939
   C  14    0.0547183939
   C  15    0.0547183939
   C  16    0.0547183939
   C  17    0.2157340407
   C  18    0.2157340407
   C  19    0.2157340407
   C  20    0.2157340407
   C  21   -0.0476991330
   C  22   -0.0476991330
   C  23   -0.0476991330
   C  24   -0.0476991330
   C  25    0.0103508034
   C  26    0.0103508034
   C  27    0.0103508034
   C  28    0.0103508034
   C  29    0.1415561174
   C  30    0.1415561174
   C  31   -0.0607709192
   C  32   -0.0607709192
   C  33   -0.0607709192
   C  34   -0.0607709192
   C  35   -0.0555061885
   C  36   -0.0555061885
   C  37   -0.0555061885
   C  38   -0.0555061885
   H  39    0.0625720117
   H  40    0.0625720117
   H  41    0.0625720117
   H  42    0.0625720117
   H  43    0.0683405326
   H  44    0.0683405326
   H  45    0.0683405326
   H  46    0.0683405326
   H  47    0.0993387224
   H  48    0.0993387224
   H  49    0.0993387224
   H  50    0.0993387224
   H  51    0.0993387224
   H  52    0.0993387224
   H  53    0.0617812522
   H  54    0.0617812522
   H  55    0.0617812522
   H  56    0.0617812522
   H  57    0.0619651956
   H  58    0.0619651956
   H  59    0.0619651956
   H  60    0.0619651956


BOND ANGLES
  18    7   20  Car  Nar  Car    120.001
  18    7   29  Car  Nar   C3    120.001
  20    7   29  Car  Nar   C3    119.998
  17    8   19  Car  Nar  Car    120.001
  17    8   30  Car  Nar   C3    119.998
  19    8   30  Car  Nar   C3    120.001
   1    9    2   O-  Ntr   O-    120.001
   1    9    5   O-  Ntr   O2    119.999
   2    9    5   O-  Ntr   O2    120.001
   3   10    4   O-  Ntr   O-    120.001
   3   10    6   O-  Ntr   O2    120.001
   4   10    6   O-  Ntr   O2    119.998
  12   11   14  Car  Car  Car    120.001
  12   11   16  Car  Car  Car    119.998
  14   11   16  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    119.998
  11   12   15  Car  Car  Car    120.001
  13   12   15  Car  Car  Car    120.001
  12   13   17  Car  Car  Car    119.998
  12   13   22  Car  Car  Car    119.120
  17   13   22  Car  Car  Car    120.882
  11   14   18  Car  Car  Car    120.001
  11   14   21  Car  Car  Car    119.113
  18   14   21  Car  Car  Car    120.886
  12   15   19  Car  Car  Car    120.001
  12   15   24  Car  Car  Car    119.118
  19   15   24  Car  Car  Car    120.882
  11   16   20  Car  Car  Car    119.998
  11   16   23  Car  Car  Car    119.116
  20   16   23  Car  Car  Car    120.886
   8   17   13  Nar  Car  Car    119.998
   8   17   25  Nar  Car  Car    119.116
  13   17   25  Car  Car  Car    120.886
   7   18   14  Nar  Car  Car    120.001
   7   18   26  Nar  Car  Car    119.113
  14   18   26  Car  Car  Car    120.886
   8   19   15  Nar  Car  Car    120.001
   8   19   27  Nar  Car  Car    119.113
  15   19   27  Car  Car  Car    120.886
   7   20   16  Nar  Car  Car    119.998
   7   20   28  Nar  Car  Car    119.116
  16   20   28  Car  Car  Car    120.886
  14   21   32  Car  Car  Car    119.554
  14   21   40  Car  Car   HC    120.230
  32   21   40  Car  Car   HC    120.216
  13   22   31  Car  Car  Car    119.563
  13   22   39  Car  Car   HC    120.216
  31   22   39  Car  Car   HC    120.221
  16   23   34  Car  Car  Car    119.554
  16   23   42  Car  Car   HC    120.221
  34   23   42  Car  Car   HC    120.225
  15   24   33  Car  Car  Car    119.563
  15   24   41  Car  Car   HC    120.226
  33   24   41  Car  Car   HC    120.211
  17   25   36  Car  Car  Car    119.554
  17   25   44  Car  Car   HC    120.221
  36   25   44  Car  Car   HC    120.225
  18   26   35  Car  Car  Car    119.554
  18   26   43  Car  Car   HC    120.230
  35   26   43  Car  Car   HC    120.216
  19   27   38  Car  Car  Car    119.554
  19   27   46  Car  Car   HC    120.230
  38   27   46  Car  Car   HC    120.216
  20   28   37  Car  Car  Car    119.554
  20   28   45  Car  Car   HC    120.221
  37   28   45  Car  Car   HC    120.225
   7   29   50  Nar   C3   HC     90.000
   7   29   51  Nar   C3   HC    179.974
   7   29   52  Nar   C3   HC     90.000
  50   29   51   HC   C3   HC     90.000
  50   29   52   HC   C3   HC    179.974
  51   29   52   HC   C3   HC     90.000
   8   30   47  Nar   C3   HC     90.000
   8   30   48  Nar   C3   HC    179.974
   8   30   49  Nar   C3   HC     90.000
  47   30   48   HC   C3   HC     90.000
  47   30   49   HC   C3   HC    179.974
  48   30   49   HC   C3   HC     90.000
  22   31   36  Car  Car  Car    119.555
  22   31   54  Car  Car   HC    120.220
  36   31   54  Car  Car   HC    120.225
  21   32   35  Car  Car  Car    119.560
  21   32   53  Car  Car   HC    120.215
  35   32   53  Car  Car   HC    120.225
  24   33   38  Car  Car  Car    119.555
  24   33   56  Car  Car   HC    120.220
  38   33   56  Car  Car   HC    120.225
  23   34   37  Car  Car  Car    119.560
  23   34   55  Car  Car   HC    120.215
  37   34   55  Car  Car   HC    120.225
  26   35   32  Car  Car  Car    119.560
  26   35   58  Car  Car   HC    120.215
  32   35   58  Car  Car   HC    120.225
  25   36   31  Car  Car  Car    119.560
  25   36   57  Car  Car   HC    120.215
  31   36   57  Car  Car   HC    120.225
  28   37   34  Car  Car  Car    119.560
  28   37   60  Car  Car   HC    120.215
  34   37   60  Car  Car   HC    120.225
  27   38   33  Car  Car  Car    119.560
  27   38   59  Car  Car   HC    120.215
  33   38   59  Car  Car   HC    120.225


TORSION ANGLES
  20    7   18   14      0.026
  20    7   18   26    179.974
  29    7   18   14    179.974
  29    7   18   26      0.026
  18    7   20   16      0.026
  18    7   20   28    179.974
  29    7   20   16    179.974
  29    7   20   28      0.026
  18    7   29   50      0.026
  18    7   29   51    180.000
  18    7   29   52    179.974
  20    7   29   50    179.974
  20    7   29   51    180.000
  20    7   29   52      0.026
  19    8   17   13      0.026
  19    8   17   25    179.974
  30    8   17   13    179.974
  30    8   17   25      0.026
  17    8   19   15      0.026
  17    8   19   27    179.974
  30    8   19   15    179.974
  30    8   19   27      0.026
  17    8   30   47      0.026
  17    8   30   48    180.000
  17    8   30   49    179.974
  19    8   30   47    179.974
  19    8   30   48    180.000
  19    8   30   49      0.026
  14   11   12   13    179.974
  14   11   12   15      0.026
  16   11   12   13      0.026
  16   11   12   15    179.974
  12   11   14   18    179.974
  12   11   14   21      0.026
  16   11   14   18      0.026
  16   11   14   21    179.974
  12   11   16   20    179.974
  12   11   16   23      0.026
  14   11   16   20      0.026
  14   11   16   23    179.974
  11   12   13   17    179.974
  11   12   13   22      0.026
  15   12   13   17      0.026
  15   12   13   22    179.974
  11   12   15   19    179.974
  11   12   15   24      0.026
  13   12   15   19      0.026
  13   12   15   24    179.974
  12   13   17    8      0.026
  12   13   17   25    179.974
  22   13   17    8    179.974
  22   13   17   25      0.026
  12   13   22   31    179.974
  12   13   22   39      0.026
  17   13   22   31      0.026
  17   13   22   39    179.974
  11   14   18    7      0.026
  11   14   18   26    179.974
  21   14   18    7    179.974
  21   14   18   26      0.026
  11   14   21   32    179.974
  11   14   21   40      0.026
  18   14   21   32      0.026
  18   14   21   40    179.974
  12   15   19    8      0.026
  12   15   19   27    179.974
  24   15   19    8    179.974
  24   15   19   27      0.026
  12   15   24   33    179.974
  12   15   24   41      0.026
  19   15   24   33      0.026
  19   15   24   41    179.974
  11   16   20    7      0.026
  11   16   20   28    179.974
  23   16   20    7    179.974
  23   16   20   28      0.026
  11   16   23   34    179.974
  11   16   23   42      0.026
  20   16   23   34      0.026
  20   16   23   42    179.974
   8   17   25   36    179.974
   8   17   25   44      0.026
  13   17   25   36      0.026
  13   17   25   44    179.974
   7   18   26   35    179.974
   7   18   26   43      0.026
  14   18   26   35      0.026
  14   18   26   43    179.974
   8   19   27   38    179.974
   8   19   27   46      0.026
  15   19   27   38      0.026
  15   19   27   46    179.974
   7   20   28   37    179.974
   7   20   28   45      0.026
  16   20   28   37      0.026
  16   20   28   45    179.974
  14   21   32   35      0.026
  14   21   32   53    179.974
  40   21   32   35    179.974
  40   21   32   53      0.026
  13   22   31   36      0.026
  13   22   31   54    179.974
  39   22   31   36    179.974
  39   22   31   54      0.026
  16   23   34   37      0.026
  16   23   34   55    179.974
  42   23   34   37    179.974
  42   23   34   55      0.026
  15   24   33   38      0.026
  15   24   33   56    179.974
  41   24   33   38    179.974
  41   24   33   56      0.026
  17   25   36   31      0.026
  17   25   36   57    179.974
  44   25   36   31    179.974
  44   25   36   57      0.026
  18   26   35   32      0.026
  18   26   35   58    179.974
  43   26   35   32    179.974
  43   26   35   58      0.026
  19   27   38   33      0.026
  19   27   38   59    179.974
  46   27   38   33    179.974
  46   27   38   59      0.026
  20   28   37   34      0.026
  20   28   37   60    179.974
  45   28   37   34    179.974
  45   28   37   60      0.026
  22   31   36   25      0.026
  22   31   36   57    179.974
  54   31   36   25    179.974
  54   31   36   57      0.026
  21   32   35   26      0.026
  21   32   35   58    179.974
  53   32   35   26    179.974
  53   32   35   58      0.026
  24   33   38   27      0.026
  24   33   38   59    179.974
  56   33   38   27    179.974
  56   33   38   59      0.026
  23   34   37   28      0.026
  23   34   37   60    179.974
  55   34   37   28    179.974
  55   34   37   60      0.026