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disodium (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
disodium (2S)-2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate ID: AN-9014
CAS:163254-40-8
Supplier:AN PharmaTech Co Ltd

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SMILES:[Na+].[Na+].O=c1nc([nH]c2NC[C@@H](N(c12)C=O)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N	15117193
FORMULA: C20H21N7Na2O7
MASS: 517.4030
EXACT MASS: 517.1297846
INTERATOMIC DISTANCES

             Na   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Na   1    0.0000 
  Na   2    4.5826     0.0000 
   O   3   12.1407    12.1268     0.0000 
   O   4    9.5394     9.5394     2.6555     0.0000 
   O   5    4.5826     4.5826     7.9469     5.2915     0.0000 
   O   6    1.0000     4.0000    11.2843     8.6603     3.6055     0.0000 
   O   7    2.0000     5.5678    10.4600     7.9373     3.6056     1.7320 
   O   8    3.6055     1.0000    11.7952     9.1652     4.0000     3.0000 
   O   9    4.3589     2.0000    10.1524     7.5498     2.6457     3.4641 
   N  10   10.4403    11.0000     2.0316     1.7320     6.5575     9.6437 
   N  11   10.8166    12.1244     3.5022     3.6055     7.5499    10.1489 
   N  12    7.9372     9.1651     4.6095     2.6458     4.5826     7.2111 
   N  13   12.5255    13.5703     3.0693     4.4034     9.0416    11.8269 
   N  14   13.1418    13.5795     1.7702     4.0487     9.2226    12.3519 
   N  15    3.4641     5.1962     8.6767     6.0828     1.7320     2.6458 
   N  16   14.2470    15.0692     3.5398     5.6343    10.6056    13.5236 
   C  17    9.6437    10.5357     3.0315     2.0000     6.0000     8.8882 
   C  18    9.8489    11.1356     3.6413     3.0000     6.5575     9.1652 
   C  19    8.7178     9.5395     3.6309     1.7320     5.0001     7.9373 
   C  20   11.3578    12.0000     1.7702     2.6457     7.5498    10.5830 
   C  21   11.5325    12.5300     2.6838     3.4641     8.0000    10.8166 
   C  22   12.1906    12.5399     1.0000     3.0072     8.2015    11.3810 
   C  23   10.3923    10.5357     1.7487     1.0000     6.2450     9.5394 
   C  24    7.0000     8.1854     5.3142     3.0000     3.6056     6.2450 
   C  25   13.2994    14.0693     2.7152     4.6476     9.6098    12.5609 
   C  26    6.2450     7.9373     6.2692     4.0000     3.4641     5.5678 
   C  27    6.9282     7.5499     5.2126     2.6458     3.0000     6.0828 
   C  28    2.6458     4.3589     9.5539     6.9282     2.0000     1.7321 
   C  29    5.1962     6.2450     6.9446     4.3589     1.7321     4.3590 
   C  30    3.0000     3.4641     9.6545     7.0000     1.7320     2.0000 
   C  31    5.2915     7.0000     7.0211     4.5826     2.6458     4.5826 
   C  32    6.0828     6.5575     6.0963     3.4641     2.0000     5.1962 
   C  33    4.3589     5.2915     7.8245     5.1962     1.0000     3.4641 
   C  34    2.6457     2.6457    10.5926     7.9373     2.6458     1.7320 
   C  35    1.7320     4.5826    10.4088     7.8103     3.0000     1.0000 
   C  36    3.4641     1.7320    10.8229     8.1854     3.0000     2.6457 
   H  37    9.5669    10.1954     2.7698     1.3800     5.7153     8.7696 
   H  38    9.8111    11.3520     4.2079     3.5889     6.7706     9.1764 
   H  39    9.2311    10.5972     4.0361     2.9561     6.0148     8.5535 
   H  40    8.2784     8.9413     3.9192     1.6278     4.4225     7.4664 
   H  41    9.0740     9.6111     3.1323     1.1266     5.1440     8.2567 
   H  42   11.0047    12.5174     4.0513     4.2100     7.9350    10.3791 
   H  43    8.0774     9.5825     4.8512     3.1408     5.0104     7.4070 
   H  44   12.6830    13.9182     3.6892     4.9111     9.3618    12.0199 
   H  45   10.9336    10.9006     1.2424     1.4157     6.7055    10.0650 
   H  46    6.4222     8.4158     6.4491     4.3433     4.0131     5.8194 
   H  47    7.4715     7.8169     4.6837     2.0699     3.3533     6.6018 
   H  48    2.6009     4.9340     9.5439     6.9559     2.3715     1.8397 
   H  49    3.4977     3.1022     9.5527     6.9001     1.6278     2.5068 
   H  50    3.4977     3.8918     9.0346     6.3803     1.1266     2.5069 
   H  51    4.8399     6.9386     7.6014     5.1928     2.8292     4.2029 
   H  52    6.1648     6.1988     6.1746     3.5191     1.7733     5.2331 
   H  53    3.5191     5.7415     8.7013     6.1648     2.2901     2.8292 
   H  54    2.0783     3.1512    10.7103     8.0587     2.8113     1.1266 
   H  55    2.3875     2.4059    11.2125     8.5572     3.2656     1.6279 
   H  56   14.7135    15.3911     3.5984     5.8899    10.9728    13.9699 
   H  57   14.3891    15.3861     4.0864     6.0397    10.8825    13.6960 

              O   7      O   8      O   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.5826     0.0000 
   O   9    4.5826     1.7321     0.0000 
   N  10    8.6603    10.5357     9.0000     0.0000 
   N  11    8.8882    11.5326    10.1489     2.0000     0.0000 
   N  12    6.0828     8.5440     7.2111     2.6458     3.0000     0.0000 
   N  13   10.6171    13.0416    11.5752     2.6903     1.7603     4.6204 
   N  14   11.3364    13.1698    11.5848     2.7087     3.0693     5.2641 
   N  15    2.0000     4.3589     3.6055     7.0000     7.5498     4.5826 
   N  16   12.3573    14.5957    13.0692     4.0692     3.5302     6.3149 
   C  17    7.8103    10.0000     8.5440     1.0000     1.7320     1.7321 
   C  18    7.9373    10.5357     9.1651     1.7320     1.0000     2.0000 
   C  19    6.9283     9.0001     7.5499     1.7320     2.6457     1.0001 
   C  20    9.5394    11.5326    10.0000     1.0000     1.7320     3.4641 
   C  21    9.6437    12.0000    10.5356     1.7320     1.0000     3.6055 
   C  22   10.4204    12.1375    10.5462     1.7603     2.6903     4.3908 
   C  23    8.7178    10.1489     8.5440     1.0000     3.0000     3.0000 
   C  24    5.1962     7.5499     6.2450     3.4641     4.0000     1.0000 
   C  25   11.4279    13.5979    12.0692     3.0693     2.7087     5.3622 
   C  26    4.3590     7.2111     6.0828     4.3589     4.5826     1.7320 
   C  27    5.2915     7.0000     5.5677     3.6055     4.5826     1.7320 
   C  28    1.7321     3.4641     3.0000     7.9372     8.5440     5.5677 
   C  29    3.6056     5.5678     4.3589     5.2915     6.0000     2.9999 
   C  30    2.6458     2.6458     2.0000     8.1853     9.0000     6.0000 
   C  31    3.4642     6.2450     5.1962     5.1961     5.5677     2.6457 
   C  32    4.5826     6.0000     4.5826     4.5826     5.5677     2.6457 
   C  33    3.0000     4.5826     3.4641     6.2450     7.0000     4.0000 
   C  34    3.0000     1.7320     1.7321     9.1652    10.0000     7.0000 
   C  35    1.0000     3.6055     3.6056     8.7178     9.1652     6.2450 
   C  36    4.0000     1.0000     1.0001     9.5394    10.5357     7.5499 
   H  37    7.7952     9.7049     8.1966     0.8743     2.2901     1.8397 
   H  38    7.8630    10.7099     9.4041     2.3451     1.0813     2.1943 
   H  39    7.3174     9.9758     8.6389     2.0295     1.5968     1.4332 
   H  40    6.5470     8.4200     6.9482     2.1829     3.2657     1.0813 
   H  41    7.3422     9.1281     7.6119     1.4156     2.8114     1.5968 
   H  42    9.0479    11.8931    10.5567     2.6200     0.6200     3.3533 
   H  43    6.1648     8.9210     7.6540     2.8292     2.7431     0.6200 
   H  44   10.7461    13.3569    11.9304     3.1811     1.8710     4.8552 
   H  45    9.2900    10.5567     8.9209     1.4158     3.3533     3.6200 
   H  46    4.4727     7.6541     6.6018     4.4726     4.4186     1.8396 
   H  47    5.8809     7.3297     5.8193     3.2070     4.4187     1.8397 
   H  48    1.2347     4.0131     3.6200     7.8437     8.3093     5.3762 
   H  49    3.2657     2.4059     1.4332     8.1849     9.1281     6.1381 
   H  50    2.8114     3.1513     2.1944     7.5715     8.4200     5.4215 
   H  51    2.9436     6.1257     5.2330     5.7415     5.9770     3.1408 
   H  52    4.8213     5.7153     4.2029     4.8212     5.9770     3.1407 
   H  53    1.7733     4.8708     4.2100     6.9386     7.3256     4.4186 
   H  54    2.4267     2.1829     2.3451     9.1957     9.9112     6.9193 
   H  55    3.1671     1.4155     2.0295     9.7778    10.5847     7.5855 
   H  56   12.8438    14.9484    13.3925     4.4155     4.0782     6.7764 
   H  57   12.4715    14.8810    13.3874     4.4086     3.5860     6.4902 

              N  13      N  14      N  15      N  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    1.8001     0.0000 
   N  15    9.2029     9.7076     0.0000 
   N  16    1.7701     1.7701    10.8867     0.0000 
   C  17    3.0416     3.5321     6.2450     4.6528     0.0000 
   C  18    2.6799     3.6766     6.5575     4.4272     1.0000     0.0000 
   C  19    4.0415     4.4240     5.2915     5.6380     1.0000     1.7320 
   C  20    1.7761     1.8001     7.9372     3.0693     1.7320     2.0000 
   C  21    1.0417     2.0693     8.1853     2.7152     2.0000     1.7320 
   C  22    2.0694     1.0416     8.7417     2.7151     2.6799     3.0416 
   C  23    3.5081     3.0489     6.9282     4.6483     1.7320     2.6457 
   C  24    5.6064     6.1488     3.6055     7.2812     2.6458     3.0000 
   C  25    1.0416     1.0416     9.9198     1.0000     3.6766     3.5321 
   C  26    6.2805     6.9961     3.0000     8.0066     3.4641     3.6055 
   C  27    6.0416     6.3060     3.4641     7.6200     3.0000     3.6056 
   C  28   10.1871    10.6458     1.0000    11.8600     7.2111     7.5498 
   C  29    7.5893     8.0000     1.7321     9.2354     4.5826     5.0000 
   C  30   10.5757    10.8762     1.7320    12.1946     7.5498     8.0000 
   C  31    7.2476     7.8767     2.0000     8.9579     4.3589     4.5826 
   C  32    7.0415     7.2707     2.6458     8.6141     4.0000     4.5826 
   C  33    8.5838     8.9498     1.0000    10.2192     5.5678     6.0000 
   C  34   11.5728    11.8486     2.6458    13.1851     8.5441     9.0001 
   C  35   10.8532    11.4225     1.7321    12.5599     7.9373     8.1854 
   C  36   12.0416    12.1798     3.4641    13.5976     9.0001     9.5395 
   H  37    3.3969     3.5825     6.1257     4.8911     0.6200     1.6200 
   H  38    2.8385     4.0730     6.6126     4.6086     1.5967     0.6200 
   H  39    3.2997     4.2420     5.9534     5.0464     1.0812     0.6200 
   H  40    4.6298     4.8906     4.8262     6.1878     1.5968     2.3452 
   H  41    3.9835     4.1118     5.6193     5.4681     1.0813     2.0296 
   H  42    1.8548     3.4191     7.8169     3.5800     2.2901     1.4158 
   H  43    4.4531     5.3030     4.8212     6.1945     1.8397     1.7733 
   H  44    0.6199     2.3593     9.4189     1.8858     3.3912     2.8620 
   H  45    3.5613     2.7811     7.4715     4.4806     2.2900     3.1407 
   H  46    6.1584     7.0254     3.3533     7.9120     3.5191     3.4849 
   H  47    5.7582     5.8724     4.0130     7.2673     2.7431     3.4849 
   H  48    9.9889    10.5481     0.8743    11.6907     7.0643     7.3256 
   H  49   10.6519    10.8495     2.1829    12.2295     7.6120     8.1307 
   H  50    9.9793    10.2596     1.4155    11.5883     6.9482     7.4204 
   H  51    7.6890     8.4008     1.7732     9.4205     4.8708     5.0105 
   H  52    7.3723     7.4633     2.8292     8.8857     4.3433     5.0104 
   H  53    9.0175     9.6326     0.6200    10.7311     6.1257     6.3470 
   H  54   11.5268    11.8963     2.4059    13.1737     8.5213     8.9133 
   H  55   12.1706    12.4641     3.1512    13.7912     9.1464     9.5850 
   H  56    2.3302     1.8699    11.3270     0.6200     5.0820     4.9390 
   H  57    1.8698     2.3301    11.0727     0.6200     4.8889     4.5402 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6457     0.0000 
   C  21    2.9999     1.0000     0.0000 
   C  22    3.4922     1.0417     1.7761     0.0000 
   C  23    2.0000     1.7320     2.6457     2.0073     0.0000 
   C  24    1.7321     4.3589     4.5826     5.2242     3.6055     0.0000 
   C  25    4.6535     2.0693     1.8001     1.8001     3.6691     6.3159 
   C  26    2.6458     5.1961     5.2915     6.1135     4.5826     1.0000 
   C  27    2.0000     4.5826     5.0000     5.3125     3.4641     1.0000 
   C  28    6.2450     8.8881     9.1651     9.6659     7.8102     4.5826 
   C  29    3.6055     6.2449     6.5574     7.0228     5.1961     2.0000 
   C  30    6.5575     9.1651     9.5393     9.8671     7.9372     5.0000 
   C  31    3.4641     6.0827     6.2449     6.9562     5.2915     1.7320 
   C  32    3.0000     5.5677     6.0000     6.2639     4.3589     1.7320 
   C  33    4.5826     7.2111     7.5498     7.9583     6.0828     3.0000 
   C  34    7.5499    10.1489    10.5357    10.8340     8.8882     6.0000 
   C  35    7.0001     9.6437     9.8489    10.4649     8.6603     5.2915 
   C  36    8.0001    10.5357    11.0000    11.1493     9.1652     6.5575 
   H  37    0.8743     1.8396     2.3715     2.6274     1.2346     2.6009 
   H  38    2.1828     2.5068     2.0295     3.5409     3.2657     3.1671 
   H  39    1.4155     2.5068     2.3451     3.5372     2.8113     2.4267 
   H  40    0.6201     3.1512     3.5889     3.9154     2.1943     1.4156 
   H  41    0.6200     2.4059     2.9561     3.1247     1.4331     2.1829 
   H  42    3.1407     2.2901     1.4158     3.1851     3.6200     4.3433 
   H  43    1.4158     3.5191     3.4849     4.5085     3.3533     1.4158 
   H  44    4.3807     2.3300     1.4559     2.6893     4.0532     5.8535 
   H  45    2.6199     1.8397     2.8292     1.7670     0.6200     4.2100 
   H  46    2.8292     5.2330     5.2100     6.1986     4.8212     1.4158 
   H  47    1.7733     4.2029     4.7206     4.8576     2.9436     1.4158 
   H  48    6.1257     8.7695     8.9813     9.5915     7.7951     4.4186 
   H  49    6.6127     9.1764     9.6111     9.8268     7.8630     5.1440 
   H  50    5.9534     8.5534     8.9413     9.2491     7.3173     4.4224 
   H  51    4.0131     6.6018     6.7055     7.5010     5.8809     2.2901 
   H  52    3.3533     5.8193     6.3328     6.4372     4.4726     2.2901 
   H  53    5.2101     7.8437     8.0177     8.6951     6.9559     3.4849 
   H  54    7.5384    10.1659    10.4967    10.8960     8.9848     5.9239 
   H  55    8.1542    10.7597    11.1349    11.4508     9.5074     6.5860 
   H  56    6.0489     3.4255     3.2096     2.8972     4.8917     7.7254 
   H  57    5.8869     3.4179     2.8972     3.2095     5.0719     7.4751 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    7.0702     0.0000 
   C  27    6.6282     1.7320     0.0000 
   C  28   10.8877     4.0000     4.3589     0.0000 
   C  29    8.2563     1.7320     1.7320     2.6458     0.0000 
   C  30   11.2064     4.5826     4.5826     1.0000     3.0000     0.0000 
   C  31    8.0078     1.0000     2.0000     3.0000     1.0000     3.6056 
   C  32    7.6204     2.0000     1.0000     3.4641     1.0000     3.6055 
   C  33    9.2362     2.6458     2.6458     1.7320     1.0001     2.0000 
   C  34   12.1952     5.5678     5.5678     1.7321     4.0001     1.0001 
   C  35   11.6034     4.5826     5.1962     1.0001     3.4642     1.7321 
   C  36   12.6002     6.2450     6.0000     2.6458     4.5827     1.7321 
   H  37    3.8945     3.5191     2.7431     7.0643     4.4186     7.3256 
   H  38    3.7860     3.6166     3.8981     7.6119     5.1440     8.1306 
   H  39    4.1446     2.9898     3.1102     6.9482     4.4224     7.4204 
   H  40    5.1952     2.4059     1.4331     5.7556     3.1101     6.0147 
   H  41    4.4698     3.1512     2.1943     6.5415     3.8981     6.7706 
   H  42    2.8837     4.8212     5.0104     8.8161     6.3328     9.3254 
   H  43    5.2793     1.8396     2.2901     5.8193     3.3532     6.3328 
   H  44    1.4558     6.4532     6.3696    10.4118     7.8513    10.8497 
   H  45    3.5421     5.1927     4.0130     8.3333     5.7414     8.4157 
   H  46    7.0076     0.6200     2.2901     4.3433     2.2901     5.0104 
   H  47    6.2688     2.2900     0.6200     4.8707     2.2900     5.0104 
   H  48   10.7322     3.7289     4.3318     0.6200     2.6009     1.6200 
   H  49   11.2346     4.8385     4.6148     1.5967     3.1671     0.6200 
   H  50   10.5984     4.0630     3.9715     1.0812     2.4267     0.6200 
   H  51    8.4859     1.4158     2.6200     2.7430     1.4158     3.4849 
   H  52    7.8868     2.6200     1.4158     3.5191     1.4158     3.4849 
   H  53    9.7807     2.7431     3.5191     1.4158     1.8397     2.2901 
   H  54   12.1919     5.3984     5.5909     1.4156     3.9400     1.0813 
   H  55   12.8027     6.1177     6.1774     2.1829     4.5875     1.5968 
   H  56    1.4158     8.4860     8.0072    12.2908     9.6544    12.5895 
   H  57    1.4157     8.1451     7.8845    12.0565     9.4543    12.4357 

              C  31      C  32      C  33      C  34      C  35      C  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32    1.7320     0.0000 
   C  33    1.7321     1.7321     0.0000 
   C  34    4.5827     4.5826     3.0000     0.0000 
   C  35    3.6056     4.3590     2.6458     2.0000     0.0000 
   C  36    5.2916     5.0001     3.6056     1.0000     3.0000     0.0000 
   H  37    4.3318     3.7289     5.3763     8.3094     7.8438     8.7066 
   H  38    4.6147     4.8384     6.1381     9.1281     8.1849     9.7205 
   H  39    3.9715     4.0630     5.4215     8.4201     7.5716     8.9823 
   H  40    3.1021     2.4266     4.0630     7.0009     6.5508     7.4204 
   H  41    3.8917     3.1671     4.8385     7.7497     7.3456     8.1307 
   H  42    5.8193     5.9770     7.3297    10.3240     9.3864    10.9007 
   H  43    2.8291     3.1407     4.3433     7.3297     6.4222     7.9350 
   H  44    7.4387     7.3663     8.8507    11.8494    11.0358    12.3578 
   H  45    5.8808     4.8707     6.6018     9.3512     9.2024     9.5825 
   H  46    1.4158     2.6200     3.1408     5.9770     4.8213     6.7056 
   H  47    2.6199     1.4157     3.1408     5.9770     5.7415     6.3328 
   H  48    2.7431     3.5191     1.8396     2.2901     0.8744     3.2380 
   H  49    3.8982     3.6167     2.1943     1.0813     2.3451     1.4156 
   H  50    3.1102     2.9898     1.4331     1.5969     2.0296     2.1830 
   H  51    0.6201     2.2901     1.8397     4.4187     3.2070     5.2100 
   H  52    2.2901     0.6200     1.8397     4.4187     4.4727     4.7207 
   H  53    1.7733     2.8292     1.4158     3.1408     1.8397     4.0131 
   H  54    4.3998     4.6339     2.9561     0.6200     1.4332     1.5967 
   H  55    5.1245     5.1957     3.5888     0.6199     2.1943     1.0812 
   H  56    9.4220     8.9932    10.6288    13.5742    13.0152    13.9532 
   H  57    9.1157     8.8836    10.4470    13.4314    12.7211    13.8813 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2128     0.0000 
   H  39    1.6309     0.7971     0.0000 
   H  40    1.3135     2.7657     1.9785     0.0000 
   H  41    0.5870     2.5703     1.8728     0.7971     0.0000 
   H  42    2.8736     1.2046     1.9203     3.7575     3.3701     0.0000 
   H  43    2.1302     1.7992     1.1541     1.6621     2.0355     3.0000 
   H  44    3.8153     2.8881     3.4673     4.9875     4.3954     1.7531 
   H  45    1.8396     3.7574     3.3700     2.7951     2.0483     3.9665 
   H  46    3.6793     3.3915     2.8665     2.7170     3.3946     4.5826 
   H  47    2.3801     3.8638     3.0670     1.1540     1.7992     4.9003 
   H  48    6.9698     7.3405     6.7138     5.6781     6.4734     8.5440 
   H  49    7.3406     8.3056     7.5699     6.0431     6.7710     9.4873 
   H  50    6.7138     7.5698     6.8478     5.4045     6.1563     8.7594 
   H  51    4.8861     4.9811     4.3919     3.6870     4.4691     6.1810 
   H  52    4.0000     5.3139     4.5253     2.7466     3.4184     6.4201 
   H  53    6.0678     6.3473     5.7325     4.7985     5.5955     7.5498 
   H  54    8.3294     9.0000     8.3193     7.0159     7.7850    10.2026 
   H  55    8.9200     9.6984     9.0000     7.6101     8.3625    10.8974 
   H  56    5.2649     5.1594     5.5544     6.5748     5.8293     4.1675 
   H  57    5.1908     4.6399     5.1585     6.4610     5.7758     3.5278 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    4.6136     0.0000 
   H  45    3.9665     4.1469     0.0000 
   H  46    1.7320     6.2735     5.4399     0.0000 
   H  47    2.4522     6.1336     3.4641     2.8059     0.0000 
   H  48    5.5677    10.1803     8.3422     4.0000     4.8860     0.0000 
   H  49    6.5194    10.9571     8.3103     5.3139     4.9811     2.2128 
   H  50    5.7761    10.2631     7.7960     4.5253     4.3918     1.6309 
   H  51    3.2380     7.8445     6.4759     1.6200     3.2400     2.3800 
   H  52    3.6739     7.7329     4.9339     3.2400     1.6199     3.6793 
   H  53    4.5826     9.1961     7.5228     3.0000     4.1077     1.0000 
   H  54    7.2027    11.7736     9.4741     5.7572     6.0474     1.8777 
   H  55    7.8993    12.4388     9.9711     6.5026     6.5934     2.6726 
   H  56    6.6930     2.4984     4.6507     8.4195     7.6220    12.1433 
   H  57    6.3126     1.7749     4.9578     8.0042     7.5697    11.8577 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    0.7971     0.0000 
   H  51    3.8638     3.0670     0.0000 
   H  52    3.3916     2.8665     2.8059     0.0000 
   H  53    2.7806     2.0284     1.3800     3.1269     0.0000 
   H  54    1.4515     1.6889     4.1585     4.5519     2.8161     0.0000 
   H  55    1.6888     2.2064     4.9189     5.0385     3.5956     0.7971 
   H  56   12.6001    11.9785     9.9018     9.2331    11.1945    13.5848 
   H  57   12.4990    11.8363     9.5504     9.1892    10.8844    13.3932 

              H  55      H  56      H  57
              ---------------------------------
   H  55    0.0000 
   H  56   14.1846     0.0000 
   H  57   14.0316     1.0739     0.0000 



ATOMIC CHARGES
  Na   1    0.0000000000
  Na   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6   -0.5000000000
   O   7   -0.5000000000
   O   8   -0.5000000000
   O   9   -0.5000000000
   N  10    0.0000000000
   N  11    0.0000000000
   N  12    0.0000000000
   N  13    0.0000000000
   N  14    0.0000000000
   N  15    0.0000000000
   N  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   C  31    0.0000000000
   C  32    0.0000000000
   C  33    0.0000000000
   C  34    0.0000000000
   C  35    0.0000000000
   C  36    0.0000000000
   H  37    0.0000000000
   H  38    0.0000000000
   H  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000
   H  46    0.0000000000
   H  47    0.0000000000
   H  48    0.0000000000
   H  49    0.0000000000
   H  50    0.0000000000
   H  51    0.0000000000
   H  52    0.0000000000
   H  53    0.0000000000
   H  54    0.0000000000
   H  55    0.0000000000
   H  56    0.0000000000
   H  57    0.0000000000


BOND ANGLES
  17   10   20   C3  Nam  Car    119.999
  17   10   23   C3  Nam   C2    120.001
  20   10   23  Car  Nam   C2    120.001
  18   11   21   C3  Npl  Car    119.999
  18   11   42   C3  Npl   HC    120.001
  21   11   42  Car  Npl   HC    120.001
  19   12   24   C3  Npl  Car    120.001
  19   12   43   C3  Npl   HC    119.998
  24   12   43  Car  Npl   HC    120.001
  21   13   25  Car  Nar  Car    119.554
  21   13   44  Car  Nar   HC    120.218
  25   13   44  Car  Nar   HC    120.228
  22   14   25  Car  Nar  Car    119.563
  28   15   33   C3  Nam   C2    119.999
  28   15   53   C3  Nam   HC    120.001
  33   15   53   C2  Nam   HC    120.001
  25   16   56  Car  Npl   HC    120.008
  25   16   57  Car  Npl   HC    119.997
  56   16   57   HC  Npl   HC    119.995
  10   17   18  Nam   C3   C3    120.001
  10   17   19  Nam   C3   C3    119.999
  10   17   37  Nam   C3   HC     59.999
  18   17   19   C3   C3   C3    120.001
  18   17   37   C3   C3   HC    179.974
  19   17   37   C3   C3   HC     59.999
  11   18   17  Npl   C3   C3    120.001
  11   18   38  Npl   C3   HC     80.004
  11   18   39  Npl   C3   HC    160.002
  17   18   38   C3   C3   HC    159.996
  17   18   39   C3   C3   HC     79.997
  38   18   39   HC   C3   HC     79.999
  12   19   17  Npl   C3   C3    120.001
  12   19   40  Npl   C3   HC     79.996
  12   19   41  Npl   C3   HC    159.993
  17   19   40   C3   C3   HC    160.003
  17   19   41   C3   C3   HC     80.006
  40   19   41   HC   C3   HC     79.997
  10   20   21  Nam  Car  Car    120.001
  10   20   22  Nam  Car  Car    119.116
  21   20   22  Car  Car  Car    120.884
  11   21   13  Npl  Car  Nar    119.116
  11   21   20  Npl  Car  Car    120.001
  13   21   20  Nar  Car  Car    120.884
   3   22   14   O2  Car  Nar    120.227
   3   22   20   O2  Car  Car    120.219
  14   22   20  Nar  Car  Car    119.554
   4   23   10   O2   C2  Nam    120.001
   4   23   45   O2   C2   HC    119.998
  10   23   45  Nam   C2   HC    120.002
  12   24   26  Npl  Car  Car    119.999
  12   24   27  Npl  Car  Car    120.001
  26   24   27  Car  Car  Car    120.001
  13   25   14  Nar  Car  Nar    119.563
  13   25   16  Nar  Car  Npl    120.218
  14   25   16  Nar  Car  Npl    120.219
  24   26   31  Car  Car  Car    119.999
  24   26   46  Car  Car   HC    120.001
  31   26   46  Car  Car   HC    120.001
  24   27   32  Car  Car  Car    120.001
  24   27   47  Car  Car   HC    120.002
  32   27   47  Car  Car   HC    119.998
  15   28   30  Nam   C3   C3    120.001
  15   28   35  Nam   C3  Cac    120.001
  15   28   48  Nam   C3   HC     59.999
  30   28   35   C3   C3  Cac    119.998
  30   28   48   C3   C3   HC    179.974
  35   28   48  Cac   C3   HC     60.002
  31   29   32  Car  Car  Car    120.001
  31   29   33  Car  Car   C2    119.998
  32   29   33  Car  Car   C2    120.001
  28   30   34   C3   C3   C3    119.998
  28   30   49   C3   C3   HC    160.004
  28   30   50   C3   C3   HC     79.997
  34   30   49   C3   C3   HC     79.998
  34   30   50   C3   C3   HC    160.005
  49   30   50   HC   C3   HC     80.007
  26   31   29  Car  Car  Car    120.001
  26   31   51  Car  Car   HC    120.002
  29   31   51  Car  Car   HC    119.997
  27   32   29  Car  Car  Car    119.999
  27   32   52  Car  Car   HC    120.001
  29   32   52  Car  Car   HC    120.001
   5   33   15   O2   C2  Nam    120.001
   5   33   29   O2   C2  Car    119.998
  15   33   29  Nam   C2  Car    120.001
  30   34   36   C3   C3  Cac    119.998
  30   34   54   C3   C3   HC     79.998
  30   34   55   C3   C3   HC    160.007
  36   34   54  Cac   C3   HC    160.004
  36   34   55  Cac   C3   HC     79.995
  54   34   55   HC   C3   HC     80.009
   6   35    7 O.co2  Cac O.co2    120.001
   6   35   28 O.co2  Cac   C3    120.001
   7   35   28 O.co2  Cac   C3    119.998
   8   36    9 O.co2  Cac O.co2    120.001
   8   36   34 O.co2  Cac   C3    120.001
   9   36   34 O.co2  Cac   C3    119.998


TORSION ANGLES
  20   10   17   18      0.026
  20   10   17   19    179.974
  20   10   17   37    179.974
  23   10   17   18    179.974
  23   10   17   19      0.026
  23   10   17   37      0.026
  17   10   20   21      0.026
  17   10   20   22    179.974
  23   10   20   21    179.974
  23   10   20   22      0.026
  17   10   23    4      0.026
  17   10   23   45    179.974
  20   10   23    4    179.974
  20   10   23   45      0.026
  21   11   18   17      0.026
  21   11   18   38    179.974
  21   11   18   39    179.974
  42   11   18   17    179.974
  42   11   18   38      0.026
  42   11   18   39      0.026
  18   11   21   13    179.974
  18   11   21   20      0.026
  42   11   21   13      0.026
  42   11   21   20    179.974
  24   12   19   17    179.974
  24   12   19   40      0.026
  24   12   19   41      0.026
  43   12   19   17      0.026
  43   12   19   40    179.974
  43   12   19   41    179.974
  19   12   24   26    179.974
  19   12   24   27      0.026
  43   12   24   26      0.026
  43   12   24   27    179.974
  25   13   21   11    179.974
  25   13   21   20      0.026
  44   13   21   11      0.026
  44   13   21   20    179.974
  21   13   25   14      0.026
  21   13   25   16    179.974
  44   13   25   14    179.974
  44   13   25   16      0.026
  25   14   22    3    179.974
  25   14   22   20      0.026
  22   14   25   13      0.026
  22   14   25   16    179.974
  30   28   15   33      0.026
  30   28   15   53    179.974
  35   28   15   33    179.974
  35   28   15   53      0.026
  48   28   15   33    179.974
  48   28   15   53      0.026
  28   15   33    5      0.026
  28   15   33   29    179.974
  53   15   33    5    179.974
  53   15   33   29      0.026
  56   16   25   13    179.974
  56   16   25   14      0.026
  57   16   25   13      0.026
  57   16   25   14    179.974
  10   17   18   11      0.026
  10   17   18   38    179.974
  10   17   18   39    179.974
  19   17   18   11    179.974
  19   17   18   38      0.026
  19   17   18   39      0.026
  37   17   18   11    180.000
  37   17   18   38    180.000
  37   17   18   39    180.000
  10   17   19   12    179.974
  10   17   19   40      0.026
  10   17   19   41      0.026
  18   17   19   12      0.026
  18   17   19   40    179.974
  18   17   19   41    179.974
  37   17   19   12    179.974
  37   17   19   40      0.026
  37   17   19   41      0.026
  10   20   21   11      0.026
  10   20   21   13    179.974
  22   20   21   11    179.974
  22   20   21   13      0.026
  10   20   22    3      0.026
  10   20   22   14    179.974
  21   20   22    3    179.974
  21   20   22   14      0.026
  12   24   26   31    179.974
  12   24   26   46      0.026
  27   24   26   31      0.026
  27   24   26   46    179.974
  12   24   27   32    179.974
  12   24   27   47      0.026
  26   24   27   32      0.026
  26   24   27   47    179.974
  24   26   31   29      0.026
  24   26   31   51    179.974
  46   26   31   29    179.974
  46   26   31   51      0.026
  24   27   32   29      0.026
  24   27   32   52    179.974
  47   27   32   29    179.974
  47   27   32   52      0.026
  15   28   30   34    179.974
  15   28   30   49      0.026
  15   28   30   50      0.026
  35   28   30   34      0.026
  35   28   30   49    179.974
  35   28   30   50    179.974
  48   28   30   34    180.000
  48   28   30   49    180.000
  48   28   30   50    180.000
  15   28   35    6    179.974
  15   28   35    7      0.026
  30   28   35    6      0.026
  30   28   35    7    179.974
  48   28   35    6    179.974
  48   28   35    7      0.026
  32   29   31   26      0.026
  32   29   31   51    179.974
  33   29   31   26    179.974
  33   29   31   51      0.026
  31   29   32   27      0.026
  31   29   32   52    179.974
  33   29   32   27    179.974
  33   29   32   52      0.026
  31   29   33    5    179.974
  31   29   33   15      0.026
  32   29   33    5      0.026
  32   29   33   15    179.974
  28   30   34   36    179.974
  28   30   34   54      0.026
  28   30   34   55      0.026
  49   30   34   36      0.026
  49   30   34   54    179.974
  49   30   34   55    179.974
  50   30   34   36      0.026
  50   30   34   54    179.974
  50   30   34   55    179.974
  30   34   36    8    179.974
  30   34   36    9      0.026
  54   34   36    8      0.026
  54   34   36    9    179.974
  55   34   36    8      0.026
  55   34   36    9    179.974


CHIRAL ATOMS
  55   34   36    9    179.974
  55   34   36    9    179.974