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N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine; succinic acid
N,N-dimethyl-2-[1-phenyl-1-(2-pyridyl)ethoxy]ethanamine; succinic acid ID: AN-11902
CAS:562-10-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(c1ccccc1)(c1ncccc1)C)CCN(C)C.OC(=O)CCC(=O)O	11224
FORMULA: C21H28N2O5
MASS: 388.4574
EXACT MASS: 388.1998220
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.1363     0.0000 
   O   3    7.3121     4.3590     0.0000 
   O   4    8.3169     1.7321     3.6055     0.0000 
   O   5    5.6765     3.6055     1.7321     3.6055     0.0000 
   N   6    2.6457     8.3784     9.5808     9.8541     7.8668     0.0000 
   N   7    1.5060     8.5889     8.7549     9.8123     7.1510     2.1466 
   C   8    1.0000     7.5669     7.1510     8.5889     5.6236     3.4641 
   C   9    1.4142     6.7095     6.1560     7.6504     4.6244     4.0576 
   C  10    1.4142     8.4556     8.1472     9.5399     6.6231     3.0880 
   C  11    2.0000     8.0986     7.1279     8.9648     5.7469     4.3589 
   C  12    1.0000     7.7928     8.2743     9.0794     6.6148     1.7320 
   C  13    1.7320     7.5761     8.5903     8.9910     6.8814     1.0000 
   C  14    2.3942     6.8371     5.6236     7.5668     4.2559     5.0390 
   C  15    1.5060     5.8352     5.8248     6.8964     4.1733     3.8730 
   C  16    2.3942     9.2987     8.6223    10.2945     7.1995     3.8730 
   C  17    3.1196     6.1242     4.6244     6.7094     3.2974     5.7320 
   C  18    2.5036     4.9809     4.8671     5.9431     3.1901     4.7396 
   C  19    3.1623     5.1514     4.1733     5.8351     2.6277     5.6028 
   C  20    3.1196    10.1836     9.6221    11.2346     8.1898     3.9415 
   C  21    3.4641     8.3587    10.0061     9.9249     8.2755     1.0000 
   C  22    3.0000     9.2914    10.2205    10.7223     8.5336     1.0001 
   C  23    2.5036     9.5399     9.7411    10.7945     8.1472     2.2680 
   C  24    3.1623    10.2945    10.1418    11.4669     8.6223     3.2570 
   C  25    7.1203     2.6458     1.7321     2.0000     1.7320     9.0606 
   C  26    6.6854     1.7321     2.6458     1.7320     2.0000     8.4199 
   C  27    6.6680     3.4641     1.0001     2.9999     1.0000     8.8085 
   C  28    7.3438     1.0001     3.4641     1.0000     2.9999     8.8543 
   H  29    2.0939     7.6002     6.5086     8.4073     5.1422     4.6402 
   H  30    2.6200     8.4709     7.1837     9.2446     5.9077     4.9340 
   H  31    2.0939     8.6128     7.7472     9.5300     6.3545     4.1517 
   H  32    1.0813     8.1738     8.3494     9.3886     6.7363     2.1828 
   H  33    1.5968     8.3539     8.8920     9.6703     7.2347     1.4155 
   H  34    2.1829     7.2973     8.6302     8.7786     6.9041     1.0812 
   H  35    1.4155     6.9922     7.9840     8.3853     6.2707     1.5968 
   H  36    2.6815     7.4277     5.9757     8.1044     4.7114     5.2844 
   H  37    1.2564     5.8823     6.2803     7.0692     4.5902     3.3299 
   H  38    2.6815     9.3103     8.3427    10.2143     6.9964     4.4362 
   H  39    3.6974     6.3405     4.3727     6.7715     3.2356     6.3258 
   H  40    2.8388     4.4309     4.7805     5.4904     3.0563     4.8146 
   H  41    3.7556     4.7363     3.5626     5.2995     2.0101     6.1355 
   H  42    3.6974    10.7056     9.9574    11.7099     8.5812     4.5330 
   H  43    3.8121     8.9782    10.5585    10.5406     8.8309     1.1766 
   H  44    4.0130     8.4064    10.3097    10.0189     8.5778     1.6200 
   H  45    3.1995     7.7392     9.4620     9.3098     7.7300     1.1766 
   H  46    2.4825     9.0692     9.7683    10.4416     8.1020     1.1766 
   H  47    3.3533     9.8659    10.6450    11.2715     8.9781     1.6200 
   H  48    3.5505     9.5488    10.6896    11.0307     8.9873     1.1767 
   H  49    2.8388     9.6975    10.1431    11.0188     8.5153     1.9268 
   H  50    3.7556    10.8761    10.7606    12.0691     9.2422     3.5447 
   H  51    6.1682     2.1829     2.4060     2.3451     1.4331     8.0122 
   H  52    6.2876     1.4157     3.1512     2.0296     2.1942     7.9053 
   H  53    7.6092     2.4060     2.1829     1.4332     2.3450     9.4523 
   H  54    7.6021     3.1512     1.4156     2.1943     2.0295     9.6139 
   H  55    7.6340     0.6200     4.8708     1.8397     4.2100     8.7450 
   H  56    7.1572     4.8708     0.6200     4.2100     1.8397     9.5196 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     1.0000     0.0000 
   C  10    1.0000     1.0000     2.0000     0.0000 
   C  11    2.3942     1.0000     1.4142     1.4142     0.0000 
   C  12    0.8966     1.7320     2.3942     1.5060     2.6457     0.0000 
   C  13    1.7527     2.6457     3.1196     2.5036     3.6055     1.0000 
   C  14    3.4641     1.7320     1.0000     2.6457     1.5060     3.3460 
   C  15    3.0000     1.7320     1.0000     2.6457     2.3942     2.4495 
   C  16    1.7320     1.7320     2.6457     1.0000     1.5060     2.4495 
   C  17    4.3589     2.6457     1.7320     3.6055     2.5036     4.1144 
   C  18    4.0000     2.6457     1.7320     3.6055     3.1196     3.4252 
   C  19    4.5826     3.0000     2.0000     4.0000     3.1623     4.1468 
   C  20    2.0000     2.6457     3.6055     1.7320     2.5036     2.8754 
   C  21    3.1426     4.3589     4.8439     4.0664     5.2915     2.6457 
   C  22    1.9687     3.6056     4.3814     2.9671     4.3589     2.0000 
   C  23    1.0000     2.6457     3.6055     1.7320     3.1196     1.7527 
   C  24    1.7320     3.0000     4.0000     2.0000     3.1623     2.6084 
   C  25    8.6223     7.1995     6.2123     8.1898     7.4140     7.9977 
   C  26    8.1898     6.8964     5.9431     7.8614     7.2406     7.4985 
   C  27    8.1472     6.6231     5.6236     7.6227     6.7281     7.5979 
   C  28    8.8341     7.6504     6.7297     8.5889     8.0701     8.0910 
   H  29    2.8242     1.1766     1.0698     1.9038     0.6200     2.9083 
   H  30    2.9035     1.6200     1.9038     1.9038     0.6200     3.2380 
   H  31    2.0631     1.1766     1.9038     1.0698     0.6200     2.5121 
   H  32    0.4250     1.4156     2.2716     0.9207     2.1997     0.6200 
   H  33    0.7421     2.1829     2.9527     1.6769     2.9967     0.6200 
   H  34    2.3726     3.1512     3.4983     3.1020     4.1347     1.5967 
   H  35    1.9694     2.4059     2.7017     2.5055     3.4019     1.0812 
   H  36    3.5192     1.8397     1.4158     2.6009     1.2564     3.5573 
   H  37    2.7431     1.8397     1.4158     2.6009     2.6815     2.0583 
   H  38    2.2901     1.8397     2.6009     1.4158     1.2564     2.9210 
   H  39    4.8708     3.1408     2.2901     4.0601     2.8388     4.6841 
   H  40    4.3433     3.1408     2.2901     4.0601     3.6974     3.6773 
   H  41    5.1927     3.6200     2.6200     4.6200     3.7556     4.7301 
   H  42    2.6200     3.1408     4.0601     2.2901     2.8388     3.4938 
   H  43    3.2477     4.6402     5.2188     4.2223     5.5256     2.9083 
   H  44    3.7612     4.9340     5.3673     4.6776     5.8808     3.2380 
   H  45    3.1579     4.1517     4.5233     4.0016     5.1222     2.5121 
   H  46    1.3508     3.0148     3.8295     2.3480     3.7437     1.4956 
   H  47    2.1039     3.8242     4.6791     3.0585     4.4726     2.3716 
   H  48    2.5876     4.2047     4.9493     3.5866     4.9753     2.5558 
   H  49    1.4158     3.1408     4.0601     2.2901     3.6974     1.9464 
   H  50    2.2901     3.6200     4.6200     2.6200     3.7556     3.1360 
   H  51    7.6742     6.3337     5.3690     7.3079     6.6472     7.0111 
   H  52    7.7842     6.5724     5.6486     7.5158     6.9900     7.0601 
   H  53    9.1146     7.7350     6.7558     8.7189     7.9851     8.4610 
   H  54    9.0970     7.6243     6.6287     8.6209     7.7760     8.5017 
   H  55    9.0661     8.1044     7.2679     8.9745     8.6652     8.2510 
   H  56    8.5635     6.9153     5.9330     7.9020     6.8130     8.1377 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.1144     0.0000 
   C  15    2.8754     1.7320     0.0000 
   C  16    3.4252     3.0000     3.4641     0.0000 
   C  17    4.7602     1.0000     2.0000     4.0000     0.0000 
   C  18    3.7416     2.0000     1.0000     4.3589     1.7320     0.0000 
   C  19    4.6039     1.7320     1.7320     4.5826     1.0000     1.0000 
   C  20    3.7416     4.0000     4.3589     1.0000     5.0000     5.2915 
   C  21    1.7320     5.8416     4.5020     4.8715     6.4489     5.2661 
   C  22    1.7321     5.3032     4.4118     3.5406     6.1091     5.3536 
   C  23    2.3108     4.3589     4.0000     2.0000     5.2915     5.0000 
   C  24    3.2869     4.5826     4.5826     1.7320     5.5678     5.5678 
   C  25    8.1135     5.9431     5.6236     8.8341     5.0081     4.6244 
   C  26    7.5074     5.8351     5.2300     8.5889     4.9808     4.2559 
   C  27    7.8311     5.2300     5.1630     8.1898     4.2559     4.1733 
   C  28    7.9916     6.7094     5.9431     9.3668     5.8972     5.0081 
   H  29    3.8024     0.8901     2.0631     2.1242     1.8848     2.6488 
   H  30    4.2100     1.6788     2.9035     1.6788     2.6112     3.5256 
   H  31    3.5086     2.1242     2.8242     0.8901     3.1229     3.6354 
   H  32    1.5967     3.1348     2.5786     1.8326     3.9979     3.5785 
   H  33    1.0812     3.8703     3.0676     2.4738     4.6832     4.0452 
   H  34    0.6200     4.4979     3.0908     4.0382     5.0536     3.8550 
   H  35    0.6200     3.7011     2.3262     3.4879     4.2672     3.1499 
   H  36    4.4114     0.6201     2.2901     2.7431     1.4158     2.6200 
   H  37    2.3304     2.2901     0.6201     3.5192     2.6200     1.4158 
   H  38    3.9164     2.7431     3.5192     0.6201     3.7289     4.3318 
   H  39    5.3616     1.4158     2.6200     4.3433     0.6201     2.2901 
   H  40    3.8362     2.6200     1.4158     4.8708     2.2901     0.6201 
   H  41    5.1356     2.2901     2.2901     5.1927     1.4158     1.4158 
   H  42    4.3603     4.3433     4.8708     1.4158     5.3371     5.7745 
   H  43    2.1114     6.2061     4.9659     4.9400     6.8717     5.7761 
   H  44    2.2901     6.3673     4.9536     5.4909     6.9286     5.6571 
   H  45    1.5200     5.5227     4.0798     4.8814     6.0601     4.7821 
   H  46    1.5201     4.7279     3.9438     2.9368     5.5614     4.9122 
   H  47    2.2901     5.5518     4.8204     3.4659     6.4103     5.7885 
   H  48    2.1115     5.8876     4.9137     4.1491     6.6693     5.8276 
   H  49    2.2322     4.8708     4.3433     2.6200     5.7745     5.3371 
   H  50    3.7195     5.1927     5.1927     2.2901     6.1810     6.1810 
   H  51    7.0772     5.2286     4.6929     8.0130     4.3645     3.7058 
   H  52    7.0130     5.6392     4.8707     8.2867     4.8487     3.9286 
   H  53    8.5239     6.5256     6.1243     9.3890     5.6030     5.1300 
   H  54    8.6569     6.2851     6.0981     9.2234     5.3210     5.0987 
   H  55    7.9796     7.4276     6.3729     9.8361     6.7312     5.5456 
   H  56    8.5221     5.3206     5.6985     8.3168     4.3231     4.7805 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.5678     0.0000 
   C  21    6.1961     4.9262     0.0000 
   C  22    6.1310     3.3674     1.7321     0.0000 
   C  23    5.5678     1.7320     3.2267     1.6369     0.0000 
   C  24    6.0000     1.0000     4.1962     2.5321     1.0000     0.0000 
   C  25    4.2559     9.8123     9.3253     9.8232     9.6221    10.1761 
   C  26    4.1038     9.5399     8.6040     9.2355     9.1822     9.8123 
   C  27    3.6256     9.1822     9.1754     9.5005     9.1442     9.6221 
   C  28    4.9808    10.2945     8.9331     9.7227     9.8123    10.4999 
   H  29    2.5815     3.1229     5.5256     4.7546     3.6354     3.7556 
   H  30    3.4095     2.6112     5.8808     4.8708     3.5256     3.4095 
   H  31    3.7556     1.8848     5.1222     4.0203     2.6488     2.5815 
   H  32    4.1800     2.2809     3.1512     2.1943     1.4228     2.1296 
   H  33    4.7565     2.6770     2.4059     1.4332     1.2639     2.2148 
   H  34    4.7806     4.3588     1.4155     2.0295     2.8846     3.8738 
   H  35    4.0399     3.9566     2.1829     2.3452     2.7144     3.6409 
   H  36    2.2901     3.7289     6.1425     5.4390     4.3318     4.4187 
   H  37    2.2901     4.3318     3.9093     3.9437     3.7289     4.4187 
   H  38    4.4187     1.4158     5.4301     4.1492     2.6200     2.2901 
   H  39    1.4158     5.3371     7.0585     6.6694     5.7745     5.9770 
   H  40    1.4158     5.7745     5.2320     5.5182     5.3371     5.9770 
   H  41    0.6200     6.1810     6.6816     6.7018     6.1810     6.6200 
   H  42    5.9770     0.6201     5.5095     3.9087     2.2901     1.4158 
   H  43    6.6816     4.8683     0.6200     1.5201     3.1375     4.0521 
   H  44    6.6133     5.5395     0.6200     2.2901     3.8318     4.7908 
   H  45    5.7366     5.0601     0.6200     2.1115     3.4276     4.4232 
   H  46    5.6407     2.8370     2.1114     0.6200     1.1174     2.0882 
   H  47    6.5142     3.1213     2.2901     0.6200     1.4684     2.1942 
   H  48    6.6429     3.9242     1.5201     0.6200     2.2089     3.0383 
   H  49    5.9770     2.2901     2.8118     1.1173     0.6201     1.4158 
   H  50    6.6200     1.4158     4.4232     2.7008     1.4158     0.6200 
   H  51    3.4994     8.9721     8.2538     8.7962     8.6708     9.2728 
   H  52    3.9150     9.2174     8.0518     8.7447     8.7683     9.4375 
   H  53    4.8229    10.3606     9.6651    10.2454    10.1127    10.6958 
   H  54    4.6433    10.2109     9.9040    10.3562    10.0968    10.6160 
   H  55    5.7534    10.7056     8.6644     9.6789    10.0027    10.7825 
   H  56    3.9951     9.3161    10.0013    10.1102     9.5369     9.8834 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    1.0000     1.7320     0.0000 
   C  28    1.7320     1.0000     2.6457     0.0000 
   H  29    6.8207     6.6785     6.1190     7.5288     0.0000 
   H  30    7.6101     7.5132     6.8659     8.3799     0.8768     0.0000 
   H  31    8.0112     7.8115     7.3389     8.6221     1.2400     0.8768 
   H  32    8.1995     7.7648     7.7314     8.4113     2.5612     2.7569 
   H  33    8.6136     8.1031     8.2179     8.6788     3.3460     3.5494 
   H  34    8.0310     7.3643     7.8240     7.7792     4.2768     4.7479 
   H  35    7.4935     6.8907     7.2162     7.3866     3.5034     4.0204 
   H  36    6.4238     6.3729     5.6620     7.2679     0.6981     1.2096 
   H  37    5.9395     5.4558     5.5614     6.0921     2.4697     3.2488 
   H  38    8.6693     8.4926     7.9730     9.3120     1.8543     1.2096 
   H  39    4.9676     5.0641     4.1339     6.0194     2.2268     2.8184 
   H  40    4.3231     3.8467     3.9951     4.5304     3.2512     4.1273 
   H  41    3.6590     3.5688     3.0067     4.4816     3.1623     3.9660 
   H  42   10.2326    10.0027     9.5654    10.7825     3.4536     2.8184 
   H  43    9.9157     9.2070     9.7432     9.5478     5.8166     6.0923 
   H  44    9.5384     8.7736     9.4490     9.0374     6.0923     6.4759 
   H  45    8.7389     8.0035     8.6149     8.3191     5.2915     5.7290 
   H  46    9.4507     8.9082     9.0807     9.4452     4.1517     4.2514 
   H  47   10.3163     9.7584     9.9557    10.2731     4.9271     4.9340 
   H  48   10.2198     9.5918     9.9412    10.0309     5.3613     5.4903 
   H  49    9.9357     9.4449     9.5063    10.0276     4.1880     4.1273 
   H  50   10.7929    10.4208    10.2420    11.0987     4.3563     3.9660 
   H  51    1.0813     0.6200     1.4156     1.5967     6.0786     6.9074 
   H  52    1.5967     0.6200     2.1828     1.0813     6.4517     7.3058 
   H  53    0.6199     1.0812     1.5967     1.4155     7.3978     8.1977 
   H  54    0.6199     1.5967     1.0812     2.1828     7.1717     7.9322 
   H  55    3.1408     2.2901     4.0130     1.4158     8.1778     9.0510 
   H  56    2.2901     3.1408     1.4158     4.0130     6.1933     6.8228 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.9714     0.0000 
   H  33    2.7448     0.7971     0.0000 
   H  34    4.0827     2.2063     1.6888     0.0000 
   H  35    3.4118     1.6888     1.4515     0.7971     0.0000 
   H  36    1.8543     3.2448     4.0218     4.8498     4.0612     0.0000 
   H  37    3.0084     2.3195     2.6744     2.4943     1.7515     2.8060 
   H  38    0.6981     2.3231     3.0243     4.5175     3.9087     2.3800 
   H  39    3.4536     4.5279     5.2382     5.6674     4.8786     1.6200 
   H  40    4.1880     3.9183     4.2915     3.8497     3.2211     3.2401 
   H  41    4.3563     4.7868     5.3442     5.2697     4.5543     2.8059 
   H  42    2.2268     2.8955     3.2928     4.9768     4.5750     4.0000 
   H  43    5.2915     3.3355     2.5474     1.9300     2.6421     6.4605 
   H  44    5.7290     3.7599     3.0231     1.8777     2.6726     6.6944 
   H  45    5.0241     3.0828     2.4199     1.0254     1.8217     5.8730 
   H  46    3.4004     1.5992     0.8859     1.9808     2.0775     4.8402 
   H  47    4.0622     2.4187     1.7577     2.6367     2.8867     5.6227 
   H  48    4.6403     2.8002     2.0228     2.2546     2.7299     6.0421 
   H  49    3.2512     1.7987     1.3490     2.7330     2.7395     4.8861 
   H  50    3.1623     2.7024     2.6793     4.2778     4.1284     5.0104 
   H  51    7.2242     7.2494     7.6220     6.9730     6.4576     5.7603 
   H  52    7.5408     7.3602     7.6559     6.8404     6.4007     6.2047 
   H  53    8.5769     8.6903     9.0726     8.4059     7.9048     7.0179 
   H  54    8.3826     8.6766     9.1200     8.5949     8.0373     6.7316 
   H  55    9.1686     8.6555     8.7978     7.6662     7.4098     8.0227 
   H  56    7.4327     8.1679     8.7500     8.6063     7.9271     5.6236 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.6794     0.0000 
   H  39    3.2401     4.0000     0.0000 
   H  40    1.6200     4.8861     2.8060     0.0000 
   H  41    2.8059     5.0104     1.6200     1.6200     0.0000 
   H  42    4.8861     1.6200     5.6200     6.2816     6.5813     0.0000 
   H  43    4.3921     5.5265     7.4725     5.7785     7.1878     5.4224 
   H  44    4.3459     6.0473     7.5436     5.5659     7.0702     6.1187 
   H  45    3.4704     5.4036     6.6764     4.7039     6.1961     5.6635 
   H  46    3.5229     3.5407     6.1091     5.1288     6.2257     3.4063 
   H  47    4.3960     4.0857     6.9464     5.9969     7.1011     3.6077 
   H  48    4.4118     4.7607     7.2394     5.9470     7.1999     4.4410 
   H  49    4.0000     3.2401     6.2816     5.6200     6.5813     2.8060 
   H  50    5.0104     2.8059     6.5813     6.5813     7.2400     1.6200 
   H  51    4.9567     7.9013     4.4442     3.3376     2.9547     9.4245 
   H  52    5.0412     8.2310     5.0069     3.4618     3.4368     9.7025 
   H  53    6.4052     9.2414     5.5788     4.7853     4.2365    10.7931 
   H  54    6.4469     9.0258     5.2141     4.8409     4.0307    10.6091 
   H  55    6.3861     9.8666     6.9563     4.9808     5.3491    11.2376 
   H  56    6.1944     8.0025     4.0050     4.7735     3.4089     9.6221 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8768     0.0000 
   H  46    2.0379     2.7145     2.3521     0.0000 
   H  47    1.9721     2.8059     2.7145     0.8768     0.0000 
   H  48    1.1121     1.9722     2.0380     1.2399     0.8768     0.0000 
   H  49    2.6371     3.3928     3.1028     0.7656     0.8515     1.6368 
   H  50    4.1962     4.9909     4.7212     2.3723     2.2431     3.1192 
   H  51    8.8475     8.4598     7.6644     8.4440     9.3031     9.1769 
   H  52    8.6593     8.2027     7.4463     8.4411     9.2811     9.0805 
   H  53   10.2647     9.8459     9.0683     9.8955    10.7543    10.6199 
   H  54   10.4900    10.1294     9.3225     9.9674    10.8372    10.7667 
   H  55    9.2842     8.6721     8.0445     9.4861    10.2641     9.9068 
   H  56   10.5358    10.3374     9.4773     9.6329    10.5076    10.6023 

              H  49      H  50      H  51      H  52      H  53      H  54
              ------------------------------------------------------------------
   H  49    0.0000 
   H  50    1.6200     0.0000 
   H  51    8.9560     9.8848     0.0000 
   H  52    9.0030    10.0395     0.7970     0.0000 
   H  53   10.4051    11.3102     1.4515     1.6888     0.0000 
   H  54   10.4308    11.2348     1.6888     2.2063     0.7970     0.0000 
   H  55   10.1342    11.3560     2.7806     2.0285     2.8161     3.5955 
   H  56    9.9665    10.4990     2.8161     3.5955     2.7806     2.0285 

              H  55      H  56
              ----------------------
   H  55    0.0000 
   H  56    5.4053     0.0000 



ATOMIC CHARGES
   O   1   -0.3616058416
   O   2   -0.4806016681
   O   3   -0.4806016681
   O   4   -0.2510073164
   O   5   -0.2510073164
   N   6   -0.3061766950
   N   7   -0.2566463345
   C   8    0.1331508589
   C   9   -0.0102735274
   C  10    0.0771289098
   C  11   -0.0259147820
   C  12    0.0619908085
   C  13    0.0218236223
   C  14   -0.0554779438
   C  15   -0.0554779438
   C  16   -0.0372212707
   C  17   -0.0614007246
   C  18   -0.0614007246
   C  19   -0.0617391729
   C  20   -0.0585307321
   C  21   -0.0129689517
   C  22   -0.0129689517
   C  23    0.0279871515
   C  24   -0.0435736313
   C  25    0.0547963982
   C  26    0.0547963982
   C  27    0.3052195360
   C  28    0.3052195360
   H  29    0.0264505221
   H  30    0.0264505221
   H  31    0.0264505221
   H  32    0.0572966673
   H  33    0.0572966673
   H  34    0.0448807199
   H  35    0.0448807199
   H  36    0.0621302863
   H  37    0.0621302863
   H  38    0.0636487126
   H  39    0.0617676990
   H  40    0.0617676990
   H  41    0.0617583654
   H  42    0.0618597294
   H  43    0.0390527289
   H  44    0.0390527289
   H  45    0.0390527289
   H  46    0.0390527289
   H  47    0.0390527289
   H  48    0.0390527289
   H  49    0.0829451629
   H  50    0.0632652219
   H  51    0.0382708832
   H  52    0.0382708832
   H  53    0.0382708832
   H  54    0.0382708832
   H  55    0.2950512838
   H  56    0.2950512838


BOND ANGLES
   8    1   12   C3   O3   C3    120.001
  28    2   55   C2   O3   HO    120.000
  27    3   56   C2   O3   HO    120.000
  13    6   21   C3   N3   C3    120.001
  13    6   22   C3   N3   C3    120.001
  21    6   22   C3   N3   C3    119.998
  10    7   23  Car  Nar  Car    120.001
   1    8    9   O3   C3  Car     90.000
   1    8   10   O3   C3  Car     90.000
   1    8   11   O3   C3   C3    179.974
   9    8   10  Car   C3  Car    179.974
   9    8   11  Car   C3   C3     90.000
  10    8   11  Car   C3   C3     90.000
   8    9   14   C3  Car  Car    120.001
   8    9   15   C3  Car  Car    120.001
  14    9   15  Car  Car  Car    119.999
   7   10    8  Nar  Car   C3    120.001
   7   10   16  Nar  Car  Car    119.999
   8   10   16   C3  Car  Car    120.001
   8   11   29   C3   C3   HC     90.000
   8   11   30   C3   C3   HC    179.974
   8   11   31   C3   C3   HC     90.000
  29   11   30   HC   C3   HC     90.000
  29   11   31   HC   C3   HC    179.974
  30   11   31   HC   C3   HC     90.000
   1   12   13   O3   C3   C3    120.001
   1   12   32   O3   C3   HC     80.004
   1   12   33   O3   C3   HC    160.002
  13   12   32   C3   C3   HC    159.996
  13   12   33   C3   C3   HC     79.997
  32   12   33   HC   C3   HC     79.999
   6   13   12   N3   C3   C3    120.001
   6   13   34   N3   C3   HC     79.995
   6   13   35   N3   C3   HC    160.002
  12   13   34   C3   C3   HC    160.004
  12   13   35   C3   C3   HC     79.997
  34   13   35   HC   C3   HC     80.007
   9   14   17  Car  Car  Car    120.001
   9   14   36  Car  Car   HC    120.002
  17   14   36  Car  Car   HC    119.997
   9   15   18  Car  Car  Car    120.001
   9   15   37  Car  Car   HC    120.002
  18   15   37  Car  Car   HC    119.997
  10   16   20  Car  Car  Car    120.001
  10   16   38  Car  Car   HC    120.002
  20   16   38  Car  Car   HC    119.997
  14   17   19  Car  Car  Car    120.001
  14   17   39  Car  Car   HC    119.997
  19   17   39  Car  Car   HC    120.002
  15   18   19  Car  Car  Car    120.001
  15   18   40  Car  Car   HC    119.997
  19   18   40  Car  Car   HC    120.002
  17   19   18  Car  Car  Car    119.999
  17   19   41  Car  Car   HC    120.001
  18   19   41  Car  Car   HC    120.001
  16   20   24  Car  Car  Car    120.001
  16   20   42  Car  Car   HC    119.997
  24   20   42  Car  Car   HC    120.002
   6   21   43   N3   C3   HC     90.000
   6   21   44   N3   C3   HC    179.974
   6   21   45   N3   C3   HC     90.000
  43   21   44   HC   C3   HC     90.000
  43   21   45   HC   C3   HC    179.974
  44   21   45   HC   C3   HC     90.000
   6   22   46   N3   C3   HC     89.996
   6   22   47   N3   C3   HC    179.974
   6   22   48   N3   C3   HC     90.004
  46   22   47   HC   C3   HC     90.000
  46   22   48   HC   C3   HC    179.974
  47   22   48   HC   C3   HC     90.000
   7   23   24  Nar  Car  Car    120.001
   7   23   49  Nar  Car   HC    119.997
  24   23   49  Car  Car   HC    120.002
  20   24   23  Car  Car  Car    119.999
  20   24   50  Car  Car   HC    120.001
  23   24   50  Car  Car   HC    120.001
  26   25   27   C3   C3   C2    119.999
  26   25   53   C3   C3   HC     80.000
  26   25   54   C3   C3   HC    160.002
  27   25   53   C2   C3   HC    160.002
  27   25   54   C2   C3   HC     80.000
  53   25   54   HC   C3   HC     80.002
  25   26   28   C3   C3   C2    119.999
  25   26   51   C3   C3   HC     80.006
  25   26   52   C3   C3   HC    159.996
  28   26   51   C2   C3   HC    159.996
  28   26   52   C2   C3   HC     80.006
  51   26   52   HC   C3   HC     79.990
   3   27    5   O3   C2   O2    119.998
   3   27   25   O3   C2   C3    120.001
   5   27   25   O2   C2   C3    120.001
   2   28    4   O3   C2   O2    119.998
   2   28   26   O3   C2   C3    120.001
   4   28   26   O2   C2   C3    120.001


TORSION ANGLES
  12    1    8    9    179.974
  12    1    8   10      0.026
  12    1    8   11    180.000
   8    1   12   13    179.974
   8    1   12   32      0.026
   8    1   12   33      0.026
  55    2   28    4      0.026
  55    2   28   26    179.974
  56    3   27    5      0.026
  56    3   27   25    179.974
  21    6   13   12    179.974
  21    6   13   34      0.026
  21    6   13   35      0.026
  22    6   13   12      0.026
  22    6   13   34    179.974
  22    6   13   35    179.974
  13    6   21   43    179.974
  13    6   21   44    180.000
  13    6   21   45      0.026
  22    6   21   43      0.026
  22    6   21   44    180.000
  22    6   21   45    179.974
  13    6   22   46      0.026
  13    6   22   47      0.026
  13    6   22   48    179.974
  21    6   22   46    179.974
  21    6   22   47    179.974
  21    6   22   48      0.026
  23    7   10    8    179.974
  23    7   10   16      0.026
  10    7   23   24      0.026
  10    7   23   49    179.974
   1    8    9   14    179.974
   1    8    9   15      0.026
  10    8    9   14    180.000
  10    8    9   15    180.000
  11    8    9   14      0.026
  11    8    9   15    179.974
   1    8   10    7      0.026
   1    8   10   16    179.974
   9    8   10    7    180.000
   9    8   10   16    180.000
  11    8   10    7    179.974
  11    8   10   16      0.026
   1    8   11   29    180.000
   1    8   11   30    180.000
   1    8   11   31    180.000
   9    8   11   29      0.026
   9    8   11   30    180.000
   9    8   11   31    179.974
  10    8   11   29    179.974
  10    8   11   30    180.000
  10    8   11   31      0.026
   8    9   14   17    179.974
   8    9   14   36      0.026
  15    9   14   17      0.026
  15    9   14   36    179.974
   8    9   15   18    179.974
   8    9   15   37      0.026
  14    9   15   18      0.026
  14    9   15   37    179.974
   7   10   16   20      0.026
   7   10   16   38    179.974
   8   10   16   20    179.974
   8   10   16   38      0.026
   1   12   13    6    179.974
   1   12   13   34      0.026
   1   12   13   35      0.026
  32   12   13    6      0.026
  32   12   13   34    179.974
  32   12   13   35    179.974
  33   12   13    6      0.026
  33   12   13   34    179.974
  33   12   13   35    179.974
   9   14   17   19      0.026
   9   14   17   39    179.974
  36   14   17   19    179.974
  36   14   17   39      0.026
   9   15   18   19      0.026
   9   15   18   40    179.974
  37   15   18   19    179.974
  37   15   18   40      0.026
  10   16   20   24      0.026
  10   16   20   42    179.974
  38   16   20   24    179.974
  38   16   20   42      0.026
  14   17   19   18      0.026
  14   17   19   41    179.974
  39   17   19   18    179.974
  39   17   19   41      0.026
  15   18   19   17      0.026
  15   18   19   41    179.974
  40   18   19   17    179.974
  40   18   19   41      0.026
  16   20   24   23      0.026
  16   20   24   50    179.974
  42   20   24   23    179.974
  42   20   24   50      0.026
   7   23   24   20      0.026
   7   23   24   50    179.974
  49   23   24   20    179.974
  49   23   24   50      0.026
  27   25   26   28    179.974
  27   25   26   51      0.026
  27   25   26   52      0.026
  53   25   26   28      0.026
  53   25   26   51    179.974
  53   25   26   52    179.974
  54   25   26   28      0.026
  54   25   26   51    179.974
  54   25   26   52    179.974
  26   25   27    3    179.974
  26   25   27    5      0.026
  53   25   27    3      0.026
  53   25   27    5    179.974
  54   25   27    3      0.026
  54   25   27    5    179.974
  25   26   28    2    179.974
  25   26   28    4      0.026
  51   26   28    2      0.026
  51   26   28    4    179.974
  52   26   28    2      0.026
  52   26   28    4    179.974


CHIRAL ATOMS
  52   26   28    4    179.974