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(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
(3R,4R)-4-amino-1-[[4-(3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol ID: AN-16656
CAS:859853-30-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O[C@H]1[C@H](N)CCN(C1)Cc1c2n(ncnc2Nc2cc(OC)ccc2)cc1	11349170
FORMULA: C19H24N6O2
MASS: 368.4329
EXACT MASS: 368.1960740
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    8.4234     0.0000 
   N   3    2.6457     6.5656     0.0000 
   N   4    2.0000     9.5188     3.0001     0.0000 
   N   5    5.9650     5.0001     3.3250     6.0187     0.0000 
   N   6    6.9133     4.5826     4.2883     7.0187     1.0001     0.0000 
   N   7    5.1363     3.4641     3.1016     6.0648     2.6458     3.0000 
   N   8    6.6129     3.0000     4.2280     7.2096     2.0000     1.7320 
   C   9    1.7320     8.5308     2.0001     1.0000     5.0829     6.0804 
   C  10    1.0000     7.9339     1.7320     1.7321     5.0511     6.0197 
   C  11    2.6457     8.2321     1.7321     1.7320     4.3321     5.3305 
   C  12    1.7320     6.9364     1.0000     2.6458     4.2572     5.1910 
   C  13    2.9999     7.2756     1.0000     2.6457     3.3730     4.3731 
   C  14    3.4641     5.5924     1.0000     4.0001     2.5818     3.4783 
   C  15    4.3589     5.4101     1.7320     4.5826     1.6117     2.5576 
   C  16    5.2387     4.5826     2.6707     5.5736     1.0000     1.7321 
   C  17    4.6765     6.1919     2.0845     4.4626     1.6094     2.5962 
   C  18    5.6654     5.9755     3.0518     5.4134     0.9941     1.8228 
   C  19    5.6142     3.6055     3.2470     6.2404     1.7321     2.0000 
   C  20    7.2019     3.6056     4.6690     7.5590     1.7321     1.0000 
   C  21    5.7841     2.6458     4.0038     6.9035     3.4641     3.6055 
   C  22    6.7577     1.7321     4.8336     7.7906     3.6056     3.4641 
   C  23    5.5963     3.0000     4.2553     6.9640     4.3589     4.5826 
   C  24    7.4661     1.0000     5.7249     8.6355     4.5827     4.3589 
   C  25    6.4337     2.6458     5.2457     7.8977     5.1962     5.2915 
   C  26    7.3215     1.7320     5.9035     8.6840     5.2916     5.1962 
   C  27    9.1666     1.0000     7.4510    10.3674     6.0000     5.5677 
   H  28    2.2901     8.9370     2.3716     0.8743     5.1999     6.1992 
   H  29    0.8743     7.6064     1.8397     2.2902     5.1302     6.0652 
   H  30    2.8113     8.8506     2.3452     1.4156     4.8560     5.8484 
   H  31    3.2657     8.3190     2.0296     2.1829     4.1143     5.0981 
   H  32    2.1829     6.3416     1.0812     3.2657     3.9973     4.8811 
   H  33    1.4156     7.0246     1.5968     2.8114     4.7573     5.6603 
   H  34    3.4977     7.5871     1.5968     2.8114     3.3359     4.3243 
   H  35    3.4977     6.7983     1.0813     3.2658     2.7532     3.7532 
   H  36    3.8917     4.9757     1.5967     4.5876     2.4292     3.2183 
   H  37    3.1021     5.5791     1.0812     3.9399     3.1295     3.9762 
   H  38    2.6199     9.9158     3.3533     0.6199     6.1684     7.1653 
   H  39    1.7732     9.7640     3.3533     0.6201     6.4986     7.4962 
   H  40    0.6200     8.1538     2.8292     2.6201     6.0833     6.9974 
   H  41    4.4040     6.7816     1.9634     3.9729     2.2072     3.1774 
   H  42    6.0920     6.4366     3.5302     5.6615     1.4479     2.0433 
   H  43    4.5204     4.0131     2.5880     5.5066     2.8292     3.3533 
   H  44    7.8143     3.4849     5.2887     8.1759     2.2901     1.4157 
   H  45    6.9726     1.8397     4.8683     7.8611     3.2069     2.9435 
   H  46    5.0370     3.6200     3.8968     6.4838     4.4727     4.8212 
   H  47    6.4569     3.1408     5.5163     8.0323     5.7415     5.8808 
   H  48    7.8406     1.8397     6.5046     9.2541     5.8809     5.7415 
   H  49    9.5758     1.1766     7.7415    10.6949     6.0320     5.5055 
   H  50    9.6507     1.6199     8.0134    10.9064     6.6200     6.1809 
   H  51    8.7822     1.1766     7.2022    10.0675     6.0320     5.6972 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.7320     0.0000 
   C   9    5.0723     6.2138     0.0000 
   C  10    4.5308     5.8725     1.0000     0.0000 
   C  11    4.7827     5.6892     1.0000     1.7320     0.0000 
   C  12    3.5319     4.9112     1.7321     1.0000     2.0000     0.0000 
   C  13    3.8497     4.6905     1.7320     2.0000     1.0000     1.7320 
   C  14    2.1370     3.2418     3.0001     2.6457     2.6458     1.7320 
   C  15    2.1710     2.6956     3.6056     3.4641     3.0000     2.6458 
   C  16    1.7321     1.7321     4.5921     4.3906     3.9900     3.5071 
   C  17    3.1210     3.3000     3.5672     3.7016     2.7491     3.0842 
   C  18    3.3393     2.9792     4.5433     4.6943     3.6853     4.0464 
   C  19    1.0000     1.0000     5.2418     4.8748     4.7666     3.9113 
   C  20    2.6457     1.0000     6.5848     6.3815     5.9342     5.4721 
   C  21    1.0000     2.0000     5.9258     5.2928     5.7161     4.2979 
   C  22    1.7320     1.7320     6.8008     6.2239     6.5054     5.2243 
   C  23    1.7320     3.0000     6.0306     5.2704     5.9856     4.3183 
   C  24    2.6458     2.6458     7.6576     7.0160     7.4244     6.0243 
   C  25    2.6457     3.6055     6.9825     6.1858     6.9733     5.2579 
   C  26    3.0000     3.4641     7.7390     6.9991     7.6338     6.0389 
   C  27    4.3589     4.0000     9.3894     8.7426     9.1415     7.7532 
   H  28    5.4732     6.4940     0.6200     1.6200     0.8742     2.2901 
   H  29    4.2788     5.7388     1.6201     0.6200     2.2901     0.8743 
   H  30    5.4026     6.2835     1.0813     2.0296     0.6200     2.5069 
   H  31    4.9162     5.6426     1.5968     2.3451     0.6200     2.5069 
   H  32    2.9714     4.4355     2.3451     1.5967     2.5068     0.6200 
   H  33    3.7213     5.2266     2.0296     1.0813     2.5069     0.6200 
   H  34    4.2247     4.8686     2.0296     2.5068     1.0813     2.3451 
   H  35    3.4278     4.1273     2.3452     2.5069     1.5968     2.0296 
   H  36    1.5173     2.7283     3.5889     3.1512     3.2657     2.1829 
   H  37    2.1356     3.5109     2.9561     2.4059     2.8113     1.4156 
   H  38    6.4521     7.4939     1.4157     2.2900     1.8397     3.1407 
   H  39    6.3384     7.5811     1.4158     1.8397     2.2901     2.8292 
   H  40    4.9782     6.5420     2.2901     1.4158     3.1408     1.8397 
   H  41    3.6188     3.9140     3.1317     3.4078     2.2418     2.9388 
   H  42    3.9420     3.4394     4.8500     5.1042     3.9322     4.5302 
   H  43    0.6201     2.2901     4.5220     3.9374     4.3031     2.9374 
   H  44    3.1407     1.4158     7.2033     6.9997     6.5436     6.0858 
   H  45    1.8396     1.2346     6.8629     6.3646     6.4799     5.3674 
   H  46    1.8397     3.3533     5.5757     4.7701     5.6099     3.8475 
   H  47    3.1407     4.2100     7.1523     6.3041     7.2254     5.4202 
   H  48    3.6200     4.0130     8.3184     7.5573     8.2362     6.6084 
   H  49    4.6402     4.0478     9.7073     9.1043     9.4034     8.1079 
   H  50    4.9339     4.6200     9.9351     9.2627     9.7143     8.2797 
   H  51    4.1517     4.0477     9.1028     8.4111     8.9151     7.4332 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    2.0000     1.0001     0.0000 
   C  16    2.9905     1.7763     0.9941     0.0000 
   C  17    1.8352     1.7764     0.9940     1.6094     0.0000 
   C  18    2.8139     2.5788     1.6094     1.6117     0.9940     0.0000 
   C  19    3.7756     2.2533     1.8228     1.0001     2.5962     2.5576 
   C  20    4.9432     3.7443     2.9792     2.0000     3.3000     2.6956 
   C  21    4.8095     3.0803     3.1698     2.6458     4.1097     4.2537 
   C  22    5.5567     3.8627     3.7404     3.0000     4.5869     4.5198 
   C  23    5.1669     3.4609     3.7997     3.4641     4.7843     5.0699 
   C  24    6.4953     4.7794     4.7250     4.0001     5.5848     5.5111 
   C  25    6.1651     4.4608     4.7720     4.3589     5.7480     5.9705 
   C  26    6.7642     5.0331     5.1688     4.5827     6.0984     6.1630 
   C  27    8.2004     6.4958     6.3721     5.5678     7.1756     6.9750 
   H  28    1.8396     3.3533     3.8241     4.8181     3.6225     4.5585 
   H  29    2.3716     2.6008     3.5191     4.3771     3.9131     4.8895 
   H  30    1.5967     3.2657     3.5888     4.5726     3.2527     4.1449 
   H  31    1.0813     2.8114     2.9561     3.9141     2.5049     3.3653 
   H  32    2.0295     1.4155     2.4059     3.1591     3.0262     3.9297 
   H  33    2.3451     2.1829     3.1513     3.9457     3.6693     4.6150 
   H  34    0.6200     2.1829     2.1942     3.1376     1.7282     2.6231 
   H  35    0.6201     1.4156     1.4331     2.4085     1.2283     2.2174 
   H  36    2.3451     0.6200     1.0813     1.4886     2.0449     2.6646 
   H  37    2.0295     0.6199     1.5968     2.2458     2.3930     3.1928 
   H  38    2.8292     4.3433     4.8212     5.8147     4.5752     5.4830 
   H  39    3.1408     4.3434     5.0105     5.9911     4.9742     5.9420 
   H  40    3.3532     3.5191     4.4726     5.2864     4.9091     5.8810 
   H  41    1.4315     1.9694     1.4478     2.2072     0.6200     1.4478 
   H  42    3.1515     3.1516     2.2072     2.2101     1.4479     0.6201 
   H  43    3.4120     1.6801     1.9729     1.8397     2.9651     3.3657 
   H  44    5.5553     4.3603     3.5979     2.6200     3.8842     3.2152 
   H  45    5.5037     3.8731     3.5907     2.7431     4.3525     4.1635 
   H  46    4.8497     3.1991     3.6902     3.5192     4.6842     5.0873 
   H  47    6.4686     4.8028     5.2075     4.8708     6.1955     6.4799 
   H  48    7.3751     5.6451     5.7886     5.1928     6.7162     6.7654 
   H  49    8.4424     6.7662     6.5556     5.6973     7.3047     7.0210 
   H  50    8.7820     7.0690     6.9738     6.1810     7.7875     7.5947 
   H  51    7.9991     6.2753     6.2450     5.5055     7.0984     6.9839 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.7320     3.0000     0.0000 
   C  22    2.0000     2.6457     1.0000     0.0000 
   C  23    2.6457     4.0000     1.0000     1.7320     0.0000 
   C  24    3.0000     3.4641     1.7321     1.0001     2.0000     0.0000 
   C  25    3.4641     4.5826     1.7320     2.0000     1.0000     1.7321 
   C  26    3.6056     4.3589     2.0000     1.7321     1.7321     1.0000 
   C  27    4.5826     4.5826     3.4641     2.6458     3.6055     1.7320 
   H  28    5.5480     6.7821     6.3657     7.2050     6.5343     8.0920 
   H  29    4.7400     6.3320     4.9614     5.9230     4.8432     6.6627 
   H  30    5.3721     6.4926     6.3354     7.1246     6.5929     8.0444 
   H  31    4.7724     5.7833     5.8842     6.6096     6.2463     7.5593 
   H  32    3.4391     5.0668     3.6982     4.6392     3.6984     5.4194 
   H  33    4.2322     5.8635     4.3807     5.3476     4.2576     6.0778 
   H  34    4.0165     4.9987     5.2092     5.8912     5.6437     6.8552 
   H  35    3.2448     4.3375     4.4132     5.0973     4.8680     6.0590 
   H  36    1.7284     3.3360     2.4644     3.2449     2.8962     4.1595 
   H  37    2.5121     4.1324     2.9710     3.8527     3.1745     4.7022 
   H  38    6.5473     7.7715     7.3269     8.1839     7.4462     9.0571 
   H  39    6.5966     7.9883     7.1271     8.0470     7.1033     8.8531 
   H  40    5.5536     7.2013     5.5387     6.5294     5.2552     7.1784 
   H  41    3.1774     3.9140     4.6173     5.1519     5.2268     6.1455 
   H  42    3.1227     3.0069     4.8380     5.0482     5.6740     6.0292 
   H  43    1.4158     3.1408     1.4158     2.2901     1.8397     3.1409 
   H  44    2.2900     0.6200     3.3533     2.8292     4.3433     3.5192 
   H  45    1.7732     2.0699     1.4158     0.6200     2.2901     1.4158 
   H  46    2.8292     4.3433     1.4158     2.2900     0.6200     2.6200 
   H  47    4.0130     5.1927     2.2901     2.6200     1.4158     2.2901 
   H  48    4.2100     4.8708     2.6200     2.2901     2.2901     1.4158 
   H  49    4.7390     4.5067     3.8121     2.9083     4.0750     2.1114 
   H  50    5.1927     5.1927     4.0130     3.2380     4.0601     2.2900 
   H  51    4.5067     4.7390     3.1995     2.5121     3.1879     1.5200 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    3.0000     2.0000     0.0000 
   H  28    7.5009     8.2253     9.8202     0.0000 
   H  29    5.7240     6.5751     8.3765     2.2401     0.0000 
   H  30    7.5773     8.2486     9.7613     0.5870     2.6368     0.0000 
   H  31    7.2437     7.8444     9.2553     1.3134     2.8867     0.7970 
   H  32    4.6395     5.4196     7.1459     2.8866     1.3134     3.0557 
   H  33    5.1449     5.9897     7.7902     2.6368     0.5870     2.9500 
   H  34    6.6437     7.1910     8.5353     1.9445     2.9379     1.5279 
   H  35    5.8673     6.3978     7.7424     2.4530     2.7884     2.1652 
   H  36    3.8935     4.4290     5.8761     3.9640     3.0175     3.8857 
   H  37    4.1646     4.8333     6.4337     3.4017     2.2280     3.4208 
   H  38    8.3965     9.1539    10.7878     1.0000     2.8736     1.3414 
   H  39    8.0048     8.8339    10.5809     1.4675     2.2901     2.0286 
   H  40    6.0425     6.9619     8.8532     2.8736     1.0000     3.3701 
   H  41    6.2083     6.6157     7.7597     3.1132     3.7063     2.6995 
   H  42    6.5621     6.7186     7.4361     4.7914     5.3503     4.3268 
   H  43    2.8292     3.3533     4.8708     4.9515     3.6664     4.9219 
   H  44    4.8212     4.4727     4.4187     7.3948     6.9432     7.0967 
   H  45    2.6200     2.2901     2.8292     7.2241     6.1177     7.0937 
   H  46    1.4157     2.2901     4.2100     6.1041     4.3118     6.2052 
   H  47    0.6200     1.4158     3.3533     7.6965     5.8025     7.8169 
   H  48    1.4158     0.6200     1.7732     8.8142     7.1152     8.8495 
   H  49    3.5505     2.5557     0.6200    10.1127     8.7669    10.0213 
   H  50    3.3533     2.3715     0.6200    10.3784     8.8769    10.3343 
   H  51    2.4825     1.4955     0.6200     9.5590     8.0150     9.5346 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.9499     0.0000 
   H  33    3.0558     0.7971     0.0000 
   H  34    0.7848     2.6462     2.9533     0.0000 
   H  35    1.5279     2.1561     2.6464     0.7970     0.0000 
   H  36    3.4209     1.7320     2.5291     2.7656     1.9785     0.0000 
   H  37    3.0945     0.9350     1.7320     2.5702     1.8727     0.7971 
   H  38    2.1355     3.7573     3.3700     2.8611     3.4355     4.9496 
   H  39    2.7807     3.4355     2.8611     3.3701     3.7575     4.9034 
   H  40    3.7574     2.1355     1.3414     3.8989     3.7875     3.8654 
   H  41    1.9280     3.0072     3.5516     1.1754     0.9180     2.3803 
   H  42    3.5309     4.4645     5.1172     2.8509     2.5976     3.2745 
   H  43    4.4915     2.3640     3.1050     3.8443     3.0561     1.0786 
   H  44    6.3788     5.6711     6.4681     5.5951     4.9469     3.9390 
   H  45    6.5259     4.8110     5.5570     5.7798     4.9990     3.2739 
   H  46    5.9180     3.2308     3.7310     5.3649     4.6139     2.6925 
   H  47    7.5379     4.8115     5.2378     6.9776     6.2182     4.2683 
   H  48    8.4559     5.9884     6.5324     7.8072     7.0148     5.0436 
   H  49    9.4797     7.5102     8.1833     8.7410     7.9558     6.1504 
   H  50    9.8421     7.6676     8.2900     9.1287     8.3342     6.4491 
   H  51    9.0678     6.8185     7.4281     8.3705     7.5738     5.6567 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.3561     0.0000 
   H  39    4.2030     1.0739     0.0000 
   H  40    3.0690     3.2400     2.3716     0.0000 
   H  41    2.5445     4.0359     4.5137     4.7052     0.0000 
   H  42    3.7703     5.6664     6.2189     6.3487     1.7221     0.0000 
   H  43    1.5667     5.9171     5.7571     4.3581     3.3884     3.9844 
   H  44    4.7361     8.3822     8.6076     7.8035     4.4924     3.4575 
   H  45    3.9614     8.2163     8.1602     6.7937     4.9444     4.6540 
   H  46    2.8234     6.9879     6.5899     4.6721     5.0700     5.7035 
   H  47    4.4433     8.5568     8.0927     6.0199     6.6247     7.0805 
   H  48    5.4305     9.7341     9.3865     7.4571     7.2353     7.3145 
   H  49    6.7551    11.0922    10.9364     9.2891     7.9037     7.4449 
   H  50    6.9830    11.3391    11.1024     9.3144     8.3688     8.0559 
   H  51    6.1582    10.5113    10.2506     8.4404     7.6634     7.4789 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.6739     0.0000 
   H  45    2.4522     2.2146     0.0000 
   H  46    1.7321     4.7431     2.8059     0.0000 
   H  47    3.2380     5.4400     3.2400     1.6199     0.0000 
   H  48    3.9666     4.9340     2.8059     2.8059     1.6200     0.0000 
   H  49    5.1887     4.2626     2.9660     4.6900     3.9391     2.3825 
   H  50    5.4271     5.0104     3.4457     4.6468     3.6200     2.0000 
   H  51    4.6147     4.6528     2.8250     3.7711     2.7824     1.1752 

              H  49      H  50      H  51
              ---------------------------------
   H  49    0.0000 
   H  50    0.8768     0.0000 
   H  51    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3889861982
   O   2   -0.4950505259
   N   3   -0.2955483217
   N   4   -0.3250651084
   N   5   -0.2348479688
   N   6   -0.1548165551
   N   7   -0.2975933209
   N   8   -0.2167210176
   C   9    0.0334756283
   C  10    0.0830070476
   C  11   -0.0224697762
   C  12    0.0267280569
   C  13    0.0007993726
   C  14    0.0262980412
   C  15   -0.0031914385
   C  16    0.1097296164
   C  17   -0.0370266737
   C  18    0.0302818831
   C  19    0.1506495108
   C  20    0.1387716234
   C  21    0.0359001822
   C  22    0.0012449794
   C  23   -0.0402793718
   C  24    0.1218541583
   C  25   -0.0565539172
   C  26   -0.0198371800
   C  27    0.0787873026
   H  28    0.0484362062
   H  29    0.0621472543
   H  30    0.0293336184
   H  31    0.0293336184
   H  32    0.0452400125
   H  33    0.0452400125
   H  34    0.0427107436
   H  35    0.0427107436
   H  36    0.0476333578
   H  37    0.0476333578
   H  38    0.1185487056
   H  39    0.1185487056
   H  40    0.2098999962
   H  41    0.0636451042
   H  42    0.0830180283
   H  43    0.1536222715
   H  44    0.1065757785
   H  45    0.0672660655
   H  46    0.0636073708
   H  47    0.0619279752
   H  48    0.0654015791
   H  49    0.0659931552
   H  50    0.0659931552
   H  51    0.0659931552


BOND ANGLES
  10    1   40   C3   O3   HO    119.997
  24    2   27  Car   O3   C3    119.999
  12    3   13   C3   N3   C3    119.995
  12    3   14   C3   N3   C3    120.001
  13    3   14   C3   N3   C3    120.003
   9    4   38   C3   N3   HC    120.001
   9    4   39   C3   N3   HC    119.996
  38    4   39   HC   N3   HC    120.003
   6    5   16  Nar  Nar  Car    119.998
   6    5   18  Nar  Nar  Car    132.152
  16    5   18  Car  Nar  Car    107.850
   5    6   20  Nar  Nar  Car    120.001
  19    7   21  Car  Npl  Car    120.001
  19    7   43  Car  Npl   HC    119.997
  21    7   43  Car  Npl   HC    120.002
  19    8   20  Car  Nar  Car    120.001
   4    9   10   N3   C3   C3    120.003
   4    9   11   N3   C3   C3    120.001
   4    9   28   N3   C3   HC     60.005
  10    9   11   C3   C3   C3    119.995
  10    9   28   C3   C3   HC    179.974
  11    9   28   C3   C3   HC     59.996
   1   10    9   O3   C3   C3    119.995
   1   10   12   O3   C3   C3    120.001
   1   10   29   O3   C3   HC     60.003
   9   10   12   C3   C3   C3    120.003
   9   10   29   C3   C3   HC    179.974
  12   10   29   C3   C3   HC     59.999
   9   11   13   C3   C3   C3    120.001
   9   11   30   C3   C3   HC     80.002
   9   11   31   C3   C3   HC    159.995
  13   11   30   C3   C3   HC    159.996
  13   11   31   C3   C3   HC     80.004
  30   11   31   HC   C3   HC     79.992
   3   12   10   N3   C3   C3    120.001
   3   12   32   N3   C3   HC     79.993
   3   12   33   N3   C3   HC    159.995
  10   12   32   C3   C3   HC    160.005
  10   12   33   C3   C3   HC     80.004
  32   12   33   HC   C3   HC     80.001
   3   13   11   N3   C3   C3    120.003
   3   13   34   N3   C3   HC    159.991
   3   13   35   N3   C3   HC     80.000
  11   13   34   C3   C3   HC     80.006
  11   13   35   C3   C3   HC    159.996
  34   13   35   HC   C3   HC     79.991
   3   14   15   N3   C3  Car    119.994
   3   14   36   N3   C3   HC    160.005
   3   14   37   N3   C3   HC     79.995
  15   14   36  Car   C3   HC     80.000
  15   14   37  Car   C3   HC    160.011
  36   14   37   HC   C3   HC     80.010
  14   15   16   C3  Car  Car    125.944
  14   15   17   C3  Car  Car    125.955
  16   15   17  Car  Car  Car    108.101
   5   16   15  Nar  Car  Car    107.850
   5   16   19  Nar  Car  Car    119.998
  15   16   19  Car  Car  Car    132.152
  15   17   18  Car  Car  Car    108.098
  15   17   41  Car  Car   HC    125.951
  18   17   41  Car  Car   HC    125.951
   5   18   17  Nar  Car  Car    108.101
   5   18   42  Nar  Car   HC    125.946
  17   18   42  Car  Car   HC    125.953
   7   19    8  Npl  Car  Nar    120.001
   7   19   16  Npl  Car  Car    119.998
   8   19   16  Nar  Car  Car    120.001
   6   20    8  Nar  Car  Nar    120.001
   6   20   44  Nar  Car   HC    119.998
   8   20   44  Nar  Car   HC    120.002
   7   21   22  Npl  Car  Car    119.999
   7   21   23  Npl  Car  Car    120.001
  22   21   23  Car  Car  Car    120.001
  21   22   24  Car  Car  Car    120.001
  21   22   45  Car  Car   HC    120.001
  24   22   45  Car  Car   HC    119.998
  21   23   25  Car  Car  Car    120.001
  21   23   46  Car  Car   HC    120.002
  25   23   46  Car  Car   HC    119.998
   2   24   22   O3  Car  Car    120.001
   2   24   26   O3  Car  Car    120.001
  22   24   26  Car  Car  Car    119.998
  23   25   26  Car  Car  Car    120.001
  23   25   47  Car  Car   HC    120.001
  26   25   47  Car  Car   HC    119.998
  24   26   25  Car  Car  Car    119.998
  24   26   48  Car  Car   HC    120.002
  25   26   48  Car  Car   HC    120.000
   2   27   49   O3   C3   HC     90.001
   2   27   50   O3   C3   HC    179.974
   2   27   51   O3   C3   HC     89.999
  49   27   50   HC   C3   HC     90.000
  49   27   51   HC   C3   HC    179.974
  50   27   51   HC   C3   HC     90.000


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


CHIRAL ATOMS
  47   25   26   48      0.026
  47   25   26   48      0.026