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Hydroquinidine
Hydroquinidine ID: API-44029
CAS:1435-55-8
Supplier:APIchem

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SMILES:OC(C1N2CC(C(C1)CC2)CC)c1c2c(ncc1)ccc(OC)c2	ChemMol.com
FORMULA: C20H26N2O2
MASS: 326.4326
EXACT MASS: 326.1994281
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0456     0.0000 
   N   3    2.9822     5.9874     0.0000 
   N   4    3.6055     4.0692     5.6667     0.0000 
   C   5    2.9371     5.9741     1.0000     4.9917     0.0000 
   C   6    1.5576     4.0479     2.2361     5.1284     2.7229     0.0000 
   C   7    1.7320     4.6372     2.0613     3.6055     1.4999     2.3173 
   C   8    2.7104     5.4985     2.3172     3.7231     1.3986     3.2390 
   C   9    2.5383     4.9631     2.0000     6.0523     2.7979     1.0000 
   C  10    4.8812     7.9268     2.1010     6.7706     1.9829     4.3363 
   C  11    4.9610     7.9694     1.9829     7.3181     2.3344     4.1118 
   C  12    1.3566     3.1161     3.2004     4.8698     3.5577     1.0000 
   C  13    1.0000     3.6625     2.8420     3.0000     2.4653     2.2261 
   C  14    1.7320     3.5302     3.7535     2.0000     3.2183     3.1734 
   C  15    2.3173     3.1782     3.9482     5.6784     4.4424     1.7320 
   C  16    2.0000     2.7152     4.5735     1.7320     4.1456     3.5575 
   C  17    2.6457     4.4272     4.0339     1.7320     3.2877     3.9497 
   C  18    3.0000     3.0693     5.4707     1.0000     4.9462     4.5575 
   C  19    1.7166     1.7701     4.6545     2.6902     4.4445     3.1570 
   C  20    3.4641     4.6528     5.0283     1.0000     4.2530     4.8698 
   C  21    3.6460     2.7151     6.3492     1.7603     5.9006     5.1729 
   C  22    2.6753     1.0000     5.6511     3.0693     5.4809     3.9758 
   C  23    3.5164     1.7701     6.4282     2.7087     6.1337     4.9254 
   C  24    4.0456     1.0000     6.9831     4.6558     6.9722     5.0051 
   H  25    3.1759     6.2015     0.2926     5.7014     0.8500     2.5132 
   H  26    0.7423     3.5884     2.4057     4.2786     2.5687     0.8500 
   H  27    1.1664     4.2107     1.8928     4.0117     1.7733     1.4737 
   H  28    2.7310     5.2880     2.9003     3.1448     2.0125     3.5367 
   H  29    3.3304     6.0911     2.5724     4.0175     1.5774     3.7938 
   H  30    3.1525     5.5454     2.0939     6.6363     3.0149     1.6200 
   H  31    2.7034     4.7729     2.6201     6.2973     3.4015     1.1766 
   H  32    4.9871     8.0171     2.4344     6.5357     2.0515     4.6280 
   H  33    5.5000     8.5456     2.6821     7.3275     2.6010     4.9166 
   H  34    5.5758     8.5883     2.6010     7.8395     2.8874     4.7255 
   H  35    5.0568     8.0047     2.1032     7.6606     2.6789     4.0368 
   H  36    1.3776     2.4982     3.7370     4.5976     3.9944     1.5968 
   H  37    0.7369     3.0222     3.0153     4.2898     3.2070     1.0813 
   H  38    0.9341     3.9744     2.1307     3.8500     2.0032     1.4766 
   H  39    2.5225     3.7855     3.6138     6.0381     4.2220     1.5200 
   H  40    2.9262     3.3686     4.4618     6.2078     5.0128     2.2901 
   H  41    2.2684     2.5768     4.3458     5.3664     4.7342     2.1114 
   H  42    0.6201     2.4257     3.5905     3.4849     3.5531     1.9477 
   H  43    2.8292     4.9377     3.6963     2.2901     2.8635     3.9524 
   H  44    1.2252     1.8858     4.2072     3.1811     4.1056     2.5670 
   H  45    4.0130     5.2630     5.3162     1.4158     4.4713     5.3635 
   H  46    4.2483     3.2148     6.8937     1.8711     6.3989     5.7831 
   H  47    4.0699     1.8858     7.0098     3.2062     6.7405     5.4266 
   H  48    4.0992     1.1766     6.9570     5.1394     7.0348     4.8808 
   H  49    4.6655     1.6200     7.6009     5.0846     7.5913     5.6061 
   H  50    4.0864     1.1766     7.0636     4.2080     6.9644     5.2009 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    2.9138     3.6894     0.0000 
   C  10    3.4641     3.0483     4.0089     0.0000 
   C  11    3.8101     3.6364     3.5722     1.0000     0.0000 
   C  12    2.7900     3.7841     1.8477     5.2894     5.1069     0.0000 
   C  13    1.0000     1.8478     3.0806     4.4452     4.7199     2.3173 
   C  14    1.7320     2.2129     4.0666     5.1433     5.5410     3.0797 
   C  15    3.7833     4.7729     2.2127     6.0475     5.7397     1.0000 
   C  16    2.6457     3.2111     4.5318     6.1003     6.4392     3.1734 
   C  17    2.0000     1.9912     4.7523     5.0386     5.6008     4.0017 
   C  18    3.4641     3.8462     5.5302     6.8489     7.2724     4.1455 
   C  19    3.0072     3.7892     4.1566     6.4268     6.6131     2.5233 
   C  20    3.0000     2.9064     5.7123     5.9230     6.5417     4.8093 
   C  21    4.4034     4.8615     6.1699     7.8335     8.2083     4.5924 
   C  22    4.0487     4.8158     4.9577     7.4620     7.6220     3.1819 
   C  23    4.6476     5.2783     5.9198     8.1104     8.3663     4.1875 
   C  24    5.6215     6.4615     5.8913     8.9267     8.9641     4.0467 
   H  25    2.1069     2.2312     2.2909     1.8244     1.7914     3.4666 
   H  26    1.7186     2.7094     1.8043     4.4173     4.3840     1.0758 
   H  27    0.8499     1.8173     2.1598     3.7169     3.8433     1.9780 
   H  28    1.2206     0.6201     4.1066     3.6336     4.2523     3.9418 
   H  29    1.6145     0.6200     4.1597     2.8318     3.5589     4.3857 
   H  30    3.3808     4.0683     0.6200     3.9219     3.3457     2.4322 
   H  31    3.3808     4.2180     0.6200     4.6162     4.1379     1.7093 
   H  32    3.4370     2.8557     4.4140     0.6200     1.6185     5.5408 
   H  33    4.0759     3.6149     4.5306     0.6200     1.1534     5.8809 
   H  34    4.3799     4.1294     4.1557     1.1993     0.6200     5.7221 
   H  35    4.0876     4.0454     3.3693     1.6185     0.6200     5.0361 
   H  36    3.0368     4.0351     2.4674     5.8031     5.6748     0.6201 
   H  37    2.2597     3.2597     2.0723     5.0496     4.9823     0.6200 
   H  38    0.9341     1.9305     2.2523     3.9551     4.0850     1.8559 
   H  39    3.7726     4.7306     1.7347     5.6914     5.3051     1.1766 
   H  40    4.4007     5.3881     2.6115     6.5504     6.1810     1.6200 
   H  41    3.8939     4.8940     2.7481     6.4438     6.2059     1.1766 
   H  42    2.2901     3.2354     2.9475     5.5011     5.5720     1.4028 
   H  43    1.7733     1.4941     4.6614     4.5101     5.1305     4.1564 
   H  44    2.7519     3.6325     3.5635     6.0734     6.1846     1.9033 
   H  45    3.3533     3.0812     6.1648     6.0037     6.6956     5.3667 
   H  46    4.9112     5.2942     6.7784     8.3046     8.7213     5.2123 
   H  47    5.2588     5.8982     6.4119     8.7195     8.9583     4.6351 
   H  48    5.7537     6.6429     5.7094     8.9573     8.9253     3.8924 
   H  49    6.2343     7.0637     6.4775     9.5467     9.5814     4.6382 
   H  50    5.5558     6.3358     6.1307     8.9391     9.0453     4.2859 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    3.3014     4.0017     0.0000 
   C  16    1.7320     1.0000     3.9497     0.0000 
   C  17    1.7320     1.0000     4.9541     1.7320     0.0000 
   C  18    2.6457     1.7320     4.8698     1.0000     2.0000     0.0000 
   C  19    2.0074     1.7603     3.1326     1.0416     2.6799     1.7760 
   C  20    2.6457     1.7320     5.7147     2.0000     1.0000     1.7320 
   C  21    3.5081     2.6903     5.1581     1.7761     3.0416     1.0417 
   C  22    3.0489     2.7087     3.5377     1.8001     3.5321     2.0693 
   C  23    3.6691     3.0693     4.5791     2.0693     3.6766     1.8001 
   C  24    4.6381     4.4234     3.9699     3.5322     5.2642     3.6785 
   H  25    2.9540     3.8279     4.2317     4.6840     4.0363     5.5558 
   H  26    1.4051     2.3277     2.0648     2.7275     3.1371     3.7260 
   H  27    1.0242     2.0159     2.9586     2.7185     2.5985     3.6613 
   H  28    1.7621     1.8348     4.9417     2.8252     1.4189     3.3531 
   H  29    2.4563     2.7208     5.3685     3.7188     2.3119     4.2660 
   H  30    3.6478     4.6423     2.6602     5.1408     5.2838     6.1378 
   H  31    3.3990     4.3498     1.7906     4.6951     5.1152     5.6931 
   H  32    4.4363     5.0358     6.3576     6.0189     4.8134     6.7011 
   H  33    5.0608     5.7421     6.6146     6.7060     5.5976     7.4384 
   H  34    5.3087     6.1053     6.3387     7.0195     6.1129     7.8336 
   H  35    4.9356     5.8140     5.5769     6.6674     5.9659     7.5429 
   H  36    2.3754     2.9677     1.0812     2.8684     3.9436     3.7938 
   H  37    1.7050     2.4642     1.5967     2.6216     3.3817     3.6108 
   H  38    0.8500     1.8500     2.8502     2.5045     2.5045     3.4601 
   H  39    3.4485     4.2522     0.6200     4.3290     5.1585     5.2848 
   H  40    3.9156     4.5899     0.6201     4.4758     5.5530     5.3635 
   H  41    3.2672     3.8361     0.6200     3.6370     4.8213     4.5021 
   H  42    1.4158     1.8397     2.2084     1.7733     2.8292     2.7431 
   H  43    1.8397     1.4158     5.1405     2.2901     0.6201     2.6200 
   H  44    1.7865     1.8710     2.5419     1.4559     2.8620     2.3300 
   H  45    3.1408     2.2901     6.2906     2.6200     1.4158     2.2901 
   H  46    4.0533     3.1812     5.7720     2.3301     3.3913     1.4559 
   H  47    4.2751     3.6893     4.9295     2.6893     4.2806     2.3594 
   H  48    4.7979     4.7065     3.6693     3.8814     5.6006     4.1469 
   H  49    5.2475     4.9975     4.5026     4.0799     5.8090     4.1333 
   H  50    4.5576     4.2131     4.3388     3.2643     4.9823     3.2610 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.0415     0.0000 
   C  21    2.0693     2.6799     0.0000 
   C  22    1.0416     3.6766     1.8001     0.0000 
   C  23    1.8000     3.5321     1.0416     1.0416     0.0000 
   C  24    2.6864     5.3634     3.0659     1.7321     2.0246     0.0000 
   H  25    4.8219     5.0218     6.4593     5.8312     6.5803     7.1995 
   H  26    2.4335     4.0355     4.3882     3.3447     4.2307     4.5808 
   H  27    2.7699     3.5732     4.4855     3.7825     4.5357     5.2104 
   H  28    3.5337     2.2967     4.3859     4.5272     4.8880     6.2197 
   H  29    4.3636     3.1167     5.2993     5.3791     5.7867     7.0451 
   H  30    4.7765     6.2581     6.7885     5.5698     6.5372     6.4575 
   H  31    4.1883     6.0443     6.2447     4.8912     5.8926     5.6546 
   H  32    6.4417     5.6433     7.7106     7.4830     8.0644     9.0133 
   H  33    7.0455     6.4570     8.4307     8.0812     8.7234     9.5456 
   H  34    7.2195     7.0328     8.7832     8.2324     8.9648     9.5834 
   H  35    6.7487     6.9306     8.4434     7.7320     8.5290     8.9892 
   H  36    2.0783     4.6602     4.1324     2.6204     3.6453     3.4269 
   H  37    2.0952     4.1954     4.1409     2.8950     3.8474     4.0024 
   H  38    2.5285     3.4601     4.2648     3.5402     4.2977     4.9737 
   H  39    3.5964     5.9832     5.6523     4.0926     5.1304     4.5892 
   H  40    3.5992     6.2906     5.5705     3.8733     4.9092     4.0475 
   H  41    2.7315     5.5033     4.6938     3.0083     4.0477     3.3508 
   H  42    1.2093     3.5192     3.2444     2.0932     2.9906     3.4256 
   H  43    3.1710     1.4158     3.6616     4.0793     4.2811     5.8080 
   H  44    0.6200     3.3912     2.6893     1.4558     2.3593     2.8754 
   H  45    3.6616     0.6201     3.1710     4.2811     4.0793     5.9533 
   H  46    2.6893     2.8621     0.6200     2.3594     1.4559     3.4292 
   H  47    2.3593     4.0814     1.4559     1.4559     0.6201     1.8116 
   H  48    2.9462     5.7878     3.6180     2.1115     2.5842     0.6200 
   H  49    3.2791     5.8466     3.4149     2.2901     2.3879     0.6200 
   H  50    2.5538     4.9802     2.5452     1.5201     1.5127     0.6201 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.6347     0.0000 
   H  27    2.0520     0.9036     0.0000 
   H  28    2.8340     2.8934     2.0648     0.0000 
   H  29    2.4215     3.3098     2.4101     0.9134     0.0000 
   H  30    2.3644     2.4147     2.6861     4.5354     4.4847     0.0000 
   H  31    2.9109     2.0237     2.5739     4.5945     4.7160     0.8769 
   H  32    2.1428     4.6009     3.8247     3.3945     2.5268     4.3918 
   H  33    2.4153     5.0275     4.3362     4.1831     3.3445     4.3897 
   H  34    2.4017     5.0036     4.4511     4.7362     3.9858     3.8905 
   H  35    1.9875     4.4236     3.9953     4.6654     4.0378     3.0482 
   H  36    3.9913     1.4276     2.2998     4.1028     4.6513     3.0473 
   H  37    3.2551     0.6391     1.5034     3.3691     3.8723     2.6902 
   H  38    2.2937     0.7871     0.2424     2.1107     2.5382     2.8055 
   H  39    3.9044     2.0915     2.9241     4.9741     5.3007     2.1088 
   H  40    4.7502     2.6821     3.5720     5.5617     5.9808     2.9667 
   H  41    4.6194     2.2184     3.1185     4.9868     5.5058     3.2365 
   H  42    3.7907     1.2523     1.7854     3.1756     3.8524     3.5674 
   H  43    3.6604     3.1959     2.5129     0.8810     1.7275     5.1498 
   H  44    4.3971     1.8917     2.3627     3.4759     4.2355     4.1822 
   H  45    5.2782     4.5445     4.0073     2.4617     3.1721     6.6885 
   H  46    6.9911     4.9904     5.0486     4.7829     5.6919     7.3962 
   H  47    7.1694     4.7679     5.1199     5.5067     6.4063     7.0249 
   H  48    7.1899     4.5552     5.2617     6.4538     7.2424     6.2485 
   H  49    7.8186     5.1976     5.8302     6.8071     7.6425     7.0350 
   H  50    7.2623     4.6890     5.2325     6.0404     6.8981     6.7174 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    5.0310     0.0000 
   H  33    5.1268     0.8575     0.0000 
   H  34    4.7064     1.7391     1.0000     0.0000 
   H  35    3.8891     2.2379     1.7273     0.8957     0.0000 
   H  36    2.2958     6.0167     6.4045     6.2928     5.6289     0.0000 
   H  37    2.1053     5.2398     5.6574     5.6022     4.9870     0.7971 
   H  38    2.6197     4.0530     4.5747     4.6933     4.2317     2.1271 
   H  39    1.2321     6.0468     6.2363     5.8904     5.0967     1.5201 
   H  40    2.0946     6.8885     7.1023     6.7672     5.9720     1.6310 
   H  41    2.3797     6.7115     7.0274     6.8140     6.0824     0.8923 
   H  42    3.0015     5.6012     6.1200     6.1882     5.6516     1.1413 
   H  43    5.0847     4.2491     5.0515     5.6172     5.5328     4.1876 
   H  44    3.5739     6.1403     6.6934     6.7983     6.2799     1.4730 
   H  45    6.5307     5.6668     6.5039     7.1513     7.1251     5.2463 
   H  46    6.8617     8.1499     8.8930     9.2862     8.9783     4.7510 
   H  47    6.3443     8.6804     9.3336     9.5599     9.1068     4.0636 
   H  48    5.4151     9.0858     9.5723     9.5452     8.9077     3.2839 
   H  49    6.2193     9.6313    10.1656    10.2008     9.6013     4.0199 
   H  50    5.9494     8.9830     9.5591     9.6612     9.1123     3.6703 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.3377     0.0000 
   H  39    1.7880     2.8643     0.0000 
   H  40    2.2128     3.4684     0.8769     0.0000 
   H  41    1.6343     2.9685     1.2399     0.8768     0.0000 
   H  42    0.8966     1.5505     2.5566     2.7723     1.9968     0.0000 
   H  43    3.5446     2.4759     5.2750     5.7535     5.0786     3.1270 
   H  44    1.4928     2.1216     2.9853     3.0374     2.1862     0.6395 
   H  45    4.7489     3.9197     6.5354     6.8741     6.0991     4.1078 
   H  46    4.7572     4.8337     6.2706     6.1752     5.2992     3.8606 
   H  47    4.3453     4.8801     5.5064     5.2011     4.3645     3.5176 
   H  48    3.9435     5.0329     4.2869     3.6636     3.0526     3.4891 
   H  49    4.6145     5.5934     5.1224     4.5287     3.8829     4.0455 
   H  50    4.1541     4.9912     4.9511     4.4846     3.7291     3.4733 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    3.2669     0.0000 
   H  45    1.6200     4.0042     0.0000 
   H  46    4.0042     3.3093     3.2669     0.0000 
   H  47    4.8891     2.8788     4.6049     1.6658     0.0000 
   H  48    6.1143     3.0114     6.3904     4.0151     2.4222     0.0000 
   H  49    6.3666     3.4919     6.4223     3.6941     2.0287     0.8769 
   H  50    5.5541     2.8699     5.5509     2.8576     1.2104     1.2401 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.3856029724
   O   2   -0.4950905178
   N   3   -0.2963286762
   N   4   -0.2549532831
   C   5   -0.0343936145
   C   6   -0.0255651638
   C   7    0.0407659919
   C   8   -0.0314483149
   C   9    0.0023438465
   C  10   -0.0370069404
   C  11   -0.0004593610
   C  12   -0.0516481379
   C  13    0.0963047812
   C  14   -0.0069514743
   C  15   -0.0649770408
   C  16    0.0095063940
   C  17   -0.0373096089
   C  18    0.0715280238
   C  19   -0.0104353355
   C  20    0.0286117394
   C  21   -0.0322793831
   C  22    0.1207936517
   C  23   -0.0179136660
   C  24    0.0787865213
   H  25    0.0304734834
   H  26    0.0315697679
   H  27    0.0491321755
   H  28    0.0283981112
   H  29    0.0283981112
   H  30    0.0429390998
   H  31    0.0429390998
   H  32    0.0280320494
   H  33    0.0280320494
   H  34    0.0426683442
   H  35    0.0426683442
   H  36    0.0265778663
   H  37    0.0265778663
   H  38    0.0659388273
   H  39    0.0229865475
   H  40    0.0229865475
   H  41    0.0229865475
   H  42    0.2102998446
   H  43    0.0636379601
   H  44    0.0660675176
   H  45    0.0829655338
   H  46    0.0640018183
   H  47    0.0654655717
   H  48    0.0659931520
   H  49    0.0659931520
   H  50    0.0659931520


BOND ANGLES
  13    1   42   C3   O3   HO    120.002
  22    2   24  Car   O3   C3    120.006
   7    3    9   C3   N3   C3     91.678
   7    3   11   C3   N3   C3    140.821
   9    3   11   C3   N3   C3    127.501
  18    4   20  Car  Nar  Car    119.999
   6    5    8   C3   C3   C3     98.459
   6    5   10   C3   C3   C3    133.676
   6    5   25   C3   C3   HC     66.837
   8    5   10   C3   C3   C3    127.865
   8    5   25   C3   C3   HC    165.297
  10    5   25   C3   C3   HC     66.838
   5    6    9   C3   C3   C3     83.825
   5    6   12   C3   C3   C3    141.175
   5    6   26   C3   C3   HC     70.587
   9    6   12   C3   C3   C3    135.000
   9    6   26   C3   C3   HC    154.411
  12    6   26   C3   C3   HC     70.589
   3    7    8   N3   C3   C3     91.678
   3    7   13   N3   C3   C3    133.321
   3    7   27   N3   C3   HC     66.658
   8    7   13   C3   C3   C3    135.001
   8    7   27   C3   C3   HC    158.336
  13    7   27   C3   C3   HC     66.663
   5    8    7   C3   C3   C3     75.367
   5    8   28   C3   C3   HC    170.240
   5    8   29   C3   C3   HC     94.883
   7    8   28   C3   C3   HC     94.873
   7    8   29   C3   C3   HC    170.249
  28    8   29   HC   C3   HC     94.878
   3    9    6   N3   C3   C3     90.001
   3    9   30   N3   C3   HC     89.996
   3    9   31   N3   C3   HC    179.974
   6    9   30   C3   C3   HC    179.974
   6    9   31   C3   C3   HC     90.003
  30    9   31   HC   C3   HC     90.000
   5   10   11   C3   C3   C3     97.500
   5   10   32   C3   C3   HC     87.497
   5   10   33   C3   C3   HC    174.998
  11   10   32   C3   C3   HC    175.003
  11   10   33   C3   C3   HC     87.503
  32   10   33   HC   C3   HC     87.501
   3   11   10   N3   C3   C3     82.500
   3   11   34   N3   C3   HC    174.998
   3   11   35   N3   C3   HC     92.503
  10   11   34   C3   C3   HC     92.497
  10   11   35   C3   C3   HC    175.003
  34   11   35   HC   C3   HC     92.499
   6   12   15   C3   C3   C3    119.999
   6   12   36   C3   C3   HC    160.003
   6   12   37   C3   C3   HC     80.006
  15   12   36   C3   C3   HC     79.999
  15   12   37   C3   C3   HC    159.996
  36   12   37   HC   C3   HC     79.997
   1   13    7   O3   C3   C3    119.999
   1   13   14   O3   C3  Car    120.001
   1   13   38   O3   C3   HC     59.999
   7   13   14   C3   C3  Car    120.001
   7   13   38   C3   C3   HC     59.999
  14   13   38  Car   C3   HC    179.974
  13   14   16   C3  Car  Car    120.001
  13   14   17   C3  Car  Car    120.001
  16   14   17  Car  Car  Car    119.999
  12   15   39   C3   C3   HC     89.999
  12   15   40   C3   C3   HC    179.974
  12   15   41   C3   C3   HC     90.001
  39   15   40   HC   C3   HC     90.005
  39   15   41   HC   C3   HC    179.974
  40   15   41   HC   C3   HC     89.995
  14   16   18  Car  Car  Car    120.001
  14   16   19  Car  Car  Car    119.120
  18   16   19  Car  Car  Car    120.879
  14   17   20  Car  Car  Car    120.001
  14   17   43  Car  Car   HC    120.002
  20   17   43  Car  Car   HC    119.997
   4   18   16  Nar  Car  Car    120.001
   4   18   21  Nar  Car  Car    119.116
  16   18   21  Car  Car  Car    120.884
  16   19   22  Car  Car  Car    119.563
  16   19   44  Car  Car   HC    120.214
  22   19   44  Car  Car   HC    120.223
   4   20   17  Nar  Car  Car    120.001
   4   20   45  Nar  Car   HC    120.002
  17   20   45  Car  Car   HC    119.997
  18   21   23  Car  Car  Car    119.554
  18   21   46  Car  Car   HC    120.218
  23   21   46  Car  Car   HC    120.228
   2   22   19   O3  Car  Car    120.223
   2   22   23   O3  Car  Car    120.219
  19   22   23  Car  Car  Car    119.558
  21   23   22  Car  Car  Car    119.563
  21   23   47  Car  Car   HC    120.217
  22   23   47  Car  Car   HC    120.221
   2   24   48   O3   C3   HC     90.003
   2   24   49   O3   C3   HC    179.974
   2   24   50   O3   C3   HC     89.993
  48   24   49   HC   C3   HC     90.008
  48   24   50   HC   C3   HC    179.974
  49   24   50   HC   C3   HC     89.995


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


CHIRAL ATOMS
  19   22   23   47    179.974
  19   22   23   47    179.974
  19   22   23   47    179.974
  19   22   23   47    179.974
  19   22   23   47    179.974