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Cinacalcet hydrochloride
Cinacalcet hydrochloride ID: API-23415
CAS:364782-34-3
Supplier:APIchem

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SMILES:Cl.FC(F)(F)c1cc(CCCN[C@@H](c2c3c(ccc2)cccc3)C)ccc1	ChemMol.com
FORMULA: C22H23ClF3N
MASS: 393.8729
EXACT MASS: 393.1471121
INTERATOMIC DISTANCES

             Cl   1      F   2      F   3      F   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2   10.0556     0.0000 
   F   3   10.5036     1.4142     0.0000 
   F   4    8.6949     1.4142     2.0000     0.0000 
   N   5    6.2473     7.0000     6.5723     5.7274     0.0000 
   C   6    5.5603     7.8102     7.4785     6.4863     1.0001     0.0000 
   C   7    6.0975     6.0827     5.7616     4.7753     1.0000     1.7321 
   C   8    5.9805     8.7178     8.3023     7.4210     1.7321     1.0000 
   C   9    6.9491     5.2915     4.8439     4.0664     1.7320     2.6458 
   C  10    7.0314     4.3589     4.0576     3.0880     2.6457     3.4641 
   C  11    5.5368     9.5394     9.2011     8.2061     2.6458     1.7320 
   C  12    4.5779     7.8102     7.6590     6.4296     1.7321     1.0000 
   C  13    6.2052    10.4403    10.0329     9.1291     3.4641     2.6457 
   C  14    6.9805     8.8882     8.3184     7.6684     2.0000     1.7321 
   C  15    7.9719     3.6055     3.1196     2.5036     3.4641     4.3589 
   C  16    4.5056     9.5256     9.3410     8.1460     3.0072     2.0072 
   C  17    7.1739    10.5830    10.0463     9.3312     3.6056     3.0000 
   C  18    7.5217     9.8488     9.2301     8.6489     3.0000     2.6458 
   C  19    8.2281     2.6457     2.3942     1.5060     4.3589     5.1962 
   C  20    6.0451    11.3131    10.9711     9.9734     4.4034     3.5081 
   C  21    8.7471     4.0000     3.1623     3.1623     3.6055     4.5826 
   C  22    4.2534    10.4630    10.3333     9.0695     4.0488     3.0489 
   C  23    9.2094     2.0000     1.4142     1.4142     5.1961     6.0828 
   C  24    5.1251    11.3236    11.1105     9.9460     4.6477     3.6691 
   C  25    9.6759     3.6056     2.5036     3.1197     4.5826     5.5678 
   C  26    9.8881     2.6458     1.5060     2.3942     5.2915     6.2450 
   C  27    9.5898     1.0000     1.0000     1.0000     6.0827     6.9282 
   H  28    5.3773     7.2598     6.9909     5.9174     0.8744     0.6200 
   H  29    5.8727     5.6637     5.4647     4.3154     1.5967     2.1829 
   H  30    5.4979     6.4608     6.2404     5.1097     1.0812     1.4155 
   H  31    7.1786     5.7858     5.2298     4.6120     1.4155     2.4059 
   H  32    7.5615     5.0192     4.4329     3.8942     2.1829     3.1513 
   H  33    6.8431     7.1151     6.5671     5.9061     0.6200     1.4158 
   H  34    6.9376     3.9317     3.8094     2.5952     3.1512     3.8917 
   H  35    6.4115     4.7287     4.5641     3.3853     2.4059     3.1021 
   H  36    4.7444     7.1916     7.0593     5.8098     1.5201     1.1766 
   H  37    3.9732     7.8742     7.8331     6.4722     2.2901     1.6199 
   H  38    4.4915     8.4290     8.2617     7.0494     2.1115     1.1766 
   H  39    7.3157     8.4454     7.8145     7.2679     1.7732     1.8397 
   H  40    4.1414     9.0095     8.8834     7.6188     2.7520     1.7865 
   H  41    7.6129    11.1707    10.6053     9.9306     4.2101     3.6200 
   H  42    8.1385    10.0242     9.3267     8.8737     3.3533     3.1408 
   H  43    7.8289     2.6008     2.6814     1.2564     4.4726     5.2330 
   H  44    6.5670    11.8632    11.4831    10.5353     4.9111     4.0532 
   H  45    8.6926     4.6200     3.7556     3.7556     3.2069     4.2029 
   H  46    3.6903    10.5420    10.4944     9.1361     4.3962     3.4078 
   H  47    5.1666    11.8793    11.6955    10.4939     5.2588     4.2751 
   H  48   10.1628     4.0601     2.8388     3.6974     4.8212     5.8193 
   H  49   10.4884     2.6009     1.2564     2.6815     5.8808     6.8429 
   H  50    1.0000    10.9305    11.4318     9.5898     7.2246     6.5077 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     3.4641     0.0000 
   C  10    1.7320     4.3589     1.0000     0.0000 
   C  11    3.4641     1.0000     4.3589     5.1962     0.0000 
   C  12    2.0000     1.7320     3.0000     3.6056     2.0000     0.0000 
   C  13    4.3589     1.7320     5.1962     6.0828     1.0000     3.0000 
   C  14    3.0000     1.0001     3.6055     4.5826     1.7321     2.6458 
   C  15    2.6457     5.1962     1.7320     1.0000     6.0828     4.5826 
   C  16    3.6019     1.7602     4.5812     5.2837     1.0416     1.7164 
   C  17    4.5826     2.0000     5.2915     6.2450     1.7320     3.6055 
   C  18    4.0000     1.7321     4.5826     5.5678     2.0000     3.4641 
   C  19    3.4641     6.0828     2.6457     1.7320     6.9282     5.2915 
   C  20    5.2402     2.6902     6.1272     6.9722     1.7761     3.6460 
   C  21    2.9999     5.2915     2.0000     1.7320     6.2450     5.0000 
   C  22    4.6208     2.7087     5.6079     6.2775     1.8001     2.6753 
   C  23    4.3589     6.9282     3.4641     2.6457     7.8102     6.2450 
   C  24    5.3519     3.0693     6.3072     7.0585     2.0693     3.5164 
   C  25    4.0000     6.2450     3.0000     2.6458     7.2111     6.0000 
   C  26    4.5826     7.0000     3.6056     3.0000     7.9373     6.5575 
   C  27    5.1961     7.8102     4.3589     3.4641     8.6602     7.0000 
   H  28    1.2347     1.6200     2.2146     2.9436     2.2901     0.8743 
   H  29    0.6200     3.1512     1.0813     1.4156     3.8917     2.1943 
   H  30    0.6200     2.4059     1.5968     2.1829     3.1021     1.4332 
   H  31    1.0812     3.1022     0.6200     1.5967     4.0507     2.9561 
   H  32    1.5968     3.8918     0.6200     1.0812     4.8282     3.5889 
   H  33    1.4158     1.8397     1.8397     2.8292     2.8292     2.2901 
   H  34    2.1828     4.8281     1.5967     0.6200     5.6148     3.8981 
   H  35    1.4155     4.0506     1.0812     0.6200     4.8210     3.1102 
   H  36    1.4956     2.1114     2.4825     3.0148     2.5558     0.6200 
   H  37    2.3716     2.2900     3.3533     3.8242     2.3716     0.6200 
   H  38    2.5558     1.5200     3.5505     4.2047     1.4956     0.6200 
   H  39    2.7431     1.4158     3.2069     4.2029     2.2901     2.8292 
   H  40    3.2038     1.8710     4.2006     4.8308     1.4559     1.2252 
   H  41    5.1927     2.6200     5.8809     6.8428     2.2901     4.2100 
   H  42    4.3433     2.2901     4.8212     5.8193     2.6200     4.0130 
   H  43    3.5191     6.1648     2.8292     1.8397     6.9559     5.2100 
   H  44    5.7817     3.1811     6.6422     7.5119     2.3300     4.2482 
   H  45    2.7430     4.8399     1.7732     1.8396     5.8141     4.7206 
   H  46    4.8642     3.2061     5.8628     6.4581     2.3593     2.8696 
   H  47    5.9431     3.6892     6.9065     7.6397     2.6893     4.0699 
   H  48    4.3433     6.4222     3.3533     3.1408     7.4071     6.3328 
   H  49    5.1927     7.5792     4.2100     3.6200     8.5255     7.1725 
   H  50    7.0954     6.8702     7.9491     8.0211     6.3527     5.5370 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    6.9282     5.2915     0.0000 
   C  16    1.7761     2.6799     6.2395     0.0000 
   C  17    1.0000     1.7321     7.0000     2.6902     0.0000 
   C  18    1.7321     1.0000     6.2450     3.0416     1.0001     0.0000 
   C  19    7.8102     6.2450     1.0000     6.9901     7.9373     7.2111 
   C  20    1.0416     3.0416     7.8546     2.0694     1.7602     2.6799 
   C  21    7.0000     5.1961     1.0000     6.5585     6.9282     6.0827 
   C  22    2.0693     3.5322     7.2459     1.0417     3.0693     3.6767 
   C  23    8.6602     7.0000     1.7320     7.9294     8.7178     7.9372 
   C  24    1.8001     3.6767     7.9975     1.8002     2.7087     3.5322 
   C  25    7.9373     6.0828     1.7321     7.5517     7.8103     6.9282 
   C  26    8.7178     6.9282     2.0000     8.1828     8.6603     7.8102 
   C  27    9.5394     7.9372     2.6457     8.7066     9.6437     8.8882 
   H  28    3.2380     2.2901     3.8787     2.3686     3.6200     3.2380 
   H  29    4.8281     3.5889     2.4059     3.8880     5.1245     4.5875 
   H  30    4.0506     2.9561     3.1512     3.1016     4.3997     3.9399 
   H  31    4.8211     3.1102     2.1829     4.4042     4.8263     4.0630 
   H  32    5.6149     3.8982     1.4155     5.1259     5.6193     4.8385 
   H  33    3.5192     1.7732     3.5191     3.3673     3.4849     2.7431 
   H  34    6.5338     5.1245     1.0813     5.6072     6.7558     6.1176 
   H  35    5.7469     4.3997     1.5968     4.8149     5.9981     5.3983 
   H  36    3.5505     2.9083     4.0019     2.3363     4.0750     3.8121 
   H  37    3.3533     3.2380     4.8212     1.8108     4.0601     4.0130 
   H  38    2.4825     2.5121     5.1724     1.0968     3.1879     3.1995 
   H  39    2.6200     0.6200     4.8399     3.1709     2.2901     1.4158 
   H  40    2.3300     2.8621     5.8067     0.6199     3.1811     3.3913 
   H  41    1.4158     2.2901     7.5792     3.1851     0.6200     1.4158 
   H  42    2.2901     1.4158     6.4222     3.6615     1.4158     0.6200 
   H  43    7.8743     6.4222     1.4158     6.9249     8.0774     7.4070 
   H  44    1.4559     3.3913     8.3737     2.6893     1.8710     2.8621 
   H  45    6.5241     4.6695     1.4158     6.2033     6.3988     5.5285 
   H  46    2.6893     4.0814     7.4444     1.4559     3.6892     4.2806 
   H  47    2.3593     4.2806     8.5874     2.3594     3.2061     4.0814 
   H  48    8.0774     6.1647     2.2901     7.8220     7.8743     6.9559 
   H  49    9.2900     7.4716     2.6200     8.7904     9.2024     8.3333 
   H  50    6.9431     7.8672     8.9544     5.3117     7.9308     8.3512 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    8.7042     0.0000 
   C  21    1.7320     7.9817     0.0000 
   C  22    7.9663     1.8002     7.5922     0.0000 
   C  23    1.0000     9.5837     2.0000     8.9195     0.0000 
   C  24    8.7751     1.0417     8.2497     1.0416     9.7026     0.0000 
   C  25    2.0000     8.9326     1.0001     8.5872     1.7321     9.2302 
   C  26    1.7321     9.6882     1.7321     9.2031     1.0001     9.9115 
   C  27    1.7320    10.4363     3.0000     9.6704     1.0000    10.4968 
   H  28    4.6695     4.0564     4.2029     3.3933     5.5843     4.1197 
   H  29    3.1022     5.6581     2.9561     4.8692     4.0507     5.6757 
   H  30    3.8917     4.8642     3.5888     4.0964     4.8281     4.8834 
   H  31    3.1512     5.7914     2.1943     5.4446     3.8917     6.0632 
   H  32    2.4059     6.5784     1.4331     6.1606     3.1021     6.8198 
   H  33    4.4726     4.5169     3.4849     4.3981     5.2330     4.8893 
   H  34    1.4156     7.3856     2.0295     6.5684     2.4059     7.4010 
   H  35    2.1829     6.5903     2.3451     5.7840     3.1512     6.6066 
   H  36    4.6842     4.2459     4.4738     3.2837     5.6451     4.1363 
   H  37    5.4428     3.8612     5.3370     2.6145     6.4221     3.5623 
   H  38    5.9015     3.0541     5.5456     2.0737     6.8484     2.8965 
   H  39    5.8142     3.6615     4.6695     4.0793     6.5241     4.2811 
   H  40    6.5122     2.6893     6.1974     1.4558     7.4692     2.3593 
   H  41    8.5255     1.8547     7.4716     3.4191     9.2900     2.8837 
   H  42    7.4070     3.1709     6.1648     4.2811     8.0774     4.0793 
   H  43    0.6200     8.7258     2.2900     7.8677     1.4157     8.7228 
   H  44    9.2427     0.6199     8.4558     2.3593    10.1054     1.4558 
   H  45    2.2901     7.5239     0.6200     7.2437     2.6200     7.8483 
   H  46    8.1089     2.3594     7.8611     0.6200     9.0811     1.4558 
   H  47    9.3493     1.4559     8.8575     1.4558    10.2853     0.6200 
   H  48    2.6200     9.0920     1.4158     8.8628     2.2901     9.4531 
   H  49    2.2901    10.2692     2.2901     9.8133     1.4158    10.5113 
   H  50    9.1832     6.6676     9.7402     4.9186    10.1575     5.6893 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   C  27    2.6458     1.7321     0.0000 
   H  28    5.2005     5.8142     6.3988     0.0000 
   H  29    3.9400     4.3998     4.8211     1.6022     0.0000 
   H  30    4.5875     5.1245     5.6148     0.8135     0.7971     0.0000 
   H  31    3.1671     3.8982     4.8281     2.1013     1.4515     1.6888 
   H  32    2.4267     3.1102     4.0506     2.7752     1.6889     2.2064 
   H  33    4.4187     5.2100     6.1648     1.4674     2.0354     1.6620 
   H  34    2.8114     2.9562     3.1022     3.3298     1.7320     2.5291 
   H  35    3.2657     3.5889     3.8917     2.5340     0.9350     1.7320 
   H  36    5.4719     5.9890     6.3870     0.6949     1.5992     0.8859 
   H  37    6.3328     6.8180     7.1150     1.4157     2.4187     1.7577 
   H  38    6.5443     7.1345     7.6141     1.3470     2.8002     2.0228 
   H  39    5.5285     6.3988     7.4796     2.2901     3.3572     2.8258 
   H  40    7.1965     7.7769     8.2146     2.0011     3.4188     2.6557 
   H  41    8.3334     9.2024    10.2247     4.2400     5.7400     5.0188 
   H  42    6.9559     7.8743     9.0479     3.7058     4.9496     4.3562 
   H  43    2.6200     2.2901     1.8396     4.6695     3.0690     3.8654 
   H  44    9.3910    10.1735    10.9739     4.6200     6.2216     5.4318 
   H  45    1.4158     2.2901     3.6200     3.8856     2.8258     3.3572 
   H  46    8.8607     9.4258     9.7878     3.6667     5.0425     4.3015 
   H  47    9.8405    10.5119    11.0658     4.7089     6.2473     5.4594 
   H  48    0.6200     1.4158     3.1408     5.5040     4.3562     4.9496 
   H  49    1.4158     0.6200     1.8397     6.4222     5.0189     5.7400 
   H  50   10.6638    10.8567    10.5036     6.3520     6.8724     6.4940 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.3414     2.1356     0.0000 
   H  34    2.2063     1.6888     3.3946     0.0000 
   H  35    1.6888     1.4515     2.7169     0.7971     0.0000 
   H  36    2.5289     3.0902     2.1342     3.2849     2.5013     0.0000 
   H  37    3.4017     3.9640     2.8736     4.0287     3.2724     0.8768 
   H  38    3.4424     4.1207     2.5890     4.5132     3.7227     1.2399 
   H  39    2.6630     3.4290     1.3800     4.7740     4.0920     2.9659 
   H  40    4.0957     4.7740     3.2009     5.1128     4.3295     1.8284 
   H  41    5.3995     6.1883     4.0601     7.3612     6.6082     4.6900 
   H  42    4.2619     5.0067     3.0000     6.3937     5.7092     4.3170 
   H  43    3.3946     2.7169     4.6667     1.3414     2.1356     4.5920 
   H  44    6.2763     7.0695     4.9739     7.9428     7.1501     4.8417 
   H  45    1.7992     1.1540     3.0074     2.2860     2.3980     4.2385 
   H  46    5.7584     6.4393     4.8005     6.6973     5.9303     3.4434 
   H  47    6.6742     7.4263     5.5083     7.9657     7.1741     4.6878 
   H  48    3.4185     2.7466     4.5826     3.3700     3.7574     5.8349 
   H  49    4.4781     3.6980     5.7745     3.5651     4.2080     6.6065 
   H  50    8.1764     8.5613     7.8145     7.9123     7.4016     5.7298 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    3.4457     2.8250     0.0000 
   H  40    1.2072     0.6541     3.2669     0.0000 
   H  41    4.6468     3.7712     2.8059     3.7142     0.0000 
   H  42    4.5801     3.7870     1.6200     4.0042     1.6200     0.0000 
   H  43    5.2915     5.8285     6.0360     6.4129     8.6783     7.6484 
   H  44    4.4783     3.6634     4.0042     3.3092     1.7531     3.2669 
   H  45    5.1140     5.2318     4.1223     5.8859     6.9282     5.5843 
   H  46    2.6729     2.3197     4.6048     1.6657     4.0333     4.8890 
   H  47    4.0628     3.4527     4.8890     2.8787     3.2970     4.6048 
   H  48    6.7065     6.8507     5.5843     7.5048     8.3705     6.9282 
   H  49    7.4373     7.7467     6.9282     8.3905     9.7341     8.3704 
   H  50    4.9411     5.4088     8.2316     5.0078     8.3300     8.9708 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    9.2842     0.0000 
   H  45    2.8059     7.9770     0.0000 
   H  46    7.9639     2.8787     7.5508     0.0000 
   H  47    9.2797     1.6657     8.4621     1.6658     0.0000 
   H  48    3.2400     9.5222     1.6200     9.1701    10.0688     0.0000 
   H  49    2.8059    10.7458     2.8059    10.0415    11.1139     1.6200 
   H  50    8.7663     7.1451     9.6914     4.3184     5.6324    11.1557 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50   11.4531     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   F   2   -0.1659025921
   F   3   -0.1659025921
   F   4   -0.1659025921
   N   5   -0.3095144573
   C   6    0.0305977916
   C   7   -0.0032735888
   C   8   -0.0230563024
   C   9   -0.0364324854
   C  10   -0.0265186183
   C  11   -0.0132265305
   C  12   -0.0455249161
   C  13   -0.0175732193
   C  14   -0.0564941532
   C  15   -0.0467856882
   C  16   -0.0537197655
   C  17   -0.0540119800
   C  18   -0.0608600822
   C  19   -0.0469340424
   C  20   -0.0540208346
   C  21   -0.0585488114
   C  22   -0.0611575571
   C  23    0.0550672546
   C  24   -0.0611663369
   C  25   -0.0609716973
   C  26   -0.0501021876
   C  27    0.4174292464
   H  28    0.0507329985
   H  29    0.0424244815
   H  30    0.0424244815
   H  31    0.0280610688
   H  32    0.0280610688
   H  33    0.1224986896
   H  34    0.0313571453
   H  35    0.0313571453
   H  36    0.0247912626
   H  37    0.0247912626
   H  38    0.0247912626
   H  39    0.0620970416
   H  40    0.0623707644
   H  41    0.0623619160
   H  42    0.0617852151
   H  43    0.0625750957
   H  44    0.0623618115
   H  45    0.0620290183
   H  46    0.0617764004
   H  47    0.0617762953
   H  48    0.0617781256
   H  49    0.0623041876
   H  50    0.1453996612


BOND ANGLES
   6    5    7   C3   N3   C3    119.998
   6    5   33   C3   N3   HC    120.000
   7    5   33   C3   N3   HC    120.002
   5    6    8   N3   C3  Car    119.998
   5    6   12   N3   C3   C3    120.001
   5    6   28   N3   C3   HC     60.002
   8    6   12  Car   C3   C3    120.001
   8    6   28  Car   C3   HC    179.974
  12    6   28   C3   C3   HC     59.999
   5    7    9   N3   C3   C3    120.001
   5    7   29   N3   C3   HC    159.996
   5    7   30   N3   C3   HC     79.997
   9    7   29   C3   C3   HC     80.004
   9    7   30   C3   C3   HC    160.002
  29    7   30   HC   C3   HC     79.999
   6    8   11   C3  Car  Car    120.001
   6    8   14   C3  Car  Car    119.998
  11    8   14  Car  Car  Car    120.001
   7    9   10   C3   C3   C3    120.001
   7    9   31   C3   C3   HC     79.995
   7    9   32   C3   C3   HC    160.002
  10    9   31   C3   C3   HC    160.004
  10    9   32   C3   C3   HC     79.997
  31    9   32   HC   C3   HC     80.007
   9   10   15   C3   C3  Car    120.001
   9   10   34   C3   C3   HC    159.996
   9   10   35   C3   C3   HC     79.997
  15   10   34  Car   C3   HC     80.004
  15   10   35  Car   C3   HC    160.002
  34   10   35   HC   C3   HC     79.999
   8   11   13  Car  Car  Car    120.001
   8   11   16  Car  Car  Car    119.113
  13   11   16  Car  Car  Car    120.886
   6   12   36   C3   C3   HC     89.999
   6   12   37   C3   C3   HC    179.974
   6   12   38   C3   C3   HC     90.001
  36   12   37   HC   C3   HC     90.000
  36   12   38   HC   C3   HC    179.974
  37   12   38   HC   C3   HC     90.000
  11   13   17  Car  Car  Car    120.001
  11   13   20  Car  Car  Car    120.886
  17   13   20  Car  Car  Car    119.113
   8   14   18  Car  Car  Car    119.998
   8   14   39  Car  Car   HC    120.000
  18   14   39  Car  Car   HC    120.002
  10   15   19   C3  Car  Car    120.001
  10   15   21   C3  Car  Car    119.999
  19   15   21  Car  Car  Car    120.001
  11   16   22  Car  Car  Car    119.554
  11   16   40  Car  Car   HC    120.230
  22   16   40  Car  Car   HC    120.216
  13   17   18  Car  Car  Car    120.001
  13   17   41  Car  Car   HC    120.001
  18   17   41  Car  Car   HC    119.998
  14   18   17  Car  Car  Car    119.998
  14   18   42  Car  Car   HC    120.002
  17   18   42  Car  Car   HC    120.000
  15   19   23  Car  Car  Car    120.001
  15   19   43  Car  Car   HC    120.002
  23   19   43  Car  Car   HC    119.998
  13   20   24  Car  Car  Car    119.554
  13   20   44  Car  Car   HC    120.230
  24   20   44  Car  Car   HC    120.216
  15   21   25  Car  Car  Car    120.001
  15   21   45  Car  Car   HC    120.001
  25   21   45  Car  Car   HC    119.998
  16   22   24  Car  Car  Car    119.560
  16   22   46  Car  Car   HC    120.215
  24   22   46  Car  Car   HC    120.225
  19   23   26  Car  Car  Car    120.001
  19   23   27  Car  Car   C3    120.001
  26   23   27  Car  Car   C3    119.998
  20   24   22  Car  Car  Car    119.560
  20   24   47  Car  Car   HC    120.215
  22   24   47  Car  Car   HC    120.225
  21   25   26  Car  Car  Car    119.998
  21   25   48  Car  Car   HC    120.000
  26   25   48  Car  Car   HC    120.002
  23   26   25  Car  Car  Car    119.998
  23   26   49  Car  Car   HC    120.000
  25   26   49  Car  Car   HC    120.002
   2   27    3    F   C3    F     90.000
   2   27    4    F   C3    F     90.000
   2   27   23    F   C3  Car    179.974
   3   27    4    F   C3    F    179.974
   3   27   23    F   C3  Car     90.000
   4   27   23    F   C3  Car     90.000


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


CHIRAL ATOMS
  48   25   26   49      0.026