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Nateglinide
Nateglinide ID: API-28705
CAS:105816-04-4
Supplier:APIchem

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SMILES:O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(CC1)C(C)C	ChemMol.com
FORMULA: C19H27NO3
MASS: 317.4226
EXACT MASS: 317.1990937
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.0000     0.0000 
   O   3    2.6458     1.7321     0.0000 
   N   4    1.7321     2.0000     2.6457     0.0000 
   C   5    3.6056     4.5826     6.0000     3.6055     0.0000 
   C   6    3.4641     4.3589     5.5678     3.0000     1.0000     0.0000 
   C   7    3.0000     4.0000     5.5678     3.4641     1.0001     1.7321 
   C   8    1.7321     2.6458     4.0000     1.7320     2.0000     1.7320 
   C   9    2.6458     3.4641     4.5826     2.0000     1.7320     1.0000 
   C  10    2.0000     3.0000     4.5826     2.6458     1.7321     2.0000 
   C  11    4.5826     5.5678     7.0000     4.5826     1.0000     1.7320 
   C  12    1.0001     1.7321     3.0000     1.0000     3.0000     2.6457 
   C  13    5.0000     6.0000     7.5498     5.2915     1.7321     2.6458 
   C  14    5.2915     6.2450     7.5498     5.0000     1.7320     2.0000 
   C  15    2.0000     1.7321     1.7320     1.0000     4.5826     4.0000 
   C  16    3.0000     2.6458     2.0000     1.7320     5.2915     4.5826 
   C  17    1.7321     1.0001     1.0000     1.7320     5.0000     4.5826 
   C  18    3.6056     3.0000     1.7320     2.6457     6.2450     5.5678 
   C  19    3.4641     2.6458     1.0000     3.0000     6.5574     6.0000 
   C  20    4.5826     4.0000     2.6457     3.4641     7.0000     6.2450 
   C  21    4.3589     3.4641     1.7320     4.0000     7.5498     7.0000 
   C  22    5.2915     4.5826     2.9999     4.3589     7.9372     7.2111 
   C  23    5.1962     4.3589     2.6457     4.5826     8.1853     7.5498 
   H  24    4.0601     5.0104     6.3328     3.8242     0.6200     0.8743 
   H  25    4.0761     4.9779     6.1774     3.5889     1.0812     0.6200 
   H  26    3.7220     4.5429     5.5908     2.9561     1.5968     0.6200 
   H  27    2.9560     3.9399     5.5908     3.7220     1.5968     2.3451 
   H  28    3.5889     4.5875     6.1774     4.0761     1.0813     2.0295 
   H  29    1.8397     2.6009     3.7289     1.2347     2.3716     1.8397 
   H  30    1.4332     2.4267     4.0630     2.4059     2.3451     2.5068 
   H  31    2.1943     3.1671     4.8385     3.1512     2.0295     2.5068 
   H  32    3.1513     3.8918     4.8385     2.1944     2.0295     1.0812 
   H  33    2.4059     3.1022     4.0630     1.4332     2.3451     1.5967 
   H  34    5.1927     6.1810     7.6200     5.1927     1.6200     2.2901 
   H  35    5.7166     6.6898     8.0561     5.5456     2.1114     2.5558 
   H  36    5.7745     6.7056     7.9350     5.3371     2.2900     2.3716 
   H  37    4.9081     5.8323     7.0617     4.4739     1.5200     1.4956 
   H  38    4.4739     5.4719     7.0617     4.9081     1.5201     2.5121 
   H  39    5.3371     6.3328     7.9350     5.7745     2.2901     3.2380 
   H  40    5.5456     6.5442     8.0561     5.7166     2.1114     2.9083 
   H  41    2.2901     2.6200     3.1407     0.6200     3.4849     2.7431 
   H  42    2.3716     2.2901     2.2900     0.8743     4.4186     3.7289 
   H  43    2.9562     2.8114     2.5068     1.4156     4.8263     4.0630 
   H  44    3.5889     3.2657     2.5068     2.1829     5.6193     4.8385 
   H  45    2.9435     2.0699     0.3799     2.7431     6.1987     5.7153 
   H  46    4.8213     4.3434     3.1408     3.5192     6.9386     6.1257 
   H  47    1.4158     0.6200     1.8397     2.6200     5.0104     4.8708 
   H  48    4.4726     3.5191     1.8397     4.3433     7.8169     7.3297 
   H  49    5.8809     5.1928     3.6200     4.8708     8.4157     7.6540 
   H  50    5.7415     4.8708     3.1407     5.1927     8.7923     8.1660 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0001     1.7321     0.0000 
   C  11    1.7321     3.0000     2.6457     2.6458     0.0000 
   C  12    2.6458     1.0000     1.7320     1.7321     4.0000     0.0000 
   C  13    2.0000     3.6056     3.4641     3.0000     1.0001     4.5826 
   C  14    2.6458     3.6055     3.0000     3.4641     1.0000     4.5826 
   C  15    4.3589     2.6457     3.0000     3.4641     5.5678     1.7320 
   C  16    5.1962     3.4641     3.6055     4.3589     6.2450     2.6457 
   C  17    4.5826     3.0000     3.6055     3.6056     6.0000     2.0000 
   C  18    6.0828     4.3589     4.5826     5.1962     7.2111     3.4641 
   C  19    6.2450     4.5826     5.0000     5.2915     7.5498     3.6055 
   C  20    6.9282     5.1961     5.2915     6.0828     7.9372     4.3589 
   C  21    7.2111     5.5678     6.0000     6.2450     8.5440     4.5826 
   C  22    7.8102     6.0827     6.2450     6.9282     8.8882     5.1961 
   C  23    7.9373     6.2450     6.5574     7.0000     9.1651     5.2915 
   H  24    1.6200     2.3716     1.8397     2.2901     0.8743     3.3533 
   H  25    2.0295     2.3451     1.5967     2.5068     1.4155     3.2657 
   H  26    2.3452     2.0295     1.0812     2.5069     2.1829     2.8113 
   H  27    0.6199     2.0295     2.5068     1.0812     2.1829     2.8113 
   H  28    0.6200     2.3451     2.5068     1.5967     1.4156     3.2657 
   H  29    2.2901     0.6200     0.8743     1.6200     3.3533     0.8743 
   H  30    1.5967     1.0813     2.0295     0.6200     3.2657     1.4156 
   H  31    1.0812     1.5968     2.3451     0.6199     2.8113     2.1829 
   H  32    2.5069     1.5968     0.6200     2.3452     2.8113     2.1829 
   H  33    2.5068     1.0812     0.6200     2.0295     3.2657     1.4155 
   H  34    2.2901     3.6200     3.2380     3.2380     0.6200     4.6200 
   H  35    2.9083     4.0750     3.5505     3.8121     1.1766     5.0675 
   H  36    3.2380     4.0601     3.3533     4.0130     1.6199     5.0104 
   H  37    2.5121     3.1879     2.4825     3.1995     1.1766     4.1339 
   H  38    1.4956     3.1880     3.1995     2.4825     1.1767     4.1339 
   H  39    2.3716     4.0601     4.0130     3.3533     1.6200     5.0104 
   H  40    2.5558     4.0750     3.8121     3.5505     1.1766     5.0675 
   H  41    3.5192     1.8396     1.7732     2.8292     4.4186     1.4157 
   H  42    4.3318     2.6008     2.7431     3.5192     5.3763     1.8396 
   H  43    4.8211     3.1022     3.1102     4.0507     5.7557     2.4059 
   H  44    5.6149     3.8917     3.8982     4.8282     6.5415     3.1512 
   H  45    5.8142     4.2029     4.7206     4.8399     7.1975     3.2069 
   H  46    6.9559     5.2330     5.2100     6.1648     7.8437     4.4726 
   H  47    4.3433     3.1408     4.0130     3.3533     5.9770     2.2901 
   H  48    7.4070     5.8193     6.3328     6.4222     8.8161     4.8212 
   H  49    8.3334     6.6018     6.7056     7.4716     9.3512     5.7415 
   H  50    8.5255     6.8428     7.1725     7.5792     9.7747     5.8808 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    6.2450     6.0000     0.0000 
   C  16    7.0000     6.5574     1.0000     0.0000 
   C  17    6.5574     6.5574     1.0000     1.7320     0.0000 
   C  18    7.9373     7.5498     1.7320     1.0000     2.0000     0.0000 
   C  19    8.1854     8.0000     2.0000     1.7320     1.7320     1.0000 
   C  20    8.7178     8.1853     2.6457     1.7320     2.9999     1.0000 
   C  21    9.1652     9.0000     3.0000     2.6457     2.6457     1.7320 
   C  22    9.6437     9.1651     3.4641     2.6457     3.6055     1.7320 
   C  23    9.8489     9.5394     3.6055     3.0000     3.4641     2.0000 
   H  24    1.8397     1.2347     4.8212     5.4428     5.3371     6.4222 
   H  25    2.4059     1.4332     4.5875     5.1245     5.1957     6.1177 
   H  26    3.1513     2.1944     3.9399     4.3997     4.6339     5.3983 
   H  27    2.1943     3.1512     4.5429     5.4394     4.6339     6.2747 
   H  28    1.4332     2.4059     4.9779     5.8077     5.1957     6.7003 
   H  29    4.0601     3.8242     2.2146     2.9435     2.7431     3.8787 
   H  30    3.5889     4.0761     3.1022     4.0507     3.1102     4.8211 
   H  31    2.9560     3.7220     3.8917     4.8281     3.8982     5.6148 
   H  32    3.7220     2.9561     3.1671     3.6167     3.8982     4.6148 
   H  33    4.0761     3.5889     2.4267     2.9898     3.1102     3.9716 
   H  34    0.8744     0.8743     6.1810     6.8428     6.6200     7.8144 
   H  35    1.5201     0.6200     6.5442     7.1345     7.0588     8.1225 
   H  36    2.2901     0.6200     6.3328     6.8179     6.9530     7.8169 
   H  37    2.1115     0.6200     5.4719     5.9890     6.0780     6.9853 
   H  38    0.6200     2.1115     5.8323     6.6344     6.0780     7.5460 
   H  39    0.6200     2.2901     6.7056     7.4970     6.9530     8.4157 
   H  40    0.6200     1.5201     6.6898     7.3996     7.0588     8.3563 
   H  41    5.2100     4.7206     1.4158     1.8397     2.2900     2.8292 
   H  42    6.1257     5.7153     0.6200     0.8743     1.6199     1.8397 
   H  43    6.5508     6.0148     1.0813     0.6200     2.0295     1.5967 
   H  44    7.3456     6.7707     1.5968     0.6200     2.3451     1.0812 
   H  45    7.7823     7.7087     1.7733     1.8397     1.2346     1.4158 
   H  46    8.6686     8.0178     2.8292     1.8397     3.3533     1.4158 
   H  47    6.3328     6.7056     2.2901     3.1408     1.4158     3.3533 
   H  48    9.3864     9.3255     3.3533     3.1408     2.8292     2.2901 
   H  49   10.1334     9.5825     4.0130     3.1408     4.2100     2.2901 
   H  50   10.4482    10.1570     4.2100     3.6200     4.0130     2.6200 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     2.0000     0.0000 
   C  22    2.0000     1.0000     1.7320     0.0000 
   C  23    1.7320     1.7320     1.0000     1.0000     0.0000 
   H  24    6.8179     7.1151     7.8169     8.0774     8.3955     0.0000 
   H  25    6.5860     6.7558     7.5856     7.7334     8.1090     0.5869 
   H  26    5.9239     5.9981     6.9193     6.9829     7.3967     1.3135 
   H  27    6.3409     7.1639     7.2795     8.0066     8.0586     2.2128 
   H  28    6.8637     7.5395     7.8279     8.4267     8.5572     1.6309 
   H  29    4.2029     4.6695     5.2004     5.5843     5.8142     2.6200 
   H  30    4.8263     5.7469     5.7557     6.5469     6.5507     2.8867 
   H  31    5.6193     6.5338     6.5415     7.3421     7.3455     2.6367 
   H  32    5.1441     5.2294     6.1381     6.2098     6.6126     1.9444 
   H  33    4.4225     4.6716     5.4215     5.6266     5.9534     2.4530 
   H  34    8.1660     8.5255     9.1610     9.4828     9.7747     1.4158 
   H  35    8.5425     8.7777     9.5419     9.7531    10.1056     1.7270 
   H  36    8.3273     8.3955     9.3255     9.3864     9.8155     1.7320 
   H  37    7.4695     7.5974     8.4688     8.5817     8.9803     0.9138 
   H  38    7.7374     8.3631     8.7060     9.2665     9.4231     1.8333 
   H  39    8.6142     9.2230     9.5825    10.1333    10.2988     2.4522 
   H  40    8.6545     9.1009     9.6423    10.0449    10.2944     2.0437 
   H  41    3.3533     3.5191     4.3433     4.4726     4.8212     3.6055 
   H  42    2.3716     2.6008     3.3533     3.5191     3.8242     4.5826 
   H  43    2.3451     2.1828     3.2657     3.1512     3.5889     4.9324 
   H  44    2.0295     1.4155     2.8113     2.4059     2.9561     5.7107 
   H  45    0.6201     2.2901     1.4158     2.6200     2.2901     6.5033 
   H  46    2.2901     0.6201     2.6200     1.4158     2.2901     7.0000 
   H  47    2.8292     4.3433     3.5192     4.8212     4.4726     5.4752 
   H  48    1.4158     2.6200     0.6201     2.2901     1.4158     8.1227 
   H  49    2.6200     1.4158     2.2901     0.6201     1.4158     8.5255 
   H  50    2.2901     2.2901     1.4158     1.4158     0.6200     9.0096 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.6462     2.9532     0.0000 
   H  28    2.1561     2.6463     0.7971     0.0000 
   H  29    2.4530     1.9444     2.6367     2.8867     0.0000 
   H  30    3.0556     2.9499     1.5278     2.1652     1.6309     0.0000 
   H  31    2.9498     3.0556     0.7846     1.5278     2.2128     0.7971 
   H  32    1.5278     0.7846     3.0556     2.9499     1.3135     2.6463 
   H  33    2.1652     1.5278     2.9498     3.0556     0.5869     2.1561 
   H  34    1.8777     2.6726     2.6726     1.8777     3.9665     3.8564 
   H  35    2.0228     2.8003     3.3355     2.5475     4.3469     4.4318 
   H  36    1.7577     2.4188     3.7599     3.0231     4.2100     4.6160 
   H  37    0.8859     1.5993     3.0828     2.4200     3.3349     3.7891 
   H  38    2.4200     3.0829     1.5993     0.8859     3.6943     3.0473 
   H  39    3.0231     3.7600     2.4188     1.7577     4.5539     3.9061 
   H  40    2.5475     3.3355     2.8002     2.0228     4.4822     4.1524 
   H  41    3.2887     2.5834     3.8678     4.1067     1.2346     2.7169 
   H  42    4.2849     3.5831     4.5961     4.9407     2.0699     3.2552 
   H  43    4.5826     3.8383     5.1201     5.4207     2.5340     3.8190 
   H  44    5.3421     4.5826     5.9022     6.2161     3.3298     4.5664 
   H  45    6.3172     5.6990     5.8670     6.4285     3.8856     4.3417 
   H  46    6.6013     5.8234     7.2408     7.5562     4.6695     5.8840 
   H  47    5.4857     5.0943     4.2029     4.9034     3.1644     2.7467 
   H  48    7.9281     7.2932     7.4252     8.0170     5.5039     5.8977 
   H  49    8.1562     7.3908     8.5522     8.9467     6.0828     7.1101 
   H  50    8.7271     8.0164     8.6309     9.1450     6.4222     7.1158 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.9532     0.0000 
   H  33    2.6462     0.7971     0.0000 
   H  34    3.3547     3.3547     3.8563     0.0000 
   H  35    3.9863     3.5506     4.1524     0.6949     0.0000 
   H  36    4.3065     3.2031     3.9061     1.4157     0.8768     0.0000 
   H  37    3.5474     2.3745     3.0473     1.3470     1.2399     0.8768 
   H  38    2.3745     3.5475     3.7891     1.3471     2.0379     2.7145 
   H  39    3.2031     4.3066     4.6160     1.4158     1.9721     2.8059 
   H  40    3.5506     3.9864     4.4318     0.6950     1.1121     1.9721 
   H  41    3.3946     1.7992     1.1541     5.0104     5.2951     5.0000 
   H  42    4.0148     2.7987     2.1323     5.9770     6.2842     6.0000 
   H  43    4.5664     3.0610     2.4903     6.3427     6.6019     6.2509 
   H  44    5.3283     3.8150     3.2788     7.1239     7.3646     6.9812 
   H  45    5.1262     4.9330     4.1751     7.8169     8.2300     8.0718 
   H  46    6.6547     5.0762     4.5937     8.4157     8.6217     8.1854 
   H  47    3.4185     4.4691     3.6870     6.5813     7.1216     7.1901 
   H  48    6.6669     6.5195     5.7762     9.4357     9.8495     9.6798 
   H  49    7.9028     6.6285     6.0856     9.9375    10.1790     9.7747 
   H  50    7.9079     7.2322     6.5700    10.3854    10.7216    10.4352 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.3521     0.0000 
   H  39    2.7145     0.8768     0.0000 
   H  40    2.0379     1.2399     0.8768     0.0000 
   H  41    4.1593     4.8887     5.7335     5.5819     0.0000 
   H  42    5.1581     5.7624     6.6237     6.5278     1.0000     0.0000 
   H  43    5.4350     6.2198     7.0699     6.9216     1.3414     0.5870 
   H  44    6.1819     7.0168     7.8666     7.7102     2.1356     1.3135 
   H  45    7.2031     7.3097     8.1853     8.2744     3.1864     2.2701 
   H  46    7.4165     8.3518     9.1975     9.0170     3.4641     2.6458 
   H  47    6.3230     5.7776     6.6200     6.8991     3.2400     2.8736 
   H  48    8.8139     8.9013     9.7747     9.8866     4.7432     3.7759 
   H  49    8.9892     9.7751    10.6366    10.5160     4.9340     4.0131 
   H  50    9.5992    10.0146    10.8910    10.8998     5.4400     4.4422 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45    2.3981     2.2860     0.0000 
   H  46    2.1355     1.3414     2.8060     0.0000 
   H  47    3.3700     3.7574     2.2145     4.7432     0.0000 
   H  48    3.7574     3.3700     1.6200     3.2401     3.4641     0.0000 
   H  49    3.5955     2.8161     3.2401     1.6200     5.4400     2.8060 
   H  50    4.2079     3.5650     2.8059     2.8059     4.9340     1.6200 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.2754968321
   O   2   -0.4793199134
   O   3   -0.2489025527
   N   4   -0.3018781320
   C   5   -0.0386645441
   C   6   -0.0492852587
   C   7   -0.0492852587
   C   8    0.0355923635
   C   9   -0.0416677663
   C  10   -0.0416677663
   C  11   -0.0438846447
   C  12    0.2167543248
   C  13   -0.0624138532
   C  14   -0.0624138532
   C  15    0.1242023169
   C  16    0.0012134569
   C  17    0.3255819251
   C  18   -0.0450757345
   C  19   -0.0585004668
   C  20   -0.0585004668
   C  21   -0.0615004460
   C  22   -0.0615004460
   C  23   -0.0617416996
   H  24    0.0303273168
   H  25    0.0268215670
   H  26    0.0268215670
   H  27    0.0268215670
   H  28    0.0268215670
   H  29    0.0394049619
   H  30    0.0272564859
   H  31    0.0272564859
   H  32    0.0272564859
   H  33    0.0272564859
   H  34    0.0298139938
   H  35    0.0232417025
   H  36    0.0232417025
   H  37    0.0232417025
   H  38    0.0232417025
   H  39    0.0232417025
   H  40    0.0232417025
   H  41    0.1495255315
   H  42    0.0617548167
   H  43    0.0336512453
   H  44    0.0336512453
   H  45    0.0620296738
   H  46    0.0620296738
   H  47    0.2951131082
   H  48    0.0617664495
   H  49    0.0617664495
   H  50    0.0617583555


BOND ANGLES
  17    2   47   C2   O3   HO    120.000
  12    4   15   C2  Nam   C3    120.001
  12    4   41   C2  Nam   HC    119.998
  15    4   41   C3  Nam   HC    120.002
   6    5    7   C3   C3   C3    120.001
   6    5   11   C3   C3   C3    120.001
   6    5   24   C3   C3   HC     60.002
   7    5   11   C3   C3   C3    119.998
   7    5   24   C3   C3   HC    179.974
  11    5   24   C3   C3   HC     59.998
   5    6    9   C3   C3   C3    120.001
   5    6   25   C3   C3   HC     79.995
   5    6   26   C3   C3   HC    160.002
   9    6   25   C3   C3   HC    160.004
   9    6   26   C3   C3   HC     79.997
  25    6   26   HC   C3   HC     80.007
   5    7   10   C3   C3   C3    119.998
   5    7   27   C3   C3   HC    160.007
   5    7   28   C3   C3   HC     79.998
  10    7   27   C3   C3   HC     79.995
  10    7   28   C3   C3   HC    160.004
  27    7   28   HC   C3   HC     80.009
   9    8   10   C3   C3   C3    120.001
   9    8   12   C3   C3   C2    120.001
   9    8   29   C3   C3   HC     60.002
  10    8   12   C3   C3   C2    119.998
  10    8   29   C3   C3   HC    179.974
  12    8   29   C2   C3   HC     59.998
   6    9    8   C3   C3   C3    120.001
   6    9   32   C3   C3   HC     79.997
   6    9   33   C3   C3   HC    160.004
   8    9   32   C3   C3   HC    160.002
   8    9   33   C3   C3   HC     79.995
  32    9   33   HC   C3   HC     80.007
   7   10    8   C3   C3   C3    119.998
   7   10   30   C3   C3   HC    160.004
   7   10   31   C3   C3   HC     79.995
   8   10   30   C3   C3   HC     79.998
   8   10   31   C3   C3   HC    160.007
  30   10   31   HC   C3   HC     80.009
   5   11   13   C3   C3   C3    119.998
   5   11   14   C3   C3   C3    120.001
   5   11   34   C3   C3   HC    179.974
  13   11   14   C3   C3   C3    120.001
  13   11   34   C3   C3   HC     60.002
  14   11   34   C3   C3   HC     59.999
   1   12    4   O2   C2  Nam    120.001
   1   12    8   O2   C2   C3    119.998
   4   12    8  Nam   C2   C3    120.001
  11   13   38   C3   C3   HC     90.004
  11   13   39   C3   C3   HC    179.974
  11   13   40   C3   C3   HC     89.996
  38   13   39   HC   C3   HC     90.000
  38   13   40   HC   C3   HC    179.974
  39   13   40   HC   C3   HC     90.000
  11   14   35   C3   C3   HC     89.999
  11   14   36   C3   C3   HC    179.974
  11   14   37   C3   C3   HC     90.001
  35   14   36   HC   C3   HC     90.000
  35   14   37   HC   C3   HC    179.974
  36   14   37   HC   C3   HC     90.000
   4   15   16  Nam   C3   C3    120.001
   4   15   17  Nam   C3   C2    120.001
   4   15   42  Nam   C3   HC     59.998
  16   15   17   C3   C3   C2    119.999
  16   15   42   C3   C3   HC     60.002
  17   15   42   C2   C3   HC    179.974
  15   16   18   C3   C3  Car    120.001
  15   16   43   C3   C3   HC     80.004
  15   16   44   C3   C3   HC    160.002
  18   16   43  Car   C3   HC    159.996
  18   16   44  Car   C3   HC     79.997
  43   16   44   HC   C3   HC     79.999
   2   17    3   O3   C2   O2    119.998
   2   17   15   O3   C2   C3    120.001
   3   17   15   O2   C2   C3    120.001
  16   18   19   C3  Car  Car    120.001
  16   18   20   C3  Car  Car    120.001
  19   18   20  Car  Car  Car    119.999
  18   19   21  Car  Car  Car    120.001
  18   19   45  Car  Car   HC    120.002
  21   19   45  Car  Car   HC    119.997
  18   20   22  Car  Car  Car    120.001
  18   20   46  Car  Car   HC    120.002
  22   20   46  Car  Car   HC    119.997
  19   21   23  Car  Car  Car    120.001
  19   21   48  Car  Car   HC    119.997
  23   21   48  Car  Car   HC    120.002
  20   22   23  Car  Car  Car    120.001
  20   22   49  Car  Car   HC    119.997
  23   22   49  Car  Car   HC    120.002
  21   23   22  Car  Car  Car    119.999
  21   23   50  Car  Car   HC    120.001
  22   23   50  Car  Car   HC    120.001


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


CHIRAL ATOMS
  49   22   23   50      0.026
  49   22   23   50      0.026
  49   22   23   50      0.026