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Gatifloxacine
Gatifloxacine ID: API-9311
CAS:112811-59-3
Supplier:APIchem

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SMILES:Fc1c(N2CC(NCC2)C)c(OC)c2n(C3CC3)cc(c(=O)c2c1)C(=O)O	ChemMol.com
FORMULA: C19H22FN3O4
MASS: 375.3941
EXACT MASS: 375.1594344
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    3.6309     4.3971     0.0000 
   O   4    6.1483     5.0726     3.0483     0.0000 
   O   5    5.3571     5.3505     1.7779     1.7320     0.0000 
   N   6    4.0415     2.0073     3.0693     3.0659     3.5321     0.0000 
   N   7    2.0000     2.0000     4.6176     6.3175     6.0659     3.4922 
   N   8    3.4641     3.4641     6.5915     8.2585     8.0659     5.3125 
   C   9    4.6176     1.7487     4.0692     3.6858     4.4310     1.0000 
   C  10    4.8983     1.5279     4.9557     4.6578     5.4249     1.9318 
   C  11    5.5699     2.4150     4.9652     4.0566     5.0959     1.9319 
   C  12    3.0000     1.7321     2.6838     3.6784     3.6671     1.0416 
   C  13    4.6536     3.0490     2.7152     2.0245     2.6863     1.0417 
   C  14    2.6457     1.0000     3.5022     4.6558     4.6454     1.7603 
   C  15    2.6458     2.6458     1.7702     3.5321     3.0659     1.7761 
   C  16    1.7320     1.7320     3.6413     5.3634     5.0659     2.6799 
   C  17    1.7321     3.0000     5.0315     7.0712     6.6241     4.3908 
   C  18    2.6458     3.6055     6.0315     8.0092     7.6165     5.2242 
   C  19    3.0000     1.7320     5.3283     6.6307     6.6214     3.6230 
   C  20    3.6056     2.6458     6.2813     7.6232     7.6142     4.5978 
   C  21    4.4241     3.6691     1.7702     1.7320     1.7320     1.8002 
   C  22    3.4922     3.5080     1.0001     2.6864     2.0246     2.0693 
   C  23    1.7320     3.0000     2.0316     4.4234     3.6720     2.6903 
   C  24    1.0000     2.6457     3.0315     5.2642     4.6492     3.0416 
   C  25    3.0000     4.5826     6.5858     8.7885     8.2519     6.1135 
   C  26    5.2622     4.6483     2.0483     1.0000     1.0000     2.7151 
   C  27    3.6055     1.0000     5.2343     6.0726     6.3055     3.0072 
   H  28    4.9956     2.3521     3.9615     3.1622     4.0788     1.0312 
   H  29    6.0816     2.7885     5.5840     4.5395     5.6680     2.5500 
   H  30    5.8694     2.9091     4.8562     3.5921     4.7772     1.9768 
   H  31    4.3848     0.9436     4.8351     4.9243     5.5060     1.9768 
   H  32    5.3331     1.8775     5.5738     5.1938     6.0277     2.5501 
   H  33    5.2633     3.4079     3.2148     1.8116     2.8754     1.4559 
   H  34    1.1267     2.9560     4.4529     6.6207     6.0814     4.0862 
   H  35    1.6279     3.5888     5.1728     7.4153     6.8372     4.8626 
   H  36    3.2380     4.0601     6.6515     8.5977     8.2326     5.7676 
   H  37    3.5889     1.6278     5.6569     6.6856     6.8328     3.6269 
   H  38    2.9561     1.1266     4.8639     6.0267     6.0778     3.0063 
   H  39    4.1713     3.1512     6.9001     8.1822     8.2182     5.1371 
   H  40    4.0024     2.4059     6.3782     7.4697     7.6010     4.4094 
   H  41    4.0130     4.0130     7.2063     8.8655     8.6859     5.9005 
   H  42    1.8396     3.6200     1.7969     4.5318     3.5494     3.1851 
   H  43    2.4825     4.5067     6.1046     8.4325     7.8037     5.8786 
   H  44    3.3533     5.1927     6.9794     9.2928     8.6804     6.6806 
   H  45    3.5506     4.7390     7.0886     9.1726     8.7213     6.4001 
   H  46    3.0148     1.1766     4.9532     6.1052     6.1652     3.0793 
   H  47    3.8242     1.6199     5.7793     6.6926     6.9040     3.6271 
   H  48    4.2048     1.1766     5.5706     6.1032     6.5023     3.0615 
   H  49    6.6677     5.6926     3.4022     0.6199     1.8397     3.6859 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    2.0000     0.0000 
   C   9    3.6309     5.2126     0.0000 
   C  10    3.5234     4.7870     1.0000     0.0000 
   C  11    4.4044     5.7741     1.0001     1.0000     0.0000 
   C  12    2.6458     4.5826     1.7702     2.4236     2.7702     0.0000 
   C  13    4.4241     6.3061     1.7702     2.7702     2.4236     1.8001 
   C  14    1.7320     3.6055     2.0316     2.2637     2.9402     1.0001 
   C  15    3.0000     5.0001     2.6838     3.4152     3.6724     1.0000 
   C  16    1.0000     3.0000     3.0315     3.1881     3.9279     1.7321 
   C  17    1.0001     1.7320     4.6095     4.5227     5.4021     3.4642 
   C  18    1.7321     1.0000     5.3142     5.0700     6.0127     4.3590 
   C  19    1.0000     1.7321     3.4806     3.1023     4.0725     3.0000 
   C  20    1.7321     1.0000     4.3713     3.8569     4.8535     4.0001 
   C  21    4.6536     6.6283     2.7152     3.7019     3.4538     2.0693 
   C  22    4.0415     6.0415     3.0692     3.9639     3.9699     1.7760 
   C  23    2.6457     4.5826     3.5022     4.0870     4.5023     1.7321 
   C  24    1.7320     3.6056     3.6413     3.9942     4.6088     2.0000 
   C  25    2.6458     1.7320     6.2692     6.0617     6.9954     5.1962 
   C  26    5.6380     7.6200     3.5398     4.5397     4.1373     3.0692 
   C  27    1.7320     2.6458     2.6555     2.1412     3.1309     2.6458 
   H  28    4.1751     5.8144     0.6200     1.5037     1.0313     2.0265 
   H  29    4.7868     5.9984     1.5967     1.2648     0.6199     3.3583 
   H  30    4.8627     6.3265     1.2649     1.5967     0.6200     2.9455 
   H  31    2.9193     4.1775     1.2648     0.6201     1.5968     2.1859 
   H  32    3.7981     4.8281     1.5968     0.6200     1.2648     3.0151 
   H  33    4.9366     6.7673     1.8859     2.8471     2.2864     2.3593 
   H  34    1.0812     2.3451     4.4299     4.4783     5.2912     3.1022 
   H  35    1.5968     2.0295     5.1530     5.1158     5.9755     3.8918 
   H  36    2.2901     0.8743     5.7949     5.4739     6.4404     4.9340 
   H  37    1.5967     2.0295     3.3140     2.7761     3.7723     3.1671 
   H  38    1.0813     2.3452     2.8733     2.5640     3.5095     2.4267 
   H  39    2.3452     1.0813     4.8373     4.2359     5.2354     4.5876 
   H  40    2.0296     1.5968     4.0584     3.4389     4.4384     3.9400 
   H  41    2.6200     0.6200     5.7560     5.2720     6.2678     5.1928 
   H  42    3.1407     5.0104     4.0513     4.6816     5.0496     2.2901 
   H  43    2.5121     2.1114     6.1292     6.0206     6.9161     4.9156 
   H  44    3.2380     2.2900     6.8678     6.6778     7.6069     5.7415 
   H  45    2.9083     1.5200     6.4659     6.1652     7.1280     5.5323 
   H  46    1.1121     2.2884     2.9253     2.5880     3.5423     2.5121 
   H  47    1.8397     2.2146     3.2453     2.6428     3.6426     3.2380 
   H  48    2.3521     3.0875     2.5130     1.8001     2.7975     2.9084 
   H  49    6.9150     8.8650     4.2904     5.2536     4.6149     4.2826 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.7088     0.0000 
   C  15    2.0693     1.7321     0.0000 
   C  16    3.5322     1.0000     2.0000     0.0000 
   C  17    5.2642     2.6458     3.6056     1.7321     0.0000 
   C  18    6.1489     3.4641     4.5826     2.6458     1.0000     0.0000 
   C  19    4.6402     2.0000     3.6056     1.7320     1.7321     2.0000 
   C  20    5.6240     3.0000     4.5827     2.6458     2.0000     1.7320 
   C  21    1.0416     3.0694     1.8001     3.6767     5.3623     6.3160 
   C  22    1.8001     2.6902     1.0416     3.0415     4.6204     5.6063 
   C  23    3.0694     2.0000     1.0001     1.7320     3.0000     4.0000 
   C  24    3.6767     1.7320     1.7321     1.0000     2.0000     3.0000 
   C  25    6.9962     4.3589     5.2915     3.4641     1.7320     1.0000 
   C  26    1.7701     4.0692     2.7151     4.6528     6.3149     7.2812 
   C  27    4.0488     1.7320     3.4641     2.0000     2.6458     3.0000 
   H  28    1.3967     2.5089     2.8052     3.4992     5.1364     5.8796 
   H  29    3.0151     3.4368     4.2796     4.4024     5.7865     6.3259 
   H  30    2.1860     3.2963     3.7521     4.2961     5.8513     6.5136 
   H  31    2.9455     1.8006     3.1828     2.6568     3.9165     4.4501 
   H  32    3.3584     2.7447     4.0124     3.6033     4.7829     5.2267 
   H  33    0.6200     3.2062     2.6893     4.0814     5.8094     6.6680 
   H  34    4.8908     2.4059     3.1102     1.4155     0.6200     1.5968 
   H  35    5.6844     3.1512     3.8982     2.1829     0.6199     1.0812 
   H  36    6.7136     4.0130     5.1928     3.2380     1.6199     0.6200 
   H  37    4.6663     2.1943     3.8982     2.1829     2.3451     2.5068 
   H  38    4.0282     1.4331     3.1103     1.4156     2.0296     2.5069 
   H  39    6.1717     3.5889     5.1958     3.2657     2.5069     2.0296 
   H  40    5.4495     2.9561     4.6340     2.8114     2.5069     2.3452 
   H  41    6.9030     4.2100     5.6200     3.6200     2.2900     1.4158 
   H  42    3.4192     2.6200     1.4158     2.2901     3.3533     4.3433 
   H  43    6.7094     4.1517     4.9081     3.1995     1.5200     1.1766 
   H  44    7.5404     4.9339     5.7745     4.0130     2.2900     1.6199 
   H  45    7.3244     4.6402     5.7167     3.8121     2.1114     1.1766 
   H  46    4.1039     1.5200     3.1995     1.4956     2.0404     2.4825 
   H  47    4.6687     2.2900     4.0130     2.3716     2.6009     2.7431 
   H  48    4.0882     2.1115     3.8122     2.5559     3.2568     3.5506 
   H  49    2.6444     5.2656     4.0818     5.9525     7.6501     8.5970 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0001     0.0000 
   C  21    5.0693     6.0694     0.0000 
   C  22    4.6263     5.6113     1.0416     0.0000 
   C  23    3.4641     4.3589     2.7088     1.7603     0.0000 
   C  24    2.6457     3.4641     3.5322     2.6799     1.0000     0.0000 
   C  25    3.0000     2.6457     7.0703     6.2805     4.5826     3.6055 
   C  26    6.0692     7.0692     0.9999     1.7701     3.5302     4.4272 
   C  27    1.0000     1.7321     4.6477     4.4033     3.6055     3.0000 
   H  28    4.0828     4.9858     2.4227     2.9746     3.7174     4.0008 
   H  29    4.3448     5.0410     4.0521     4.5894     5.0876     5.1398 
   H  30    4.6090     5.4252     3.2257     3.8841     4.6551     4.8845 
   H  31    2.4841     3.2612     3.7750     3.8707     3.7345     3.5228 
   H  32    3.2276     3.8549     4.3103     4.5831     4.6422     4.4712 
   H  33    5.0700     6.0347     1.4558     2.3593     3.6893     4.2806 
   H  34    2.0295     2.5068     4.8961     4.0989     2.4267     1.4332 
   H  35    2.3451     2.5068     5.6890     4.8732     3.1671     2.1944 
   H  36    2.3716     1.8396     6.9139     6.2198     4.6200     3.6200 
   H  37    0.6200     1.0813     5.2110     4.8829     3.8917     3.1512 
   H  38    0.6200     1.5968     4.4910     4.1073     3.1022     2.4060 
   H  39    1.5968     0.6200     6.6548     6.2211     4.9780     4.0762 
   H  40    1.0813     0.6201     5.9912     5.6351     4.5430     3.7221 
   H  41    2.2901     1.4157     7.2432     6.6615     5.1927     4.2100 
   H  42    4.0130     4.8708     2.8838     1.8548     0.6200     1.4158 
   H  43    3.0634     2.9083     6.7037     5.8656     4.1339     3.1879 
   H  44    3.6200     3.2379     7.5666     6.7392     5.0104     4.0601 
   H  45    3.0634     2.5120     7.4704     6.7270     5.0675     4.0751 
   H  46    0.5572     1.5201     4.5751     4.1960     3.1879     2.4825 
   H  47    0.8743     1.2347     5.2584     4.9784     4.0601     3.3533 
   H  48    1.5679     2.1115     4.8000     4.6842     4.0751     3.5506 
   H  49    7.2454     8.2390     2.2900     3.1798     4.9364     5.8097 

              C  25      C  26      C  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    8.0066     0.0000 
   C  27    4.0000     5.6343     0.0000 
   H  28    6.8205     3.1361     3.2741     0.0000 
   H  29    7.3202     4.6958     3.3628     1.6370     0.0000 
   H  30    7.4845     3.7916     3.6949     0.9473     0.9498     0.0000 
   H  31    5.4423     4.6838     1.5344     1.8683     1.8799     2.1652 
   H  32    6.2264     5.1279     2.2287     2.0337     1.2154     1.8798 
   H  33    7.5393     1.8858     4.3962     1.3512     2.8204     1.9061 
   H  34    2.1829     5.8249     2.8113     4.9127     5.7270     5.6913 
   H  35    1.4155     6.6105     3.2657     5.6587     6.3773     6.4057 
   H  36    0.8743     7.8845     3.3533     6.3757     6.7135     6.9647 
   H  37    3.4977     6.2058     0.6592     3.9322     3.9708     4.3450 
   H  38    3.4978     5.4902     0.6591     3.4705     3.8233     4.0268 
   H  39    2.8114     7.6545     2.1829     5.4565     5.3632     5.8264 
   H  40    3.2657     6.9872     1.4156     4.6783     4.5709     5.0304 
   H  41    1.8397     8.2361     3.1408     6.3646     6.4541     6.8356 
   H  42    4.8212     3.5800     4.2100     4.2162     5.6454     5.1617 
   H  43    0.6200     7.6145     4.0477     6.6517     7.2853     7.3709 
   H  44    0.6200     8.4844     4.6200     7.4116     7.9374     8.0900 
   H  45    0.6201     8.4262     4.0477     7.0400     7.4070     7.6468 
   H  46    3.4769     5.5741     0.6200     3.5261     3.8436     4.0669 
   H  47    3.7289     6.2478     0.6200     3.8653     3.8083     4.2277 
   H  48    4.5475     5.7610     0.6201     3.1266     2.9347     3.3961 
   H  49    9.3602     1.4158     6.6925     3.7526     5.0717     4.1218 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.9499     0.0000 
   H  33    3.1411     3.3843     0.0000 
   H  34    3.8980     4.8111     5.4614     0.0000 
   H  35    4.5150     5.3926     6.2508     0.7971     0.0000 
   H  36    4.8554     5.5746     7.2186     2.2128     1.6309     0.0000 
   H  37    2.1803     2.7997     5.0356     2.6462     2.9532     2.7883 
   H  38    1.9446     2.7637     4.4511     2.1562     2.6464     2.9379 
   H  39    3.6671     4.1541     6.5581     3.0557     2.9499     1.9445 
   H  40    2.8734     3.3651     5.8106     2.9499     3.0557     2.4531 
   H  41    4.6737     5.2620     7.3527     2.9097     2.4959     1.0000 
   H  42    4.3461     5.2459     4.0334     2.7467     3.4185     4.9591 
   H  43    5.4081     6.2448     7.2741     1.8217     1.0254     1.3470 
   H  44    6.0588     6.8463     8.0944     2.6726     1.8777     1.4158 
   H  45    5.5461     6.2696     7.8446     2.6421     1.9300     0.6950 
   H  46    1.9680     2.7683     4.5213     2.1917     2.6590     2.8995 
   H  47    2.0656     2.6202     5.0112     2.8966     3.2087     3.0000 
   H  48    1.2668     1.7434     4.3565     3.4311     3.8766     3.8536 
   H  49    5.5352     5.7779     2.4076     7.1855     7.9774     9.1897 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7970     0.0000 
   H  39    1.5278     2.1653     0.0000 
   H  40    0.7847     1.5278     0.7971     0.0000 
   H  41    2.4959     2.9097     1.2046     1.9203     0.0000 
   H  42    4.4690     3.6871     5.4858     5.0943     5.6083     0.0000 
   H  43    3.6211     3.4820     3.1811     3.5194     2.3470     4.3206 
   H  44    4.1142     4.1143     3.3548     3.8564     2.2901     5.1927 
   H  45    3.4819     3.6212     2.5411     3.1165     1.4244     5.3470 
   H  46    0.7086     0.0893     2.0829     1.4393     2.8462     3.7712 
   H  47    0.2558     0.9598     1.6022     0.8135     2.6458     4.6468 
   H  48    1.0657     1.2766     2.4414     1.6447     3.5209     4.6901 
   H  49    7.3050     6.6429     8.8001     8.0892     9.4736     4.9952 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.2400     0.8769     0.0000 
   H  46    3.4769     4.0948     3.5858     0.0000 
   H  47    3.8671     4.3433     3.6909     0.8768     0.0000 
   H  48    4.6313     5.1662     4.5475     1.2400     0.8768     0.0000 
   H  49    8.9898     9.8547     9.7561     6.7219     7.3125     6.7205 

              H  49
              -----------
   H  49    0.0000 



ATOMIC CHARGES
   F   1   -0.2034001341
   O   2   -0.4910724279
   O   3   -0.2862867792
   O   4   -0.4770070440
   O   5   -0.2449413149
   N   6   -0.3397287481
   N   7   -0.3221187653
   N   8   -0.3105416750
   C   9    0.0347960030
   C  10   -0.0302300152
   C  11   -0.0302300152
   C  12    0.0972577510
   C  13    0.0232325477
   C  14    0.1678742210
   C  15    0.0524204772
   C  16    0.1097504668
   C  17    0.0275546923
   C  18    0.0205294374
   C  19    0.0249561127
   C  20    0.0119271976
   C  21    0.1220136391
   C  22    0.2035680667
   C  23   -0.0115501619
   C  24    0.1486963196
   C  25   -0.0482319553
   C  26    0.3419787559
   C  27    0.0789771399
   H  28    0.0527625268
   H  29    0.0285775814
   H  30    0.0285775814
   H  31    0.0285775814
   H  32    0.0285775814
   H  33    0.0818531742
   H  34    0.0478877488
   H  35    0.0478877488
   H  36    0.0472957025
   H  37    0.0476150003
   H  38    0.0476150003
   H  39    0.0439442167
   H  40    0.0439442167
   H  41    0.1222961449
   H  42    0.0654492491
   H  43    0.0245160076
   H  44    0.0245160076
   H  45    0.0245160076
   H  46    0.0659956256
   H  47    0.0659956256
   H  48    0.0659956256
   H  49    0.2954102538


BOND ANGLES
  14    2   27  Car   O3   C3    120.001
  26    4   49   C2   O3   HO    120.008
   9    6   12   C3  Nar  Car    120.222
   9    6   13   C3  Nar  Car    120.225
  12    6   13  Car  Nar  Car    119.554
  16    7   17  Car  Npl   C3    120.001
  16    7   19  Car  Npl   C3    120.001
  17    7   19   C3  Npl   C3    119.998
  18    8   20   C3   N3   C3    120.001
  18    8   41   C3   N3   HC    120.002
  20    8   41   C3   N3   HC    119.998
   6    9   10  Nar   C3   C3    150.007
   6    9   11  Nar   C3   C3    149.997
   6    9   28  Nar   C3   HC     75.001
  10    9   11   C3   C3   C3     59.997
  10    9   28   C3   C3   HC    134.992
  11    9   28   C3   C3   HC     74.996
   9   10   11   C3   C3   C3     60.007
   9   10   31   C3   C3   HC     99.996
   9   10   32   C3   C3   HC    160.012
  11   10   31   C3   C3   HC    160.003
  11   10   32   C3   C3   HC    100.006
  31   10   32   HC   C3   HC     99.992
   9   11   10   C3   C3   C3     59.997
   9   11   29   C3   C3   HC    160.001
   9   11   30   C3   C3   HC    100.000
  10   11   29   C3   C3   HC    100.004
  10   11   30   C3   C3   HC    159.997
  29   11   30   HC   C3   HC     99.999
   6   12   14  Nar  Car  Car    119.116
   6   12   15  Nar  Car  Car    120.886
  14   12   15  Car  Car  Car    119.998
   6   13   21  Nar  Car  Car    119.560
   6   13   33  Nar  Car   HC    120.215
  21   13   33  Car  Car   HC    120.225
   2   14   12   O3  Car  Car    119.998
   2   14   16   O3  Car  Car    120.001
  12   14   16  Car  Car  Car    120.001
  12   15   22  Car  Car  Car    120.882
  12   15   23  Car  Car  Car    119.998
  22   15   23  Car  Car  Car    119.120
   7   16   14  Npl  Car  Car    119.999
   7   16   24  Npl  Car  Car    120.001
  14   16   24  Car  Car  Car    120.001
   7   17   18  Npl   C3   C3    120.001
   7   17   34  Npl   C3   HC     79.990
   7   17   35  Npl   C3   HC    159.999
  18   17   34   C3   C3   HC    160.009
  18   17   35   C3   C3   HC     80.000
  34   17   35   HC   C3   HC     80.009
   8   18   17   N3   C3   C3    120.001
   8   18   25   N3   C3   C3    120.001
   8   18   36   N3   C3   HC     59.998
  17   18   25   C3   C3   C3    119.999
  17   18   36   C3   C3   HC    179.974
  25   18   36   C3   C3   HC     60.002
   7   19   20  Npl   C3   C3    119.998
   7   19   37  Npl   C3   HC    160.004
   7   19   38  Npl   C3   HC     80.006
  20   19   37   C3   C3   HC     79.998
  20   19   38   C3   C3   HC    159.996
  37   19   38   HC   C3   HC     79.998
   8   20   19   N3   C3   C3    120.001
   8   20   39   N3   C3   HC     80.006
   8   20   40   N3   C3   HC    160.003
  19   20   39   C3   C3   HC    159.993
  19   20   40   C3   C3   HC     79.996
  39   20   40   HC   C3   HC     79.997
  13   21   22  Car  Car  Car    119.555
  13   21   26  Car  Car   C2    120.222
  22   21   26  Car  Car   C2    120.223
   3   22   15   O2  Car  Car    120.217
   3   22   21   O2  Car  Car    120.220
  15   22   21  Car  Car  Car    119.563
  15   23   24  Car  Car  Car    120.001
  15   23   42  Car  Car   HC    119.998
  24   23   42  Car  Car   HC    120.001
   1   24   16    F  Car  Car    120.001
   1   24   23    F  Car  Car    119.999
  16   24   23  Car  Car  Car    120.001
  18   25   43   C3   C3   HC     89.999
  18   25   44   C3   C3   HC    179.974
  18   25   45   C3   C3   HC     89.996
  43   25   44   HC   C3   HC     90.000
  43   25   45   HC   C3   HC    179.974
  44   25   45   HC   C3   HC     90.005
   4   26    5   O3   C2   O2    119.992
   4   26   21   O3   C2  Car    120.003
   5   26   21   O2   C2  Car    120.004
   2   27   46   O3   C3   HC     90.001
   2   27   47   O3   C3   HC    179.974
   2   27   48   O3   C3   HC     90.004
  46   27   47   HC   C3   HC     90.000
  46   27   48   HC   C3   HC    179.974
  47   27   48   HC   C3   HC     89.995


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


CHIRAL ATOMS
  42   23   24   16    179.974