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(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid ID: AN-40192
CAS:56187-47-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cn(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc2sc(nn2)C)cc(Cl)c1=O	71736
FORMULA: C18H15Cl2N5O5S3
MASS: 548.4432
EXACT MASS: 546.9612370
INTERATOMIC DISTANCES

             Cl   1     Cl   2      S   3      S   4      S   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   S   3    7.7564     6.9388     0.0000 
   S   4   10.6460     9.3089     3.0000     0.0000 
   S   5   12.3842    11.0859     4.6586     1.7820     0.0000 
   O   6    6.2814     4.1492     3.3989     5.2269     6.9852     0.0000 
   O   7    9.8637     7.7655     3.6055     2.6458     3.9959     3.6786 
   O   8    4.5826     3.0000     3.9388     6.4240     8.2057     1.7186 
   O   9    8.4249     6.0886     3.6055     4.0000     5.5796     2.1436 
   O  10    1.9999     2.0001     8.1260    10.7762    12.5560     5.8387 
   N  11    7.3965     5.8473     1.7320     3.4641     5.2445     1.8563 
   N  12    5.1961     4.5826     2.5888     5.4540     7.1883     2.4254 
   N  13    2.6458     2.6458     5.2344     8.0460     9.8026     3.7186 
   N  14   12.0611    10.3467     4.6586     1.7820     1.6181     6.1981 
   N  15   13.0465    11.3429     5.5614     2.5877     1.6181     7.1952 
   C  16    7.0408     5.9792     1.0000     3.6055     5.3565     2.4230 
   C  17    6.0828     5.0000     1.9388     4.5837     6.3476     1.8562 
   C  18    6.4945     4.8402     2.4033     4.4724     6.2526     1.0000 
   C  19    8.3924     6.7102     2.0000     2.6458     4.3966     2.5888 
   C  20    9.0012     7.5778     1.7320     1.7321     3.5129     3.5189 
   C  21    8.7113     7.6800     1.0000     2.0000     3.6780     3.8481 
   C  22    9.9874     8.4416     2.6458     1.0000     2.6767     4.3173 
   C  23    4.3589     3.6056     3.5467     6.3146     8.0741     2.3741 
   C  24    8.8639     6.8166     3.0000     3.0000     4.5982     2.6975 
   C  25    3.4641     3.4641     4.3037     7.1840     8.9202     3.3277 
   C  26    1.7320     3.0000     6.0284     8.9148    10.6522     4.7185 
   C  27    3.0000     1.7321     5.5076     8.1322     9.9112     3.3384 
   C  28   11.6216    10.1731     4.0000     1.0000     1.0000     6.0478 
   C  29    1.0000     2.6458     6.9440     9.7776    11.5321     5.2932 
   C  30    2.6457     1.0000     6.4971     9.0698    10.8515     4.1108 
   C  31    1.7320     1.7321     7.1522     9.8486    11.6246     5.0334 
   C  32   13.2322    11.7666     5.5614     2.5876     0.9999     7.6278 
   C  33   14.1570    12.7559     6.4404     3.5201     1.7820     8.6213 
   H  34    6.6302     6.0022     1.1310     4.1083     5.7879     2.9427 
   H  35    5.6394     4.3861     2.5547     5.1035     6.8792     1.4860 
   H  36    9.3301     8.2668     1.5968     1.4332     3.0639     4.3626 
   H  37    8.8006     8.0044     1.0813     2.1943     3.7008     4.3186 
   H  38    5.2330     5.0104     2.5507     5.5232     7.2088     3.0282 
   H  39    9.8023     8.0701     2.8114     1.5968     3.1693     3.9223 
   H  40   10.5336     8.8645     3.2657     1.0813     2.4139     4.7179 
   H  41    3.8917     4.0761     3.8797     6.8236     8.5310     3.4348 
   H  42    3.1022     3.7221     4.6767     7.6159     9.3272     3.9454 
   H  43   10.1962     7.9259     4.2100     3.1408     4.3262     3.9386 
   H  44    1.8397     3.6201     6.0122     8.9573    10.6661     5.0550 
   H  45    3.6200     1.8397     5.1395     7.6564     9.4383     2.7456 
   H  46   14.3965    12.8572     6.7378     3.7583     2.1361     8.7093 
   H  47   14.7354    13.3701     7.0017     4.1142     2.3513     9.2380 
   H  48   13.9411    12.6842     6.1909     3.3804     1.5990     8.5773 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.2954     0.0000 
   O   9    1.7320     3.8539     0.0000 
   O  10    9.5159     4.3589     7.9014     0.0000 
   N  11    2.6457     2.9818     2.0000     7.3405     0.0000 
   N  12    5.0655     1.7321     4.0892     5.5677     2.4230     0.0000 
   N  13    7.2312     2.0001     5.8492     3.0000     4.7522     2.6457 
   N  14    2.7495     7.6382     4.4633    11.9792     4.6797     6.9348 
   N  15    3.6928     8.6370     5.4210    12.9791     5.6742     7.9028 
   C  16    3.4641     2.9850     3.0000     7.2532     1.0000     1.8563 
   C  17    4.0662     2.0000     3.1688     6.2450     1.4230     1.0001 
   C  18    3.3901     1.9952     2.2360     6.3471     1.0083     1.8563 
   C  19    1.7320     3.9339     1.7320     8.2813     1.0000     3.3989 
   C  20    2.0000     4.6989     2.6457     9.0556     1.7320     3.8481 
   C  21    3.0000     4.7009     3.4641     8.9849     2.0000     3.5189 
   C  22    1.7321     5.6271     3.0000     9.9851     2.6458     4.8467 
   C  23    5.6046     1.0000     4.3735     4.5826     3.0502     1.0000 
   C  24    1.0000     4.2961     1.0000     8.5355     1.7320     4.1204 
   C  25    6.5983     1.7321     5.3673     4.0000     4.0187     1.7320 
   C  26    8.2107     3.0000     6.8479     2.6457     5.6947     3.4641 
   C  27    6.9942     1.7321     5.4717     2.6458     4.7085     2.9999 
   C  28    3.0000     7.3384     4.5826    11.6971     4.3589     6.4364 
   C  29    8.8977     3.6056     7.4364     1.7321     6.4701     4.3588 
   C  30    7.7893     2.6458     6.1923     1.7321     5.6217     4.0000 
   C  31    8.7062     3.4641     7.1432     1.0000     6.4381     4.5825 
   C  32    4.3397     8.9529     6.0262    13.3118     5.9717     8.0415 
   C  33    5.3284     9.9241     7.0227    14.2820     6.9460     8.9612 
   H  34    4.2904     3.0308     3.8277     7.0668     1.8345     1.4997 
   H  35    4.3171     1.3877     3.1874     5.6825     1.7578     0.9546 
   H  36    2.9561     5.2991     3.7220     9.5976     2.5068     4.1387 
   H  37    3.5889     5.0059     4.0761     9.2068     2.5068     3.6604 
   H  38    5.4197     2.2901     4.5821     5.8193     2.7841     0.6200 
   H  39    1.1266     5.3455     2.4266     9.6845     2.4059     4.7475 
   H  40    1.6278     6.1160     3.1671    10.4639     3.1512     5.4234 
   H  41    6.4551     2.0296     5.3574     4.5875     3.8243     1.4156 
   H  42    7.1607     2.3451     5.9701     3.9399     4.5536     2.1828 
   H  43    0.6200     5.6137     1.8396     9.7379     3.1407     5.5360 
   H  44    8.4339     3.3534     7.1532     3.1408     5.8575     3.5191 
   H  45    6.4161     1.2347     4.8685     3.1408     4.2060     2.7430 
   H  46    5.2804    10.0824     7.0025    14.4395     7.1013     9.2097 
   H  47    5.9433    10.5289     7.6411    14.8855     7.5534     9.5395 
   H  48    5.4470     9.8024     7.0973    14.1499     6.8435     8.7496 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    9.4227     0.0000 
   N  15   10.4112     1.0000     0.0000 
   C  16    4.4461     5.0881     6.0500     0.0000 
   C  17    3.4641     5.9890     6.9682     1.0083     0.0000 
   C  18    3.8521     5.6433     6.6419     1.4231     1.0083     0.0000 
   C  19    5.7471     3.7046     4.7031     1.7320     2.4032     1.9388 
   C  20    6.3765     3.0883     4.0555     2.0000     2.9185     2.7403 
   C  21    6.1518     3.6779     4.5664     1.7320     2.7403     2.9185 
   C  22    7.3558     2.0885     3.0608     3.0000     3.9075     3.6403 
   C  23    1.7321     7.7025     8.6876     2.7189     1.7320     2.2198 
   C  24    6.2325     3.5686     4.5513     2.6457     3.1279     2.3980 
   C  25    0.9999     8.6343     9.6111     3.5807     2.6458     3.2182 
   C  26    1.0000    10.3446    11.3266     5.3101     4.3589     4.8237 
   C  27    1.0000     9.3703    10.3690     4.6137     3.6055     3.7272 
   C  28    9.0102     1.0001     1.6181     4.5826     5.5462     5.3614 
   C  29    1.7320    11.1466    12.1372     6.1760     5.1961     5.5452 
   C  30    1.7321    10.2489    11.2489     5.5887     4.5826     4.6232 
   C  31    2.0000    11.1023    12.1011     6.2977     5.2915     5.4592 
   C  32   10.6257     1.6181     1.0001     6.1914     7.1616     6.9710 
   C  33   11.5650     2.5877     1.7820     7.1211     8.1037     7.9490 
   H  34    4.1351     5.7137     6.6429     0.8500     1.1368     1.9893 
   H  35    2.9965     6.4272     7.4175     1.5984     0.6201     0.9612 
   H  36    6.7716     3.1739     4.0198     2.3451     3.3528     3.4688 
   H  37    6.3050     3.9588     4.7774     2.0295     3.0085     3.3518 
   H  38    2.8291     7.0942     8.0388     2.0320     1.4158     2.3784 
   H  39    7.1581     2.2947     3.2946     2.9561     3.7692     3.3515 
   H  40    7.8942     1.5290     2.5233     3.5889     4.4672     4.1209 
   H  41    1.5967     8.3412     9.3032     3.2538     2.4060     3.1401 
   H  42    1.0812     9.1176    10.0845     4.0351     3.1512     3.7974 
   H  43    7.5842     2.9276     3.7934     4.0130     4.5435     3.7884 
   H  44    1.4158    10.4521    11.4219     5.3741     4.4727     5.0477 
   H  45    1.4158     8.8391     9.8390     4.2053     3.2069     3.2078 
   H  46   11.7834     2.5417     1.5990     7.3570     8.3199     8.0928 
   H  47   12.1523     3.1982     2.3513     7.7064     8.6943     8.5579 
   H  48   11.3763     2.7750     2.1362     6.9328     7.9302     7.8516 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.7320     1.0000     0.0000 
   C  22    1.7321     1.0001     1.7321     0.0000 
   C  23    4.0500     4.6464     4.4359     5.6292     0.0000 
   C  24    1.0000     1.7320     2.6457     2.0000     4.6167     0.0000 
   C  25    5.0179     5.5569     5.2489     6.5505     1.0001     5.6132 
   C  26    6.6937     7.2767     6.9799     8.2661     2.6458     7.2138 
   C  27    5.6659     6.4149     6.3456     7.3542     2.0000     5.9989 
   C  28    3.4641     2.6458     3.0000     1.7320     7.2782     3.6055 
   C  29    7.4603     8.1075     7.8748     9.0844     3.4641     7.8978 
   C  30    6.5539     7.3438     7.3186     8.2634     3.0000     6.8062 
   C  31    7.3979     8.1377     8.0271     9.0831     3.6055     7.7147 
   C  32    5.0580     4.2636     4.5663     3.3317     8.8937     5.0902 
   C  33    6.0457     5.2268     5.4574     4.3154     9.8341     6.0899 
   H  34    2.5622     2.6686     2.1163     3.6499     2.4891     3.4940 
   H  35    2.7561     3.4011     3.3216     4.3674     1.2968     3.3363 
   H  36    2.0295     1.0812     0.6200     1.4155     5.0545     2.8113 
   H  37    2.3451     1.5967     0.6200     2.1829     4.6262     3.2657 
   H  38    3.7082     4.0160     3.5364     5.0129     1.4157     4.5137 
   H  39    1.4156     1.0813     2.0296     0.6201     5.4518     1.4331 
   H  40    2.1829     1.5968     2.3452     0.6200     6.1755     2.1943 
   H  41    4.8092     5.2529     4.8533     6.2527     1.0813     5.4924 
   H  42    5.5478     6.0306     5.6493     7.0294     1.5967     6.1832 
   H  43    2.2901     2.6200     3.6200     2.2901     6.0068     1.4158 
   H  44    6.8560     7.3669     6.9887     8.3647     2.8293     7.4455 
   H  45    5.1406     5.9292     5.9287     6.8477     1.7732     5.4251 
   H  46    6.1648     5.4108     5.7423     4.4555    10.0516     6.1080 
   H  47    6.6600     5.8302     6.0270     4.9286    10.4228     6.7098 
   H  48    5.9889     5.1118     5.2308     4.2618     9.6516     6.1348 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.7320     0.0000 
   C  27    1.7320     1.7320     0.0000 
   C  28    8.1633     9.8919     9.0589     0.0000 
   C  29    2.6457     0.9999     2.0000    10.7422     0.0000 
   C  30    2.6458     2.0000     1.0001     9.9805     1.7321     0.0000 
   C  31    2.9999     1.7320     1.7320    10.7831     1.0000     1.0000 
   C  32    9.7711    11.5014    10.6753     1.6181    12.3578    11.5929 
   C  33   10.6931    12.4251    11.6416     2.5876    13.2962    12.5673 
   H  34    3.1863     4.9047     4.4821     5.1066     5.8312     5.4806 
   H  35    2.2822     3.9377     3.0369     6.0458     4.7198     3.9992 
   H  36    5.8682     7.5989     6.9561     2.4267     8.4948     7.9251 
   H  37    5.3619     7.0782     6.5886     3.1671     8.0065     7.5772 
   H  38    1.8397     3.5191     3.3532     6.5196     4.4726     4.3433 
   H  39    6.4074     8.0975     7.0774     2.1829     8.8743     7.9545 
   H  40    7.1130     8.8191     7.8477     1.4156     9.6177     8.7356 
   H  41    0.6200     2.1829     2.3451     7.8143     3.1511     3.2657 
   H  42    0.6199     1.4156     2.0295     8.6049     2.4059     2.8114 
   H  43    7.0061     8.5746     7.2768     3.3533     9.2173     8.0242 
   H  44    1.8397     0.6201     2.2901     9.9463     1.4157     2.6201 
   H  45    1.8396     2.2900     0.6200     8.5648     2.6200     1.4158 
   H  46   10.9377    12.6667    11.8097     2.7749    13.5153    12.7156 
   H  47   11.2714    13.0034    12.2434     3.1982    13.8824    13.1733 
   H  48   10.4796    12.2101    11.5045     2.5417    13.1029    12.4481 

              C  31      C  32      C  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   C  31    0.0000 
   C  32   12.4004     0.0000 
   C  33   13.3629     1.0000     0.0000 
   H  34    6.0821     6.6824     7.5693     0.0000 
   H  35    4.7455     7.6639     8.6201     1.7231     0.0000 
   H  36    8.6426     3.9667     4.8451     2.7243     3.9260     0.0000 
   H  37    8.2317     4.6478     5.4763     2.1756     3.6185     0.7971 
   H  38    4.8212     8.1015     8.9903     1.4210     1.5441     4.1453 
   H  39    8.8094     3.7159     4.7141     3.6968     4.1631     1.8728 
   H  40    9.5795     2.9195     3.9182     4.2610     4.8984     1.9785 
   H  41    3.5888     9.4089    10.3107     2.7492     2.1790     5.4677 
   H  42    2.9561    10.2022    11.1065     3.5461     2.8470     6.2641 
   H  43    8.9661     4.5454     5.5090     4.8508     4.7385     3.5650 
   H  44    2.2901    11.5435    12.4461     4.8812     4.1206     7.6025 
   H  45    2.2900    10.1771    11.1517     4.1714     2.6078     6.5300 
   H  46   13.5382     1.1766     0.6200     7.8582     8.8113     5.1433 
   H  47   13.9623     1.6200     0.6200     8.1323     9.2176     5.4109 
   H  48   13.2144     1.1766     0.6200     7.3216     8.4700     4.6113 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    3.5715     0.0000 
   H  39    2.5703     4.9875     0.0000 
   H  40    2.7657     5.6117     0.7971     0.0000 
   H  41    4.9117     1.3414     6.1631     6.8347     0.0000 
   H  42    5.7069     2.1354     6.9198     7.6052     0.7970     0.0000 
   H  43    4.2079     5.9248     1.7101     2.0749     6.9034     7.5842 
   H  44    7.0326     3.4641     8.2406     8.9361     2.1355     1.3415 
   H  45    6.2144     3.1863     6.5444     7.3231     2.3980     2.2859 
   H  46    5.8200     9.2768     4.7872     3.9930    10.5817    11.3741 
   H  47    6.0163     9.5524     5.3333     4.5378    10.8784    11.6750 
   H  48    5.1843     8.7385     4.7219     3.9408    10.0706    10.8676 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    8.8307     0.0000 
   H  45    6.6824     2.8059     0.0000 
   H  46    5.3922    12.7156    11.3006     0.0000 
   H  47    6.1123    13.0129    11.7581     0.8768     0.0000 
   H  48    5.6913    12.2022    11.0356     1.2400     0.8768     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0780204122
  Cl   2   -0.0780204122
   S   3   -0.1311132125
   S   4   -0.0925325834
   S   5   -0.0444737535
   O   6   -0.2730768992
   O   7   -0.4762509857
   O   8   -0.2738390770
   O   9   -0.2436972076
   O  10   -0.2846993695
   N  11   -0.2489502073
   N  12   -0.3002681464
   N  13   -0.3415267215
   N  14   -0.1347775867
   N  15   -0.1457325830
   C  16    0.1042356268
   C  17    0.1283584209
   C  18    0.2439530383
   C  19    0.1227916073
   C  20   -0.0211463555
   C  21    0.0196426516
   C  22    0.0243577126
   C  23    0.2334422192
   C  24    0.3513719753
   C  25    0.0990474483
   C  26    0.0272184650
   C  27    0.0272184650
   C  28    0.1587840860
   C  29    0.1050715496
   C  30    0.1050715496
   C  31    0.2181223627
   C  32    0.0998950610
   C  33   -0.0140499683
   H  34    0.0643531695
   H  35    0.0622401687
   H  36    0.0423260258
   H  37    0.0423260258
   H  38    0.1495876085
   H  39    0.0426717177
   H  40    0.0426717177
   H  41    0.0587378059
   H  42    0.0587378059
   H  43    0.2954495164
   H  44    0.0824957182
   H  45    0.0824957182
   H  46    0.0298334146
   H  47    0.0298334146
   H  48    0.0298334146


BOND ANGLES
  16    3   21   C3   S3   C3    119.999
  22    4   28   C3   S3  Car    119.999
  28    5   32  Car   S2  Car    108.004
  24    7   43   C2   O3   HO    120.001
  16   11   18   C3  Nam   C2     90.239
  16   11   19   C3  Nam   C2    120.001
  18   11   19   C2  Nam   C2    149.761
  17   12   23   C3  Nam   C2    119.996
  17   12   38   C3  Nam   HC    119.999
  23   12   38   C2  Nam   HC    120.006
  25   13   26   C3  Nar  Car    120.005
  25   13   27   C3  Nar  Car    119.999
  26   13   27  Car  Nar  Car    119.996
  15   14   28  Nar  Nar  Car    107.997
  14   15   32  Nar  Nar  Car    107.999
   3   16   11   S3   C3  Nam    120.001
   3   16   17   S3   C3   C3    149.766
   3   16   34   S3   C3   HC     74.881
  11   16   17  Nam   C3   C3     90.233
  11   16   34  Nam   C3   HC    165.119
  17   16   34   C3   C3   HC     74.886
  12   17   16  Nam   C3   C3    135.115
  12   17   18  Nam   C3   C2    135.117
  12   17   35  Nam   C3   HC     67.559
  16   17   18   C3   C3   C2     89.767
  16   17   35   C3   C3   HC    157.326
  18   17   35   C2   C3   HC     67.559
   6   18   11   O2   C2  Nam    135.125
   6   18   17   O2   C2   C3    135.113
  11   18   17  Nam   C2   C3     89.761
  11   19   20  Nam   C2   C2    119.999
  11   19   24  Nam   C2   C2    120.001
  20   19   24   C2   C2   C2    120.001
  19   20   21   C2   C2   C3    120.001
  19   20   22   C2   C2   C3    120.001
  21   20   22   C3   C2   C3    119.998
   3   21   20   S3   C3   C2    120.001
   3   21   36   S3   C3   HC    160.002
   3   21   37   S3   C3   HC     80.004
  20   21   36   C2   C3   HC     79.997
  20   21   37   C2   C3   HC    159.996
  36   21   37   HC   C3   HC     79.999
   4   22   20   S3   C3   C2    120.001
   4   22   39   S3   C3   HC    160.003
   4   22   40   S3   C3   HC     80.006
  20   22   39   C2   C3   HC     79.996
  20   22   40   C2   C3   HC    159.993
  39   22   40   HC   C3   HC     79.997
   8   23   12   O2   C2  Nam    120.004
   8   23   25   O2   C2   C3    120.000
  12   23   25  Nam   C2   C3    119.996
   7   24    9   O3   C2   O2    119.999
   7   24   19   O3   C2   C2    120.001
   9   24   19   O2   C2   C2    120.001
  13   25   23  Nar   C3   C2    120.001
  13   25   41  Nar   C3   HC    159.997
  13   25   42  Nar   C3   HC     80.003
  23   25   41   C2   C3   HC     80.002
  23   25   42   C2   C3   HC    159.996
  41   25   42   HC   C3   HC     79.994
  13   26   29  Nar  Car  Car    120.005
  13   26   44  Nar  Car   HC    119.997
  29   26   44  Car  Car   HC    119.998
  13   27   30  Nar  Car  Car    120.003
  13   27   45  Nar  Car   HC    120.000
  30   27   45  Car  Car   HC    119.997
   4   28    5   S3  Car   S2    126.002
   4   28   14   S3  Car  Nar    125.999
   5   28   14   S2  Car  Nar    107.999
   1   29   26   Cl  Car  Car    120.005
   1   29   31   Cl  Car  Car    119.996
  26   29   31  Car  Car  Car    119.999
   2   30   27   Cl  Car  Car    120.003
   2   30   31   Cl  Car  Car    120.004
  27   30   31  Car  Car  Car    119.993
  10   31   29   O2  Car  Car    119.997
  10   31   30   O2  Car  Car    119.999
  29   31   30  Car  Car  Car    120.004
   5   32   15   S2  Car  Nar    108.002
   5   32   33   S2  Car   C3    126.002
  15   32   33  Nar  Car   C3    125.996
  32   33   46  Car   C3   HC     90.001
  32   33   47  Car   C3   HC    179.974
  32   33   48  Car   C3   HC     89.999
  46   33   47   HC   C3   HC     90.000
  46   33   48   HC   C3   HC    179.974
  47   33   48   HC   C3   HC     90.000


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


CHIRAL ATOMS
  15   32   33   48    179.974
  15   32   33   48    179.974