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sodium (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
sodium (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate ID: AN-40200
CAS:56238-63-2
Supplier:AN PharmaTech Co Ltd

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SMILES:S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC)/c2occc2)C(=C(C1)COC(=O)N)C(=O)[O-].[Na+]	23670318
FORMULA: C16H15N4NaO8S
MASS: 446.3671
EXACT MASS: 446.0508287
INTERATOMIC DISTANCES

              S   1     Na   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
  Na   2    4.5826     0.0000 
   O   3    3.3988     4.1360     0.0000 
   O   4    3.0000     3.4641     5.2268     0.0000 
   O   5    3.6056     1.0000     3.6786     2.6457     0.0000 
   O   6    3.6055     2.0000     2.1435     4.0000     1.7321     0.0000 
   O   7    3.9388     5.8330     1.7187     6.4241     5.2955     3.8540 
   O   8    6.0836     8.8170     4.7147     8.9595     8.2258     6.8482 
   O   9    3.5649     7.4785     4.1234     6.5640     6.6449     5.8031 
   O  10    4.5826     2.9999     6.0951     1.7320     2.6457     4.3589 
   N  11    1.7320     3.4641     1.8562     3.4641     2.6458     2.0000 
   N  12    2.5887     5.8382     2.4254     5.4539     5.0655     4.0892 
   N  13    4.3111     7.8210     4.0935     7.2948     7.0646     6.0068 
   N  14    4.5826     4.5826     6.9468     1.7321     4.0000     5.5678 
   C  15    1.0000     4.3589     2.4230     3.6055     3.4641     3.0000 
   C  16    1.9388     4.8521     1.8561     4.5837     4.0663     3.1688 
   C  17    2.4033     4.0601     0.9999     4.4724     3.3901     2.2360 
   C  18    2.0000     2.6458     2.5887     2.6458     1.7321     1.7320 
   C  19    1.7321     3.0000     3.5189     1.7320     2.0000     2.6458 
   C  20    1.0001     4.0000     3.8481     2.0000     3.0000     3.4641 
   C  21    2.6458     2.6457     4.3172     1.0000     1.7320     3.0000 
   C  22    3.0000     1.7321     2.6974     3.0000     1.0001     1.0000 
   C  23    3.5467     6.2709     2.3741     6.3146     5.6047     4.3735 
   C  24    4.3036     7.2709     3.3277     7.1839     6.5983     5.3672 
   C  25    5.2344     7.8171     3.7186     8.0460     7.2313     5.8492 
   C  26    4.0000     3.6055     6.0477     1.0000     2.9999     4.5826 
   C  27    5.6035     7.5720     3.4410     8.2348     7.0983     5.5731 
   C  28    6.5941     8.4639     4.3604     9.2329     8.0361     6.4649 
   C  29    6.8520     9.1787     5.0431     9.6410     8.6751     7.1821 
   C  30    3.9716     8.1994     5.0680     6.9059     7.3161     6.6295 
   H  31    1.1310     5.2011     2.9426     4.1083     4.2904     3.8277 
   H  32    1.6370     5.2152     2.4762     4.5172     4.3641     3.6580 
   H  33    1.5968     3.9399     4.3625     1.4332     2.9560     3.7220 
   H  34    1.0813     4.5875     4.3185     2.1943     3.5889     4.0761 
   H  35    2.5506     6.2446     3.0282     5.5231     5.4197     4.5821 
   H  36    2.8114     2.0783     3.9223     1.5967     1.1266     2.4267 
   H  37    3.2657     2.3874     4.7178     1.0813     1.6278     3.1671 
   H  38    5.3455     7.0173     2.9068     7.8534     6.5829     5.0173 
   H  39    7.0332     8.6006     4.5661     9.5823     8.2386     6.6131 
   H  40    7.4473     9.7864     5.6523    10.2536     9.2917     7.7882 
   H  41    5.1928     4.8212     7.4579     2.2901     4.3433     5.9770 
   H  42    4.4187     5.0104     7.0374     1.8397     4.3433     5.8194 
   H  43    3.4535     7.8032     4.9205     6.3443     6.8927     6.3252 
   H  44    4.3219     8.6742     5.6633     7.1800     7.7679     7.1642 
   H  45    4.5154     8.6219     5.2847     7.4768     7.7659     6.9757 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    2.9963     0.0000 
   O   9    2.9999     3.0882     0.0000 
   O  10    7.5388    10.2845     8.1231     0.0000 
   N  11    2.9818     5.7222     4.0162     4.5826     0.0000 
   N  12    1.7321     3.5128     1.7320     6.8448     2.4230     0.0000 
   N  13    2.6457     2.0886     0.9999     8.7759     4.4230     2.0000 
   N  14    8.1522    10.6320     8.0972     1.7321     5.1962     7.1192 
   C  15    2.9850     5.3541     3.2181     5.0000     1.0000     1.8562 
   C  16    2.0000     4.3965     2.6457     5.8965     1.4230     1.0000 
   C  17    1.9952     4.8415     3.5807     5.5440     1.0083     1.8562 
   C  18    3.9339     6.7204     4.9249     3.6055     1.0000     3.3988 
   C  19    4.6990     7.3150     5.1583     2.9999     1.7321     3.8481 
   C  20    4.7010     7.0308     4.5645     3.6055     2.0000     3.5189 
   C  21    5.6272     8.3024     6.1428     2.0000     2.6458     4.8466 
   C  22    4.2961     7.2278     5.7470     3.4641     1.7320     4.1204 
   C  23    0.9999     2.6766     2.0000     7.6081     3.0502     1.0001 
   C  24    1.7320     1.7820     1.7320     8.5420     4.0187     1.7320 
   C  25    2.0000     1.0000     2.6457     9.3273     4.7522     2.6458 
   C  26    7.3385     9.9345     7.5638     1.0000     4.3589     6.4363 
   C  27    1.8366     1.6181     3.5129     9.3754     4.8125     3.0884 
   C  28    2.8220     1.6181     4.2636    10.3550     5.8033     4.0554 
   C  29    3.3805     1.0000     4.0553    10.8753     6.2929     4.2636 
   C  30    3.9999     3.7045     1.0000     8.5461     4.7479     2.6457 
   H  31    3.0308     4.9621     2.4930     5.6321     1.8345     1.4996 
   H  32    2.4282     4.4641     2.2822     5.9553     1.7539     0.9545 
   H  33    5.2991     7.6501     5.1463     3.1102     2.5068     4.1386 
   H  34    5.0059     7.1367     4.4820     3.8981     2.5068     3.6603 
   H  35    2.2900     3.5833     1.2347     7.0090     2.7841     0.6200 
   H  36    5.3456     8.1267     6.1660     2.1942     2.4060     4.7475 
   H  37    6.1160     8.8520     6.7529     1.4331     3.1512     5.4233 
   H  38    1.4355     2.2159     3.6765     8.9229     4.3997     2.9448 
   H  39    3.1618     2.2160     4.8590    10.6317     6.1271     4.5405 
   H  40    3.9982     1.4537     4.5404    11.4948     6.9124     4.8590 
   H  41    8.7112    11.2287     8.7148     1.8397     5.7415     7.7168 
   H  42    8.1384    10.5012     7.8581     2.2901     5.2331     6.9960 
   H  43    4.0477     4.1700     1.1766     8.0044     4.3871     2.5120 
   H  44    4.6200     4.1622     1.6201     8.8550     5.2463     3.2380 
   H  45    4.0477     3.2906     1.1766     9.0976     5.1581     2.9083 

              N  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    8.8905     0.0000 
   C  15    3.7819     5.2915     0.0000 
   C  16    3.0000     6.2852     1.0083     0.0000 
   C  17    3.7820     6.2045     1.4231     1.0083     0.0000 
   C  18    5.3949     4.3590     1.7320     2.4032     1.9388     0.0000 
   C  19    5.7783     3.4641     2.0000     2.9186     2.7404     1.0001 
   C  20    5.3037     3.6055     1.7321     2.7404     2.9186     1.7321 
   C  21    6.7773     2.6458     3.0000     3.9075     3.6403     1.7321 
   C  22    6.1127     4.5826     2.6457     3.1279     2.3980     1.0000 
   C  23    1.7321     8.0100     2.7189     1.7320     2.2198     4.0500 
   C  24    1.0000     8.8509     3.5806     2.6457     3.2181     5.0178 
   C  25    1.7321     9.7374     4.4461     3.4641     3.8521     5.7471 
   C  26    8.2920     1.0001     4.5826     5.5462     5.3614     3.4641 
   C  27    2.6767     9.9568     4.7129     3.7046     3.8317     5.7704 
   C  28    3.3318    10.9559     5.7114     4.7031     4.8152     6.7527 
   C  29    3.0608    11.3413     6.0506     5.0579     5.3478     7.2755 
   C  30    1.7320     8.3227     3.8521     3.4641     4.4461     5.5840 
   H  31    3.1877     5.7127     0.8500     1.1368     1.9893     2.5622 
   H  32    2.8221     6.1701     0.9611     0.6201     1.5984     2.6428 
   H  33    5.9079     2.9899     2.3451     3.3528     3.4688     2.0295 
   H  34    5.3002     3.6167     2.0295     3.0085     3.3518     2.3451 
   H  35    1.7733     7.1332     2.0319     1.4157     2.3784     3.7082 
   H  36    6.7233     3.1512     2.9562     3.7693     3.3516     1.4157 
   H  37    7.3706     2.4060     3.5889     4.4672     4.1209     2.1829 
   H  38    2.9537     9.5832     4.4101     3.4125     3.3989     5.3283 
   H  39    3.9407    11.3120     6.1192     5.1146     5.1241     7.0469 
   H  40    3.5405    11.9505     6.6590     5.6699     5.9678     7.8954 
   H  41    9.5027     0.6200     5.8809     6.8683     6.7483     4.8708 
   H  42    8.6917     0.6200     5.2101     6.2164     6.2358     4.4727 
   H  43    2.1114     7.7299     3.4448     3.1995     4.2046     5.1660 
   H  44    2.2901     8.5187     4.3153     4.0131     5.0080     6.0400 
   H  45    1.5200     8.9191     4.3103     3.8121     4.7567     6.0369 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.0000     1.7320     0.0000 
   C  22    1.7321     2.6458     2.0000     0.0000 
   C  23    4.6465     4.4360     5.6292     4.6167     0.0000 
   C  24    5.5569     5.2489     6.5505     5.6131     1.0000     0.0000 
   C  25    6.3766     6.1519     7.3558     6.2325     1.7321     1.0000 
   C  26    2.6457     2.9999     1.7320     3.6055     7.2782     8.1632 
   C  27    6.5182     6.4449     7.4581     6.1030     2.0886     1.7821 
   C  28    7.5142     7.4435     8.4489     7.0468     3.0608     2.5876 
   C  29    7.9546     7.7643     8.9223     7.6762     3.3317     2.5876 
   C  30    5.6672     4.9410     6.6149     6.4719     3.0000     2.6457 
   H  31    2.6687     2.1163     3.6499     3.4940     2.4891     3.1862 
   H  32    2.9565     2.5668     3.9559     3.4838     1.9150     2.6821 
   H  33    1.0812     0.6199     1.4155     2.8113     5.0545     5.8681 
   H  34    1.5967     0.6200     2.1829     3.2657     4.6262     5.3618 
   H  35    4.0160     3.5364     5.0128     4.5136     1.4158     1.8397 
   H  36    1.0813     2.0296     0.6200     1.4332     5.4519     6.4074 
   H  37    1.5967     2.3451     0.6200     2.1943     6.1755     7.1129 
   H  38    6.1252     6.1326     7.0393     5.5946     1.9696     1.9763 
   H  39    7.8537     7.8476     8.7635     7.2632     3.5404     3.1610 
   H  40    8.5708     8.3679     9.5403     8.2931     3.9407     3.1610 
   H  41    4.0130     4.2100     3.1408     5.0105     8.5968     9.4488 
   H  42    3.5191     3.4849     2.8292     4.8213     7.9208     8.7201 
   H  43    5.1719     4.4009     6.0983     6.0884     3.0634     2.9083 
   H  44    6.0447     5.2571     6.9639     6.9557     3.6201     3.2380 
   H  45    6.1850     5.4979     7.1479     6.8899     3.0634     2.5121 

              C  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    9.0102     0.0000 
   C  27    1.0001     9.1624     0.0000 
   C  28    1.6181    10.1572     1.0000     0.0000 
   C  29    1.6180    10.5963     1.6180     1.0000     0.0000 
   C  30    3.4641     7.8950     4.3965     5.0580     4.7030     0.0000 
   H  31    4.1351     5.1066     4.5736     5.5499     5.7524     3.0372 
   H  32    3.5986     5.5058     3.9892     4.9723     5.2158     2.9965 
   H  33    6.7716     2.4267     7.0559     8.0551     8.3836     5.4729 
   H  34    6.3050     3.1671     6.6846     7.6754     7.9230     4.7362 
   H  35    2.8292     6.5195     3.4316     4.3522     4.4272     2.0699 
   H  36    7.1582     2.1828     7.1821     8.1608     8.6911     6.7207 
   H  37    7.8942     1.4156     7.9521     8.9355     9.4441     7.2342 
   H  38    1.4537     8.7584     0.6199     1.4537     2.2159     4.6190 
   H  39    2.2160    10.4851     1.4537     0.6200     1.4537     5.6699 
   H  40    2.2160    11.2113     2.2160     1.4538     0.6200     5.1145 
   H  41   10.3265     1.4158    10.5246    11.5225    11.9262     8.9425 
   H  42    9.6351     1.4158     9.9153    10.9152    11.2487     8.0160 
   H  43    3.8121     7.3274     4.6895     5.4275     5.1588     0.6201 
   H  44    4.0130     8.1554     4.9666     5.5838     5.1614     0.6201 
   H  45    3.1995     8.4699     4.1757     4.7410     4.2887     0.6200 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.6030     0.0000 
   H  33    2.7243     3.1861     0.0000 
   H  34    2.1756     2.7133     0.7971     0.0000 
   H  35    1.4209     1.0739     4.1452     3.5714     0.0000 
   H  36    3.6968     3.9144     1.8728     2.5703     4.9875     0.0000 
   H  37    4.2610     4.5486     1.9785     2.7657     5.6117     0.7970 
   H  38    4.3770     3.7775     6.7331     6.4203     3.3799     6.7293 
   H  39    6.0204     5.4315     8.4521     8.1128     4.8799     8.4407 
   H  40    6.3407     5.8129     8.9876     8.5144     4.9952     9.3111 
   H  41    6.3216     6.7704     3.5974     4.2354     7.7425     3.5955 
   H  42    5.5462     6.0415     2.8666     3.3916     6.9571     3.3946 
   H  43    2.6038     2.6673     4.9133     4.1618     1.8960     6.2389 
   H  44    3.4779     3.5103     5.7539     4.9889     2.6458     7.1137 
   H  45    3.5268     3.4077     6.0441     5.3207     2.3964     7.2235 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    7.5100     0.0000 
   H  39    9.2257     1.7289     0.0000 
   H  40   10.0634     2.7973     1.7289     0.0000 
   H  41    2.8161    10.1381    11.8667    12.5373     0.0000 
   H  42    2.7170     9.5738    11.2989    11.8511     1.0739     0.0000 
   H  43    6.7183     4.8400     6.0279     5.6052     8.3492     7.4121 
   H  44    7.5837     5.2142     6.2005     5.5317     9.1360     8.1740 
   H  45    7.7653     4.4737     5.3600     4.6549     9.5391     8.6220 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    0.8769     0.0000 
   H  45    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1    0.0000000000
  Na   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5   -0.5000000000
   O   6   -0.5000000000
   O   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   N  11    0.0000000000
   N  12    0.0000000000
   N  13    0.0000000000
   N  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000
   C  23    0.0000000000
   C  24    0.0000000000
   C  25    0.0000000000
   C  26    0.0000000000
   C  27    0.0000000000
   C  28    0.0000000000
   C  29    0.0000000000
   C  30    0.0000000000
   H  31    0.0000000000
   H  32    0.0000000000
   H  33    0.0000000000
   H  34    0.0000000000
   H  35    0.0000000000
   H  36    0.0000000000
   H  37    0.0000000000
   H  38    0.0000000000
   H  39    0.0000000000
   H  40    0.0000000000
   H  41    0.0000000000
   H  42    0.0000000000
   H  43    0.0000000000
   H  44    0.0000000000
   H  45    0.0000000000


BOND ANGLES
  15    1   20   C3   S3   C3    120.001
  21    4   26   C3   O3   C2    119.999
  25    8   29  Car   O2  Car    108.000
  13    9   30   N2   O2   C3    119.999
  15   11   17   C3  Nam   C2     90.239
  15   11   18   C3  Nam   C2    120.001
  17   11   18   C2  Nam   C2    149.761
  16   12   23   C3  Nam   C2    119.993
  16   12   35   C3  Nam   HC    120.003
  23   12   35   C2  Nam   HC    120.004
   9   13   24   O2   N2   C2    119.999
  26   14   41   C2  Nam   HC    120.000
  26   14   42   C2  Nam   HC    119.998
  41   14   42   HC  Nam   HC    120.002
   1   15   11   S3   C3  Nam    120.001
   1   15   16   S3   C3   C3    149.766
   1   15   31   S3   C3   HC     74.881
  11   15   16  Nam   C3   C3     90.233
  11   15   31  Nam   C3   HC    165.119
  16   15   31   C3   C3   HC     74.886
  12   16   15  Nam   C3   C3    135.111
  12   16   17  Nam   C3   C2    135.122
  12   16   32  Nam   C3   HC     67.560
  15   16   17   C3   C3   C2     89.767
  15   16   32   C3   C3   HC     67.551
  17   16   32   C2   C3   HC    157.318
   3   17   11   O2   C2  Nam    135.121
   3   17   16   O2   C2   C3    135.118
  11   17   16  Nam   C2   C3     89.761
  11   18   19  Nam   C2   C2    120.001
  11   18   22  Nam   C2  Cac    120.001
  19   18   22   C2   C2  Cac    119.998
  18   19   20   C2   C2   C3    119.998
  18   19   21   C2   C2   C3    120.001
  20   19   21   C3   C2   C3    120.001
   1   20   19   S3   C3   C2    119.998
   1   20   33   S3   C3   HC    160.007
   1   20   34   S3   C3   HC     79.998
  19   20   33   C2   C3   HC     79.995
  19   20   34   C2   C3   HC    160.004
  33   20   34   HC   C3   HC     80.009
   4   21   19   O3   C3   C2    119.999
   4   21   36   O3   C3   HC    159.996
   4   21   37   O3   C3   HC     80.006
  19   21   36   C2   C3   HC     80.006
  19   21   37   C2   C3   HC    159.996
  36   21   37   HC   C3   HC     79.990
   5   22    6 O.co2  Cac O.co2    120.001
   5   22   18 O.co2  Cac   C2    119.998
   6   22   18 O.co2  Cac   C2    120.001
   7   23   12   O2   C2  Nam    120.004
   7   23   24   O2   C2   C2    120.003
  12   23   24  Nam   C2   C2    119.993
  13   24   23   N2   C2   C2    120.004
  13   24   25   N2   C2  Car    119.997
  23   24   25   C2   C2  Car    119.999
   8   25   24   O2  Car   C2    126.001
   8   25   27   O2  Car  Car    108.002
  24   25   27   C2  Car  Car    125.997
   4   26   10   O3   C2   O2    120.001
   4   26   14   O3   C2  Nam    120.001
  10   26   14   O2   C2  Nam    119.998
  25   27   28  Car  Car  Car    107.999
  25   27   38  Car  Car   HC    125.998
  28   27   38  Car  Car   HC    126.004
  27   28   29  Car  Car  Car    107.998
  27   28   39  Car  Car   HC    126.003
  29   28   39  Car  Car   HC    125.999
   8   29   28   O2  Car  Car    108.001
   8   29   40   O2  Car   HC    126.000
  28   29   40  Car  Car   HC    125.998
   9   30   43   O2   C3   HC     90.001
   9   30   44   O2   C3   HC    179.974
   9   30   45   O2   C3   HC     90.002
  43   30   44   HC   C3   HC     90.000
  43   30   45   HC   C3   HC    179.974
  44   30   45   HC   C3   HC     89.998


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


CHIRAL ATOMS
  39   28   29   40      0.026
  39   28   29   40      0.026