Sign In Join Free

Products Information

2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid ID: AN-12074
CAS:78110-38-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:S(=O)(=O)(O)N1[C@H]([C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)/c2nc(sc2)N)C1=O)C	5742832
FORMULA: C13H17N5O8S2
MASS: 435.4328
EXACT MASS: 435.0518545
INTERATOMIC DISTANCES

              S   1      S   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    6.6376     0.0000 
   O   3    2.4142     6.4474     0.0000 
   O   4    0.9999     7.5205     3.2004     0.0000 
   O   5    1.0000     7.1894     1.8477     1.4142     0.0000 
   O   6    1.0000     6.1990     3.2004     1.4142     2.0000     0.0000 
   O   7    3.8285     2.8220     3.8396     4.7419     4.3728     3.4918 
   O   8    4.9900     4.2637     3.3156     5.9773     4.9160     5.2566 
   O   9    7.3863     6.0262     5.2828     8.3298     7.0965     7.7944 
   O  10    6.4276     6.7873     4.1024     7.2899     5.9486     7.0173 
   N  11    1.0000     5.7928     1.8478     2.0000     1.4142     1.4141 
   N  12    3.4143     4.0554     2.4142     4.4142     3.5577     3.5576 
   N  13    5.4142     3.3318     4.0813     6.4142     5.5058     5.5057 
   N  14    6.6668     1.6181     5.8876     7.6330     7.0085     6.4631 
   N  15    8.1903     1.7820     7.6288     9.1182     8.6327     7.8510 
   C  16    1.8478     4.8115     2.4142     2.7979     2.4142     1.7320 
   C  17    2.4143     4.7031     1.8478     3.4142     2.6132     2.6131 
   C  18    1.8478     5.7031     0.9999     2.7979     1.7320     2.4142 
   C  19    2.4143     4.3513     3.4142     3.2005     3.2005     1.8478 
   C  20    4.0090     3.0608     3.3901     4.9900     4.3363     3.9165 
   C  21    4.9900     2.5876     4.1118     5.9773     5.2566     4.9160 
   C  22    5.6845     5.0580     3.7072     6.6439     5.4634     6.0644 
   C  23    5.6846     1.6180     5.0568     6.6440     6.0645     5.4635 
   C  24    5.0664     5.6756     2.8892     5.9803     4.7121     5.5796 
   C  25    6.4000     4.5775     4.5978     7.3838     6.2845     6.6651 
   C  26    5.6635     1.0000     5.4625     6.5642     6.1940     5.2709 
   C  27    6.4597     5.9151     4.3004     7.3862     6.1263     6.9226 
   C  28    7.1905     1.0000     6.6746     8.1201     7.6376     6.8610 
   H  29    1.4760     5.1893     2.7126     2.3339     2.2511     1.1356 
   H  30    2.7127     4.9717     1.4760     3.6961     2.6857     3.0829 
   H  31    2.0239     4.9329     3.4700     2.6963     2.9173     1.2968 
   H  32    2.8861     4.1624     4.0342     3.5698     3.7395     2.1622 
   H  33    2.8862     3.7822     3.4701     3.7395     3.5699     2.4321 
   H  34    3.7627     4.3522     2.3320     4.7546     3.7529     4.0288 
   H  35    1.4158     8.0429     3.2361     0.6200     1.3895     2.0195 
   H  36    6.0107     4.0159     4.3816     7.0049     5.9781     6.2062 
   H  37    6.8793     4.3690     5.1700     7.8713     6.8176     7.0829 
   H  38    6.8236     5.1526     4.8836     7.7937     6.6350     7.1483 
   H  39    5.5919     6.1488     3.3252     6.4796     5.1702     6.1487 
   H  40    4.7490     6.1097     2.4508     5.6191     4.2974     5.3513 
   H  41    4.5646     5.2332     2.5311     5.5056     4.2948     5.0225 
   H  42    5.2027     1.4537     5.2290     6.0720     5.7980     4.7453 
   H  43    7.8752     6.6159     5.6989     8.8015     7.5331     8.3239 
   H  44    8.5097     1.9172     8.0880     9.4130     9.0051     8.1079 
   H  45    8.5249     2.3266     7.7996     9.4729     8.9099     8.2437 

              O   7      O   8      O   9      O  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    3.0001     0.0000 
   O   9    5.5678     2.6457     0.0000 
   O  10    5.5678     2.6458     1.7321     0.0000 
   N  11    2.9713     4.0089     6.4598     5.6112     0.0000 
   N  12    1.7321     1.7321     4.3589     4.0000     2.4143     0.0000 
   N  13    2.6457     1.0001     3.0000     3.4642     4.4142     2.0000 
   N  14    2.9964     3.0884     4.4633     5.3932     5.7121     3.5129 
   N  15    4.3771     4.8529     5.8520     7.0124     7.2815     5.2267 
   C  16    1.9912     3.5722     6.1676     5.5805     1.0000     1.8478 
   C  17    2.0000     2.6458     5.1962     4.5827     1.4142     1.0000 
   C  18    2.9773     3.2111     5.5399     4.6199     1.0001     1.8478 
   C  19    1.7072     4.1118     6.7564     6.3627     1.8478     2.4142 
   C  20    1.0000     2.0000     4.5826     4.5826     3.0402     1.0000 
   C  21    1.7321     1.7321     4.0000     4.3589     4.0089     1.7320 
   C  22    4.0000     1.0000     1.7321     1.7321     4.7419     2.6457 
   C  23    2.0000     2.6458     4.5826     5.1962     4.7419     2.6458 
   C  24    4.1231     1.4141     2.3942     1.5060     4.1919     2.5036 
   C  25    4.1231     1.4142     1.5060     2.3943     5.4221     3.1196 
   C  26    1.8366     3.5129     5.5796     6.1233     4.8020     3.0883 
   C  27    5.0000     1.9999     1.0001     1.0001     5.5587     3.6055 
   C  28    3.3805     4.0554     5.4209     6.3930     6.2825     4.2636 
   H  29    2.4122     4.1911     6.7792     6.1443     0.9538     2.4678 
   H  30    2.4278     2.2817     4.7194     3.9991     1.7481     0.9539 
   H  31    2.3273     4.6117     7.2450     6.7428     1.7093     2.8861 
   H  32    1.8079     4.5257     7.1674     6.8762     2.4321     2.8862 
   H  33    1.0874     3.6489     6.2910     6.0227     2.1623     2.0239 
   H  34    2.2901     1.2347     3.7980     3.3801     2.7766     0.6199 
   H  35    5.2409     6.2329     8.4786     7.3337     2.3716     4.7547 
   H  36    3.5249     1.0698     2.1242     2.8243     5.0187     2.6489 
   H  37    4.3156     1.9038     1.6788     2.9035     5.8898     3.5256 
   H  38    4.7270     1.9038     0.8901     2.0632     5.8635     3.6355 
   H  39    4.7270     1.9037     2.0632     0.8902     4.7490     3.1228 
   H  40    4.3157     1.9038     2.9036     1.6788     3.9408     2.6112 
   H  41    3.5248     1.0697     2.8243     2.1243     3.6551     1.8847 
   H  42    1.4355     3.6766     5.9314     6.3204     4.3892     2.9448 
   H  43    6.1809     3.2379     0.6199     1.8397     6.9692     4.9340 
   H  44    4.6812     5.4144     6.4720     7.6209     7.6305     5.6754 
   H  45    4.7526     4.8561     5.5684     6.8418     7.5901     5.4300 

              N  13      N  14      N  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    2.0886     0.0000 
   N  15    3.8542     1.7819     0.0000 
   C  16    3.7739     4.8355     6.3427     0.0000 
   C  17    3.0000     4.3965     6.0457     1.0000     0.0000 
   C  18    3.7739     5.3457     7.0244     1.4142     1.0001     0.0000 
   C  19    4.0812     4.7034     6.0167     1.0000     1.8477     2.4143 
   C  20    1.7320     2.6767     4.3154     2.2129     1.7321     2.7104 
   C  21    1.0000     1.7820     3.5201     3.2111     2.6457     3.5722 
   C  22    1.7321     3.7046     5.3865     4.4376     3.4641     3.8462 
   C  23    1.7320     1.0000     2.5875     3.8463     3.4641     4.4376 
   C  24    2.3942     4.4738     6.2155     4.0879     3.0881     3.2245 
   C  25    1.5060     3.0713     4.6255     4.9673     4.0576     4.6032 
   C  26    2.6767     1.6181     2.5876     3.8276     3.7046     4.7046 
   C  27    2.6458     4.4621     6.0397     5.3501     4.3589     4.6125 
   C  28    3.0608     1.0000     0.9999     5.3429     5.0580     6.0421 
   H  29    4.3829     5.3494     6.7891     0.6200     1.5906     1.7480 
   H  30    2.8215     4.4634     6.1804     1.5906     0.6201     0.9539 
   H  31    4.6517     5.3233     6.6186     1.1766     2.1622     2.4926 
   H  32    4.3770     4.7272     5.8914     1.6200     2.4321     3.0343 
   H  33    3.5277     4.0837     5.4190     1.1766     1.7093     2.4926 
   H  34    1.7732     3.5833     5.3489     2.3699     1.4158     2.0243 
   H  35    6.7456     8.0755     9.6060     3.2635     3.7628     3.0219 
   H  36    0.8902     2.5694     4.2158     4.4879     3.6234     4.2632 
   H  37    1.6788     2.7887     4.2044     5.3635     4.4985     5.1146 
   H  38    2.1243     3.6101     5.0781     5.4751     4.5353     4.9973 
   H  39    2.8242     4.8595     6.5593     4.6917     3.6933     3.7657 
   H  40    2.9035     4.9921     6.7528     3.9833     3.0022     2.9455 
   H  41    2.0631     4.1454     5.9168     3.4895     2.4900     2.7171 
   H  42    2.9537     2.2160     3.1609     3.3958     3.4125     4.4022 
   H  43    3.6200     5.0380     6.3637     6.7231     5.7415     6.0277 
   H  44    4.4144     2.3266     0.6201     6.6686     6.4475     7.4382 
   H  45    3.8749     1.9172     0.6200     6.6801     6.3024     7.2599 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.3619     0.0000 
   C  21    3.3155     0.9999     0.0000 
   C  22    5.0567     3.0000     2.6458     0.0000 
   C  23    3.7072     1.7320     1.0000     3.4641     0.0000 
   C  24    4.8568     3.1623     3.1196     1.0000     4.0576     0.0000 
   C  25    5.4361     3.1622     2.5036     1.0000     3.0880     2.0000 
   C  26    3.4312     2.0886     1.7821     4.3965     1.0000     4.8992 
   C  27    6.0194     3.9999     3.6055     1.0000     4.3589     1.4141 
   C  28    5.0329     3.3317     2.5876     4.7031     1.6180     5.4542 
   H  29    0.9539     2.7811     3.7807     5.0479     4.3519     4.6631 
   H  30    2.4678     1.9144     2.6814     2.9961     3.5980     2.5200 
   H  31    0.6201     2.9496     3.9185     5.5274     4.3272     5.2437 
   H  32    0.6200     2.6470     3.5243     5.4972     3.7546     5.3720 
   H  33    0.6199     1.7963     2.7204     4.6215     3.0873     4.5222 
   H  34    3.0173     1.4158     1.8397     2.0699     2.8292     1.8848 
   H  35    3.7602     5.4094     6.3804     6.8296     7.0968     6.0985 
   H  36    4.8934     2.5815     1.8848     1.1766     2.4901     2.0939 
   H  37    5.7467     3.4094     2.6112     1.6200     3.0021     2.6199 
   H  38    5.9940     3.7556     3.1229     1.1767     3.6933     2.0939 
   H  39    5.4739     3.7555     3.6354     1.1765     4.5352     0.6199 
   H  40    4.8337     3.4095     3.5257     1.6200     4.4985     0.6200 
   H  41    4.2404     2.5815     2.6488     1.1766     3.6233     0.6200 
   H  42    2.8977     1.9696     1.9763     4.6191     1.4538     5.0088 
   H  43    7.3406     5.1927     4.6199     2.2900     5.1927     2.8242 
   H  44    6.2616     4.7308     4.0025     5.9818     3.0317     6.7919 
   H  45    6.4283     4.5737     3.6991     5.2832     2.8491     6.1672 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.0812     0.0000 
   C  27    1.4142     5.3215     0.0000 
   C  28    4.0607     1.6180     5.4582     0.0000 
   H  29    5.5873     4.2304     5.9495     5.7926     0.0000 
   H  30    3.6882     3.9886     3.8401     5.2152     2.1456     0.0000 
   H  31    5.9672     4.0312     6.4680     5.6394     0.7642     2.7650 
   H  32    5.7949     3.3157     6.4774     4.9337     1.4967     3.0498 
   H  33    4.9261     2.8399     5.6037     4.4303     1.4158     2.3029 
   H  34    2.6489     3.4315     3.0074     4.4272     2.9836     1.0733 
   H  35    7.6220     7.0739     7.5125     8.6062     2.8582     3.9617 
   H  36    0.6199     3.4767     1.9037     3.5689     5.1063     3.3210 
   H  37    0.6199     4.0004     1.9038     3.7421     5.9815     4.1803 
   H  38    0.6200     4.6898     1.0698     4.5838     6.0935     4.1164 
   H  39    2.0939     5.4166     1.0697     5.8540     5.2589     3.1133 
   H  40    2.6200     5.2825     1.9038     5.9568     4.5202     2.3931 
   H  41    2.0939     4.4083     1.9038     5.0986     4.0744     1.9435 
   H  42    4.4254     0.6200     5.5816     2.2160     3.7445     3.7770 
   H  43    2.1242     6.1910     1.4158     5.9806     7.3300     5.2416 
   H  44    5.2378     2.8491     6.6520     1.4158     7.0791     6.6253 
   H  45    4.4485     3.0317     5.8517     1.4158     7.1578     6.3806 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.2400     0.8768     0.0000 
   H  34    3.4626     3.5031     2.6434     0.0000 
   H  35    3.2836     4.1600     4.2737     5.0342     0.0000 
   H  36    5.4421     5.2258     4.3639     2.2516     7.2820     0.0000 
   H  37    6.3044     6.0556     5.2032     3.1168     8.1363     0.8767 
   H  38    6.5091     6.3737     5.5008     3.1197     7.9958     1.2400 
   H  39    5.8529     5.9916     5.1421     2.5036     6.5596     2.3532 
   H  40    5.1581     5.3869     4.5708     2.0256     5.6865     2.6924 
   H  41    4.6373     4.7523     3.9022     1.2671     5.6678     2.0000 
   H  42    3.4816     2.7309     2.3325     3.3799     6.6017     3.8080 
   H  43    7.8173     7.7636     6.8868     4.3589     8.9209     2.7432 
   H  44    6.8479     6.0787     5.6826     5.8415     9.9217     4.8156 
   H  45    7.0393     6.3469     5.8195     5.4840     9.9393     4.1071 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    2.6923     2.0000     0.0000 
   H  40    3.2400     2.6924     0.8768     0.0000 
   H  41    2.6923     2.3533     1.2400     0.8769     0.0000 
   H  42    4.4162     5.0435     5.5623     5.3309     4.4726     0.0000 
   H  43    2.2500     1.5059     2.3942     3.2672     3.3151     6.5492 
   H  44    4.8233     5.6964     7.1514     7.3178     6.4718     3.3664 
   H  45    3.9695     4.8455     6.4594     6.7317     5.9257     3.6317 

              H  43      H  44      H  45
              ---------------------------------
   H  43    0.0000 
   H  44    6.9829     0.0000 
   H  45    6.0462     1.0738     0.0000 



ATOMIC CHARGES
   S   1    0.1687605350
   S   2   -0.0604090010
   O   3   -0.2718419480
   O   4   -0.2375921925
   O   5   -0.1264043505
   O   6   -0.1264043505
   O   7   -0.2683191287
   O   8   -0.3756100655
   O   9   -0.4777955960
   O  10   -0.2464010162
   N  11   -0.1456210571
   N  12   -0.2968977835
   N  13   -0.0765644017
   N  14   -0.2233360433
   N  15   -0.3375060592
   C  16    0.0749258093
   C  17    0.1216139038
   C  18    0.2585580552
   C  19   -0.0423623861
   C  20    0.2683885286
   C  21    0.1897941265
   C  22    0.2280990737
   C  23    0.1066712885
   C  24   -0.0119213424
   C  25   -0.0119213424
   C  26    0.0066618956
   C  27    0.3511776567
   C  28    0.1561612921
   H  29    0.0540269072
   H  30    0.0614486093
   H  31    0.0248811958
   H  32    0.0248811958
   H  33    0.0248811958
   H  34    0.1498864954
   H  35    0.2462739751
   H  36    0.0274337017
   H  37    0.0274337017
   H  38    0.0274337017
   H  39    0.0274337017
   H  40    0.0274337017
   H  41    0.0274337017
   H  42    0.0716335558
   H  43    0.2951849814
   H  44    0.1441977886
   H  45    0.1441977886


BOND ANGLES
   4    1    5   O3  So2   O2     90.004
   4    1    6   O3  So2   O2     90.004
   4    1   11   O3  So2  Nam    179.974
   5    1    6   O2  So2   O2    179.974
   5    1   11   O2  So2  Nam     90.000
   6    1   11   O2  So2  Nam     89.992
  26    2   28  Car   S2  Car    107.998
   1    4   35  So2   O3   HO    120.000
  13    8   22   N2   O2   C3    120.004
  27    9   43   C2   O3   HO    120.000
   1   11   16  So2  Nam   C3    135.005
   1   11   18  So2  Nam   C2    134.994
  16   11   18   C3  Nam   C2     90.000
  17   12   20   C3  Nam   C2    119.997
  17   12   34   C3  Nam   HC    120.004
  20   12   34   C2  Nam   HC    119.999
   8   13   21   O2   N2   C2    120.004
  23   14   28  Car  Nar  Car    107.997
  28   15   44  Car  Npl   HC    120.000
  28   15   45  Car  Npl   HC    120.010
  44   15   45   HC  Npl   HC    119.990
  11   16   17  Nam   C3   C3     90.006
  11   16   19  Nam   C3   C3    135.003
  11   16   29  Nam   C3   HC     67.499
  17   16   19   C3   C3   C3    134.992
  17   16   29   C3   C3   HC    157.505
  19   16   29   C3   C3   HC     67.503
  12   17   16  Nam   C3   C3    135.008
  12   17   18  Nam   C3   C2    134.992
  12   17   30  Nam   C3   HC     67.497
  16   17   18   C3   C3   C2     90.000
  16   17   30   C3   C3   HC    157.495
  18   17   30   C2   C3   HC     67.495
   3   18   11   O2   C2  Nam    135.002
   3   18   17   O2   C2   C3    135.004
  11   18   17  Nam   C2   C3     89.994
  16   19   31   C3   C3   HC     89.995
  16   19   32   C3   C3   HC    179.974
  16   19   33   C3   C3   HC     90.006
  31   19   32   HC   C3   HC     89.993
  31   19   33   HC   C3   HC    179.974
  32   19   33   HC   C3   HC     90.006
   7   20   12   O2   C2  Nam    119.997
   7   20   21   O2   C2   C2    120.002
  12   20   21  Nam   C2   C2    120.001
  13   21   20   N2   C2   C2    120.001
  13   21   23   N2   C2  Car    119.998
  20   21   23   C2   C2  Car    120.001
   8   22   24   O2   C3   C3     90.000
   8   22   25   O2   C3   C3     89.999
   8   22   27   O2   C3   C2    179.974
  24   22   25   C3   C3   C3    179.974
  24   22   27   C3   C3   C2     90.000
  25   22   27   C3   C3   C2     90.001
  14   23   21  Nar  Car   C2    126.000
  14   23   26  Nar  Car  Car    108.003
  21   23   26   C2  Car  Car    125.997
  22   24   39   C3   C3   HC     90.001
  22   24   40   C3   C3   HC    179.974
  22   24   41   C3   C3   HC     90.001
  39   24   40   HC   C3   HC     89.998
  39   24   41   HC   C3   HC    179.974
  40   24   41   HC   C3   HC     90.000
  22   25   36   C3   C3   HC     90.002
  22   25   37   C3   C3   HC    179.974
  22   25   38   C3   C3   HC     90.000
  36   25   37   HC   C3   HC     90.000
  36   25   38   HC   C3   HC    179.974
  37   25   38   HC   C3   HC     89.998
   2   26   23   S2  Car  Car    107.998
   2   26   42   S2  Car   HC    125.997
  23   26   42  Car  Car   HC    126.004
   9   27   10   O3   C2   O2    119.995
   9   27   22   O3   C2   C3    120.001
  10   27   22   O2   C2   C3    120.004
   2   28   14   S2  Car  Nar    108.003
   2   28   15   S2  Car  Npl    125.998
  14   28   15  Nar  Car  Npl    125.999


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


CHIRAL ATOMS
  21   23   26   42      0.026
  21   23   26   42      0.026