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4-nitrooxybutyl (2S)-2-(6-methoxy-2-naphthyl)propanoate
4-nitrooxybutyl (2S)-2-(6-methoxy-2-naphthyl)propanoate ID: AN-31146
CAS:163133-43-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)[C@H](c1cc2c(cc1)cc(OC)cc2)C)CCCCO[N+](=O)[O-]	9884642
FORMULA: C18H21NO6
MASS: 347.3624
EXACT MASS: 347.1368874
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    7.2812     6.1506     0.0000 
   O   4    4.3590     5.2915    11.4265     0.0000 
   O   5    6.0828     7.0000    13.1451     1.7320     0.0000 
   O   6    5.2915     6.5575    12.5599     1.7320     1.7320     0.0000 
   N   7    5.1962     6.2450    12.3573     1.0000     1.0000     1.0000 
   C   8    1.7320     1.7320     5.6381     6.0828     7.8102     7.0000 
   C   9    2.6458     2.0000     4.6528     6.9283     8.6603     7.9373 
   C  10    4.3589     3.6055     3.0693     8.6603    10.3923     9.6437 
   C  11    3.4641     3.0000     4.0692     7.8103     9.5394     8.7178 
   C  12    4.5826     3.4641     2.7152     8.7178    10.4403     9.8489 
   C  13    1.7321     3.0000     8.9580     2.6458     4.3589     3.6055 
   C  14    3.0000     1.7321     4.4272     7.0001     8.7178     8.1854 
   C  15    2.0000     2.6457     6.0693     6.2450     7.9372     6.9282 
   C  16    1.0000     1.0000     6.3149     5.1962     6.9282     6.2450 
   C  17    1.0000     2.0000     8.0066     3.4642     5.1962     4.5826 
   C  18    2.6458     3.6055     9.7126     1.7321     3.4641     3.0000 
   C  19    4.0000     2.6458     3.5302     7.9373     9.6437     9.1652 
   C  20    5.2241     4.6203     2.7152     9.5692    11.2989    10.4648 
   C  21    5.6062     4.3907     1.7702     9.6767    11.3901    10.8531 
   C  22    3.4641     4.5826    10.6524     1.0001     2.6458     2.0000 
   C  23    6.3159     5.2641     1.0000    10.5100    12.2350    11.6034 
   C  24    6.1488     5.3622     1.7701    10.4603    12.1923    11.4225 
   C  25    8.0092     6.9963     1.0000    12.2356    13.9623    13.3008 
   H  26    1.2347     1.8397     6.2512     5.5844     7.3024     6.4284 
   H  27    3.5191     3.3533     4.4105     7.8744     9.5919     8.6686 
   H  28    2.1829     3.5889     9.4608     2.4060     4.0507     3.1102 
   H  29    1.4156     2.9561     8.6946     3.1513     4.8282     3.8982 
   H  30    2.7430     1.2347     4.9377     6.5242     8.2283     7.7823 
   H  31    1.4955     2.5121     6.6140     5.6451     7.3293     6.3082 
   H  32    2.3715     3.2380     6.4008     6.4222     8.0774     6.9559 
   H  33    2.5558     2.9083     5.5403     6.8485     8.5469     7.5482 
   H  34    1.0812     1.4332     7.5351     3.8918     5.6148     5.1245 
   H  35    1.5968     2.1944     8.3252     3.1022     4.8210     4.3997 
   H  36    2.4060     3.1102     9.2535     2.1829     3.8917     3.5888 
   H  37    3.1512     3.8981    10.0457     1.4156     3.1022     2.9561 
   H  38    4.3433     2.8292     3.5800     8.0775     9.7593     9.3864 
   H  39    5.2578     4.8552     3.2148     9.6167    11.3381    10.4188 
   H  40    5.8535     4.5015     1.8858     9.7872    11.4830    11.0358 
   H  41    3.8917     5.1245    11.1407     1.0813     2.4060     1.4332 
   H  42    3.1022     4.3998    10.3656     1.5968     3.1512     2.1943 
   H  43    6.6680     5.9511     1.8858    11.0011    12.7325    11.9194 
   H  44    7.6187     6.7077     1.1766    11.8945    13.6252    12.9047 
   H  45    8.4884     7.5395     1.6200    12.7508    14.4804    13.7765 
   H  46    8.4272     7.3260     1.1766    12.5980    14.3182    13.7133 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    6.9282     0.0000 
   C   9    7.8103     1.0001     0.0000 
   C  10    9.5394     2.6458     1.7320     0.0000 
   C  11    8.6603     1.7321     1.0000     1.0000     0.0000 
   C  12    9.6437     3.0000     2.0000     1.0000     1.7320     0.0000 
   C  13    3.4641     3.4641     4.3590     6.0828     5.1962     6.2450 
   C  14    7.9373     1.7321     1.0000     2.0000     1.7320     1.7320 
   C  15    7.0000     1.0000     1.7321     3.0000     2.0000     3.6056 
   C  16    6.0828     1.0000     1.7321     3.4641     2.6458     3.6055 
   C  17    4.3590     2.6457     3.4641     5.1961     4.3589     5.2915 
   C  18    2.6458     4.3589     5.1962     6.9282     6.0828     7.0000 
   C  19    8.8882     2.6458     1.7320     1.7320     2.0000     1.0000 
   C  20   10.4203     3.4922     2.6798     1.0416     1.7602     1.7761 
   C  21   10.6170     4.0415     3.0414     1.7760     2.6901     1.0416 
   C  22    1.7321     5.1961     6.0828     7.8102     6.9282     7.9372 
   C  23   11.4279     4.6536     3.6766     2.0693     3.0693     1.8001 
   C  24   11.3364     4.4241     3.5321     1.8001     2.7087     2.0693 
   C  25   13.1474     6.3176     5.3634     3.6785     4.6558     3.5322 
   H  26    6.3988     0.6200     1.6200     3.2380     2.2901     3.6200 
   H  27    8.6825     1.8397     1.4158     1.4158     0.6200     2.2901 
   H  28    3.1022     3.8917     4.8282     6.5339     5.6148     6.7558 
   H  29    3.8918     3.1021     4.0507     5.7469     4.8211     5.9981 
   H  30    7.4796     1.8397     1.4158     2.6200     2.2901     2.2901 
   H  31    6.3870     1.1766     2.1115     3.5505     2.5559     4.0751 
   H  32    7.1151     1.6200     2.2901     3.3533     2.3716     4.0601 
   H  33    7.6142     1.1766     1.5201     2.4825     1.4956     3.1879 
   H  34    4.8282     2.4059     3.1022     4.8210     4.0507     4.8263 
   H  35    4.0507     3.1512     3.8918     5.6148     4.8282     5.6193 
   H  36    3.1512     4.0507     4.8211     6.5469     5.7470     6.5508 
   H  37    2.4060     4.8281     5.6148     7.3421     6.5338     7.3455 
   H  38    9.0479     3.1408     2.2901     2.2901     2.6200     1.4158 
   H  39   10.4337     3.5459     2.8621     1.4559     1.8711     2.3301 
   H  40   10.7461     4.3808     3.3912     2.3300     3.1811     1.4559 
   H  41    1.4157     5.6147     6.5339     8.2505     7.3421     8.4274 
   H  42    2.1829     4.8211     5.7470     7.4597     6.5470     7.6549 
   H  43   11.8633     4.9367     4.0814     2.3594     3.2062     2.6893 
   H  44   12.7887     5.9057     4.9802     3.2610     4.2080     3.2643 
   H  45   13.6511     6.7789     5.8466     4.1333     5.0846     4.0799 
   H  46   13.5250     6.7613     5.7878     4.1469     5.1394     3.8814 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    3.6055     2.6458     0.0000 
   C  16    2.6458     2.0000     1.7320     0.0000 
   C  17    1.0001     3.6055     2.9999     1.7320     0.0000 
   C  18    1.0000     5.2915     4.5826     3.4641     1.7321     0.0000 
   C  19    5.5678     1.0000     3.4641     3.0000     4.5826     6.2450 
   C  20    6.9562     3.0415     3.6230     4.3907     6.1134     7.8404 
   C  21    7.2475     2.6798     4.6263     4.6203     6.2804     7.9712 
   C  22    1.7320     6.2450     5.2915     4.3589     2.6458     1.0000 
   C  23    8.0079     3.5321     5.0693     5.3622     7.0702     8.7877 
   C  24    7.8768     3.6766     4.6402     5.2641     6.9961     8.7282 
   C  25    9.7151     5.2642     6.6308     7.0712     8.7885    10.5106 
   H  26    2.9436     2.2901     0.8743     0.8743     2.2146     3.8787 
   H  27    5.2331     2.2901     1.7733     2.8292     4.4726     6.1648 
   H  28    0.6200     5.1246     3.8981     3.1512     1.5968     1.0813 
   H  29    0.6201     4.3998     3.1101     2.4059     1.0813     1.5968 
   H  30    4.2029     0.6201     2.8292     1.7732     3.2069     4.8399 
   H  31    3.0148     2.9083     0.6200     1.5200     2.4824     4.0019 
   H  32    3.8242     3.2380     0.6200     2.2901     3.3532     4.8212 
   H  33    4.2047     2.5121     0.6200     2.1114     3.5504     5.1724 
   H  34    1.5968     3.1102     2.9560     1.4155     0.6199     2.1829 
   H  35    1.0812     3.8982     3.5888     2.1829     0.6200     1.4155 
   H  36    1.0812     4.8264     4.3997     3.1022     1.4156     0.6199 
   H  37    1.5967     5.6193     5.1244     3.8917     2.1829     0.6199 
   H  38    5.8194     1.4158     4.0131     3.3533     4.8212     6.4222 
   H  39    6.9798     3.3913     3.5020     4.5015     6.1915     7.8998 
   H  40    7.4388     2.8620     5.0498     4.8552     6.4532     8.1066 
   H  41    2.1828     6.7558     5.6192     4.8281     3.1512     1.5967 
   H  42    1.4156     5.9982     4.8262     4.0507     2.4060     1.0813 
   H  43    8.3997     4.2806     5.0701     5.8094     7.5393     9.2700 
   H  44    9.3388     4.9823     6.1527     6.7061     8.4344    10.1641 
   H  45   10.2055     5.8090     7.0280     7.5686     9.2942    11.0219 
   H  46   10.1153     5.6006     7.1307     7.4700     9.1707    10.8814 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6902     0.0000 
   C  21    1.7602     2.0693     0.0000 
   C  22    7.2111     8.6882     8.9232     0.0000 
   C  23    2.7087     1.8002     1.0416     9.7140     0.0000 
   C  24    3.0693     1.0417     1.8001     9.6062     1.0416     0.0000 
   C  25    4.4234     3.0660     2.6865    11.4288     1.7321     2.0246 
   H  26    3.2380     4.0383     4.6615     4.6695     5.2637     4.9977 
   H  27    2.6200     1.8547     3.1850     6.9559     3.4191     2.8837 
   H  28    6.1177     7.3678     7.7710     1.4156     8.4984     8.3156 
   H  29    5.3984     6.5723     7.0213     2.1829     7.7258     7.5243 
   H  30    1.4158     3.6615     3.1709     5.8141     4.0793     4.2811 
   H  31    3.8121     4.2238     5.1105     4.6841     5.6157     5.2316 
   H  32    4.0131     3.8350     5.0547     5.4428     5.4044     4.8734 
   H  33    3.1995     3.0299     4.1782     5.9014     4.5419     4.0573 
   H  34    4.0630     5.7804     5.7893     3.1512     6.6201     6.6162 
   H  35    4.8385     6.5667     6.5746     2.4059     7.4148     7.4113 
   H  36    5.7557     7.4919     7.4989     1.5967     8.3476     8.3444 
   H  37    6.5415     8.2824     8.2886     1.0812     9.1430     9.1402 
   H  38    0.6200     3.1851     1.8547     7.4070     2.8837     3.4191 
   H  39    3.1812     0.6200     2.6893     8.7057     2.3594     1.4559 
   H  40    1.8710     2.6893     0.6200     9.0778     1.4558     2.3593 
   H  41    7.7334     9.0973     9.4268     0.6200    10.1901    10.0382 
   H  42    6.9830     8.3013     8.6612     0.6200     9.4098     9.2451 
   H  43    3.6893     1.4560     2.3594    10.1314     1.4559     0.6201 
   H  44    4.2131     2.5453     2.5539    11.0626     1.5201     1.5127 
   H  45    4.9975     3.4150     3.2792    11.9269     2.2901     2.3879 
   H  46    4.7065     3.6181     2.9463    11.8161     2.1115     2.5842 

              C  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   H  26    6.9157     0.0000 
   H  27    4.8944     2.2901     0.0000 
   H  28   10.1915     3.3298     5.5966     0.0000 
   H  29    9.4112     2.5340     4.7998     0.7971     0.0000 
   H  30    5.8080     2.2901     2.8059     4.7741     4.0920     0.0000 
   H  31    7.2079     0.6950     2.3826     3.2848     2.5012     2.9660 
   H  32    6.8910     1.4158     2.0000     4.0287     3.2724     3.4458 
   H  33    6.0622     1.3470     1.1752     4.5132     3.7227     2.8250 
   H  34    8.3480     2.1012     4.2428     2.2064     1.6888     2.6629 
   H  35    9.1435     2.7751     4.9904     1.6888     1.4515     3.4289 
   H  36   10.0770     3.6297     5.8840     1.4515     1.6889     4.3418 
   H  37   10.8729     4.3842     6.6546     1.6888     2.2064     5.1262 
   H  38    4.5318     3.7058     3.2400     6.3937     5.7093     1.6200 
   H  39    3.4292     4.0365     1.7531     7.3497     6.5529     4.0042 
   H  40    2.8754     4.9964     3.7142     7.9862     7.2596     3.2669 
   H  41   11.8946     5.0604     7.3281     1.7320     2.5291     6.3491 
   H  42   11.1098     4.2639     6.5313     0.9350     1.7321     5.6129 
   H  43    1.8116     5.4916     3.2971     8.8199     8.0251     4.8891 
   H  44    0.6201     6.4905     4.3953     9.7949     9.0075     5.5541 
   H  45    0.6200     7.3658     5.2678    10.6664     9.8802     6.3666 
   H  46    0.6200     7.3685     5.4184    10.6094     9.8373     6.1143 

              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    2.5288     3.4017     3.4424     0.0000 
   H  35    3.0901     3.9640     4.1207     0.7971     0.0000 
   H  36    3.8558     4.7107     4.9616     1.7321     0.9350     0.0000 
   H  37    4.5586     5.3938     5.7016     2.5291     1.7320     0.7970 
   H  38    4.3170     4.5801     3.7870     4.2619     5.0067     5.8978 
   H  39    4.1194     3.6161     2.8856     5.9134     6.6832     7.5934 
   H  40    5.4960     5.5151     4.6437     5.9274     6.6956     7.6043 
   H  41    5.0022     5.7106     6.2367     3.6917     2.9752     2.2063 
   H  42    4.2105     4.9323     5.4430     2.9753     2.3121     1.6888 
   H  43    5.6752     5.2476     4.4690     7.1790     7.9715     8.9022 
   H  44    6.7423     6.3802     5.5696     8.0217     8.8188     9.7538 
   H  45    7.6188     7.2477     6.4427     8.8712     9.6680    10.6027 
   H  46    7.6951     7.4184     6.5763     8.7062     9.4975    10.4269 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    6.6669     0.0000 
   H  39    8.3736     3.7143     0.0000 
   H  40    8.3835     1.7531     3.3093     0.0000 
   H  41    1.6888     7.9536     9.0813     9.6037     0.0000 
   H  42    1.4515     7.2261     8.2844     8.8541     0.7970     0.0000 
   H  43    9.6962     4.0334     1.6658     2.8788    10.5481     9.7527 
   H  44   10.5508     4.4032     2.8576     2.8699    11.5103    10.7203 
   H  45   11.3995     5.1310     3.6941     3.4919    12.3794    11.5904 
   H  46   11.2198     4.7385     4.0151     3.0114    12.2980    11.5194 

              H  43      H  44      H  45      H  46
              --------------------------------------------
   H  43    0.0000 
   H  44    1.2104     0.0000 
   H  45    2.0287     0.8769     0.0000 
   H  46    2.4222     1.2401     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4642170626
   O   2   -0.2501767784
   O   3   -0.4950918788
   O   4   -0.2165754515
   O   5   -0.5338439178
   O   6    0.0933832960
   N   7    0.2842844519
   C   8    0.0786098915
   C   9   -0.0333538389
   C  10   -0.0173801030
   C  11   -0.0500634301
   C  12   -0.0144128379
   C  13   -0.0152305052
   C  14   -0.0572000271
   C  15   -0.0481914132
   C  16    0.3143091788
   C  17    0.0925837072
   C  18   -0.0086588663
   C  19   -0.0536388059
   C  20   -0.0505683431
   C  21   -0.0122428897
   C  22    0.1670175075
   C  23    0.1206903322
   C  24   -0.0193618761
   C  25    0.0787865133
   H  26    0.0459495760
   H  27    0.0626539859
   H  28    0.0298994245
   H  29    0.0298994245
   H  30    0.0620680569
   H  31    0.0240713015
   H  32    0.0240713015
   H  33    0.0240713015
   H  34    0.0697268878
   H  35    0.0697268878
   H  36    0.0301280654
   H  37    0.0301280654
   H  38    0.0623716678
   H  39    0.0624747104
   H  40    0.0660101538
   H  41    0.0769471956
   H  42    0.0769471956
   H  43    0.0654184896
   H  44    0.0659931520
   H  45    0.0659931520
   H  46    0.0659931520


BOND ANGLES
  16    1   17   C2   O3   C3    119.999
  23    3   25  Car   O3   C3    120.006
   7    4   22  Ntr   O2   C3    120.001
   4    7    5   O2  Ntr   O-    119.999
   4    7    6   O2  Ntr   O2    120.001
   5    7    6   O-  Ntr   O2    120.001
   9    8   15  Car   C3   C3    119.998
   9    8   16  Car   C3   C2    120.001
   9    8   26  Car   C3   HC    179.974
  15    8   16   C3   C3   C2    120.001
  15    8   26   C3   C3   HC     59.998
  16    8   26   C2   C3   HC     60.002
   8    9   11   C3  Car  Car    120.001
   8    9   14   C3  Car  Car    119.998
  11    9   14  Car  Car  Car    120.001
  11   10   12  Car  Car  Car    120.001
  11   10   20  Car  Car  Car    119.113
  12   10   20  Car  Car  Car    120.886
   9   11   10  Car  Car  Car    119.999
   9   11   27  Car  Car   HC    120.001
  10   11   27  Car  Car   HC    120.001
  10   12   19  Car  Car  Car    120.001
  10   12   21  Car  Car  Car    120.882
  19   12   21  Car  Car  Car    119.118
  17   13   18   C3   C3   C3    120.001
  17   13   28   C3   C3   HC    159.993
  17   13   29   C3   C3   HC     79.996
  18   13   28   C3   C3   HC     80.006
  18   13   29   C3   C3   HC    160.003
  28   13   29   HC   C3   HC     79.997
   9   14   19  Car  Car  Car    120.001
   9   14   30  Car  Car   HC    119.997
  19   14   30  Car  Car   HC    120.002
   8   15   31   C3   C3   HC     90.000
   8   15   32   C3   C3   HC    179.974
   8   15   33   C3   C3   HC     90.000
  31   15   32   HC   C3   HC     90.000
  31   15   33   HC   C3   HC    179.974
  32   15   33   HC   C3   HC     90.000
   1   16    2   O3   C2   O2    120.001
   1   16    8   O3   C2   C3    119.999
   2   16    8   O2   C2   C3    120.001
   1   17   13   O3   C3   C3    120.001
   1   17   34   O3   C3   HC     80.000
   1   17   35   O3   C3   HC    160.009
  13   17   34   C3   C3   HC    159.999
  13   17   35   C3   C3   HC     79.990
  34   17   35   HC   C3   HC     80.009
  13   18   22   C3   C3   C3    119.999
  13   18   36   C3   C3   HC     80.000
  13   18   37   C3   C3   HC    160.002
  22   18   36   C3   C3   HC    160.002
  22   18   37   C3   C3   HC     80.000
  36   18   37   HC   C3   HC     80.002
  12   19   14  Car  Car  Car    119.999
  12   19   38  Car  Car   HC    120.001
  14   19   38  Car  Car   HC    120.001
  10   20   24  Car  Car  Car    119.554
  10   20   39  Car  Car   HC    120.230
  24   20   39  Car  Car   HC    120.216
  12   21   23  Car  Car  Car    119.563
  12   21   40  Car  Car   HC    120.226
  23   21   40  Car  Car   HC    120.211
   4   22   18   O2   C3   C3    120.001
   4   22   41   O2   C3   HC     80.003
   4   22   42   O2   C3   HC    159.993
  18   22   41   C3   C3   HC    159.996
  18   22   42   C3   C3   HC     80.006
  41   22   42   HC   C3   HC     79.990
   3   23   21   O3  Car  Car    120.226
   3   23   24   O3  Car  Car    120.219
  21   23   24  Car  Car  Car    119.555
  20   24   23  Car  Car  Car    119.560
  20   24   43  Car  Car   HC    120.219
  23   24   43  Car  Car   HC    120.221
   3   25   44   O3   C3   HC     89.993
   3   25   45   O3   C3   HC    179.974
   3   25   46   O3   C3   HC     90.003
  44   25   45   HC   C3   HC     89.995
  44   25   46   HC   C3   HC    179.974
  45   25   46   HC   C3   HC     90.008


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


CHIRAL ATOMS
  21   23   24   43    179.974