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4-Dodecyloxybenzoic acid
4-Dodecyloxybenzoic acid ID: API-45524
CAS:2312-15-4
Supplier:APIchem

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SMILES:O(CCCCCCCCCCCC)c1ccc(cc1)C(=O)O	ChemMol.com
FORMULA: C19H30O3
MASS: 306.4397
EXACT MASS: 306.2194948
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7321     0.0000 
   C   4    5.1962     9.6437     9.1651     0.0000 
   C   5    6.0828    10.4403     9.8489     1.0001     0.0000 
   C   6    4.3589     8.7178     8.1853     1.0000     1.7321     0.0000 
   C   7    6.9283    11.3578    10.8167     1.7321     1.0000     2.6458 
   C   8    3.4641     7.9373     7.5498     1.7320     2.6458     1.0000 
   C   9    7.8103    12.1655    11.5326     2.6458     1.7320     3.4641 
   C  10    2.6458     7.0000     6.5574     2.6457     3.4641     1.7320 
   C  11    8.6603    13.0767    12.4900     3.4641     2.6457     4.3589 
   C  12    1.7321     6.2450     6.0000     3.4641     4.3589     2.6457 
   C  13    9.5394    13.8925    13.2287     4.3589     3.4641     5.1962 
   C  14    1.0001     5.2915     5.0000     4.3589     5.1962     3.4641 
   C  15   10.3923    14.7987    14.1774     5.1962     4.3589     6.0828 
   C  16    1.0000     3.6055     3.6056     6.0828     6.9283     5.1962 
   C  17    1.7321     3.4641     3.0000     6.2450     7.0000     5.2915 
   C  18    1.7320     3.0000     3.4641     6.9282     7.8103     6.0828 
   C  19    2.6458     2.6458     2.0000     7.2111     7.9373     6.2450 
   C  20    2.6457     2.0000     2.6458     7.8102     8.6603     6.9282 
   C  21    3.0000     1.7320     1.7321     7.9373     8.7178     7.0000 
   C  22    4.0000     1.0000     1.0001     8.8882     9.6437     7.9373 
   H  23    5.6148    10.1194     9.7024     0.6200     1.0813     1.5967 
   H  24    4.8210     9.3389     8.9627     0.6200     1.5969     1.0812 
   H  25    5.7470    10.0076     9.3497     1.0813     0.6200     1.4156 
   H  26    6.5339    10.8036    10.1293     1.5968     0.6199     2.1829 
   H  27    4.0507     8.2784     7.6679     1.5967     2.1829     0.6200 
   H  28    4.8282     9.0740     8.4393     1.0812     1.4155     0.6200 
   H  29    7.3421    11.8230    11.3365     2.1829     1.5967     3.1512 
   H  30    6.5469    11.0379    10.5806     1.4155     1.0812     2.4059 
   H  31    3.8917     8.4274     8.1090     1.4156     2.4060     1.0813 
   H  32    3.1021     7.6548     7.3967     2.1829     3.1513     1.5968 
   H  33    7.4597    11.7376    11.0470     2.4059     1.4155     3.1022 
   H  34    8.2506    12.5340    11.8315     3.1513     2.1829     3.8918 
   H  35    2.4060     6.5508     6.0148     3.1512     3.8917     2.1828 
   H  36    3.1513     7.3456     6.7707     2.4059     3.1021     1.4155 
   H  37    9.0712    13.5338    12.9961     3.8917     3.1512     4.8281 
   H  38    8.2754    12.7458    12.2299     3.1021     2.4059     4.0506 
   H  39    2.1829     6.7558     6.5860     3.1022     4.0507     2.4059 
   H  40    1.4155     5.9981     5.9239     3.8917     4.8282     3.1512 
   H  41    9.1797    13.4681    12.7536     4.0507     3.1021     4.8211 
   H  42    9.9726    14.2647    13.5412     4.8282     3.8917     5.6149 
   H  43    1.0813     4.8263     4.4225     4.8281     5.6148     3.8917 
   H  44    1.5968     5.6193     5.1441     4.0506     4.8211     3.1021 
   H  45   10.7158    15.0633    14.3789     5.5323     4.6402     6.3723 
   H  46   10.9337    15.3663    14.7690     5.7415     4.9340     6.6486 
   H  47   10.0966    14.5557    14.0005     4.9156     4.1517     5.8449 
   H  48    1.8397     4.0130     3.3533     5.8142     6.5242     4.8399 
   H  49    1.8396     3.3533     4.0130     6.9559     7.8743     6.1647 
   H  50    3.1408     2.8292     1.7732     7.4070     8.0774     6.4222 
   H  51    3.1407     1.7732     2.8292     8.3333     9.2024     7.4716 
   H  52    5.1927     0.6200     1.8397    10.2247    11.0075     9.2900 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.0000     4.3589     0.0000 
   C  10    4.3589     1.0000     5.1962     0.0000 
   C  11    1.7320     5.1962     1.0000     6.0828     0.0000 
   C  12    5.1962     1.7320     6.0828     1.0000     6.9282     0.0000 
   C  13    2.6457     6.0828     1.7320     6.9282     1.0000     7.8102 
   C  14    6.0828     2.6457     6.9282     1.7320     7.8102     1.0000 
   C  15    3.4641     6.9282     2.6457     7.8102     1.7320     8.6602 
   C  16    7.8103     4.3589     8.6603     3.4641     9.5394     2.6458 
   C  17    7.9373     4.5826     8.7178     3.6055     9.6437     3.0000 
   C  18    8.6603     5.1962     9.5394     4.3589    10.3923     3.4641 
   C  19    8.8882     5.5678     9.6437     4.5826    10.5830     4.0000 
   C  20    9.5394     6.0828    10.3923     5.1962    11.2694     4.3589 
   C  21    9.6437     6.2450    10.4403     5.2915    11.3578     4.5826 
   C  22   10.5830     7.2111    11.3578     6.2450    12.2882     5.5678 
   H  23    1.4156     2.1829     2.4059     3.1512     3.1022     3.8917 
   H  24    2.1830     1.4155     3.1513     2.4059     3.8918     3.1021 
   H  25    1.5967     2.4059     2.1829     3.1022     3.1512     4.0507 
   H  26    1.0812     3.1512     1.4155     3.8917     2.4059     4.8281 
   H  27    3.1512     1.0813     3.8917     1.4156     4.8281     2.4059 
   H  28    2.4059     1.5968     3.1021     2.1829     4.0506     3.1512 
   H  29    0.6200     3.8917     1.0813     4.8281     1.4156     5.6148 
   H  30    0.6200     3.1021     1.5968     4.0506     2.1829     4.8210 
   H  31    3.1022     0.6200     4.0507     1.5967     4.8211     2.1828 
   H  32    3.8918     0.6200     4.8282     1.0812     5.6149     1.4155 
   H  33    1.0812     4.0507     0.6200     4.8211     1.5967     5.7469 
   H  34    1.5968     4.8282     0.6200     5.6149     1.0812     6.5339 
   H  35    4.8281     1.5967     5.6148     0.6200     6.5338     1.0813 
   H  36    4.0506     1.0812     4.8210     0.6200     5.7469     1.5968 
   H  37    2.1828     5.6148     1.5967     6.5338     0.6200     7.3421 
   H  38    1.4155     4.8210     1.0812     5.7469     0.6200     6.5469 
   H  39    4.8211     1.4156     5.7470     1.0813     6.5470     0.6200 
   H  40    5.6149     2.1829     6.5339     1.5968     7.3422     0.6200 
   H  41    2.4059     5.7469     1.4155     6.5469     1.0812     7.4596 
   H  42    3.1512     6.5339     2.1829     7.3422     1.5968     8.2506 
   H  43    6.5339     3.1512     7.3421     2.1829     8.2506     1.5967 
   H  44    5.7470     2.4059     6.5469     1.4155     7.4597     1.0812 
   H  45    3.8121     7.2581     2.9083     8.1043     2.1114     8.9863 
   H  46    4.0130     7.4716     3.2380     8.3704     2.2901     9.2024 
   H  47    3.1995     6.6399     2.5121     7.5557     1.5200     8.3675 
   H  48    7.4796     4.2029     8.2283     3.2069     9.1698     2.7431 
   H  49    8.6824     5.2330     9.5919     4.4726    10.4108     3.5192 
   H  50    9.0479     5.8193     9.7593     4.8212    10.7175     4.3433 
   H  51   10.0650     6.6018    10.9336     5.7415    11.7968     4.8708 
   H  52   11.9334     8.5255    12.7289     7.5792    13.6479     6.8428 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    8.6602     0.0000 
   C  15    1.0000     9.5394     0.0000 
   C  16   10.3923     1.7321    11.2694     0.0000 
   C  17   10.4403     2.0000    11.3578     1.0001     0.0000 
   C  18   11.2694     2.6458    12.1244     1.0000     1.7321     0.0000 
   C  19   11.3578     3.0000    12.2882     1.7321     1.0000     2.0000 
   C  20   12.1244     3.4641    13.0000     1.7320     2.0000     1.0000 
   C  21   12.1655     3.6056    13.0767     2.0000     1.7321     1.7320 
   C  22   13.0767     4.5826    14.0000     3.0000     2.6458     2.6457 
   H  23    4.0507     4.8281     4.8211     6.5339     6.7558     7.3421 
   H  24    4.8282     4.0506     5.6149     5.7469     5.9981     6.5469 
   H  25    3.8917     4.8211     4.8281     6.5470     6.5507     7.4597 
   H  26    3.1021     5.6148     4.0506     7.3422     7.3455     8.2506 
   H  27    5.6148     3.1022     6.5338     4.8211     4.8263     5.7470 
   H  28    4.8210     3.8917     5.7469     5.6149     5.6193     6.5339 
   H  29    2.4059     6.5338     3.1022     8.2506     8.4274     9.0712 
   H  30    3.1512     5.7469     3.8917     7.4597     7.6548     8.2754 
   H  31    5.7470     3.1512     6.5470     4.8281     5.1245     5.6148 
   H  32    6.5339     2.4059     7.3422     4.0506     4.3997     4.8210 
   H  33    2.1829     6.5469     3.1512     8.2754     8.2784     9.1797 
   H  34    1.4155     7.3422     2.4059     9.0713     9.0740     9.9726 
   H  35    7.3421     1.4156     8.2505     3.1022     3.1102     4.0507 
   H  36    6.5469     2.1829     7.4596     3.8918     3.8982     4.8282 
   H  37    1.0813     8.2505     1.4156     9.9726    10.1194    10.8013 
   H  38    1.5968     7.4596     2.1829     9.1797     9.3389    10.0050 
   H  39    7.4597     1.5967     8.2754     3.1512     3.5889     3.8917 
   H  40    8.2506     1.0812     9.0713     2.4059     2.9561     3.1021 
   H  41    0.6200     8.2753     1.5967    10.0051    10.0075    10.9035 
   H  42    0.6200     9.0713     1.0812    10.8013    10.8036    11.6976 
   H  43    9.0712     0.6200     9.9726     1.4156     1.4332     2.4059 
   H  44    8.2754     0.6199     9.1797     2.1829     2.1943     3.1512 
   H  45    1.1766     9.8363     0.6200    11.5684    11.6083    12.4460 
   H  46    1.6200    10.0957     0.6200    11.8231    11.9333    12.6651 
   H  47    1.1766     9.2744     0.6200    10.9973    11.1362    11.8266 
   H  48    9.9421     1.7732    10.8731     1.4158     0.6200     2.2901 
   H  49   11.3139     2.8292    12.1402     1.4157     2.2901     0.6200 
   H  50   11.4562     3.3533    12.4042     2.2901     1.4158     2.6200 
   H  51   12.6651     4.0130    13.5286     2.2900     2.6200     1.4158 
   H  52   14.4528     5.8809    15.3663     4.2100     4.0131     3.6200 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0001     1.0000     0.0000 
   C  22    1.7321     1.7320     1.0000     0.0000 
   H  23    7.7334     8.2506     8.4274     9.3908     0.0000 
   H  24    6.9829     7.4596     7.6548     8.6244     0.7971     0.0000 
   H  25    7.4664     8.2754     8.2784     9.1852     1.4515     1.6889 
   H  26    8.2566     9.0713     9.0740     9.9776     1.6888     2.2064 
   H  27    5.7557     6.5470     6.5508     7.4664     2.2063     1.6888 
   H  28    6.5415     7.3422     7.3456     8.2567     1.6888     1.4515 
   H  29    9.3908     9.9726    10.1194    11.0710     1.7320     2.5292 
   H  30    8.6244     9.1797     9.3390    10.2957     0.9350     1.7321 
   H  31    6.1176     6.5338     6.7558     7.7334     1.7321     0.9350 
   H  32    5.3983     5.7469     5.9981     6.9829     2.5292     1.7320 
   H  33    9.1851    10.0051    10.0076    10.9081     2.3121     2.9753 
   H  34    9.9776    10.8013    10.8037    11.7019     2.9753     3.6919 
   H  35    4.0630     4.8211     4.8263     5.7557     3.6917     2.9752 
   H  36    4.8385     5.6149     5.6193     6.5416     2.9752     2.3120 
   H  37   11.0710    11.6975    11.8230    12.7651     3.4641     4.2612 
   H  38   10.2956    10.9035    11.0379    11.9842     2.6670     3.4641 
   H  39    4.5875     4.8281     5.1245     6.1177     3.4641     2.6670 
   H  40    3.9399     4.0506     4.3997     5.3983     4.2612     3.4641 
   H  41   10.9080    11.7354    11.7376    12.6335     3.8190     4.5664 
   H  42   11.7019    12.5319    12.5340    13.4282     4.5664     5.3283 
   H  43    2.4267     3.1022     3.1102     4.0630     5.3282     4.5664 
   H  44    3.1671     3.8917     3.8982     4.8385     4.5664     3.8189 
   H  45   12.5201    13.3004    13.3352    14.2418     5.2069     5.9908 
   H  46   12.8703    13.5516    13.6479    14.5775     5.3371     6.1339 
   H  47   12.0837    12.7227    12.8430    13.7819     4.4880     5.2851 
   H  48    1.4158     2.6200     2.2901     3.1408     6.3492     5.6128 
   H  49    2.6200     1.4158     2.2900     3.1407     7.3282     6.5312 
   H  50    0.6200     2.2901     1.4158     1.8397     7.9536     7.2260 
   H  51    2.2901     0.6200     1.4157     1.8396     8.7550     7.9604 
   H  52    3.1408     2.6200     2.2901     1.4158    10.7084     9.9311 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.7320     2.5291     0.0000 
   H  28    0.9350     1.7320     0.7971     0.0000 
   H  29    2.2063     1.6888     3.6917     2.9752     0.0000 
   H  30    1.6888     1.4514     2.9752     2.3120     0.7971     0.0000 
   H  31    2.3122     2.9753     1.4516     1.6889     3.4641     2.6671 
   H  32    2.9753     3.6918     1.6889     2.2064     4.2612     3.4641 
   H  33    1.7320     0.9350     3.4641     2.6670     1.4515     1.6888 
   H  34    2.5292     1.7321     4.2612     3.4641     1.6889     2.2064 
   H  35    3.4641     4.2611     1.7320     2.5291     5.3282     4.5664 
   H  36    2.6670     3.4641     0.9350     1.7320     4.5664     3.8189 
   H  37    3.6917     2.9752     5.3282     4.5664     1.7320     2.5291 
   H  38    2.9752     2.3120     4.5664     3.8189     0.9350     1.7320 
   H  39    3.8190     4.5664     2.3122     2.9753     5.1962     4.3991 
   H  40    4.5664     5.3283     2.9753     3.6918     5.9932     5.1962 
   H  41    3.4641     2.6670     5.1961     4.3990     2.3121     2.9752 
   H  42    4.2612     3.4641     5.9932     5.1962     2.9753     3.6918 
   H  43    5.1962     5.9932     3.4641     4.2612     7.0108     6.2331 
   H  44    4.3991     5.1962     2.6671     3.4641     6.2331     5.4611 
   H  45    5.0576     4.2641     6.7848     5.9897     3.5240     4.2936 
   H  46    5.4201     4.6496     7.1146     6.3323     3.6063     4.4027 
   H  47    4.6701     3.9245     6.3338     5.5630     2.7563     3.5532 
   H  48    6.0507     6.8410     4.3418     5.1263     7.9895     7.2293 
   H  49    7.5657     8.3466     5.8840     6.6547     9.0599     8.2630 
   H  50    7.5765     8.3563     5.8977     6.6669     9.5729     8.8224 
   H  51    8.8336     9.6278     7.1101     7.9028    10.4828     9.6875 
   H  52   10.5638    11.3585     8.8382     9.6320    12.4060    11.6235 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    3.8190     4.5664     0.0000 
   H  34    4.5665     5.3283     0.7971     0.0000 
   H  35    2.2064     1.6888     5.1961     5.9932     0.0000 
   H  36    1.6888     1.4515     4.3990     5.1962     0.7971     0.0000 
   H  37    5.1962     5.9932     2.2063     1.6888     7.0108     6.2331 
   H  38    4.3991     5.1962     1.6888     1.4515     6.2331     5.4610 
   H  39    1.7320     0.9350     5.4611     6.2332     1.4516     1.6889 
   H  40    2.5291     1.7320     6.2332     7.0109     1.6889     2.2064 
   H  41    5.4611     6.2332     1.7320     0.9349     6.9282     6.1311 
   H  42    6.2332     7.0109     2.5292     1.7320     7.7253     6.9282 
   H  43    3.6917     2.9752     6.9282     7.7253     1.7321     2.5292 
   H  44    2.9752     2.3120     6.1311     6.9283     0.9350     1.7321 
   H  45    6.9142     7.7035     3.3355     2.5474     8.5140     7.7181 
   H  46    7.0686     7.8654     3.7599     3.0231     8.8237     8.0360 
   H  47    6.2200     7.0170     3.0828     2.4199     8.0264     7.2452 
   H  48    4.7740     4.0920     7.7698     8.5627     2.6630     3.4290 
   H  49    5.5965     4.7998     9.2660    10.0522     4.2428     4.9904 
   H  50    6.3937     5.7092     9.2748    10.0603     4.2619     5.0067 
   H  51    7.0291     6.2361    10.5599    11.3550     5.3920     6.1817 
   H  52    9.0238     8.2551    12.2912    13.0866     7.1158     7.9079 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.7971     0.0000 
   H  39    6.9282     6.1311     0.0000 
   H  40    7.7253     6.9282     0.7971     0.0000 
   H  41    1.4515     1.6888     7.1458     7.9279     0.0000 
   H  42    1.6889     2.2064     7.9280     8.7128     0.7971     0.0000 
   H  43    8.7128     7.9279     2.2063     1.6888     8.6602     9.4574 
   H  44    7.9279     7.1458     1.6888     1.4514     7.8632     8.6603 
   H  45    1.9301     2.6421     8.6313     9.4233     1.6343     0.8923 
   H  46    1.8777     2.6726     8.8002     9.5972     2.2128     1.6309 
   H  47    1.0254     1.8217     7.9520     8.7490     1.7880     1.5201 
   H  48    9.6619     8.8895     3.3572     2.8258     9.4936    10.2879 
   H  49   10.7918     9.9948     3.8653     3.0690    10.9763    11.7655 
   H  50   11.2259    10.4620     4.9496     4.3562    10.9837    11.7724 
   H  51   12.2119    11.4161     5.3074     4.5177    12.2878    13.0834 
   H  52   14.1120    13.3261     7.3612     6.6082    14.0197    14.8155 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.7971     0.0000 
   H  45   10.2442     9.4479     0.0000 
   H  46   10.5404     9.7497     0.8768     0.0000 
   H  47    9.7330     8.9464     1.2400     0.8768     0.0000 
   H  48    1.1541     1.7992    11.1046    11.4562    10.6726     0.0000 
   H  49    2.7169     3.3946    12.4881    12.6651    11.8146     2.8059 
   H  50    2.7467     3.4185    12.6076    12.9959    12.2289     1.6200 
   H  51    3.6870     4.4690    13.8417    14.0731    13.2373     3.2400 
   H  52    5.3995     6.1882    15.6213    15.9379    15.1325     4.5380 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    3.2400     0.0000 
   H  51    1.6200     2.8059     0.0000 
   H  52    3.9665     3.2380     2.3716     0.0000 



ATOMIC CHARGES
   O   1   -0.4919626626
   O   2   -0.4771244589
   O   3   -0.2451308134
   C   4   -0.0530568994
   C   5   -0.0530569055
   C   6   -0.0530555204
   C   7   -0.0530570158
   C   8   -0.0529513564
   C   9   -0.0530653781
   C  10   -0.0499824496
   C  11   -0.0533058792
   C  12   -0.0186311089
   C  13   -0.0559109602
   C  14    0.0895827743
   C  15   -0.0652762791
   C  16    0.1205405010
   C  17   -0.0191659176
   C  18   -0.0191659176
   C  19   -0.0443203619
   C  20   -0.0443203619
   C  21    0.0590569965
   C  22    0.3368046530
   H  23    0.0265284525
   H  24    0.0265284525
   H  25    0.0265284525
   H  26    0.0265284525
   H  27    0.0265284579
   H  28    0.0265284579
   H  29    0.0265284521
   H  30    0.0265284521
   H  31    0.0265297869
   H  32    0.0265297869
   H  33    0.0265283458
   H  34    0.0265283458
   H  35    0.0266331519
   H  36    0.0266331519
   H  37    0.0265200490
   H  38    0.0265200490
   H  39    0.0297891485
   H  40    0.0297891485
   H  41    0.0262646413
   H  42    0.0262646413
   H  43    0.0696305240
   H  44    0.0696305240
   H  45    0.0229775121
   H  46    0.0229775121
   H  47    0.0229775121
   H  48    0.0654209502
   H  49    0.0654209502
   H  50    0.0626769043
   H  51    0.0626769043
   H  52    0.2954081512


BOND ANGLES
  14    1   16   C3   O3  Car    119.998
  22    2   52   C2   O3   HO    120.001
   5    4    6   C3   C3   C3    119.998
   5    4   23   C3   C3   HC     79.998
   5    4   24   C3   C3   HC    160.005
   6    4   23   C3   C3   HC    160.004
   6    4   24   C3   C3   HC     79.997
  23    4   24   HC   C3   HC     80.007
   4    5    7   C3   C3   C3    119.998
   4    5   25   C3   C3   HC     79.998
   4    5   26   C3   C3   HC    160.007
   7    5   25   C3   C3   HC    160.004
   7    5   26   C3   C3   HC     79.995
  25    5   26   HC   C3   HC     80.009
   4    6    8   C3   C3   C3    120.001
   4    6   27   C3   C3   HC    159.996
   4    6   28   C3   C3   HC     79.997
   8    6   27   C3   C3   HC     80.004
   8    6   28   C3   C3   HC    160.002
  27    6   28   HC   C3   HC     79.999
   5    7    9   C3   C3   C3    120.001
   5    7   29   C3   C3   HC    159.996
   5    7   30   C3   C3   HC     79.997
   9    7   29   C3   C3   HC     80.004
   9    7   30   C3   C3   HC    160.002
  29    7   30   HC   C3   HC     79.999
   6    8   10   C3   C3   C3    120.001
   6    8   31   C3   C3   HC     80.004
   6    8   32   C3   C3   HC    160.002
  10    8   31   C3   C3   HC    159.996
  10    8   32   C3   C3   HC     79.997
  31    8   32   HC   C3   HC     79.999
   7    9   11   C3   C3   C3    120.001
   7    9   33   C3   C3   HC     79.995
   7    9   34   C3   C3   HC    160.002
  11    9   33   C3   C3   HC    160.004
  11    9   34   C3   C3   HC     79.997
  33    9   34   HC   C3   HC     80.007
   8   10   12   C3   C3   C3    120.001
   8   10   35   C3   C3   HC    159.996
   8   10   36   C3   C3   HC     79.997
  12   10   35   C3   C3   HC     80.004
  12   10   36   C3   C3   HC    160.002
  35   10   36   HC   C3   HC     79.999
   9   11   13   C3   C3   C3    120.001
   9   11   37   C3   C3   HC    159.996
   9   11   38   C3   C3   HC     79.997
  13   11   37   C3   C3   HC     80.004
  13   11   38   C3   C3   HC    160.002
  37   11   38   HC   C3   HC     79.999
  10   12   14   C3   C3   C3    120.001
  10   12   39   C3   C3   HC     80.004
  10   12   40   C3   C3   HC    160.002
  14   12   39   C3   C3   HC    159.996
  14   12   40   C3   C3   HC     79.997
  39   12   40   HC   C3   HC     79.999
  11   13   15   C3   C3   C3    120.001
  11   13   41   C3   C3   HC     79.995
  11   13   42   C3   C3   HC    160.002
  15   13   41   C3   C3   HC    160.004
  15   13   42   C3   C3   HC     79.997
  41   13   42   HC   C3   HC     80.007
   1   14   12   O3   C3   C3    119.998
   1   14   43   O3   C3   HC     79.998
   1   14   44   O3   C3   HC    160.007
  12   14   43   C3   C3   HC    160.004
  12   14   44   C3   C3   HC     79.995
  43   14   44   HC   C3   HC     80.009
  13   15   45   C3   C3   HC     90.000
  13   15   46   C3   C3   HC    179.974
  13   15   47   C3   C3   HC     90.000
  45   15   46   HC   C3   HC     90.000
  45   15   47   HC   C3   HC    179.974
  46   15   47   HC   C3   HC     90.000
   1   16   17   O3  Car  Car    119.998
   1   16   18   O3  Car  Car    120.001
  17   16   18  Car  Car  Car    120.001
  16   17   19  Car  Car  Car    119.998
  16   17   48  Car  Car   HC    120.000
  19   17   48  Car  Car   HC    120.002
  16   18   20  Car  Car  Car    120.001
  16   18   49  Car  Car   HC    119.998
  20   18   49  Car  Car   HC    120.002
  17   19   21  Car  Car  Car    119.998
  17   19   50  Car  Car   HC    120.002
  21   19   50  Car  Car   HC    120.000
  18   20   21  Car  Car  Car    120.001
  18   20   51  Car  Car   HC    120.002
  21   20   51  Car  Car   HC    119.998
  19   21   20  Car  Car  Car    120.001
  19   21   22  Car  Car   C2    119.998
  20   21   22  Car  Car   C2    120.001
   2   22    3   O3   C2   O2    120.001
   2   22   21   O3   C2  Car    120.001
   3   22   21   O2   C2  Car    119.998


TORSION ANGLES
  16    1   14   12    179.974
  16    1   14   43      0.026
  16    1   14   44      0.026
  14    1   16   17      0.026
  14    1   16   18    179.974
  52    2   22    3      0.026
  52    2   22   21    179.974
   6    4    5    7    179.974
   6    4    5   25      0.026
   6    4    5   26      0.026
  23    4    5    7      0.026
  23    4    5   25    179.974
  23    4    5   26    179.974
  24    4    5    7      0.026
  24    4    5   25    179.974
  24    4    5   26    179.974
   5    4    6    8    179.974
   5    4    6   27      0.026
   5    4    6   28      0.026
  23    4    6    8      0.026
  23    4    6   27    179.974
  23    4    6   28    179.974
  24    4    6    8      0.026
  24    4    6   27    179.974
  24    4    6   28    179.974
   4    5    7    9    179.974
   4    5    7   29      0.026
   4    5    7   30      0.026
  25    5    7    9      0.026
  25    5    7   29    179.974
  25    5    7   30    179.974
  26    5    7    9      0.026
  26    5    7   29    179.974
  26    5    7   30    179.974
   4    6    8   10    179.974
   4    6    8   31      0.026
   4    6    8   32      0.026
  27    6    8   10      0.026
  27    6    8   31    179.974
  27    6    8   32    179.974
  28    6    8   10      0.026
  28    6    8   31    179.974
  28    6    8   32    179.974
   5    7    9   11    179.974
   5    7    9   33      0.026
   5    7    9   34      0.026
  29    7    9   11      0.026
  29    7    9   33    179.974
  29    7    9   34    179.974
  30    7    9   11      0.026
  30    7    9   33    179.974
  30    7    9   34    179.974
   6    8   10   12    179.974
   6    8   10   35      0.026
   6    8   10   36      0.026
  31    8   10   12      0.026
  31    8   10   35    179.974
  31    8   10   36    179.974
  32    8   10   12      0.026
  32    8   10   35    179.974
  32    8   10   36    179.974
   7    9   11   13    179.974
   7    9   11   37      0.026
   7    9   11   38      0.026
  33    9   11   13      0.026
  33    9   11   37    179.974
  33    9   11   38    179.974
  34    9   11   13      0.026
  34    9   11   37    179.974
  34    9   11   38    179.974
   8   10   12   14    179.974
   8   10   12   39      0.026
   8   10   12   40      0.026
  35   10   12   14      0.026
  35   10   12   39    179.974
  35   10   12   40    179.974
  36   10   12   14      0.026
  36   10   12   39    179.974
  36   10   12   40    179.974
   9   11   13   15    179.974
   9   11   13   41      0.026
   9   11   13   42      0.026
  37   11   13   15      0.026
  37   11   13   41    179.974
  37   11   13   42    179.974
  38   11   13   15      0.026
  38   11   13   41    179.974
  38   11   13   42    179.974
  10   12   14    1    179.974
  10   12   14   43      0.026
  10   12   14   44      0.026
  39   12   14    1      0.026
  39   12   14   43    179.974
  39   12   14   44    179.974
  40   12   14    1      0.026
  40   12   14   43    179.974
  40   12   14   44    179.974
  11   13   15   45    179.974
  11   13   15   46    180.000
  11   13   15   47      0.026
  41   13   15   45      0.026
  41   13   15   46    180.000
  41   13   15   47    179.974
  42   13   15   45      0.026
  42   13   15   46    180.000
  42   13   15   47    179.974
   1   16   17   19    179.974
   1   16   17   48      0.026
  18   16   17   19      0.026
  18   16   17   48    179.974
   1   16   18   20    179.974
   1   16   18   49      0.026
  17   16   18   20      0.026
  17   16   18   49    179.974
  16   17   19   21      0.026
  16   17   19   50    179.974
  48   17   19   21    179.974
  48   17   19   50      0.026
  16   18   20   21      0.026
  16   18   20   51    179.974
  49   18   20   21    179.974
  49   18   20   51      0.026
  17   19   21   20      0.026
  17   19   21   22    179.974
  50   19   21   20    179.974
  50   19   21   22      0.026
  18   20   21   19      0.026
  18   20   21   22    179.974
  51   20   21   19    179.974
  51   20   21   22      0.026
  19   21   22    2    179.974
  19   21   22    3      0.026
  20   21   22    2      0.026
  20   21   22    3    179.974