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3,3'-Dimethyl-5,5'-di-tert-butyl-4,4'-diphenoquinone
3,3'-Dimethyl-5,5'-di-tert-butyl-4,4'-diphenoquinone ID: API-45692
CAS:2417-00-7
Supplier:APIchem

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SMILES:O=C1C(=C/C(=C\2/C=C(C(C)(C)C)C(=O)C(=C2)C)/C=C1C)C(C)(C)C	ChemMol.com
FORMULA: C22H28O2
MASS: 324.4565
EXACT MASS: 324.2089301
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.0000     0.0000 
   C   3    2.0000     6.2450     0.0000 
   C   4    6.2450     2.0000     6.0828     0.0000 
   C   5    5.5678     1.7320     5.1962     1.0000     0.0000 
   C   6    1.7321     5.5677     1.0000     5.1962     4.3589     0.0000 
   C   7    4.0000     3.0000     3.4641     2.6458     1.7321     2.6457 
   C   8    3.0000     4.0000     2.6457     3.4641     2.6458     1.7320 
   C   9    4.5826     2.6458     4.3589     1.7321     1.0001     3.4641 
   C  10    2.6458     4.5826     1.7320     4.3589     3.4641     1.0000 
   C  11    7.0000     2.6457     7.0000     1.0000     2.0000     6.0828 
   C  12    5.5982     2.9093     5.7275     1.0000     1.4142     4.7753 
   C  13    2.6458     7.0000     1.0000     7.0000     6.0828     2.0000 
   C  14    2.9094     5.5982     1.0000     5.7275     4.7753     1.4142 
   C  15    1.2393     6.9757     1.0000     6.5724     5.7616     1.4142 
   C  16    6.9757     1.2393     6.5724     1.0000     1.4142     5.7616 
   C  17    6.0000     1.0000     5.2915     1.7320     1.0000     4.5826 
   C  18    1.0000     6.0000     1.7321     5.2916     4.5827     1.0001 
   C  19    1.7320     5.5678     2.6458     4.5827     4.0001     1.7321 
   C  20    5.5678     1.7320     4.5826     2.6457     1.7320     4.0000 
   C  21    2.6458     4.5826     3.0000     3.6056     3.0000     2.0000 
   C  22    4.5826     2.6457     3.6056     3.0000     2.0000     3.0000 
   C  23    6.2450     2.0000     5.0000     3.4641     2.6457     4.5826 
   C  24    2.0000     6.2450     3.4641     5.0001     4.5826     2.6458 
   H  25    3.1408     4.4187     1.8396     4.4727     3.5192     1.4157 
   H  26    4.4187     3.1408     4.4726     1.8397     1.4158     3.5191 
   H  27    1.7777     7.3908     1.1766     7.0993     6.2579     1.9038 
   H  28    7.3909     1.7777     7.0993     1.1766     1.9038     6.2579 
   H  29    7.4602     1.0063     6.9313     1.6200     1.9038     6.1678 
   H  30    6.5928     0.8248     6.0631     1.1766     1.0698     5.2916 
   H  31    5.1132     2.7583     5.1350     1.1766     1.0698     4.1962 
   H  32    5.2531     3.4980     5.5863     1.6200     1.9038     4.6051 
   H  33    6.1078     3.1762     6.3252     1.1766     1.9038     5.3636 
   H  34    6.6344     3.0874     6.7943     1.1766     2.0939     5.8449 
   H  35    7.4970     3.1407     7.5792     1.6200     2.6200     6.6486 
   H  36    7.3996     2.2883     7.2530     1.1766     2.0939     6.3723 
   H  37    1.0063     7.4601     1.6200     6.9313     6.1678     1.9038 
   H  38    0.8248     6.5928     1.1766     6.0631     5.2916     1.0698 
   H  39    2.7584     5.1131     1.1766     5.1350     4.1962     1.0698 
   H  40    3.4981     5.2531     1.6200     5.5863     4.6051     1.9038 
   H  41    3.1763     6.1077     1.1766     6.3252     5.3636     1.9038 
   H  42    3.0875     6.6344     1.1766     6.7943     5.8449     2.0939 
   H  43    3.1408     7.4969     1.6200     7.5792     6.6486     2.6200 
   H  44    2.2884     7.3996     1.1766     7.2530     6.3723     2.0939 
   H  45    4.4187     3.1407     3.2069     3.6200     2.6200     2.7431 
   H  46    3.1408     4.4186     3.6200     3.2069     2.7431     2.6200 
   H  47    6.6898     1.4956     5.5456     3.1995     2.5121     5.0675 
   H  48    6.7055     2.3716     5.3370     4.0130     3.2379     5.0104 
   H  49    5.8323     2.5558     4.4738     3.8121     2.9083     4.1339 
   H  50    1.4956     6.6898     3.1995     5.5456     5.0676     2.5121 
   H  51    2.3716     6.7055     4.0130     5.3371     5.0105     3.2380 
   H  52    2.5558     5.8323     3.8121     4.4739     4.1340     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.6457     0.0000 
   C  11    3.6056     4.3589     2.6458     5.2915     0.0000 
   C  12    2.5036     3.0880     1.5060     4.0664     1.4142     0.0000 
   C  13    4.3589     3.6055     5.2915     2.6457     7.9373     6.6936 
   C  14    3.0880     2.5036     4.0664     1.5060     6.6936     5.5324 
   C  15    4.0576     3.1196     4.8439     2.3942     7.4294     6.0828 
   C  16    3.1197     4.0576     2.3942     4.8440     1.4142     2.0000 
   C  17    2.0000     3.0000     1.7321     3.6056     2.6457     2.3942 
   C  18    3.0000     2.0000     3.6056     1.7321     6.0828     4.6981 
   C  19    2.6458     1.7321     3.0000     2.0000     5.2916     3.8823 
   C  20    1.7321     2.6458     2.0000     3.0000     3.6055     3.1196 
   C  21    1.7320     1.0000     2.0000     1.7320     4.3589     2.9671 
   C  22    1.0001     1.7321     1.7321     2.0000     4.0000     3.1623 
   C  23    2.6458     3.4641     3.0000     3.6055     4.3589     4.0576 
   C  24    3.4641     2.6458     3.6055     3.0000     5.5678     4.1642 
   H  25    1.8397     1.4158     2.8292     0.6200     5.4428     4.3144 
   H  26    1.4158     1.8397     0.6200     2.8292     2.6009     1.2564 
   H  27    4.5352     3.6354     5.3673     2.8242     7.9775     6.6486 
   H  28    3.6355     4.5353     2.8243     5.3674     1.0698     2.0939 
   H  29    3.5257     4.4985     2.9036     5.2189     1.9038     2.6200 
   H  30    2.6489     3.6234     2.0632     4.3461     1.9038     2.0939 
   H  31    1.8848     2.4901     0.8901     3.4584     1.9038     0.6200 
   H  32    2.6112     3.0021     1.6788     4.0016     1.9038     0.6200 
   H  33    3.1229     3.6933     2.1242     4.6776     1.0698     0.6200 
   H  34    3.5086     4.1517     2.5121     5.1222     0.6200     1.0698 
   H  35    4.2101     4.9340     3.2380     5.8809     0.6200     1.9038 
   H  36    3.8024     4.6403     2.9083     5.5256     0.6200     1.9038 
   H  37    4.4984     3.5256     5.2188     2.9035     7.7487     6.3723 
   H  38    3.6233     2.6488     4.3461     2.0631     6.8935     5.5285 
   H  39    2.4900     1.8848     3.4584     0.8901     6.0933     4.9165 
   H  40    3.0021     2.6112     4.0016     1.6788     6.5732     5.5000 
   H  41    3.6933     3.1229     4.6776     2.1242     7.2971     6.1492 
   H  42    4.1517     3.5086     5.1222     2.5121     7.7565     6.5732 
   H  43    4.9340     4.2100     5.8808     3.2380     8.5255     7.2971 
   H  44    4.6402     3.8024     5.5256     2.9083     8.1613     6.8680 
   H  45    1.4158     1.8397     2.2901     1.7733     4.6200     3.7556 
   H  46    1.8396     1.4158     1.7732     2.2901     3.8787     2.4675 
   H  47    2.9083     3.8121     3.0634     4.0750     4.0203     3.9142 
   H  48    3.2380     4.0130     3.6200     4.0601     4.8707     4.6521 
   H  49    2.5121     3.1995     3.0634     3.1879     4.7545     4.2867 
   H  50    3.8121     2.9083     4.0750     3.0634     6.1504     4.7407 
   H  51    4.0130     3.2380     4.0601     3.6200     5.8193     4.4442 
   H  52    3.1995     2.5121     3.1879     3.0634     4.9942     3.6021 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4142     0.0000 
   C  15    1.4142     2.0000     0.0000 
   C  16    7.4294     6.0828     7.1689     0.0000 
   C  17    6.0828     4.6981     5.9940     1.5060     0.0000 
   C  18    2.6458     2.3942     1.5060     5.9941     5.0001     0.0000 
   C  19    3.6056     3.1197     2.5036     5.3786     4.5826     1.0000 
   C  20    5.2915     3.8822     5.3785     2.5036     1.0000     4.5826 
   C  21    4.0000     3.1623     3.1623     4.3814     3.6055     1.7321 
   C  22    4.3589     2.9671     4.3814     3.1623     1.7320     3.6056 
   C  23    5.5677     4.1641     5.8873     3.0880     1.7320     5.2915 
   C  24    4.3589     4.0576     3.0880     5.8874     5.2915     1.7320 
   H  25    2.6008     1.2564     2.6814     4.8368     3.4849     2.2901 
   H  26    5.4428     4.3144     4.8368     2.6815     2.2901     3.4849 
   H  27    1.0698     2.0939     0.6200     7.6549     6.4244     2.1242 
   H  28    7.9775     6.6486     7.6549     0.6200     2.1242     6.4244 
   H  29    7.7487     6.3723     7.5815     0.6200     1.6788     6.4691 
   H  30    6.8935     5.5285     6.7050     0.6200     0.8901     5.5994 
   H  31    6.0933     4.9165     5.5285     2.0939     2.0631     4.1829 
   H  32    6.5732     5.5000     5.8449     2.6200     2.9035     4.4047 
   H  33    7.2971     6.1492     6.6486     2.0939     2.8242     5.2361 
   H  34    7.7565     6.5732     7.1498     1.9038     2.9083     5.7523 
   H  35    8.5255     7.2971     7.9775     1.9038     3.2380     6.6019 
   H  36    8.1613     6.8680     7.7487     1.0698     2.5121     6.4561 
   H  37    1.9038     2.6200     0.6200     7.5815     6.4690     1.6788 
   H  38    1.9038     2.0939     0.6200     6.7050     5.5993     0.8901 
   H  39    1.9038     0.6200     2.0939     5.5285     4.1828     2.0632 
   H  40    1.9038     0.6200     2.6200     5.8449     4.4046     2.9036 
   H  41    1.0698     0.6200     2.0939     6.6486     5.2360     2.8243 
   H  42    0.6200     1.0698     1.9038     7.1498     5.7523     2.9083 
   H  43    0.6200     1.9038     1.9038     7.9775     6.6018     3.2380 
   H  44    0.6200     1.9038     1.0698     7.7487     6.4560     2.5121 
   H  45    3.8787     2.4675     4.0596     3.7556     2.2901     3.4850 
   H  46    4.6200     3.7556     3.7556     4.0596     3.4849     2.2901 
   H  47    6.1504     4.7406     6.4057     2.6744     1.5200     5.7167 
   H  48    5.8193     4.4441     6.2624     3.5449     2.2900     5.7745 
   H  49    4.9941     3.6021     5.3903     3.5620     2.1114     4.9081 
   H  50    4.0204     3.9142     2.6745     6.4058     5.7167     1.5200 
   H  51    4.8708     4.6521     3.5449     6.2625     5.7745     2.2900 
   H  52    4.7546     4.2868     3.5620     5.3904     4.9081     2.1114 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    4.3590     0.0000 
   C  21    1.0001     3.4641     0.0000 
   C  22    3.4642     1.0000     2.6458     0.0000 
   C  23    5.1962     1.0000     4.3589     1.7320     0.0000 
   C  24    1.0000     5.1962     1.7321     4.3590     6.0828     0.0000 
   H  25    2.6200     2.7431     2.2900     1.7733     3.2070     3.6200 
   H  26    2.7431     2.6200     1.7732     2.2901     3.6200     3.2070 
   H  27    3.1229     5.7474     3.7556     4.7624     6.1761     3.6933 
   H  28    5.7475     3.1229     4.7624     3.7556     3.6933     6.1762 
   H  29    5.9033     2.6112     4.9033     3.4095     3.0021     6.4541 
   H  30    5.0590     1.8848     4.0596     2.5815     2.4900     5.6520 
   H  31    3.4259     2.6488     2.4675     2.5815     3.6233     3.8242 
   H  32    3.5215     3.5256     2.6845     3.4095     4.4984     3.6872 
   H  33    4.3791     3.6354     3.5055     3.7556     4.5352     4.5634 
   H  34    4.9081     3.8024     4.0203     4.0478     4.6402     5.1005 
   H  35    5.7745     4.2100     4.8708     4.6200     4.9340     5.9770 
   H  36    5.7167     3.5086     4.7546     4.0478     4.1517     6.0625 
   H  37    2.6112     5.9032     3.4095     4.9033     6.4540     3.0021 
   H  38    1.8848     5.0589     2.5815     4.0596     5.6519     2.4901 
   H  39    2.6489     3.4258     2.5815     2.4675     3.8241     3.6234 
   H  40    3.5257     3.5215     3.4095     2.6845     3.6871     4.4985 
   H  41    3.6355     4.3791     3.7556     3.5055     4.5633     4.5353 
   H  42    3.8024     4.9080     4.0478     4.0203     5.1005     4.6403 
   H  43    4.2101     5.7745     4.6200     4.8708     5.9770     4.9340 
   H  44    3.5086     5.7166     4.0478     4.7546     6.0625     4.1517 
   H  45    3.5192     1.4158     2.8292     0.6200     1.8396     4.4727 
   H  46    1.4158     3.5191     0.6200     2.8292     4.4726     1.8397 
   H  47    5.5323     1.1766     4.6402     2.1114     0.6200     6.3723 
   H  48    5.7415     1.6199     4.9339     2.2900     0.6200     6.6486 
   H  49    4.9156     1.1766     4.1517     1.5200     0.6200     5.8449 
   H  50    1.1766     5.5323     2.1115     4.6403     6.3723     0.6200 
   H  51    1.6199     5.7415     2.2901     4.9340     6.6486     0.6200 
   H  52    1.1766     4.9156     1.5201     4.1518     5.8449     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.1269     0.0000 
   H  27    3.0083     5.3966     0.0000 
   H  28    5.3966     3.0084     8.1591     0.0000 
   H  29    5.1480     3.2488     8.0426     0.8768     0.0000 
   H  30    4.2936     2.4697     7.1689     1.2400     0.8768     0.0000 
   H  31    3.6952     0.6981     6.0828     2.3532     2.6924     2.0000 
   H  32    4.3309     1.2096     6.4317     2.6924     3.2400     2.6924 
   H  33    4.9339     1.8543     7.2234     2.0000     2.6924     2.3532 
   H  34    5.3411     2.3258     7.7177     1.6640     2.4531     2.2910 
   H  35    6.0492     3.1408     8.5355     1.4142     2.2910     2.4531 
   H  36    5.6117     2.9814     8.2757     0.5374     1.4142     1.6640 
   H  37    3.2487     5.1479     0.8768     8.0426     8.0208     7.1444 
   H  38    2.4696     4.2935     1.2400     7.1689     7.1444     6.2682 
   H  39    0.6980     3.6952     2.3532     6.0828     5.8456     4.9898 
   H  40    1.2096     4.3309     2.6924     6.4317     6.0828     5.2657 
   H  41    1.8543     4.9339     2.0000     7.2234     6.9145     6.0828 
   H  42    2.3257     5.3411     1.6640     7.7177     7.4294     6.5912 
   H  43    3.1407     6.0492     1.4142     8.5355     8.2757     7.4294 
   H  44    2.9813     5.6117     0.5374     8.2757     8.1029     7.2365 
   H  45    1.3801     2.8059     4.3814     4.3563     3.9660     3.1623 
   H  46    2.8059     1.3800     4.3563     4.3814     4.6181     3.8123 
   H  47    3.7270     3.6727     6.7219     3.2544     2.4990     2.1173 
   H  48    3.6055     4.2400     6.5052     4.1298     3.3730     2.9743 
   H  49    2.7290     3.6727     5.6457     4.1783     3.5424     2.9473 
   H  50    3.6727     3.7270     3.2545     6.7220     6.9579     6.1362 
   H  51    4.2400     3.6055     4.1298     6.5053     6.8468     6.0735 
   H  52    3.6727     2.7290     4.1783     5.6458     5.9721     5.1968 

              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    1.6640     1.4142     0.5374     0.0000 
   H  35    2.4531     2.2910     1.4142     0.8768     0.0000 
   H  36    2.2910     2.4531     1.6640     1.2400     0.8768     0.0000 
   H  37    5.8456     6.0828     6.9145     7.4294     8.2757     8.1029 
   H  38    4.9898     5.2657     6.0828     6.5912     7.4294     7.2365 
   H  39    4.3018     4.8800     5.5324     5.9608     6.6936     6.2845 
   H  40    4.8800     5.5373     6.1200     6.5099     7.1869     6.6936 
   H  41    5.5324     6.1200     6.7665     7.1869     7.9033     7.4575 
   H  42    5.9608     6.5099     7.1869     7.6220     8.3575     7.9373 
   H  43    6.6936     7.1869     7.9033     8.3575     9.1180     8.7344 
   H  44    6.2845     6.6936     7.4575     7.9373     8.7344     8.4250 
   H  45    3.1623     3.9660     4.3563     4.6614     5.2400     4.6614 
   H  46    2.0351     2.1192     2.9671     3.4939     4.3589     4.3186 
   H  47    3.5568     4.4133     4.3312     4.3680     4.5652     3.7437 
   H  48    4.2334     5.1068     5.1118     5.1886     5.4270     4.6146 
   H  49    3.7914     4.6651     4.8110     4.9753     5.3494     4.6072 
   H  50    4.3695     4.2830     5.1598     5.6972     6.5741     6.6307 
   H  51    4.1737     3.9166     4.7802     5.3117     6.1810     6.3470 
   H  52    3.3054     3.1008     3.9742     4.5101     5.3852     5.5056 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    2.6924     2.0000     0.0000 
   H  40    3.2400     2.6924     0.8768     0.0000 
   H  41    2.6924     2.3532     1.2400     0.8768     0.0000 
   H  42    2.4531     2.2910     1.6640     1.4142     0.5374     0.0000 
   H  43    2.2910     2.4531     2.4531     2.2910     1.4142     0.8768 
   H  44    1.4142     1.6640     2.2910     2.4531     1.6640     1.2400 
   H  45    4.6181     3.8123     2.0351     2.1192     2.9671     3.4939 
   H  46    3.9660     3.1623     3.1623     3.9660     4.3563     4.6614 
   H  47    6.9578     6.1361     4.3694     4.2830     5.1598     5.6972 
   H  48    6.8467     6.0734     4.1736     3.9165     4.7801     5.3116 
   H  49    5.9720     5.1967     3.3053     3.1007     3.9741     4.5101 
   H  50    2.4990     2.1173     3.5569     4.4134     4.3313     4.3680 
   H  51    3.3730     2.9743     4.2335     5.1069     5.1119     5.1887 
   H  52    3.5424     2.9473     3.7914     4.6652     4.8111     4.9753 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    4.3589     4.3186     0.0000 
   H  46    5.2400     4.6614     3.1269     0.0000 
   H  47    6.5740     6.6306     2.3470     4.6766     0.0000 
   H  48    6.1809     6.3469     2.2900     5.0727     0.8768     0.0000 
   H  49    5.3851     5.5055     1.4244     4.3482     1.2399     0.8768 
   H  50    4.5653     3.7437     4.6767     2.3470     6.7068     6.9145 
   H  51    5.4271     4.6147     5.0728     2.2901     6.9145     7.2234 
   H  52    5.3494     4.6073     4.3483     1.4245     6.0828     6.4317 

              H  49      H  50      H  51      H  52
              --------------------------------------------
   H  49    0.0000 
   H  50    6.0828     0.0000 
   H  51    6.4317     0.8768     0.0000 
   H  52    5.6652     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2873187279
   O   2   -0.2873187279
   C   3   -0.0090315421
   C   4   -0.0090315421
   C   5    0.0054835914
   C   6    0.0054835914
   C   7   -0.0171120736
   C   8   -0.0171120736
   C   9   -0.0466891537
   C  10   -0.0466891537
   C  11   -0.0559247956
   C  12   -0.0559247956
   C  13   -0.0559247956
   C  14   -0.0559247956
   C  15   -0.0559247956
   C  16   -0.0559247956
   C  17    0.1855374298
   C  18    0.1855374298
   C  19   -0.0029340691
   C  20   -0.0029340691
   C  21   -0.0474679599
   C  22   -0.0474679599
   C  23   -0.0360558504
   C  24   -0.0360558504
   H  25    0.0627662380
   H  26    0.0627662380
   H  27    0.0238053714
   H  28    0.0238053714
   H  29    0.0238053714
   H  30    0.0238053714
   H  31    0.0238053714
   H  32    0.0238053714
   H  33    0.0238053714
   H  34    0.0238053714
   H  35    0.0238053714
   H  36    0.0238053714
   H  37    0.0238053714
   H  38    0.0238053714
   H  39    0.0238053714
   H  40    0.0238053714
   H  41    0.0238053714
   H  42    0.0238053714
   H  43    0.0238053714
   H  44    0.0238053714
   H  45    0.0627397169
   H  46    0.0627397169
   H  47    0.0278694816
   H  48    0.0278694816
   H  49    0.0278694816
   H  50    0.0278694816
   H  51    0.0278694816
   H  52    0.0278694816


BOND ANGLES
   6    3   13   C2   C3   C3    179.974
   6    3   14   C2   C3   C3     90.000
   6    3   15   C2   C3   C3     90.000
  13    3   14   C3   C3   C3     90.000
  13    3   15   C3   C3   C3     90.000
  14    3   15   C3   C3   C3    179.974
   5    4   11   C2   C3   C3    179.974
   5    4   12   C2   C3   C3     90.000
   5    4   16   C2   C3   C3     90.000
  11    4   12   C3   C3   C3     90.000
  11    4   16   C3   C3   C3     90.000
  12    4   16   C3   C3   C3    179.974
   4    5    9   C3   C2   C2    119.998
   4    5   17   C3   C2   C2    120.001
   9    5   17   C2   C2   C2    120.001
   3    6   10   C3   C2   C2    120.001
   3    6   18   C3   C2   C2    119.998
  10    6   18   C2   C2   C2    120.001
   8    7    9   C2   C2   C2    120.001
   8    7   22   C2   C2   C2    120.001
   9    7   22   C2   C2   C2    119.998
   7    8   10   C2   C2   C2    120.001
   7    8   21   C2   C2   C2    119.999
  10    8   21   C2   C2   C2    120.001
   5    9    7   C2   C2   C2    119.998
   5    9   26   C2   C2   HC    120.000
   7    9   26   C2   C2   HC    120.002
   6   10    8   C2   C2   C2    120.001
   6   10   25   C2   C2   HC    119.998
   8   10   25   C2   C2   HC    120.002
   4   11   34   C3   C3   HC     90.000
   4   11   35   C3   C3   HC    179.974
   4   11   36   C3   C3   HC     90.000
  34   11   35   HC   C3   HC     90.000
  34   11   36   HC   C3   HC    179.974
  35   11   36   HC   C3   HC     90.000
   4   12   31   C3   C3   HC     90.000
   4   12   32   C3   C3   HC    179.974
   4   12   33   C3   C3   HC     90.000
  31   12   32   HC   C3   HC     90.000
  31   12   33   HC   C3   HC    179.974
  32   12   33   HC   C3   HC     90.000
   3   13   42   C3   C3   HC     90.000
   3   13   43   C3   C3   HC    179.974
   3   13   44   C3   C3   HC     90.000
  42   13   43   HC   C3   HC     90.000
  42   13   44   HC   C3   HC    179.974
  43   13   44   HC   C3   HC     90.000
   3   14   39   C3   C3   HC     90.000
   3   14   40   C3   C3   HC    179.974
   3   14   41   C3   C3   HC     90.000
  39   14   40   HC   C3   HC     90.000
  39   14   41   HC   C3   HC    179.974
  40   14   41   HC   C3   HC     90.000
   3   15   27   C3   C3   HC     90.000
   3   15   37   C3   C3   HC    179.974
   3   15   38   C3   C3   HC     90.000
  27   15   37   HC   C3   HC     90.000
  27   15   38   HC   C3   HC    179.974
  37   15   38   HC   C3   HC     90.000
   4   16   28   C3   C3   HC     90.000
   4   16   29   C3   C3   HC    179.974
   4   16   30   C3   C3   HC     90.000
  28   16   29   HC   C3   HC     90.000
  28   16   30   HC   C3   HC    179.974
  29   16   30   HC   C3   HC     90.000
   2   17    5   O2   C2   C2    119.999
   2   17   20   O2   C2   C2    120.001
   5   17   20   C2   C2   C2    120.001
   1   18    6   O2   C2   C2    120.001
   1   18   19   O2   C2   C2    120.001
   6   18   19   C2   C2   C2    119.998
  18   19   21   C2   C2   C2    119.998
  18   19   24   C2   C2   C3    120.001
  21   19   24   C2   C2   C3    120.001
  17   20   22   C2   C2   C2    120.001
  17   20   23   C2   C2   C3    120.001
  22   20   23   C2   C2   C3    119.999
   8   21   19   C2   C2   C2    120.001
   8   21   46   C2   C2   HC    120.001
  19   21   46   C2   C2   HC    119.998
   7   22   20   C2   C2   C2    120.001
   7   22   45   C2   C2   HC    119.998
  20   22   45   C2   C2   HC    120.001
  20   23   47   C2   C3   HC     90.001
  20   23   48   C2   C3   HC    179.974
  20   23   49   C2   C3   HC     89.999
  47   23   48   HC   C3   HC     90.000
  47   23   49   HC   C3   HC    179.974
  48   23   49   HC   C3   HC     90.000
  19   24   50   C2   C3   HC     90.001
  19   24   51   C2   C3   HC    179.974
  19   24   52   C2   C3   HC     89.999
  50   24   51   HC   C3   HC     90.000
  50   24   52   HC   C3   HC    179.974
  51   24   52   HC   C3   HC     90.000


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