Sign In Join Free

Products Information

Venlafaxine hydrochloride
Venlafaxine hydrochloride ID: API-29331
CAS:99300-78-4
Supplier:APIchem

Get a quote


SMILES:Cl.OC1(C(CN(C)C)c2ccc(OC)cc2)CCCCC1	ChemMol.com
FORMULA: C17H28ClNO2
MASS: 313.8627
EXACT MASS: 313.1808568
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    6.1838     0.0000 
   O   3    6.5526     5.0000     0.0000 
   N   4    7.6428     2.0000     4.3589     0.0000 
   C   5    5.2050     1.0000     4.5826     2.6457     0.0000 
   C   6    5.9312     1.0000     4.0000     1.7320     1.0000     0.0000 
   C   7    5.0762     1.4142     5.5371     3.3858     1.0000     1.9318 
   C   8    4.5240     1.9318     3.8823     3.1195     1.0000     1.4142 
   C   9    3.5379     2.7320     4.3363     4.1143     1.7320     2.3941 
   C  10    4.2211     2.3941     5.8645     4.3197     1.7320     2.7320 
   C  11    3.3455     2.9093     5.3352     4.6251     2.0000     2.9093 
   C  12    6.8793     1.0000     4.5826     1.0000     1.7320     1.0000 
   C  13    5.8411     2.0000     3.0000     2.0000     1.7320     1.0000 
   C  14    6.7234     2.6457     2.6457     1.7320     2.6457     1.7320 
   C  15    4.9971     2.6457     2.6457     2.9999     2.0000     1.7320 
   C  16    8.5766     2.6457     5.1961     1.0000     3.4640     2.6457 
   C  17    7.5731     2.6457     3.4641     1.0000     2.9999     2.0000 
   C  18    6.8662     3.6055     1.7320     2.6457     3.4641     2.6457 
   C  19    5.1876     3.6055     1.7320     3.6055     3.0000     2.6457 
   C  20    6.1642     4.0000     1.0000     3.4641     3.6055     3.0000 
   C  21    7.5514     5.5678     1.0000     4.5826     5.2915     4.5826 
   H  22    6.1362     0.1500     4.8500     1.9293     0.9341     0.8500 
   H  23    4.3676     2.4655     3.3634     3.3512     1.5968     1.7679 
   H  24    5.0778     1.7618     3.5104     2.5810     1.0813     0.9736 
   H  25    5.6906     0.9736     5.6328     2.9695     1.0813     1.7618 
   H  26    5.3023     1.7679     6.1556     3.7661     1.5968     2.4655 
   H  27    4.6772     2.4605     6.3891     4.4531     2.0296     3.0012 
   H  28    3.8947     3.0048     6.3095     4.9396     2.3452     3.3444 
   H  29    2.9274     3.3444     4.5171     4.7163     2.3452     3.0048 
   H  30    3.5830     3.0012     3.7738     4.1082     2.0296     2.4605 
   H  31    3.1575     3.3425     5.9294     5.1520     2.5069     3.4597 
   H  32    2.7442     3.4597     5.2900     5.0740     2.5069     3.3425 
   H  33    7.3830     1.2647     5.1331     1.0812     2.1828     1.5967 
   H  34    6.6195     0.4682     4.9968     1.5967     1.4155     1.0812 
   H  35    6.4141     0.6200     5.6200     2.3715     1.4158     1.6200 
   H  36    7.2457     2.6008     3.1407     1.2347     2.8291     1.8396 
   H  37    4.4409     2.6009     3.1408     3.3533     1.7733     1.8397 
   H  38    8.8052     3.0873     4.9155     1.1766     3.8120     2.9082 
   H  39    9.1627     3.1408     5.7415     1.6200     4.0130     3.2380 
   H  40    8.3877     2.2883     5.5322     1.1766     3.1994     2.5120 
   H  41    6.9531     2.2883     3.1995     1.1766     2.4824     1.4955 
   H  42    7.5959     3.1407     2.9435     1.6200     3.3532     2.3715 
   H  43    8.1931     3.0874     3.8121     1.1766     3.5504     2.5558 
   H  44    7.4593     4.0601     1.8396     2.8292     4.0130     3.1407 
   H  45    4.7816     4.0601     1.8397     4.2100     3.3533     3.1408 
   H  46    7.5482     6.0624     1.1766     5.1724     5.7166     5.0675 
   H  47    8.1707     5.9770     1.6199     4.8212     5.7744     5.0104 
   H  48    7.6053     5.1005     1.1766     4.0019     4.9081     4.1339 
   H  49    1.0000     6.5802     6.1642     7.8404     5.5814     6.1838 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    2.3941     2.3941     3.3460     3.3460     3.7320     0.0000 
   C  13    2.7320     1.5060     2.4495     3.3460     3.2348     1.7320 
   C  14    3.6326     2.5036     3.4252     4.3197     4.2341     2.0000 
   C  15    2.9093     1.2393     1.8804     3.2348     2.8284     2.6457 
   C  16    4.0575     4.0575     5.0390     5.0390     5.4640     1.7320 
   C  17    3.8981     3.1622     4.1468     4.7320     4.8365     1.7320 
   C  18    4.4641     3.0880     3.8730     5.0390     4.7883     3.0000 
   C  19    3.8982     2.1918     2.6084     4.1468     3.6056     3.4641 
   C  20    4.5747     2.9671     3.5406     4.9659     4.5237     3.6055 
   C  21    6.2763     4.6981     5.2475     6.6974     6.2392     5.0000 
   H  22    1.4602     1.8288     2.6602     2.4216     2.8873     0.9341 
   H  23    2.3451     0.6200     1.0812     2.5068     2.0295     2.7667 
   H  24    2.0295     0.6200     1.5967     2.5068     2.3451     1.9705 
   H  25    0.6200     2.0295     2.5068     1.5967     2.3451     1.9705 
   H  26    0.6200     2.3451     2.5068     1.0812     2.0295     2.7667 
   H  27    1.0813     2.5068     2.3451     0.6200     1.5967     3.4558 
   H  28    1.5968     2.5069     2.0295     0.6201     1.0813     3.9641 
   H  29    2.5069     1.5968     0.6201     2.0295     1.0813     3.9641 
   H  30    2.5068     1.0813     0.6200     2.3451     1.5967     3.4558 
   H  31    2.0296     2.3451     1.5967     1.0813     0.6200     4.2258 
   H  32    2.3451     2.0296     1.0813     1.5967     0.6200     4.2258 
   H  33    2.6594     2.9525     3.8702     3.6515     4.1577     0.6199 
   H  34    1.8747     2.2715     3.1348     2.8604     3.3672     0.6199 
   H  35    1.3894     2.4104     3.0890     2.3796     3.0771     1.4158 
   H  36    3.7683     2.8889     3.8579     4.5539     4.5913     1.7732 
   H  37    2.5563     0.8248     1.2674     2.7314     2.2353     2.8292 
   H  38    4.4984     4.2867     5.2843     5.4574     5.7989     2.1114 
   H  39    4.5352     4.6521     5.6253     5.5290     6.0090     2.2901 
   H  40    3.6688     3.9141     4.8608     4.6656     5.1819     1.5200 
   H  41    3.4261     2.5578     3.5353     4.2065     4.2514     1.5200 
   H  42    4.3028     3.3422     4.2856     5.0705     5.0632     2.2901 
   H  43    4.4070     3.7717     4.7604     5.2780     5.4293     2.1114 
   H  44    5.0106     3.6932     4.4920     5.6253     5.4018     3.3533 
   H  45    4.1762     2.4443     2.6269     4.2856     3.6189     4.0130 
   H  46    6.6851     5.0509     5.5096     7.0381     6.5090     5.5456 
   H  47    6.7683     5.2360     5.8270     7.2352     6.8132     5.3371 
   H  48    5.9043     4.4046     5.0483     6.3988     6.0214     4.4739 
   H  49    5.6178     4.7744     3.8529     4.8590     3.9054     7.1684 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    2.9999     2.6457     3.9999     0.0000 
   C  17    1.7320     1.0000     2.6457     1.7320     0.0000 
   C  18    1.7320     1.0000     2.0000     3.4641     1.7320     0.0000 
   C  19    1.7320     2.0000     1.0000     4.5825     2.9999     1.7320 
   C  20    2.0000     1.7320     1.7320     4.3589     2.6457     1.0000 
   C  21    3.6055     3.0000     3.4641     5.2915     3.6055     2.0000 
   H  22    1.8500     2.5045     2.5045     2.6215     2.5342     3.4601 
   H  23    1.4739     2.3975     0.8020     4.3312     3.2058     2.7919 
   H  24    0.8898     1.8896     0.9256     3.5491     2.5505     2.5326 
   H  25    2.6945     3.4922     3.0792     3.5491     3.6019     4.3990 
   H  26    3.3214     4.1906     3.5293     4.3312     4.3745     5.0512 
   H  27    3.7364     4.6743     3.7451     5.0759     4.9783     5.4591 
   H  28    3.9168     4.9017     3.7165     5.6505     5.3437     5.5842 
   H  29    2.9787     3.9245     2.2776     5.6505     4.6997     4.2715 
   H  30    2.2585     3.1679     1.4875     5.0759     3.9905     3.4760 
   H  31    3.8427     4.8427     3.4465     5.9524     5.4166     5.4082 
   H  32    3.5179     4.5015     2.9480     5.9524     5.1912     4.9464 
   H  33    2.3450     2.5068     3.2656     1.4155     2.0295     3.4977 
   H  34    2.0295     2.5068     2.8113     2.1828     2.3450     3.4977 
   H  35    2.6200     3.2380     3.2380     2.8291     3.1407     4.2100 
   H  36    1.4157     0.6200     2.2900     2.0699     0.3800     1.4158 
   H  37    1.4158     2.2901     0.6201     4.3433     3.1408     2.6200 
   H  38    3.0633     2.5121     4.0477     0.6200     1.5200     3.1995 
   H  39    3.6200     3.2380     4.6200     0.6201     2.2901     4.0130 
   H  40    3.0633     2.9083     4.0477     0.6200     2.1114     3.8121 
   H  41    1.1120     0.5572     2.0402     2.1114     0.6200     1.5200 
   H  42    1.8396     0.8743     2.6008     2.2901     0.6200     1.2346 
   H  43    2.3520     1.5679     3.2566     1.5200     0.6200     2.1114 
   H  44    2.2900     1.4158     2.6199     3.5191     1.8397     0.6200 
   H  45    2.2901     2.6200     1.4158     5.1927     3.6200     2.2901 
   H  46    4.0750     3.5505     3.8121     5.9014     4.2047     2.5558 
   H  47    4.0601     3.3533     4.0130     5.4428     3.8242     2.3716 
   H  48    3.1879     2.4825     3.1995     4.6842     3.0148     1.4956 
   H  49    5.9312     6.7279     5.0032     8.8101     7.6428     6.7234 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    2.6457     1.7320     0.0000 
   H  22    3.4601     3.8500     5.4196     0.0000 
   H  23    1.6401     2.5032     4.2295     2.3470     0.0000 
   H  24    1.9237     2.5454     4.2546     1.6289     0.7971     0.0000 
   H  25    4.0789     4.6446     6.2979     1.0695     2.6463     2.1562 
   H  26    4.5177     5.1902     6.8863     1.8550     2.9532     2.6463 
   H  27    4.6881     5.4651     7.1908     2.5238     3.0557     2.9499 
   H  28    4.5791     5.4455     7.1760     3.0373     2.9499     3.0558 
   H  29    2.8340     3.8158     5.4711     3.2763     1.5279     2.1653 
   H  30    2.0639     3.0322     4.7092     2.9046     0.7847     1.5279 
   H  31    4.2042     5.1343     6.8442     3.3414     2.6463     2.9532 
   H  32    3.5907     4.5587     6.2348     3.4238     2.1562     2.6464 
   H  33    4.0760     4.1712     5.4894     1.2707     3.3625     2.5702 
   H  34    3.7220     4.0023     5.4894     0.4839     2.7526     1.9941 
   H  35    4.2100     4.6200     6.1810     0.7700     2.9857     2.3335 
   H  36    2.6199     2.2900     3.3533     2.4758     2.8845     2.2703 
   H  37    1.4158     2.2901     4.0130     2.4759     0.2248     0.8708 
   H  38    4.5067     4.1517     4.9081     3.0402     4.4813     3.7309 
   H  39    5.1927     4.9340     5.7745     3.1353     4.9429     4.1570 
   H  40    4.7389     4.6402     5.7166     2.2956     4.2667     3.4701 
   H  41    2.4824     2.2883     3.5086     2.1585     2.5858     1.9418 
   H  42    2.7430     2.2145     3.0074     3.0167     3.2696     2.7226 
   H  43    3.5504     3.0874     3.8024     2.9924     3.8258     3.1637 
   H  44    2.2900     1.4157     1.7732     3.9197     3.4112     3.1243 
   H  45    0.6201     1.4158     2.8292     3.9197     1.8348     2.3163 
   H  46    2.9083     2.1114     0.6200     5.9131     4.5394     4.6556 
   H  47    3.2379     2.2900     0.6200     5.8313     4.7927     4.7633 
   H  48    2.5121     1.5200     0.6200     4.9547     3.9925     3.9112 
   H  49    4.9971     5.9210     7.1473     6.5125     4.4926     5.2619 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5279     0.7847     0.0000 
   H  28    2.1653     1.5279     0.7971     0.0000 
   H  29    3.0558     2.9499     2.6463     2.1562     0.0000 
   H  30    2.9499     3.0557     2.9532     2.6463     0.7971     0.0000 
   H  31    2.6464     2.1562     1.5278     0.7847     1.5278     2.1652 
   H  32    2.9532     2.6463     2.1652     1.5278     0.7847     1.5278 
   H  33    2.1349     2.9157     3.6625     4.2562     4.4903     4.0273 
   H  34    1.3887     2.1844     2.9041     3.4690     3.7526     3.3524 
   H  35    0.7845     1.5162     2.2864     2.9490     3.6778     3.4413 
   H  36    3.5274     4.2781     4.8407     5.1574     4.3944     3.6675 
   H  37    2.8366     3.1674     3.2801     3.1704     1.6624     0.8816 
   H  38    4.0292     4.8222     5.5449     6.0753     5.8817     5.2512 
   H  39    3.9930     4.7541     5.5181     6.1320     6.2401     5.6816 
   H  40    3.1187     3.8773     4.6425     5.2646     5.4801     4.9723 
   H  41    3.1999     3.9428     4.4966     4.8100     4.0826     3.3705 
   H  42    4.0688     4.8179     5.3720     5.6689     4.7953     4.0419 
   H  43    4.0592     4.8473     5.4878     5.8944     5.3175     4.6105 
   H  44    4.9026     5.5845     6.0263     6.1800     4.8906     4.0947 
   H  45    4.4316     4.7871     4.8624     4.6524     2.7149     2.0231 
   H  46    6.7492     7.3013     7.5571     7.4861     5.6713     4.9403 
   H  47    6.7519     7.3711     7.7112     7.7294     6.0700     5.3010 
   H  48    5.8774     6.5039     6.8611     6.9078     5.3359     4.5513 
   H  49    6.2128     5.9269     5.3749     4.6244     3.2364     3.7343 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    4.6061     4.6876     0.0000 
   H  34    3.8093     3.9074     0.7970     0.0000 
   H  35    3.4180     3.6699     1.4195     0.7967     0.0000 
   H  36    5.1833     4.9166     2.1693     2.3583     3.1407     0.0000 
   H  37    2.8492     2.3289     3.4355     2.8610     3.1408     2.8059 
   H  38    6.3186     6.2505     1.9300     2.6419     3.3469     1.8960 
   H  39    6.4766     6.5146     1.8778     2.6726     3.2380     2.6458 
   H  40    5.6307     5.7062     1.0254     1.8216     2.3611     2.3963 
   H  41    4.8408     4.5872     1.9808     2.0774     2.8462     0.3475 
   H  42    5.6638     5.3571     2.6367     2.8866     3.6739     0.5415 
   H  43    6.0012     5.7986     2.2545     2.7298     3.5208     0.9679 
   H  44    6.0214     5.5661     3.7874     3.8988     4.6468     1.6200 
   H  45    4.1844     3.4975     4.6304     4.2219     4.6469     3.2400 
   H  46    7.1004     6.4490     6.0534     6.0125     6.6801     3.9390 
   H  47    7.4224     6.8284     5.7866     5.8600     6.5813     3.6200 
   H  48    6.6361     6.0765     4.9388     4.9886     5.7056     2.7824 
   H  49    3.8506     3.2854     7.7148     6.9877     6.8878     7.2925 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    4.4626     0.0000 
   H  39    4.9592     0.8768     0.0000 
   H  40    4.3107     1.2399     0.8769     0.0000 
   H  41    2.5222     2.0379     2.7145     2.3520     0.0000 
   H  42    3.1644     1.9721     2.8059     2.7145     0.8768     0.0000 
   H  43    3.7598     1.1121     1.9721     2.0379     1.2400     0.8768 
   H  44    3.2400     3.1552     4.0131     3.9474     1.8332     1.2347 
   H  45    1.6200     5.1259     5.8050     5.3312     3.0986     3.3533 
   H  46    4.3170     5.5256     6.3904     6.3159     4.0750     3.6136 
   H  47    4.5801     5.0048     5.8809     5.9135     3.8211     3.2069 
   H  48    3.7870     4.2913     5.1595     5.1222     2.9638     2.4082 
   H  49    4.5168     8.9732     9.4146     8.6884     7.0289     7.5841 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    2.0437     0.0000 
   H  45    4.1685     2.8059     0.0000 
   H  46    4.4184     2.3825     2.9659     0.0000 
   H  47    3.9264     2.0000     3.4457     0.8768     0.0000 
   H  48    3.1879     1.1752     2.8250     1.2399     0.8768     0.0000 
   H  49    8.2575     7.2858     4.5060     7.0684     7.7590     7.2784 

              H  49
              -----------
   H  49    0.0000 



ATOMIC CHARGES
  Cl   1   -0.1453996612
   O   2   -0.3879315268
   O   3   -0.4951109263
   N   4   -0.3076780704
   C   5    0.0740313730
   C   6    0.0256731528
   C   7   -0.0233865017
   C   8   -0.0233865017
   C   9   -0.0504395168
   C  10   -0.0504395168
   C  11   -0.0528780956
   C  12    0.0077566998
   C  13   -0.0401192297
   C  14   -0.0547199737
   C  15   -0.0547199737
   C  16   -0.0130283690
   C  17   -0.0130283690
   C  18   -0.0196873151
   C  19   -0.0196873151
   C  20    0.1201126837
   C  21    0.0787861613
   H  22    0.0389225016
   H  23    0.0293018133
   H  24    0.0293018133
   H  25    0.0293018133
   H  26    0.0293018133
   H  27    0.0266171355
   H  28    0.0266171355
   H  29    0.0266171355
   H  30    0.0266171355
   H  31    0.0265307089
   H  32    0.0265307089
   H  33    0.0433121678
   H  34    0.0433121678
   H  35    0.2101845160
   H  36    0.0621520805
   H  37    0.0621520805
   H  38    0.0390519529
   H  39    0.0390519529
   H  40    0.0390519529
   H  41    0.0390519529
   H  42    0.0390519529
   H  43    0.0390519529
   H  44    0.0654086172
   H  45    0.0654086172
   H  46    0.0659931506
   H  47    0.0659931506
   H  48    0.0659931506
   H  49    0.1453996612


BOND ANGLES
   5    2   35   C3   O3   HO    120.001
  20    3   21  Car   O3   C3    120.001
  12    4   16   C3   N3   C3    119.999
  12    4   17   C3   N3   C3    120.001
  16    4   17   C3   N3   C3    120.001
   2    5    6   O3   C3   C3     60.001
   2    5    7   O3   C3   C3     90.000
   2    5    8   O3   C3   C3    150.001
   6    5    7   C3   C3   C3    150.001
   6    5    8   C3   C3   C3     90.000
   7    5    8   C3   C3   C3    119.999
   5    6   12   C3   C3   C3    119.999
   5    6   13   C3   C3  Car    120.001
   5    6   22   C3   C3   HC     59.999
  12    6   13   C3   C3  Car    120.001
  12    6   22   C3   C3   HC     59.999
  13    6   22  Car   C3   HC    179.974
   5    7   10   C3   C3   C3    120.001
   5    7   25   C3   C3   HC     80.004
   5    7   26   C3   C3   HC    160.002
  10    7   25   C3   C3   HC    159.996
  10    7   26   C3   C3   HC     79.997
  25    7   26   HC   C3   HC     79.999
   5    8    9   C3   C3   C3    120.001
   5    8   23   C3   C3   HC    160.002
   5    8   24   C3   C3   HC     80.004
   9    8   23   C3   C3   HC     79.997
   9    8   24   C3   C3   HC    159.996
  23    8   24   HC   C3   HC     79.999
   8    9   11   C3   C3   C3    120.001
   8    9   29   C3   C3   HC    159.999
   8    9   30   C3   C3   HC     80.006
  11    9   29   C3   C3   HC     80.001
  11    9   30   C3   C3   HC    159.993
  29    9   30   HC   C3   HC     79.993
   7   10   11   C3   C3   C3    120.001
   7   10   27   C3   C3   HC     80.006
   7   10   28   C3   C3   HC    159.999
  11   10   27   C3   C3   HC    159.993
  11   10   28   C3   C3   HC     80.001
  27   10   28   HC   C3   HC     79.993
   9   11   10   C3   C3   C3    119.999
   9   11   31   C3   C3   HC    159.996
   9   11   32   C3   C3   HC     80.006
  10   11   31   C3   C3   HC     80.006
  10   11   32   C3   C3   HC    159.996
  31   11   32   HC   C3   HC     79.990
   4   12    6   N3   C3   C3    119.999
   4   12   33   N3   C3   HC     80.000
   4   12   34   N3   C3   HC    160.002
   6   12   33   C3   C3   HC    160.002
   6   12   34   C3   C3   HC     80.000
  33   12   34   HC   C3   HC     80.002
   6   13   14   C3  Car  Car    120.001
   6   13   15   C3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  13   14   18  Car  Car  Car    120.001
  13   14   36  Car  Car   HC    119.998
  18   14   36  Car  Car   HC    120.002
  13   15   19  Car  Car  Car    120.001
  13   15   37  Car  Car   HC    120.002
  19   15   37  Car  Car   HC    119.997
   4   16   38   N3   C3   HC     90.001
   4   16   39   N3   C3   HC    179.974
   4   16   40   N3   C3   HC     89.999
  38   16   39   HC   C3   HC     89.995
  38   16   40   HC   C3   HC    179.974
  39   16   40   HC   C3   HC     90.005
   4   17   41   N3   C3   HC     90.000
   4   17   42   N3   C3   HC    179.974
   4   17   43   N3   C3   HC     90.000
  41   17   42   HC   C3   HC     90.000
  41   17   43   HC   C3   HC    179.974
  42   17   43   HC   C3   HC     90.000
  14   18   20  Car  Car  Car    120.001
  14   18   44  Car  Car   HC    120.002
  20   18   44  Car  Car   HC    119.998
  15   19   20  Car  Car  Car    120.001
  15   19   45  Car  Car   HC    119.997
  20   19   45  Car  Car   HC    120.002
   3   20   18   O3  Car  Car    120.001
   3   20   19   O3  Car  Car    120.001
  18   20   19  Car  Car  Car    119.999
   3   21   46   O3   C3   HC     89.999
   3   21   47   O3   C3   HC    179.974
   3   21   48   O3   C3   HC     90.001
  46   21   47   HC   C3   HC     90.000
  46   21   48   HC   C3   HC    179.974
  47   21   48   HC   C3   HC     90.000


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


CHIRAL ATOMS
  45   19   20   18    179.974