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Propargite
Propargite ID: API-45526
CAS:2312-35-8
Supplier:APIchem

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SMILES:S(=O)(OC1C(Oc2ccc(C(C)(C)C)cc2)CCCC1)OCC#C	ChemMol.com
FORMULA: C19H26O4S
MASS: 350.4723
EXACT MASS: 350.1551803
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.0001     2.0000     0.0000 
   O   4    1.0000     3.6055     1.7321     0.0000 
   O   5    1.0000     3.6056     1.7321     1.7320     0.0000 
   C   6    2.6458     1.0000     1.7320     3.0000     3.4641     0.0000 
   C   7    1.7321     1.7320     1.0000     2.0000     2.6458     1.0000 
   C   8    3.4641     1.7320     2.6457     3.6056     4.3589     1.0000 
   C   9    2.0000     2.6458     1.7321     1.7320     3.0000     1.7321 
   C  10    3.6056     2.6457     3.0000     3.4641     4.5826     1.7320 
   C  11    3.0000     3.0000     2.6458     2.6457     4.0000     2.0000 
   C  12    3.6056     4.0000     3.4641     4.5826     3.0000     4.5826 
   C  13    2.6458     1.0000     1.7320     3.4641     3.0000     1.7320 
   C  14    3.0000     3.0000     2.6457     4.0000     2.6458     3.6055 
   C  15    3.4641     1.7320     2.6457     4.3589     3.6055     2.6457 
   C  16    1.7321     1.7320     1.0000     2.6458     2.0000     2.0000 
   C  17    3.6055     2.6457     2.9999     4.5826     3.4641     3.4641 
   C  18    2.0000     2.6457     1.7320     3.0000     1.7321     3.0000 
   C  19    4.3589     5.0000     4.3589     5.2915     3.6056     5.5678 
   C  20    4.3814     4.1231     4.0576     5.3785     3.8982     4.8715 
   C  21    2.9671     4.1231     3.0880     3.8822     2.1918     4.5020 
   C  22    1.7320     4.5826     2.6458     1.0000     2.0000     4.0000 
   C  23    2.6457     5.2915     3.4641     1.7320     2.9999     4.5826 
   C  24    3.6055     6.0828     4.3590     2.6458     4.0000     5.2915 
   H  25    2.2146     0.8743     1.2346     2.7431     2.9436     0.6200 
   H  26    1.2347     2.2901     0.8743     1.3800     2.2146     1.6200 
   H  27    4.0761     2.1829     3.2657     4.1712     4.9779     1.5967 
   H  28    3.7220     1.4155     2.8113     4.0024     4.5429     1.0812 
   H  29    1.4332     2.8113     1.4156     1.1266     2.4267     2.0295 
   H  30    2.1943     3.2656     2.1829     1.6279     3.1671     2.3451 
   H  31    4.0024     3.2657     3.4978     3.7221     4.9969     2.3452 
   H  32    4.1713     2.8114     3.4978     4.0762     5.1332     2.0296 
   H  33    2.9560     3.4977     2.8113     2.4059     3.9399     2.5068 
   H  34    3.5889     3.4977     3.2657     3.1512     4.5875     2.5068 
   H  35    4.0131     1.8397     3.1408     4.8708     4.2101     2.8292 
   H  36    1.2347     1.8396     0.3800     2.0699     1.7733     1.7732 
   H  37    4.2101     3.1408     3.6200     5.1928     4.0131     4.0130 
   H  38    1.7733     3.1407     1.8397     2.7431     1.2347     3.3533 
   H  39    3.5055     4.7270     3.6933     4.3791     2.6549     5.1218 
   H  40    2.6845     4.3156     3.0021     3.5215     1.7907     4.5627 
   H  41    2.4675     3.5248     2.4900     3.4258     1.8244     3.8823 
   H  42    4.0596     3.5248     3.6233     5.0589     3.7041     4.3054 
   H  43    4.9033     4.3156     4.4984     5.9032     4.4769     5.1410 
   H  44    4.7624     4.7270     4.5352     5.7474     4.1762     5.4494 
   H  45    4.7546     5.0383     4.6402     5.7166     4.0751     5.6972 
   H  46    4.8708     5.6200     4.9340     5.7745     4.0601     6.1810 
   H  47    4.0203     5.0383     4.1517     4.9080     3.1879     5.5055 
   H  48    1.4155     4.3997     2.4060     1.0812     1.4332     3.9399 
   H  49    2.1828     5.1244     3.1512     1.5967     2.1943     4.5875 
   H  50    4.2100     6.6018     4.9340     3.2380     4.6200     5.7745 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0001     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7321     1.0000     1.0001     0.0000 
   C  12    4.3589     5.5678     5.1962     6.2450     6.0828     0.0000 
   C  13    2.0000     2.6457     3.0000     3.4641     3.6056     3.0000 
   C  14    3.4641     4.5826     4.3589     5.2915     5.1962     1.0000 
   C  15    2.9999     3.4641     4.0000     4.3589     4.5826     2.6457 
   C  16    1.7320     3.0000     2.6458     3.6055     3.4641     2.6457 
   C  17    3.6055     4.3589     4.5826     5.1961     5.2915     1.7320 
   C  18    2.6457     4.0000     3.4641     4.5826     4.3589     1.7320 
   C  19    5.2915     6.5574     6.0828     7.2111     7.0000     1.0000 
   C  20    4.8439     5.8079     5.7616     6.5927     6.5724     1.0000 
   C  21    4.0664     5.5016     4.7753     6.0445     5.7275     1.0000 
   C  22    3.0000     4.5826     2.6457     4.3589     3.4641     5.0000 
   C  23    3.6055     5.0000     2.9999     4.5826     3.6055     6.0000 
   C  24    4.3590     5.5678     3.6055     5.0001     4.0000     7.0000 
   H  25    0.8743     1.6200     1.8397     2.2901     2.3716     3.9755 
   H  26    0.6201     2.2901     0.8743     2.3716     1.8397     4.3318 
   H  27    2.3451     0.6200     2.5068     1.0812     2.0295     6.1177 
   H  28    2.0295     0.6200     2.5069     1.5968     2.3452     5.3983 
   H  29    1.0813     2.5068     0.6200     2.3451     1.5967     4.8211 
   H  30    1.5968     2.5068     0.6199     2.0295     1.0812     5.6148 
   H  31    2.5069     1.5968     2.0296     0.6201     1.0813     6.8165 
   H  32    2.5069     1.0813     2.3452     0.6200     1.5968     6.6109 
   H  33    2.0295     2.3451     1.0812     1.5968     0.6199     6.2747 
   H  34    2.3451     2.0295     1.5967     1.0813     0.6200     6.7003 
   H  35    3.3533     3.5192     4.3434     4.4726     4.8213     3.1408 
   H  36    1.2347     2.7431     2.0699     3.2069     2.9436     3.1407 
   H  37    4.2100     4.8708     5.1928     5.7415     5.8809     1.8397 
   H  38    2.8292     4.3433     3.5192     4.8212     4.4727     1.8396 
   H  39    4.6776     6.1215     5.3636     6.6603     6.3252     1.1766 
   H  40    4.0016     5.5514     4.6051     6.0010     5.5863     1.6200 
   H  41    3.4584     4.8818     4.1962     5.4296     5.1350     1.1766 
   H  42    4.3461     5.2246     5.2916     6.0339     6.0631     1.1766 
   H  43    5.2188     6.0357     6.1678     6.8728     6.9313     1.6200 
   H  44    5.3673     6.3982     6.2579     7.1616     7.0993     1.1766 
   H  45    5.5256     6.6677     6.3723     7.3846     7.2530     1.1766 
   H  46    5.8808     7.1725     6.6486     7.8144     7.5792     1.6200 
   H  47    5.1222     6.5047     5.8449     7.0878     6.7943     1.1766 
   H  48    2.9561     4.6339     2.8113     4.5429     3.7220     4.4225 
   H  49    3.5888     5.1956     3.2656     4.9779     4.0760     5.1440 
   H  50    4.8708     5.9770     4.0601     5.3371     4.3433     7.6200 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.0000     1.7320     1.7320     0.0000 
   C  17    1.7320     1.0000     1.0000     2.0000     0.0000 
   C  18    1.7320     1.0000     2.0000     1.0000     1.7320     0.0000 
   C  19    4.0000     2.0000     3.6055     3.6055     2.6457     2.6457 
   C  20    3.1623     1.4142     2.5036     3.1196     1.5060     2.3942 
   C  21    3.1623     1.4142     3.1196     2.5036     2.3942     1.5060 
   C  22    4.3589     4.5826     5.1961     3.4641     5.2915     3.6055 
   C  23    5.1961     5.5677     6.0827     4.3589     6.2449     4.5826 
   C  24    6.0828     6.5575     7.0000     5.2915     7.2111     5.5678 
   H  25    1.2346     3.0074     2.2145     1.3800     2.9435     2.3800 
   H  26    2.3716     3.5192     3.3533     1.8397     3.8242     2.6009 
   H  27    3.1512     5.1245     3.8917     3.5889     4.8281     4.5875 
   H  28    2.4059     4.3997     3.1021     2.9561     4.0506     3.9399 
   H  29    2.9561     4.0507     3.9399     2.4059     4.3997     3.1022 
   H  30    3.5888     4.8281     4.5875     3.1512     5.1245     3.8917 
   H  31    4.0762     5.8750     4.9780     4.1713     5.8078     5.1332 
   H  32    3.7221     5.6351     4.5430     4.0024     5.4395     4.9969 
   H  33    4.0023     5.4394     4.9968     3.7220     5.6349     4.5429 
   H  34    4.1712     5.8077     5.1331     4.0761     5.8749     4.9779 
   H  35    1.4158     2.2901     0.6201     2.2901     1.4158     2.6200 
   H  36    1.4157     2.2900     2.2900     0.6200     2.6199     1.4158 
   H  37    2.2901     1.4158     1.4158     2.6200     0.6201     2.2901 
   H  38    2.2900     1.4157     2.6199     1.4158     2.2900     0.6200 
   H  39    3.7556     1.9038     3.6354     3.1229     2.8242     2.1242 
   H  40    3.4095     1.9038     3.5256     2.6112     2.9035     1.6788 
   H  41    2.5815     1.0698     2.6488     1.8848     2.0631     0.8901 
   H  42    2.5815     1.0698     1.8848     2.6488     0.8901     2.0631 
   H  43    3.4095     1.9038     2.6112     3.5256     1.6788     2.9035 
   H  44    3.7556     1.9038     3.1229     3.6354     2.1242     2.8242 
   H  45    4.0478     2.0939     3.5086     3.8024     2.5121     2.9083 
   H  46    4.6200     2.6200     4.2100     4.2100     3.2380     3.2380 
   H  47    4.0478     2.0939     3.8024     3.5086     2.9083     2.5121 
   H  48    4.0507     4.0630     4.8210     3.1022     4.8263     3.1102 
   H  49    4.8281     4.8384     5.6147     3.8917     5.6192     3.8981 
   H  50    6.6486     7.1725     7.5792     5.8809     7.8143     6.1810 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4142     0.0000 
   C  21    1.4142     2.0000     0.0000 
   C  22    5.5677     5.8873     4.1641     0.0000 
   C  23    6.5574     6.8842     5.1582     1.0000     0.0000 
   C  24    7.5499     7.8819     6.1543     2.0000     1.0001     0.0000 
   H  25    4.9562     4.3054     3.8823     3.7289     4.4186     5.2101 
   H  26    5.2100     4.9298     3.9021     2.3800     3.0073     3.7980 
   H  27    7.1127     6.3035     6.0924     5.1331     5.4894     5.9932 
   H  28    6.3974     5.5365     5.4435     4.9969     5.4894     6.1074 
   H  29    5.6637     5.4647     4.3154     2.0783     2.5563     3.2788 
   H  30    6.4608     6.2404     5.1097     2.3875     2.5563     3.0611 
   H  31    7.7727     7.1921     6.5730     4.5430     4.6339     4.9303 
   H  32    7.5930     6.8826     6.4836     4.9780     5.1957     5.5867 
   H  33    7.1524     6.8403     5.8271     3.1021     3.1102     3.4240 
   H  34    7.6197     7.1774     6.3462     3.8917     3.8981     4.1528 
   H  35    4.0601     2.8388     3.6974     5.7415     6.6018     7.4970 
   H  36    4.0601     3.6973     2.8387     2.9436     3.7980     4.7101 
   H  37    2.6009     1.2564     2.6815     5.8809     6.8428     7.8144 
   H  38    2.6008     2.6814     1.2564     3.2070     4.2029     5.2005 
   H  39    1.0698     2.0939     0.6200     4.5633     5.5418     6.5269 
   H  40    1.9038     2.6200     0.6200     3.6871     4.6678     5.6554 
   H  41    1.9038     2.0939     0.6200     3.8241     4.8241     5.8241 
   H  42    1.9038     0.6200     2.0939     5.6519     6.6375     7.6269 
   H  43    1.9038     0.6200     2.6200     6.4540     7.4471     8.4419 
   H  44    1.0698     0.6200     2.0939     6.1761     7.1761     8.1761 
   H  45    0.6200     1.0698     1.9038     6.0625     7.0588     8.0562 
   H  46    0.6200     1.9038     1.9038     5.9770     6.9530     7.9350 
   H  47    0.6200     1.9038     1.0698     5.1005     6.0779     7.0617 
   H  48    4.9607     5.3312     3.5630     0.6199     1.5967     2.5913 
   H  49    5.6135     6.0760     4.2431     0.6199     1.0812     1.9884 
   H  50    8.1660     8.5007     6.7724     2.6200     1.6200     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.4158     0.0000 
   H  27    2.2128     2.8867     0.0000 
   H  28    1.6309     2.6367     0.7971     0.0000 
   H  29    1.9445     0.5869     3.0556     2.9499     0.0000 
   H  30    2.4530     1.3134     2.9498     3.0556     0.7971     0.0000 
   H  31    2.8867     2.7884     1.5278     2.1653     2.6463     2.1561 
   H  32    2.6368     2.9379     0.7847     1.5279     2.9532     2.6463 
   H  33    2.7883     1.9444     2.6462     2.9532     1.5278     0.7846 
   H  34    2.9379     2.4530     2.1561     2.6463     2.1652     1.5278 
   H  35    2.5086     3.7760     3.8654     3.0690     4.3562     4.9496 
   H  36    1.1971     1.2347     3.3572     2.8258     1.7907     2.5480 
   H  37    3.5192     4.4422     5.3074     4.5177     5.0189     5.7400 
   H  38    2.7431     2.6458     4.9496     4.3562     3.0690     3.8654 
   H  39    4.5020     4.4929     6.7115     6.0582     4.8851     5.6751 
   H  40    3.9526     3.7466     6.1588     5.5623     4.0942     4.8739 
   H  41    3.2628     3.3219     5.4735     4.8300     3.7616     4.5585 
   H  42    3.7563     4.4846     5.7075     4.9347     5.0388     5.7978 
   H  43    4.6081     5.3610     6.4938     5.7091     5.9137     6.6743 
   H  44    4.8715     5.4095     6.9037     6.1420     5.9249     6.7113 
   H  45    5.1012     5.5084     7.1963     6.4520     5.9955     6.7900 
   H  46    5.5678     5.7745     7.7303     7.0169     6.2096     7.0057 
   H  47    4.8862     4.9714     7.0827     6.4027     5.3831     6.1763 
   H  48    3.5831     2.3529     5.2159     4.9852     2.1997     2.6819 
   H  49    4.2849     2.9701     5.7503     5.5989     2.6947     2.9967 
   H  50    5.7335     4.3318     6.3647     6.5381     3.7905     3.4831 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    1.5278     2.1652     0.0000 
   H  34    0.7847     1.5278     0.7971     0.0000 
   H  35    5.0910     4.5739     5.2854     5.3348     0.0000 
   H  36    3.7365     3.6657     3.1510     3.5623     2.8059     0.0000 
   H  37    6.3575     5.9514     6.2391     6.4566     1.6200     3.2400 
   H  38    5.3349     5.2855     4.5738     5.0909     3.2400     1.6200 
   H  39    7.1845     7.1028     6.4051     6.9427     4.1880     3.4536 
   H  40    6.4951     6.4813     5.6214     6.1979     4.1273     2.8184 
   H  41    5.9632     5.8645     5.2586     5.7547     3.2512     2.2268 
   H  42    6.6394     6.3029     6.3630     6.6601     2.2268     3.2512 
   H  43    7.4828     7.1168     7.2383     7.5249     2.8184     4.1272 
   H  44    7.7550     7.4689     7.3389     7.7098     3.4536     4.1879 
   H  45    7.9650     7.7260     7.4512     7.8695     3.8896     4.3137 
   H  46    8.3707     8.2041     7.7115     8.1992     4.6469     4.6468 
   H  47    7.6261     7.5090     6.8965     7.4135     4.3138     3.8896 
   H  48    4.8005     5.1528     3.4439     4.2096     5.3920     2.6477 
   H  49    5.1528     5.5972     3.6944     4.4882     6.1816     3.4171 
   H  50    5.2029     5.9016     3.7415     4.4183     8.0643     5.2915 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39    3.0084     1.8543     0.0000 
   H  40    3.2488     1.2096     0.8768     0.0000 
   H  41    2.4697     0.6980     1.2400     0.8768     0.0000 
   H  42    0.6981     2.4696     2.3532     2.6924     2.0000     0.0000 
   H  43    1.2096     3.2487     2.6924     3.2400     2.6924     0.8768 
   H  44    1.8543     3.0083     2.0000     2.6924     2.3532     1.2400 
   H  45    2.3258     2.9813     1.6640     2.4531     2.2910     1.6640 
   H  46    3.1408     3.1407     1.4142     2.2910     2.4531     2.4531 
   H  47    2.9814     2.3257     0.5374     1.4142     1.6640     2.2910 
   H  48    5.3996     2.6630     3.9485     3.0732     3.2509     5.1279 
   H  49    6.1882     3.4289     4.5715     3.7100     3.9846     5.8984 
   H  50    8.4201     5.8194     7.1397     6.2696     6.4441     8.2415 

              H  43      H  44      H  45      H  46      H  47      H  48
              ------------------------------------------------------------------
   H  43    0.0000 
   H  44    0.8768     0.0000 
   H  45    1.4142     0.5374     0.0000 
   H  46    2.2910     1.4142     0.8768     0.0000 
   H  47    2.4531     1.6640     1.2400     0.8768     0.0000 
   H  48    5.9094     5.5962     5.4652     5.3614     4.4853     0.0000 
   H  49    6.6638     6.3098     6.1448     5.9705     5.1021     0.7970 
   H  50    9.0592     8.7961     8.6748     8.5459     7.6737     3.2096 

              H  49      H  50
              ----------------------
   H  49    0.0000 
   H  50    2.5855     0.0000 



ATOMIC CHARGES
   S   1    0.3067973793
   O   2   -0.4862103616
   O   3   -0.2608637764
   O   4   -0.2550801630
   O   5   -0.1961978825
   C   6    0.1274976754
   C   7    0.1143431902
   C   8   -0.0132417017
   C   9   -0.0217432278
   C  10   -0.0495446772
   C  11   -0.0504356927
   C  12   -0.0126684790
   C  13    0.1210484770
   C  14   -0.0417521342
   C  15   -0.0196500123
   C  16   -0.0196500123
   C  17   -0.0546125121
   C  18   -0.0546125121
   C  19   -0.0560435666
   C  20   -0.0560435666
   C  21   -0.0560435666
   C  22    0.1270262746
   C  23   -0.0758835763
   C  24   -0.1168214192
   H  25    0.0759423018
   H  26    0.0647166070
   H  27    0.0301607746
   H  28    0.0301607746
   H  29    0.0291731251
   H  30    0.0291731251
   H  31    0.0266445718
   H  32    0.0266445718
   H  33    0.0266114067
   H  34    0.0266114067
   H  35    0.0654090975
   H  36    0.0654090975
   H  37    0.0621589587
   H  38    0.0621589587
   H  39    0.0238039167
   H  40    0.0238039167
   H  41    0.0238039167
   H  42    0.0238039167
   H  43    0.0238039167
   H  44    0.0238039167
   H  45    0.0238039167
   H  46    0.0238039167
   H  47    0.0238039167
   H  48    0.0711531828
   H  49    0.0711531828
   H  50    0.1228694502


BOND ANGLES
   3    1    4   O3  Sox   O3    120.001
   3    1    5   O3  Sox   O2    119.998
   4    1    5   O3  Sox   O2    120.001
   6    2   13   C3   O3  Car    120.001
   1    3    7  Sox   O3   C3    119.998
   1    4   22  Sox   O3   C3    119.999
   2    6    7   O3   C3   C3    119.999
   2    6    8   O3   C3   C3    120.001
   2    6   25   O3   C3   HC     59.999
   7    6    8   C3   C3   C3    120.001
   7    6   25   C3   C3   HC     59.999
   8    6   25   C3   C3   HC    179.974
   3    7    6   O3   C3   C3    120.001
   3    7    9   O3   C3   C3    119.998
   3    7   26   O3   C3   HC     60.003
   6    7    9   C3   C3   C3    120.001
   6    7   26   C3   C3   HC    179.974
   9    7   26   C3   C3   HC     59.995
   6    8   10   C3   C3   C3    120.001
   6    8   27   C3   C3   HC    160.004
   6    8   28   C3   C3   HC     79.997
  10    8   27   C3   C3   HC     79.995
  10    8   28   C3   C3   HC    160.002
  27    8   28   HC   C3   HC     80.007
   7    9   11   C3   C3   C3    119.998
   7    9   29   C3   C3   HC     79.998
   7    9   30   C3   C3   HC    160.007
  11    9   29   C3   C3   HC    160.004
  11    9   30   C3   C3   HC     79.995
  29    9   30   HC   C3   HC     80.009
   8   10   11   C3   C3   C3    120.001
   8   10   31   C3   C3   HC    160.003
   8   10   32   C3   C3   HC     80.006
  11   10   31   C3   C3   HC     79.996
  11   10   32   C3   C3   HC    159.993
  31   10   32   HC   C3   HC     79.997
   9   11   10   C3   C3   C3    119.998
   9   11   33   C3   C3   HC     79.995
   9   11   34   C3   C3   HC    160.004
  10   11   33   C3   C3   HC    160.007
  10   11   34   C3   C3   HC     79.998
  33   11   34   HC   C3   HC     80.009
  14   12   19  Car   C3   C3    179.974
  14   12   20  Car   C3   C3     90.000
  14   12   21  Car   C3   C3     90.000
  19   12   20   C3   C3   C3     90.000
  19   12   21   C3   C3   C3     90.000
  20   12   21   C3   C3   C3    179.974
   2   13   15   O3  Car  Car    120.001
   2   13   16   O3  Car  Car    120.001
  15   13   16  Car  Car  Car    119.999
  12   14   17   C3  Car  Car    120.001
  12   14   18   C3  Car  Car    120.001
  17   14   18  Car  Car  Car    119.999
  13   15   17  Car  Car  Car    120.001
  13   15   35  Car  Car   HC    120.002
  17   15   35  Car  Car   HC    119.997
  13   16   18  Car  Car  Car    120.001
  13   16   36  Car  Car   HC    119.998
  18   16   36  Car  Car   HC    120.002
  14   17   15  Car  Car  Car    120.001
  14   17   37  Car  Car   HC    120.002
  15   17   37  Car  Car   HC    119.997
  14   18   16  Car  Car  Car    120.001
  14   18   38  Car  Car   HC    119.998
  16   18   38  Car  Car   HC    120.002
  12   19   45   C3   C3   HC     90.000
  12   19   46   C3   C3   HC    179.974
  12   19   47   C3   C3   HC     90.000
  45   19   46   HC   C3   HC     90.000
  45   19   47   HC   C3   HC    179.974
  46   19   47   HC   C3   HC     90.000
  12   20   42   C3   C3   HC     90.000
  12   20   43   C3   C3   HC    179.974
  12   20   44   C3   C3   HC     90.000
  42   20   43   HC   C3   HC     90.000
  42   20   44   HC   C3   HC    179.974
  43   20   44   HC   C3   HC     90.000
  12   21   39   C3   C3   HC     90.000
  12   21   40   C3   C3   HC    179.974
  12   21   41   C3   C3   HC     90.000
  39   21   40   HC   C3   HC     90.000
  39   21   41   HC   C3   HC    179.974
  40   21   41   HC   C3   HC     90.000
   4   22   23   O3   C3   C1    119.999
   4   22   48   O3   C3   HC     80.000
   4   22   49   O3   C3   HC    160.002
  23   22   48   C1   C3   HC    160.002
  23   22   49   C1   C3   HC     80.000
  48   22   49   HC   C3   HC     80.002
  22   23   24   C3   C1   C1    179.974
  23   24   50   C1   C1   HC    179.974


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


CHIRAL ATOMS
  22   23   24   50    179.974
  22   23   24   50    179.974
  22   23   24   50    179.974