📄 hexadecane.mol
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0 26 32 2.56100 46.73 # CTL2-CTL2 0 26 30 2.17900 94.33 # CTL2-HAL2 0 26 31 2.17900 94.33 # CTL2-HAL2 0 32 30 2.17900 94.33 # CTL2-HAL2 0 32 31 2.17900 94.33 # CTL2-HAL2 0 30 31 1.80200 22.61 # HAL2-HAL2 0 29 35 2.56100 46.73 # CTL2-CTL2 0 29 33 2.17900 94.33 # CTL2-HAL2 0 29 34 2.17900 94.33 # CTL2-HAL2 0 35 33 2.17900 94.33 # CTL2-HAL2 0 35 34 2.17900 94.33 # CTL2-HAL2 0 33 34 1.80200 22.61 # HAL2-HAL2 0 32 38 2.56100 46.73 # CTL2-CTL2 0 32 36 2.17900 94.33 # CTL2-HAL2 0 32 37 2.17900 94.33 # CTL2-HAL2 0 38 36 2.17900 94.33 # CTL2-HAL2 0 38 37 2.17900 94.33 # CTL2-HAL2 0 36 37 1.80200 22.61 # HAL2-HAL2 0 35 41 2.56100 46.73 # CTL2-CTL2 0 35 39 2.17900 94.33 # CTL2-HAL2 0 35 40 2.17900 94.33 # CTL2-HAL2 0 41 39 2.17900 94.33 # CTL2-HAL2 0 41 40 2.17900 94.33 # CTL2-HAL2 0 39 40 1.80200 22.61 # HAL2-HAL2 0 38 44 2.56100 46.73 # CTL2-CTL2 0 38 42 2.17900 94.33 # CTL2-HAL2 0 38 43 2.17900 94.33 # CTL2-HAL2 0 44 42 2.17900 94.33 # CTL2-HAL2 0 44 43 2.17900 94.33 # CTL2-HAL2 0 42 43 1.80200 22.61 # HAL2-HAL2 0 41 47 2.56100 33.50 # CTL2-CTL3 0 41 45 2.17900 94.33 # CTL2-HAL2 0 41 46 2.17900 94.33 # CTL2-HAL2 0 47 45 2.17900 94.33 # CTL3-HAL2 0 47 46 2.17900 94.33 # CTL3-HAL2 0 45 46 1.80200 22.61 # HAL2-HAL2 0 44 48 2.17900 94.33 # CTL2-HAL3 0 44 49 2.17900 94.33 # CTL2-HAL3 0 44 50 2.17900 94.33 # CTL2-HAL3 0 48 49 1.80200 22.61 # HAL3-HAL3 0 48 50 1.80200 22.61 # HAL3-HAL3 0 49 50 1.80200 22.61 # HAL3-HAL3# Number of angles 96 5 1 2 110.1000 144.87 # CTL2-CTL3-HAL3 5 1 3 110.1000 144.87 # CTL2-CTL3-HAL3 5 1 4 110.1000 144.87 # CTL2-CTL3-HAL3 2 1 3 108.4000 148.64 # HAL3-CTL3-HAL3 2 1 4 108.4000 148.64 # HAL3-CTL3-HAL3 3 1 4 108.4000 148.64 # HAL3-CTL3-HAL3 1 5 8 115.0000 242.85 # CTL3-CTL2-CTL2 1 5 6 110.1000 144.87 # CTL3-CTL2-HAL2 1 5 7 110.1000 144.87 # CTL3-CTL2-HAL2 8 5 6 110.1000 110.96 # CTL2-CTL2-HAL2 8 5 7 110.1000 110.96 # CTL2-CTL2-HAL2 6 5 7 109.0000 148.64 # HAL2-CTL2-HAL2 5 8 11 113.6000 244.31 # CTL2-CTL2-CTL2 5 8 9 110.1000 110.96 # CTL2-CTL2-HAL2 5 8 10 110.1000 110.96 # CTL2-CTL2-HAL2 11 8 9 110.1000 110.96 # CTL2-CTL2-HAL2 11 8 10 110.1000 110.96 # CTL2-CTL2-HAL2 9 8 10 109.0000 148.64 # HAL2-CTL2-HAL2 8 11 14 113.6000 244.31 # CTL2-CTL2-CTL2 8 11 12 110.1000 110.96 # CTL2-CTL2-HAL2 8 11 13 110.1000 110.96 # CTL2-CTL2-HAL2 14 11 12 110.1000 110.96 # CTL2-CTL2-HAL2 14 11 13 110.1000 110.96 # CTL2-CTL2-HAL2 12 11 13 109.0000 148.64 # HAL2-CTL2-HAL2 11 14 17 113.6000 244.31 # CTL2-CTL2-CTL2 11 14 15 110.1000 110.96 # CTL2-CTL2-HAL2 11 14 16 110.1000 110.96 # CTL2-CTL2-HAL2 17 14 15 110.1000 110.96 # CTL2-CTL2-HAL2 17 14 16 110.1000 110.96 # CTL2-CTL2-HAL2 15 14 16 109.0000 148.64 # HAL2-CTL2-HAL2 14 17 20 113.6000 244.31 # CTL2-CTL2-CTL2 14 17 18 110.1000 110.96 # CTL2-CTL2-HAL2 14 17 19 110.1000 110.96 # CTL2-CTL2-HAL2 20 17 18 110.1000 110.96 # CTL2-CTL2-HAL2 20 17 19 110.1000 110.96 # CTL2-CTL2-HAL2 18 17 19 109.0000 148.64 # HAL2-CTL2-HAL2 17 20 23 113.6000 244.31 # CTL2-CTL2-CTL2 17 20 21 110.1000 110.96 # CTL2-CTL2-HAL2 17 20 22 110.1000 110.96 # CTL2-CTL2-HAL2 23 20 21 110.1000 110.96 # CTL2-CTL2-HAL2 23 20 22 110.1000 110.96 # CTL2-CTL2-HAL2 21 20 22 109.0000 148.64 # HAL2-CTL2-HAL2 20 23 26 113.6000 244.31 # CTL2-CTL2-CTL2 20 23 24 110.1000 110.96 # CTL2-CTL2-HAL2 20 23 25 110.1000 110.96 # CTL2-CTL2-HAL2 26 23 24 110.1000 110.96 # CTL2-CTL2-HAL2 26 23 25 110.1000 110.96 # CTL2-CTL2-HAL2 24 23 25 109.0000 148.64 # HAL2-CTL2-HAL2 23 26 29 113.6000 244.31 # CTL2-CTL2-CTL2 23 26 27 110.1000 110.96 # CTL2-CTL2-HAL2 23 26 28 110.1000 110.96 # CTL2-CTL2-HAL2 29 26 27 110.1000 110.96 # CTL2-CTL2-HAL2 29 26 28 110.1000 110.96 # CTL2-CTL2-HAL2 27 26 28 109.0000 148.64 # HAL2-CTL2-HAL2 26 29 32 113.6000 244.31 # CTL2-CTL2-CTL2 26 29 30 110.1000 110.96 # CTL2-CTL2-HAL2 26 29 31 110.1000 110.96 # CTL2-CTL2-HAL2 32 29 30 110.1000 110.96 # CTL2-CTL2-HAL2 32 29 31 110.1000 110.96 # CTL2-CTL2-HAL2 30 29 31 109.0000 148.64 # HAL2-CTL2-HAL2 29 32 35 113.6000 244.31 # CTL2-CTL2-CTL2 29 32 33 110.1000 110.96 # CTL2-CTL2-HAL2 29 32 34 110.1000 110.96 # CTL2-CTL2-HAL2 35 32 33 110.1000 110.96 # CTL2-CTL2-HAL2 35 32 34 110.1000 110.96 # CTL2-CTL2-HAL2 33 32 34 109.0000 148.64 # HAL2-CTL2-HAL2 32 35 38 113.6000 244.31 # CTL2-CTL2-CTL2 32 35 36 110.1000 110.96 # CTL2-CTL2-HAL2 32 35 37 110.1000 110.96 # CTL2-CTL2-HAL2 38 35 36 110.1000 110.96 # CTL2-CTL2-HAL2 38 35 37 110.1000 110.96 # CTL2-CTL2-HAL2 36 35 37 109.0000 148.64 # HAL2-CTL2-HAL2 35 38 41 113.6000 244.31 # CTL2-CTL2-CTL2 35 38 39 110.1000 110.96 # CTL2-CTL2-HAL2 35 38 40 110.1000 110.96 # CTL2-CTL2-HAL2 41 38 39 110.1000 110.96 # CTL2-CTL2-HAL2 41 38 40 110.1000 110.96 # CTL2-CTL2-HAL2 39 38 40 109.0000 148.64 # HAL2-CTL2-HAL2 38 41 44 113.6000 244.31 # CTL2-CTL2-CTL2 38 41 42 110.1000 110.96 # CTL2-CTL2-HAL2 38 41 43 110.1000 110.96 # CTL2-CTL2-HAL2 44 41 42 110.1000 110.96 # CTL2-CTL2-HAL2 44 41 43 110.1000 110.96 # CTL2-CTL2-HAL2 42 41 43 109.0000 148.64 # HAL2-CTL2-HAL2 41 44 47 115.0000 242.85 # CTL2-CTL2-CTL3 41 44 45 110.1000 110.96 # CTL2-CTL2-HAL2 41 44 46 110.1000 110.96 # CTL2-CTL2-HAL2 47 44 45 110.1000 144.87 # CTL3-CTL2-HAL2 47 44 46 110.1000 144.87 # CTL3-CTL2-HAL2 45 44 46 109.0000 148.64 # HAL2-CTL2-HAL2 44 47 48 110.1000 144.87 # CTL2-CTL3-HAL3 44 47 49 110.1000 144.87 # CTL2-CTL3-HAL3 44 47 50 110.1000 144.87 # CTL2-CTL3-HAL3 48 47 49 108.4000 148.64 # HAL3-CTL3-HAL3 48 47 50 108.4000 148.64 # HAL3-CTL3-HAL3 49 47 50 108.4000 148.64 # HAL3-CTL3-HAL3# Number of torsions 161 8 5 1 2 0.000 0.670 3 #CTL2-CTL2-CTL3-HAL3 8 5 1 3 0.000 0.670 3 #CTL2-CTL2-CTL3-HAL3 8 5 1 4 0.000 0.670 3 #CTL2-CTL2-CTL3-HAL3 6 5 1 2 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 6 5 1 3 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 6 5 1 4 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 2 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 3 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 7 5 1 4 0.000 0.670 3 #HAL2-CTL2-CTL3-HAL3 1 5 8 11 180.000 0.419 2 #CTL3-CTL2-CTL2-CTL2 1 5 8 11 0.000 0.628 4 #CTL3-CTL2-CTL2-CTL2 1 5 8 11 180.000 0.419 6 #CTL3-CTL2-CTL2-CTL2 1 5 8 9 0.000 0.796 3 #CTL3-CTL2-CTL2-HAL2 1 5 8 10 0.000 0.796 3 #CTL3-CTL2-CTL2-HAL2 6 5 8 11 0.000 0.796 3 #HAL2-CTL2-CTL2-CTL2 6 5 8 9 0.000 0.796 3 #HAL2-CTL2-CTL2-HAL2 6 5 8 10 0.000 0.796 3 #HAL2-CTL2-CTL2-HAL2 7 5 8 11 0.000 0.796 3 #HAL2-CTL2-CTL2-CTL2 7 5 8 9 0.000 0.796 3 #HAL2-CTL2-CTL2-HAL2 7 5 8 10 0.000 0.796 3 #HAL2-CTL2-CTL2-HAL2⌨️ 快捷键说明
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