📄 dmpc.mol
字号:
0 67 68 1.11100 1293.78 # CTL2-HAL2 0 67 69 1.11100 1293.78 # CTL2-HAL2 0 67 70 1.53800 931.61 # CTL2-CTL1 0 70 71 1.11100 1293.78 # CTL1-HAL1 0 70 72 1.43000 1423.58 # CTL1-OSL 0 70 73 1.53800 931.61 # CTL1-CTL2 0 73 74 1.11100 1293.78 # CTL2-HAL2 0 73 75 1.11100 1293.78 # CTL2-HAL2 0 73 76 1.43000 1423.58 # CTL2-OSL 0 72 77 1.33400 628.05 # OSL -CL 0 77 78 1.22000 3140.25 # CL -OBL 0 77 79 1.52200 837.40 # CL -CTL2 0 79 80 1.11100 1293.78 # CTL2-HAL2 0 79 81 1.11100 1293.78 # CTL2-HAL2 0 79 82 1.53000 931.61 # CTL2-CTL2 0 82 83 1.11100 1293.78 # CTL2-HAL2 0 82 84 1.11100 1293.78 # CTL2-HAL2 0 82 85 1.53000 931.61 # CTL2-CTL2 0 85 86 1.11100 1293.78 # CTL2-HAL2 0 85 87 1.11100 1293.78 # CTL2-HAL2 0 85 88 1.53000 931.61 # CTL2-CTL2 0 88 89 1.11100 1293.78 # CTL2-HAL2 0 88 90 1.11100 1293.78 # CTL2-HAL2 0 88 91 1.53000 931.61 # CTL2-CTL2 0 91 92 1.11100 1293.78 # CTL2-HAL2 0 91 93 1.11100 1293.78 # CTL2-HAL2 0 91 94 1.53000 931.61 # CTL2-CTL2 0 94 95 1.11100 1293.78 # CTL2-HAL2 0 94 96 1.11100 1293.78 # CTL2-HAL2 0 94 97 1.53000 931.61 # CTL2-CTL2 0 97 98 1.11100 1293.78 # CTL2-HAL2 0 97 99 1.11100 1293.78 # CTL2-HAL2 0 97 100 1.53000 931.61 # CTL2-CTL2 0 100 101 1.11100 1293.78 # CTL2-HAL2 0 100 102 1.11100 1293.78 # CTL2-HAL2 0 100 103 1.53000 931.61 # CTL2-CTL2 0 103 104 1.11100 1293.78 # CTL2-HAL2 0 103 105 1.11100 1293.78 # CTL2-HAL2 0 103 106 1.53000 931.61 # CTL2-CTL2 0 106 107 1.11100 1293.78 # CTL2-HAL2 0 106 108 1.11100 1293.78 # CTL2-HAL2 0 106 109 1.53000 931.61 # CTL2-CTL2 0 109 110 1.11100 1293.78 # CTL2-HAL2 0 109 111 1.11100 1293.78 # CTL2-HAL2 0 109 112 1.53000 931.61 # CTL2-CTL2 0 112 113 1.11100 1293.78 # CTL2-HAL2 0 112 114 1.11100 1293.78 # CTL2-HAL2 0 112 115 1.52800 931.61 # CTL2-CTL3 0 115 116 1.11100 1348.21 # CTL3-HAL3 0 115 117 1.11100 1348.21 # CTL3-HAL3 0 115 118 1.11100 1348.21 # CTL3-HAL3# Urey-Bradley terms (for 1-3 neigbours) 0 2 3 2.44200 83.74 # OBL -CTL2 0 2 76 2.25760 669.92 # OBL -OSL 0 3 76 2.32600 83.74 # CTL2-OSL 0 1 4 2.16300 125.61 # CL -HAL2 0 1 5 2.16300 125.61 # CL -HAL2 0 4 5 1.80200 22.61 # HAL2-HAL2 0 4 6 2.17900 94.33 # HAL2-CTL2 0 5 6 2.17900 94.33 # HAL2-CTL2 0 3 7 2.17900 94.33 # CTL2-HAL2 0 3 8 2.17900 94.33 # CTL2-HAL2 0 3 9 2.56100 46.73 # CTL2-CTL2 0 7 8 1.80200 22.61 # HAL2-HAL2 0 7 9 2.17900 94.33 # HAL2-CTL2 0 8 9 2.17900 94.33 # HAL2-CTL2 0 6 10 2.17900 94.33 # CTL2-HAL2 0 6 11 2.17900 94.33 # CTL2-HAL2 0 6 12 2.56100 46.73 # CTL2-CTL2 0 10 11 1.80200 22.61 # HAL2-HAL2 0 10 12 2.17900 94.33 # HAL2-CTL2 0 11 12 2.17900 94.33 # HAL2-CTL2 0 9 13 2.17900 94.33 # CTL2-HAL2 0 9 14 2.17900 94.33 # CTL2-HAL2 0 9 15 2.56100 46.73 # CTL2-CTL2 0 13 14 1.80200 22.61 # HAL2-HAL2 0 13 15 2.17900 94.33 # HAL2-CTL2 0 14 15 2.17900 94.33 # HAL2-CTL2 0 12 16 2.17900 94.33 # CTL2-HAL2 0 12 17 2.17900 94.33 # CTL2-HAL2 0 12 18 2.56100 46.73 # CTL2-CTL2 0 16 17 1.80200 22.61 # HAL2-HAL2 0 16 18 2.17900 94.33 # HAL2-CTL2 0 17 18 2.17900 94.33 # HAL2-CTL2 0 15 19 2.17900 94.33 # CTL2-HAL2 0 15 20 2.17900 94.33 # CTL2-HAL2 0 15 21 2.56100 46.73 # CTL2-CTL2 0 19 20 1.80200 22.61 # HAL2-HAL2 0 19 21 2.17900 94.33 # HAL2-CTL2 0 20 21 2.17900 94.33 # HAL2-CTL2 0 18 22 2.17900 94.33 # CTL2-HAL2 0 18 23 2.17900 94.33 # CTL2-HAL2 0 18 24 2.56100 46.73 # CTL2-CTL2 0 22 23 1.80200 22.61 # HAL2-HAL2 0 22 24 2.17900 94.33 # HAL2-CTL2 0 23 24 2.17900 94.33 # HAL2-CTL2 0 21 25 2.17900 94.33 # CTL2-HAL2 0 21 26 2.17900 94.33 # CTL2-HAL2 0 21 27 2.56100 46.73 # CTL2-CTL2 0 25 26 1.80200 22.61 # HAL2-HAL2 0 25 27 2.17900 94.33 # HAL2-CTL2 0 26 27 2.17900 94.33 # HAL2-CTL2 0 24 28 2.17900 94.33 # CTL2-HAL2 0 24 29 2.17900 94.33 # CTL2-HAL2 0 24 30 2.56100 46.73 # CTL2-CTL2 0 28 29 1.80200 22.61 # HAL2-HAL2 0 28 30 2.17900 94.33 # HAL2-CTL2 0 29 30 2.17900 94.33 # HAL2-CTL2 0 27 31 2.17900 94.33 # CTL2-HAL2 0 27 32 2.17900 94.33 # CTL2-HAL2 0 27 33 2.56100 46.73 # CTL2-CTL2 0 31 32 1.80200 22.61 # HAL2-HAL2 0 31 33 2.17900 94.33 # HAL2-CTL2 0 32 33 2.17900 94.33 # HAL2-CTL2 0 30 34 2.17900 94.33 # CTL2-HAL2 0 30 35 2.17900 94.33 # CTL2-HAL2 0 30 36 2.56100 46.73 # CTL2-CTL2 0 34 35 1.80200 22.61 # HAL2-HAL2 0 34 36 2.17900 94.33 # HAL2-CTL2 0 35 36 2.17900 94.33 # HAL2-CTL2 0 33 37 2.17900 94.33 # CTL2-HAL2 0 33 38 2.17900 94.33 # CTL2-HAL2 0 33 39 2.56100 33.50 # CTL2-CTL3 0 37 38 1.80200 22.61 # HAL2-HAL2 0 37 39 2.17900 94.33 # HAL2-CTL3 0 38 39 2.17900 94.33 # HAL2-CTL3 0 36 40 2.17900 94.33 # CTL2-HAL3 0 36 41 2.17900 94.33 # CTL2-HAL3 0 36 42 2.17900 94.33 # CTL2-HAL3 0 40 41 1.80200 22.61 # HAL3-HAL3 0 40 42 1.80200 22.61 # HAL3-HAL3 0 41 42 1.80200 22.61 # HAL3-HAL3 0 44 45 2.46600 108.86 # CTL2-CTL5 0 44 46 2.46600 108.86 # CTL2-CTL5 0 44 47 2.46600 108.86 # CTL2-CTL5 0 45 46 2.46600 108.86 # CTL5-CTL5 0 45 47 2.46600 108.86 # CTL5-CTL5 0 46 47 2.46600 108.86 # CTL5-CTL5 0 43 48 2.13000 113.05 # NTL -HL 0 43 49 2.13000 113.05 # NTL -HL 0 48 49 1.76700 117.24 # HL -HL 0 48 59 2.17900 94.33 # HL -CTL2 0 49 59 2.17900 94.33 # HL -CTL2 0 43 50 2.13000 113.05 # NTL -HL 0 43 51 2.13000 113.05 # NTL -HL 0 43 52 2.13000 113.05 # NTL -HL 0 50 51 1.76700 117.24 # HL -HL 0 50 52 1.76700 117.24 # HL -HL 0 51 52 1.76700 117.24 # HL -HL 0 43 53 2.13000 113.05 # NTL -HL 0 43 54 2.13000 113.05 # NTL -HL 0 43 55 2.13000 113.05 # NTL -HL 0 53 54 1.76700 117.24 # HL -HL 0 53 55 1.76700 117.24 # HL -HL 0 54 55 1.76700 117.24 # HL -HL 0 43 56 2.13000 113.05 # NTL -HL 0 43 57 2.13000 113.05 # NTL -HL 0 43 58 2.13000 113.05 # NTL -HL 0 56 57 1.76700 117.24 # HL -HL 0 56 58 1.76700 117.24 # HL -HL 0 57 58 1.76700 117.24 # HL -HL 0 44 60 2.17900 94.33 # CTL2-HAL2 0 44 61 2.17900 94.33 # CTL2-HAL2 0 60 61 1.80200 22.61 # HAL2-HAL2 0 62 67 2.33000 146.54 # PL -CTL2 0 59 62 2.33000 146.54 # CTL2-PL 0 68 69 1.80200 22.61 # HAL2-HAL2 0 68 70 2.17900 94.33 # HAL2-CTL1 0 69 70 2.17900 94.33 # HAL2-CTL1 0 67 71 2.17900 94.33 # CTL2-HAL1 0 67 73 2.56100 46.73 # CTL2-CTL2 0 71 73 2.17900 94.33 # HAL1-CTL2 0 70 77 2.26510 125.61 # CTL1-CL 0 70 74 2.17900 94.33 # CTL1-HAL2 0 70 75 2.17900 94.33 # CTL1-HAL2 0 74 75 1.80200 22.61 # HAL2-HAL2 0 1 73 2.26510 125.61 # CL -CTL2 0 72 78 2.25760 669.92 # OSL -OBL 0 72 79 2.32600 83.74 # OSL -CTL2 0 78 79 2.44200 83.74 # OBL -CTL2 0 77 80 2.16300 125.61 # CL -HAL2 0 77 81 2.16300 125.61 # CL -HAL2 0 80 81 1.80200 22.61 # HAL2-HAL2 0 80 82 2.17900 94.33 # HAL2-CTL2 0 81 82 2.17900 94.33 # HAL2-CTL2 0 79 83 2.17900 94.33 # CTL2-HAL2 0 79 84 2.17900 94.33 # CTL2-HAL2 0 79 85 2.56100 46.73 # CTL2-CTL2 0 83 84 1.80200 22.61 # HAL2-HAL2 0 83 85 2.17900 94.33 # HAL2-CTL2 0 84 85 2.17900 94.33 # HAL2-CTL2 0 82 86 2.17900 94.33 # CTL2-HAL2⌨️ 快捷键说明
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