LAMMPS Description 39 atoms 40 bonds 64 angles 85 dihedrals 26 impropers Types 1 1 2 2 3 2 4 3 5 4 6 5 7 6 8 1 9 1 10 1 11 1 12 6 13 6 14 6 15 6 16 6 17 7 18 1 19 1 20 6 21 1 22 1 23 8 24 8 25 6 26 6 27 6 28 6 29 6 30 7 31 1 32 1 33 6 34 1 35 1 36 8 37 8 38 9 39 9 Molecules 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 2 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2 39 2 Charges 1 0.053000 2 0.027000 3 0.080000 4 -0.266000 5 0.027000 6 -0.160000 7 0.027000 8 0.053000 9 0.053000 10 0.053000 11 0.053000 12 -0.127000 13 -0.127000 14 -0.127000 15 -0.127000 16 0.083000 17 -0.580000 18 0.127000 19 0.127000 20 -0.012000 21 0.127000 22 0.127000 23 0.249000 24 0.249000 25 -0.127000 26 -0.127000 27 -0.127000 28 -0.127000 29 0.083000 30 -0.580000 31 0.127000 32 0.127000 33 -0.012000 34 0.127000 35 0.127000 36 0.249000 37 0.249000 38 0.012000 39 0.012000 Coords 1 -2.915123224 -5.331392288 -0.969581187 2 -2.874351263 -4.338355541 -1.429622531 3 -1.622473598 -3.534859657 -1.408326387 4 -2.055983782 -4.233205318 -2.613386154 5 -0.306163073 -4.050404072 -0.831414580 6 -0.057656214 -3.479303122 0.454100519 7 1.194804907 -3.890373468 0.866307676 8 -1.678693652 -2.440682888 -1.476760983 9 -0.333613694 -5.149375916 -0.743237674 10 0.521827340 -3.800075769 -1.518421173 11 -3.854108095 -3.851657867 -1.488507152 12 -9.092583656 -8.611115456 -4.949175835 13 -9.815085411 -9.360564232 -2.755208015 14 -8.830480576 -9.929739952 -5.312654018 15 -9.558294296 -10.679489136 -3.115608454 16 -9.059437752 -10.983222961 -4.401098251 17 -8.796744347 -12.311467171 -4.766331196 18 -8.433609962 -10.156733513 -6.315324783 19 -9.736019135 -11.493582726 -2.394578218 20 -9.583070755 -8.328042030 -3.669125557 21 -8.892884254 -7.823581696 -5.686593533 22 10.198077202 -9.147818565 -1.747891784 23 -8.845392227 -12.471154213 -5.750396252 24 -9.343381882 -12.978675842 -4.263741016 25 -6.990118980 -5.666531086 -3.948920965 26 -7.441434860 -4.196568489 -5.828731060 27 -5.636787891 -5.346258163 -4.025131226 28 -6.091658592 -3.870424986 -5.905280590 29 -5.168997288 -4.443241119 -5.005424976 30 -3.808066845 -4.121351719 -5.088785648 31 -4.921385288 -5.803869247 -3.323211908 32 -5.733629227 -3.168733358 -6.676029682 33 -7.890844822 -5.090469360 -4.852955818 34 -7.309970379 -6.379267693 -3.178968906 35 -8.139457703 -3.743624687 -6.545305252 36 -3.310376644 -4.264433384 -4.232130527 37 -3.628764629 -3.211349726 -5.458129883 38 -9.584733009 -5.491941929 -4.815413475 39 -9.882320404 -6.689357281 -3.162678242 Bonds 1 1 1 2 2 2 2 3 3 3 2 4 4 1 2 11 5 3 3 4 6 4 3 5 7 1 3 8 8 5 5 6 9 6 5 9 10 6 5 10 11 7 6 7 12 8 12 14 13 8 12 20 14 9 12 21 15 8 13 15 16 8 13 20 17 9 13 22 18 8 14 16 19 9 14 18 20 8 15 16 21 9 15 19 22 10 16 17 23 11 17 23 24 11 17 24 25 12 20 39 26 8 25 27 27 8 25 33 28 9 25 34 29 8 26 28 30 8 26 33 31 9 26 35 32 8 27 29 33 9 27 31 34 8 28 29 35 9 28 32 36 10 29 30 37 11 30 36 38 11 30 37 39 12 33 38 40 13 38 39 Angles 1 1 1 2 3 2 2 1 2 4 3 3 1 2 11 4 4 3 2 4 5 1 3 2 11 6 2 4 2 11 7 4 2 3 4 8 5 2 3 5 9 1 2 3 8 10 6 4 3 5 11 2 4 3 8 12 7 5 3 8 13 8 2 4 3 14 9 3 5 6 15 10 3 5 9 16 10 3 5 10 17 11 6 5 9 18 11 6 5 10 19 12 9 5 10 20 13 5 6 7 21 14 14 12 20 22 15 14 12 21 23 15 20 12 21 24 14 15 13 20 25 15 15 13 22 26 15 20 13 22 27 14 12 14 16 28 15 12 14 18 29 15 16 14 18 30 14 13 15 16 31 15 13 15 19 32 15 16 15 19 33 14 14 16 15 34 16 14 16 17 35 16 15 16 17 36 17 16 17 23 37 17 16 17 24 38 18 23 17 24 39 14 12 20 13 40 19 12 20 39 41 19 13 20 39 42 14 27 25 33 43 15 27 25 34 44 15 33 25 34 45 14 28 26 33 46 15 28 26 35 47 15 33 26 35 48 14 25 27 29 49 15 25 27 31 50 15 29 27 31 51 14 26 28 29 52 15 26 28 32 53 15 29 28 32 54 14 27 29 28 55 16 27 29 30 56 16 28 29 30 57 17 29 30 36 58 17 29 30 37 59 18 36 30 37 60 14 25 33 26 61 19 25 33 38 62 19 26 33 38 63 20 33 38 39 64 20 20 39 38 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 5 3 3 1 2 3 8 4 5 4 2 3 5 5 1 4 2 3 8 6 1 11 2 3 4 7 2 11 2 3 5 8 3 11 2 3 8 9 6 1 2 4 3 10 6 11 2 4 3 11 8 5 3 4 2 12 6 8 3 4 2 13 9 2 3 5 6 14 10 2 3 5 9 15 10 2 3 5 10 16 11 4 3 5 6 17 12 4 3 5 9 18 12 4 3 5 10 19 13 8 3 5 6 20 14 8 3 5 9 21 14 8 3 5 10 22 15 3 5 6 7 23 16 9 5 6 7 24 16 10 5 6 7 25 17 20 12 14 16 26 18 20 12 14 18 27 18 21 12 14 16 28 19 21 12 14 18 29 17 14 12 20 13 30 20 14 12 20 39 31 18 21 12 20 13 32 21 21 12 20 39 33 17 20 13 15 16 34 18 20 13 15 19 35 18 22 13 15 16 36 19 22 13 15 19 37 17 15 13 20 12 38 20 15 13 20 39 39 18 22 13 20 12 40 21 22 13 20 39 41 17 12 14 16 15 42 22 12 14 16 17 43 18 18 14 16 15 44 23 18 14 16 17 45 17 13 15 16 14 46 22 13 15 16 17 47 18 19 15 16 14 48 23 19 15 16 17 49 24 14 16 17 23 50 24 14 16 17 24 51 24 15 16 17 23 52 24 15 16 17 24 53 25 12 20 39 38 54 25 13 20 39 38 55 17 33 25 27 29 56 18 33 25 27 31 57 18 34 25 27 29 58 19 34 25 27 31 59 17 27 25 33 26 60 20 27 25 33 38 61 18 34 25 33 26 62 21 34 25 33 38 63 17 33 26 28 29 64 18 33 26 28 32 65 18 35 26 28 29 66 19 35 26 28 32 67 17 28 26 33 25 68 20 28 26 33 38 69 18 35 26 33 25 70 21 35 26 33 38 71 17 25 27 29 28 72 22 25 27 29 30 73 18 31 27 29 28 74 23 31 27 29 30 75 17 26 28 29 27 76 22 26 28 29 30 77 18 32 28 29 27 78 23 32 28 29 30 79 24 27 29 30 36 80 24 27 29 30 37 81 24 28 29 30 36 82 24 28 29 30 37 83 25 25 33 38 39 84 25 26 33 38 39 85 26 33 38 39 20 Impropers 1 1 14 12 20 21 2 1 15 13 20 22 3 1 12 14 16 18 4 1 13 15 16 19 5 2 14 16 15 17 6 3 16 17 23 24 7 4 12 20 13 39 8 1 27 25 33 34 9 1 28 26 33 35 10 1 25 27 29 31 11 1 26 28 29 32 12 2 27 29 28 30 13 3 29 30 36 37 14 4 25 33 26 38 15 5 3 2 1 4 16 6 3 2 1 11 17 7 4 2 1 11 18 5 4 2 3 11 19 8 4 3 2 5 20 5 4 3 2 8 21 9 5 3 2 8 22 10 5 3 4 8 23 11 6 5 3 9 24 11 6 5 3 10 25 12 9 5 3 10 26 13 9 5 6 10