LAMMPS Description 39 atoms 40 bonds 66 angles 93 dihedrals 29 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 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 33 1 34 1 35 1 36 1 37 1 38 1 39 1 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 -2.959074259 -5.346719265 -2.440147877 2 -2.921410084 -4.256834984 -2.615602016 3 -1.443162918 -3.828031540 -2.594705105 4 -0.697050631 -4.495532036 -3.617350340 5 -0.773446202 -4.079376221 -1.224516511 6 -1.392102838 -3.329884529 -0.180369541 7 -0.717462599 -3.599795341 0.994345248 8 -1.386345267 -2.744438887 -2.798903942 9 -0.821295917 -5.157369137 -0.988242447 10 0.295318633 -3.809255362 -1.293280840 11 -3.452838659 -3.778247595 -1.774442911 12 -8.993062973 -8.677222252 -4.974936485 13 -9.960865021 -9.365464211 -2.856899738 14 -8.730523109 -10.008723259 -5.286569595 15 -9.699377060 -10.697434425 -3.164212704 16 -9.081284523 -11.038456917 -4.386981487 17 -8.822104454 -12.379349709 -4.706378937 18 -8.241862297 -10.265196800 -6.240257740 19 -9.971920013 -11.492092133 -2.451414108 20 -9.610516548 -8.357499123 -3.759983778 21 -8.703035355 -7.910102844 -5.703335762 22 -10.443667412 -9.124311447 -1.900026202 23 -8.778281212 -12.551650047 -5.688753605 24 -9.433130264 -13.024308205 -4.251139164 25 -7.039528370 -5.493864536 -3.380625248 26 -6.961335659 -4.347700596 -5.516230583 27 -5.720646381 -5.116302490 -3.134451151 28 -5.642579079 -3.975847483 -5.268400669 29 -5.004082203 -4.354111195 -4.072955132 30 -3.636284828 -3.936844826 -3.874338150 31 -5.243583679 -5.424066067 -2.190512896 32 -5.097718716 -3.376737595 -6.016546249 33 -7.660304070 -5.106307983 -4.573912621 34 -7.557938576 -6.088635445 -2.618550301 35 -7.436721802 -4.035346508 -6.456309319 36 -3.177349329 -4.284864426 -4.701297760 37 -3.668259859 -2.960078955 -4.115238667 38 -9.310338020 -5.544178009 -4.916084290 39 -9.960778236 -6.705055237 -3.339787006 Bonds 1 1 1 2 2 2 2 3 3 1 2 11 4 3 2 30 5 4 3 4 6 5 3 5 7 1 3 8 8 6 5 6 9 7 5 9 10 7 5 10 11 8 6 7 12 9 12 14 13 9 12 20 14 10 12 21 15 9 13 15 16 9 13 20 17 10 13 22 18 9 14 16 19 10 14 18 20 9 15 16 21 10 15 19 22 11 16 17 23 12 17 23 24 12 17 24 25 13 20 39 26 9 25 27 27 9 25 33 28 10 25 34 29 9 26 28 30 9 26 33 31 10 26 35 32 9 27 29 33 10 27 31 34 9 28 29 35 10 28 32 36 11 29 30 37 12 30 36 38 12 30 37 39 13 33 38 40 14 38 39 Angles 1 1 1 2 3 2 2 1 2 11 3 3 1 2 30 4 1 3 2 11 5 4 3 2 30 6 3 11 2 30 7 5 2 3 4 8 6 2 3 5 9 1 2 3 8 10 7 4 3 5 11 8 4 3 8 12 9 5 3 8 13 10 3 5 6 14 11 3 5 9 15 11 3 5 10 16 12 6 5 9 17 12 6 5 10 18 13 9 5 10 19 14 5 6 7 20 15 14 12 20 21 16 14 12 21 22 16 20 12 21 23 15 15 13 20 24 16 15 13 22 25 16 20 13 22 26 15 12 14 16 27 16 12 14 18 28 16 16 14 18 29 15 13 15 16 30 16 13 15 19 31 16 16 15 19 32 15 14 16 15 33 17 14 16 17 34 17 15 16 17 35 18 16 17 23 36 18 16 17 24 37 19 23 17 24 38 15 12 20 13 39 20 12 20 39 40 20 13 20 39 41 15 27 25 33 42 16 27 25 34 43 16 33 25 34 44 15 28 26 33 45 16 28 26 35 46 16 33 26 35 47 15 25 27 29 48 16 25 27 31 49 16 29 27 31 50 15 26 28 29 51 16 26 28 32 52 16 29 28 32 53 15 27 29 28 54 17 27 29 30 55 17 28 29 30 56 21 2 30 29 57 18 29 30 36 58 18 29 30 37 59 22 2 30 36 60 22 2 30 37 61 19 36 30 37 62 15 25 33 26 63 20 25 33 38 64 20 26 33 38 65 23 33 38 39 66 23 20 39 38 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 5 3 3 1 2 3 8 4 1 11 2 3 4 5 2 11 2 3 5 6 3 11 2 3 8 7 4 30 2 3 4 8 5 30 2 3 5 9 6 30 2 3 8 10 7 1 2 30 29 11 8 1 2 30 36 12 8 1 2 30 37 13 9 3 2 30 29 14 10 3 2 30 36 15 10 3 2 30 37 16 7 11 2 30 29 17 8 11 2 30 36 18 8 11 2 30 37 19 11 2 3 5 6 20 12 2 3 5 9 21 12 2 3 5 10 22 13 4 3 5 6 23 14 4 3 5 9 24 14 4 3 5 10 25 15 8 3 5 6 26 16 8 3 5 9 27 16 8 3 5 10 28 17 3 5 6 7 29 18 9 5 6 7 30 18 10 5 6 7 31 19 20 12 14 16 32 20 20 12 14 18 33 20 21 12 14 16 34 21 21 12 14 18 35 19 14 12 20 13 36 22 14 12 20 39 37 20 21 12 20 13 38 23 21 12 20 39 39 19 20 13 15 16 40 20 20 13 15 19 41 20 22 13 15 16 42 21 22 13 15 19 43 19 15 13 20 12 44 22 15 13 20 39 45 20 22 13 20 12 46 23 22 13 20 39 47 19 12 14 16 15 48 24 12 14 16 17 49 20 18 14 16 15 50 25 18 14 16 17 51 19 13 15 16 14 52 24 13 15 16 17 53 20 19 15 16 14 54 25 19 15 16 17 55 26 14 16 17 23 56 26 14 16 17 24 57 26 15 16 17 23 58 26 15 16 17 24 59 27 12 20 39 38 60 27 13 20 39 38 61 19 33 25 27 29 62 20 33 25 27 31 63 20 34 25 27 29 64 21 34 25 27 31 65 19 27 25 33 26 66 22 27 25 33 38 67 20 34 25 33 26 68 23 34 25 33 38 69 19 33 26 28 29 70 20 33 26 28 32 71 20 35 26 28 29 72 21 35 26 28 32 73 19 28 26 33 25 74 22 28 26 33 38 75 20 35 26 33 25 76 23 35 26 33 38 77 19 25 27 29 28 78 24 25 27 29 30 79 20 31 27 29 28 80 25 31 27 29 30 81 19 26 28 29 27 82 24 26 28 29 30 83 20 32 28 29 27 84 25 32 28 29 30 85 28 27 29 30 2 86 26 27 29 30 36 87 26 27 29 30 37 88 28 28 29 30 2 89 26 28 29 30 36 90 26 28 29 30 37 91 27 25 33 38 39 92 27 26 33 38 39 93 29 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 4 25 33 26 38 14 5 3 2 1 11 15 6 3 2 1 30 16 7 11 2 1 30 17 6 11 2 3 30 18 8 4 3 2 5 19 9 4 3 2 8 20 10 5 3 2 8 21 11 29 30 2 36 22 11 29 30 2 37 23 12 36 30 2 37 24 13 5 3 4 8 25 14 6 5 3 9 26 14 6 5 3 10 27 15 9 5 3 10 28 16 9 5 6 10 29 3 36 30 29 37