Created by Aysun Itai and modified by Andrew Jewett NOTE: This file has been extensively modified. Only the bond connectivity and atomic positions are accurate. 101 atoms 134 bonds 252 angles 457 dihedrals 0 impropers 16 atom types 24 bond types 50 angle types 78 dihedral types 0 improper types 0 50 xlo xhi 0 50 ylo yhi 0 50 zlo zhi Masses 1 10.0 2 10.0 # atom type names often appear 3 10.0 # in the comments follwing 4 10.0 # each line in the Masses section 5 10.0 6 10.0 7 10.0 8 10.0 9 10.0 10 10.0 11 10.0 12 10.0 13 10.0 14 10.0 15 10.0 16 10.0 Atoms 1 2 1 0.000000 12.345 10.000 4.328 2 2 1 0.000000 12.031 11.173 5.037 3 2 1 0.000000 12.031 11.173 6.455 4 2 1 0.000000 11.173 12.031 7.164 5 2 1 0.000000 11.173 12.031 4.328 6 2 1 0.000000 10.000 12.345 5.037 7 2 1 0.000000 10.000 12.345 6.455 8 2 1 0.000000 8.827 12.031 7.164 9 2 1 0.000000 8.827 12.031 4.328 10 2 1 0.000000 7.969 11.173 5.037 11 2 1 0.000000 7.969 11.173 6.455 12 2 1 0.000000 7.655 10.000 7.164 13 2 1 0.000000 7.655 10.000 4.328 14 2 1 0.000000 7.969 8.827 5.037 15 2 1 0.000000 7.969 8.827 6.455 16 2 1 0.000000 8.827 7.969 7.164 17 2 1 0.000000 8.827 7.969 4.328 18 2 1 0.000000 10.000 7.655 5.037 19 2 1 0.000000 10.000 7.655 6.455 20 2 1 0.000000 11.173 7.969 7.164 21 2 1 0.000000 11.173 7.969 4.328 22 2 1 0.000000 12.031 8.827 5.037 23 2 1 0.000000 12.031 8.827 6.455 24 2 1 0.000000 12.345 10.000 7.164 25 2 1 0.000000 12.345 10.000 8.582 26 2 1 0.000000 12.031 11.173 9.291 27 2 1 0.000000 12.031 11.173 10.709 28 2 1 0.000000 11.173 12.031 11.418 29 2 1 0.000000 11.173 12.031 8.582 30 2 1 0.000000 10.000 12.345 9.291 31 2 1 0.000000 10.000 12.345 10.709 32 2 1 0.000000 8.827 12.031 11.418 33 2 1 0.000000 8.827 12.031 8.582 34 2 1 0.000000 7.969 11.173 9.291 35 2 1 0.000000 7.969 11.173 10.709 36 2 1 0.000000 7.655 10.000 11.418 37 2 1 0.000000 7.655 10.000 8.582 38 2 1 0.000000 7.969 8.827 9.291 39 2 1 0.000000 7.969 8.827 10.709 40 2 1 0.000000 8.827 7.969 11.418 41 2 1 0.000000 8.827 7.969 8.582 42 2 1 0.000000 10.000 7.655 9.291 43 2 1 0.000000 10.000 7.655 10.709 44 2 1 0.000000 11.173 7.969 11.418 45 2 1 0.000000 11.173 7.969 8.582 46 2 1 0.000000 12.031 8.827 9.291 47 2 1 0.000000 12.031 8.827 10.709 48 2 1 0.000000 12.345 10.000 11.418 49 2 1 0.000000 12.345 10.000 12.836 50 2 1 0.000000 12.031 11.173 13.545 51 2 1 0.000000 12.031 11.173 14.963 52 2 1 0.000000 11.173 12.031 15.672 53 2 1 0.000000 11.173 12.031 12.836 54 2 1 0.000000 10.000 12.345 13.545 55 2 1 0.000000 10.000 12.345 14.963 56 2 1 0.000000 8.827 12.031 15.672 57 2 1 0.000000 8.827 12.031 12.836 58 2 1 0.000000 7.969 11.173 13.545 59 2 1 0.000000 7.969 11.173 14.963 60 2 1 0.000000 7.655 10.000 15.672 61 2 1 0.000000 7.655 10.000 12.836 62 2 1 0.000000 7.969 8.827 13.545 63 2 1 0.000000 7.969 8.827 14.963 64 2 1 0.000000 8.827 7.969 15.672 65 2 1 0.000000 8.827 7.969 12.836 66 2 1 0.000000 10.000 7.655 13.545 67 2 1 0.000000 10.000 7.655 14.963 68 2 1 0.000000 11.173 7.969 15.672 69 2 1 0.000000 11.173 7.969 12.836 70 2 1 0.000000 12.031 8.827 13.545 71 2 1 0.000000 12.031 8.827 14.963 72 2 1 0.000000 12.345 10.000 15.672 73 1 9 -0.18 -3.365 0.678 1.133 74 1 4 0.09 -2.854 1.624 1.417 75 1 4 0.09 -4.302 0.58 1.719 76 1 9 -0.09 -1.647 -0.716 0.047 77 1 4 0.09 -1.451 -1.802 -0.11 78 1 10 -0.18 -2.425 -0.518 1.369 79 1 5 0.09 -1.756 -0.365 2.24 80 1 5 0.09 -3.037 -1.427 1.561 81 1 11 -0.09 -3.628 0.67 -0.366 82 1 4 0.09 -3.892 1.592 -0.905 83 1 10 -0.18 -4.015 -0.644 -0.985 84 1 5 0.09 -4.264 -1.466 -0.292 85 1 5 0.09 -4.56 -0.575 -1.945 86 1 12 -0.09 -2.584 -0.196 -1.019 87 1 4 0.09 -2.203 0.152 -1.987 88 1 8 0.28 1.737 0.629 -0.049 89 1 16 -0.71 1.009 1.811 -0.085 90 1 7 0.34 -0.238 1.412 -0.066 91 1 3 0.12 -1.102 2.079 -0.079 92 1 14 -0.05 -0.385 0.043 -0.026 93 1 15 -0.74 3.524 -0.923 0.002 94 1 7 0.5 2.59 -1.876 0.037 95 1 3 0.13 2.97 -2.901 0.072 96 1 15 -0.75 1.258 -1.76 0.035 97 1 8 0.43 0.895 -0.468 -0.01 98 1 6 0.46 3.123 0.37 -0.042 99 1 13 -0.77 4.058 1.336 -0.077 100 1 2 0.38 5.012 1.052 -0.068 101 1 2 0.38 3.805 2.299 -0.107 Bond Coeffs 1 2.0 1.4 2 2.0 1.4 # comments can appear 3 2.0 1.4 # at the end of lines 4 2.0 1.4 # in each data file section 5 2.0 1.1 6 2.0 1.4 7 2.0 1.4 8 2.0 1.4 9 2.0 1.4 10 2.0 1.4 11 2.0 1.4 12 2.0 1.4 13 2.0 1.4 14 2.0 1.4 15 2.0 1.4 16 2.0 1.1 17 2.0 1.4 18 2.0 1.4 19 2.0 1.1 20 2.0 1.4 21 2.0 1.4 22 2.0 1.1 23 2.0 1.1 24 2.0 1.1 Bonds 1 1 1 2 # descriptive comments can 2 1 1 22 # appear at the end of lines 3 1 2 3 # in each data file section 4 1 2 5 # (removed from this file) 5 1 3 24 6 1 3 4 7 1 4 7 8 1 4 29 9 1 5 6 10 1 6 7 11 1 6 9 12 1 7 8 13 1 8 33 14 1 8 11 15 1 9 10 16 1 10 13 17 1 10 11 18 1 11 12 19 1 12 15 20 1 12 37 21 1 13 14 22 1 14 17 23 1 14 15 24 1 15 16 25 1 16 19 26 1 16 41 27 1 17 18 28 1 18 21 29 1 18 19 30 1 19 20 31 1 20 23 32 1 20 45 33 1 21 22 34 1 22 23 35 1 23 24 36 1 24 25 37 1 25 26 38 1 25 46 39 1 26 27 40 1 26 29 41 1 27 48 42 1 27 28 43 1 28 31 44 1 28 53 45 1 29 30 46 1 30 31 47 1 30 33 48 1 31 32 49 1 32 57 50 1 32 35 51 1 33 34 52 1 34 37 53 1 34 35 54 1 35 36 55 1 36 39 56 1 36 61 57 1 37 38 58 1 38 41 59 1 38 39 60 1 39 40 61 1 40 43 62 1 40 65 63 1 41 42 64 1 42 45 65 1 42 43 66 1 43 44 67 1 44 47 68 1 44 69 69 1 45 46 70 1 46 47 71 1 47 48 72 1 48 49 73 1 49 50 74 1 49 70 75 1 50 51 76 1 50 53 77 1 51 72 78 1 51 52 79 1 52 55 80 1 53 54 81 1 54 55 82 1 54 57 83 1 55 56 84 1 56 59 85 1 57 58 86 1 58 61 87 1 58 59 88 1 59 60 89 1 60 63 90 1 61 62 91 1 62 65 92 1 62 63 93 1 63 64 94 1 64 67 95 1 65 66 96 1 66 69 97 1 66 67 98 1 67 68 99 1 68 71 100 1 69 70 101 1 70 71 102 1 71 72 103 13 73 81 104 19 73 74 105 19 73 75 106 18 76 78 107 19 76 77 108 20 76 92 109 18 78 73 110 23 78 79 111 23 78 80 112 14 81 86 113 15 81 83 114 16 81 82 115 21 83 86 116 23 83 84 117 23 83 85 118 17 86 76 119 22 86 87 120 12 88 89 121 8 89 90 122 5 90 91 123 10 92 97 124 6 92 90 125 4 93 98 126 7 94 93 127 5 94 95 128 7 94 96 129 11 97 96 130 9 97 88 131 3 98 99 132 2 98 88 133 24 99 100 134 24 99 101 Angle Coeffs 1 0 120.0 0 2.0 2 0 120.0 0 2.0 # comments can appear 3 0 120.0 0 2.0 # at the end of lines 4 0 120.0 0 2.0 # in each data file section 5 0 120.0 0 2.0 6 0 120.0 0 2.0 7 0 120.0 0 2.0 8 0 120.0 0 2.0 9 0 120.0 0 2.0 10 0 120.0 0 2.0 11 0 120.0 0 2.0 12 0 120.0 0 2.0 13 0 120.0 0 2.0 14 0 120.0 0 2.0 15 0 120.0 0 2.0 16 0 120.0 0 2.0 17 0 120.0 0 2.0 18 0 120.0 0 2.0 19 0 60.0 0 2.0 20 0 120.0 0 2.0 21 0 60.0 0 2.0 22 0 120.0 0 2.0 23 0 120.0 0 2.0 24 0 120.0 0 2.0 25 0 120.0 0 2.0 26 0 120.0 0 2.0 27 0 120.0 0 2.0 28 0 120.0 0 2.0 29 0 120.0 0 2.0 30 0 60.0 0 2.0 31 0 120.0 0 2.0 32 0 90.0 0 2.0 33 0 120.0 0 2.0 34 0 120.0 0 2.0 35 0 120.0 0 2.0 36 0 120.0 0 2.0 37 0 120.0 0 2.0 38 0 120.0 0 2.0 39 0 120.0 0 2.0 40 0 120.0 0 2.0 41 0 120.0 0 2.0 42 0 120.0 0 2.0 43 0 120.0 0 2.0 44 0 120.0 0 2.0 45 0 120.0 0 2.0 46 0 120.0 0 2.0 47 0 120.0 0 2.0 48 0 120.0 0 2.0 49 0 120.0 0 2.0 50 0 120.0 0 2.0 Angles 1 1 2 1 22 2 1 1 2 3 # comments can appear 3 1 1 2 5 # at the end of lines 4 1 3 2 5 # in each data file section 5 1 2 3 24 6 1 2 3 4 7 1 4 3 24 8 1 3 4 7 9 1 3 4 29 10 1 7 4 29 11 1 2 5 6 12 1 5 6 7 13 1 5 6 9 14 1 7 6 9 15 1 4 7 6 16 1 4 7 8 17 1 6 7 8 18 1 7 8 33 19 1 7 8 11 20 1 11 8 33 21 1 6 9 10 22 1 9 10 13 23 1 9 10 11 24 1 11 10 13 25 1 8 11 10 26 1 8 11 12 27 1 10 11 12 28 1 11 12 15 29 1 11 12 37 30 1 15 12 37 31 1 10 13 14 32 1 13 14 17 33 1 13 14 15 34 1 15 14 17 35 1 12 15 14 36 1 12 15 16 37 1 14 15 16 38 1 15 16 19 39 1 15 16 41 40 1 19 16 41 41 1 14 17 18 42 1 17 18 21 43 1 17 18 19 44 1 19 18 21 45 1 16 19 18 46 1 16 19 20 47 1 18 19 20 48 1 19 20 23 49 1 19 20 45 50 1 23 20 45 51 1 18 21 22 52 1 1 22 21 53 1 1 22 23 54 1 21 22 23 55 1 20 23 22 56 1 20 23 24 57 1 22 23 24 58 1 3 24 23 59 1 3 24 25 60 1 23 24 25 61 1 24 25 26 62 1 24 25 46 63 1 26 25 46 64 1 25 26 27 65 1 25 26 29 66 1 27 26 29 67 1 26 27 48 68 1 26 27 28 69 1 28 27 48 70 1 27 28 31 71 1 27 28 53 72 1 31 28 53 73 1 4 29 26 74 1 4 29 30 75 1 26 29 30 76 1 29 30 31 77 1 29 30 33 78 1 31 30 33 79 1 28 31 30 80 1 28 31 32 81 1 30 31 32 82 1 31 32 57 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