chain_chain_reacted 50 atoms 52 bonds 90 angles 135 dihedrals 42 impropers Types 1 1 2 2 3 1 4 5 5 1 6 2 7 1 8 2 9 1 10 2 11 1 12 2 13 2 14 6 15 2 16 2 17 5 18 6 19 2 20 2 21 1 22 2 23 1 24 5 25 1 26 2 27 1 28 2 29 1 30 2 31 1 32 2 33 2 34 6 35 1 36 2 37 1 38 5 39 1 40 2 41 1 42 2 43 1 44 2 45 1 46 2 47 2 48 6 49 2 50 2 Charges 1 -0.129000 2 0.123700 3 0.026600 4 -0.018200 5 -0.129000 6 0.123700 7 -0.173400 8 0.140300 9 -0.113400 10 0.128800 11 -0.173400 12 0.140300 13 0.051600 14 -0.069600 15 0.035400 16 0.035400 17 -0.018200 18 -0.069600 19 0.035400 20 0.035400 21 -0.129000 22 0.123700 23 0.026600 24 -0.018200 25 -0.129000 26 0.123700 27 -0.173400 28 0.140300 29 -0.113400 30 0.128800 31 -0.173400 32 0.140300 33 0.051600 34 -0.069600 35 -0.129000 36 0.123700 37 0.026600 38 -0.018200 39 -0.129000 40 0.123700 41 -0.173400 42 0.140300 43 -0.113400 44 0.128800 45 -0.173400 46 0.140300 47 0.051600 48 -0.069600 49 0.035400 50 0.035400 Coords 1 24.391510 0.871570 -1.658940 2 25.323530 1.410570 -1.658940 3 23.161520 1.581570 -1.658940 4 23.161520 3.081570 -1.658940 5 21.931530 0.871570 -1.658940 6 20.999531 1.410570 -1.658940 7 21.931530 -0.548430 -1.658940 8 20.999531 -1.087420 -1.658940 9 23.161520 -1.258420 -1.658940 10 23.161520 -2.335430 -1.658940 11 24.391510 -0.548430 -1.658940 12 25.323530 -1.087420 -1.658940 13 24.027519 3.486570 -1.301940 14 21.883520 3.630570 -2.220940 15 21.933510 4.372580 -2.319940 16 21.240520 2.807570 -2.514940 17 28.359209 3.254520 -1.372130 18 27.081209 3.803520 -1.934130 19 27.131210 4.545520 -2.033130 20 26.438219 2.980520 -2.228130 21 13.465810 0.682530 -1.658940 22 14.397820 1.221530 -1.658940 23 12.235820 1.392530 -1.658940 24 12.235820 2.892530 -1.658940 25 11.005820 0.682530 -1.658940 26 10.073820 1.221530 -1.658940 27 11.005820 -0.737470 -1.658940 28 10.073820 -1.276460 -1.658940 29 12.235820 -1.447460 -1.658940 30 12.235820 -2.524470 -1.658940 31 13.465810 -0.737470 -1.658940 32 14.397820 -1.276460 -1.658940 33 13.101820 3.297530 -1.301940 34 10.957820 3.441530 -2.220940 35 18.663521 0.855480 -1.372130 36 19.595510 1.394480 -1.372130 37 17.433510 1.565480 -1.372130 38 17.433510 3.065480 -1.372130 39 16.203510 0.855480 -1.372130 40 15.271510 1.394480 -1.372130 41 16.203510 -0.564520 -1.372130 42 15.271510 -1.103520 -1.372130 43 17.433510 -1.274520 -1.372130 44 17.433510 -2.351520 -1.372130 45 18.663521 -0.564520 -1.372130 46 19.595510 -1.103520 -1.372130 47 18.299509 3.470480 -1.015130 48 16.155510 3.614480 -1.934130 49 16.205509 4.356480 -2.033130 50 15.512510 2.791480 -2.228130 Bonds 1 1 1 2 2 2 1 3 3 2 1 11 4 7 3 4 5 2 3 5 6 8 13 4 7 9 4 14 8 9 4 18 9 1 5 6 10 2 5 7 11 1 7 8 12 2 7 9 13 1 9 10 14 2 9 11 15 1 11 12 16 10 15 14 17 10 16 14 18 9 38 14 19 9 17 18 20 10 19 18 21 10 20 18 22 1 21 22 23 2 21 23 24 2 21 31 25 7 23 24 26 2 23 25 27 8 33 24 28 9 24 34 29 9 24 48 30 1 25 26 31 2 25 27 32 1 27 28 33 2 27 29 34 1 29 30 35 2 29 31 36 1 31 32 37 1 35 36 38 2 35 37 39 2 35 45 40 7 37 38 41 2 37 39 42 8 47 38 43 9 38 48 44 1 39 40 45 2 39 41 46 1 41 42 47 2 41 43 48 1 43 44 49 2 43 45 50 1 45 46 51 10 49 48 52 10 50 48 Angles 1 1 3 1 2 2 1 11 1 2 3 2 3 1 11 4 9 1 3 4 5 2 1 3 5 6 9 5 3 4 7 10 3 4 13 8 11 3 4 14 9 11 3 4 18 10 12 13 4 14 11 12 13 4 18 12 13 14 4 18 13 1 3 5 6 14 2 3 5 7 15 1 7 5 6 16 1 5 7 8 17 2 5 7 9 18 1 9 7 8 19 1 7 9 10 20 2 7 9 11 21 1 11 9 10 22 2 1 11 9 23 1 1 11 12 24 1 9 11 12 25 14 15 14 4 26 14 16 14 4 27 16 4 14 38 28 15 15 14 16 29 14 15 14 38 30 14 16 14 38 31 16 4 18 17 32 14 19 18 4 33 14 20 18 4 34 14 19 18 17 35 14 20 18 17 36 15 19 18 20 37 1 23 21 22 38 1 31 21 22 39 2 23 21 31 40 9 21 23 24 41 2 21 23 25 42 9 25 23 24 43 10 23 24 33 44 11 23 24 34 45 11 23 24 48 46 12 33 24 34 47 12 33 24 48 48 13 34 24 48 49 1 23 25 26 50 2 23 25 27 51 1 27 25 26 52 1 25 27 28 53 2 25 27 29 54 1 29 27 28 55 1 27 29 30 56 2 27 29 31 57 1 31 29 30 58 2 21 31 29 59 1 21 31 32 60 1 29 31 32 61 1 37 35 36 62 1 45 35 36 63 2 37 35 45 64 9 35 37 38 65 2 35 37 39 66 9 39 37 38 67 11 37 38 14 68 12 47 38 14 69 13 14 38 48 70 10 37 38 47 71 11 37 38 48 72 12 47 38 48 73 1 37 39 40 74 2 37 39 41 75 1 41 39 40 76 1 39 41 42 77 2 39 41 43 78 1 43 41 42 79 1 41 43 44 80 2 41 43 45 81 1 45 43 44 82 2 35 45 43 83 1 35 45 46 84 1 43 45 46 85 16 24 48 38 86 14 49 48 24 87 14 50 48 24 88 14 49 48 38 89 14 50 48 38 90 15 49 48 50 Dihedrals 1 10 2 1 3 4 2 2 5 3 1 2 3 11 11 1 3 4 4 4 11 1 3 5 5 2 9 11 1 2 6 5 2 1 11 12 7 4 3 1 11 9 8 2 3 1 11 12 9 12 1 3 4 13 10 13 1 3 4 14 11 13 1 3 4 18 12 12 5 3 4 13 13 13 5 3 4 14 14 13 5 3 4 18 15 2 1 3 5 6 16 4 1 3 5 7 17 10 6 5 3 4 18 11 7 5 3 4 19 14 3 4 14 15 20 14 3 4 14 16 21 17 3 4 14 38 22 15 13 4 14 15 23 15 13 4 14 16 24 18 13 4 14 38 25 16 18 4 14 15 26 16 18 4 14 16 27 19 18 4 14 38 28 17 3 4 18 17 29 14 3 4 18 19 30 14 3 4 18 20 31 18 13 4 18 17 32 15 13 4 18 19 33 15 13 4 18 20 34 19 14 4 18 17 35 16 14 4 18 19 36 16 14 4 18 20 37 2 3 5 7 8 38 4 3 5 7 9 39 5 6 5 7 8 40 2 9 7 5 6 41 2 5 7 9 10 42 4 5 7 9 11 43 5 8 7 9 10 44 2 11 9 7 8 45 4 7 9 11 1 46 2 7 9 11 12 47 2 1 11 9 10 48 5 10 9 11 12 49 17 37 38 14 4 50 18 47 38 14 4 51 19 48 38 14 4 52 14 37 38 14 15 53 15 47 38 14 15 54 16 48 38 14 15 55 14 37 38 14 16 56 15 47 38 14 16 57 16 48 38 14 16 58 10 22 21 23 24 59 2 25 23 21 22 60 11 31 21 23 24 61 4 31 21 23 25 62 2 29 31 21 22 63 5 22 21 31 32 64 4 23 21 31 29 65 2 23 21 31 32 66 12 21 23 24 33 67 13 21 23 24 34 68 13 21 23 24 48 69 12 25 23 24 33 70 13 25 23 24 34 71 13 25 23 24 48 72 2 21 23 25 26 73 4 21 23 25 27 74 10 26 25 23 24 75 11 27 25 23 24 76 17 23 24 48 38 77 14 23 24 48 49 78 14 23 24 48 50 79 18 33 24 48 38 80 15 33 24 48 49 81 15 33 24 48 50 82 19 34 24 48 38 83 16 34 24 48 49 84 16 34 24 48 50 85 2 23 25 27 28 86 4 23 25 27 29 87 5 26 25 27 28 88 2 29 27 25 26 89 2 25 27 29 30 90 4 25 27 29 31 91 5 28 27 29 30 92 2 31 29 27 28 93 4 27 29 31 21 94 2 27 29 31 32 95 2 21 31 29 30 96 5 30 29 31 32 97 10 36 35 37 38 98 2 39 37 35 36 99 11 45 35 37 38 100 4 45 35 37 39 101 2 43 45 35 36 102 5 36 35 45 46 103 4 37 35 45 43 104 2 37 35 45 46 105 13 35 37 38 14 106 12 35 37 38 47 107 13 35 37 38 48 108 13 39 37 38 14 109 12 39 37 38 47 110 13 39 37 38 48 111 2 35 37 39 40 112 4 35 37 39 41 113 10 40 39 37 38 114 11 41 39 37 38 115 19 14 38 48 24 116 16 14 38 48 49 117 16 14 38 48 50 118 17 37 38 48 24 119 14 37 38 48 49 120 14 37 38 48 50 121 18 47 38 48 24 122 15 47 38 48 49 123 15 47 38 48 50 124 2 37 39 41 42 125 4 37 39 41 43 126 5 40 39 41 42 127 2 43 41 39 40 128 2 39 41 43 44 129 4 39 41 43 45 130 5 42 41 43 44 131 2 45 43 41 42 132 4 41 43 45 35 133 2 41 43 45 46 134 2 35 45 43 44 135 5 44 43 45 46 Impropers 1 1 3 1 11 2 2 5 1 3 5 4 3 1 3 5 7 6 4 1 5 7 9 8 5 1 7 9 11 10 6 1 1 11 9 12 7 1 23 21 31 22 8 5 21 23 25 24 9 1 23 25 27 26 10 1 25 27 29 28 11 1 27 29 31 30 12 1 21 31 29 32 13 1 37 35 45 36 14 5 35 37 39 38 15 1 37 39 41 40 16 1 39 41 43 42 17 1 41 43 45 44 18 1 35 45 43 46 19 1 3 4 13 14 20 1 3 4 13 18 21 1 3 4 14 18 22 1 13 4 14 18 23 1 15 14 16 4 24 1 15 14 4 38 25 1 16 14 4 38 26 1 15 14 16 38 27 1 19 18 17 4 28 1 20 18 17 4 29 1 19 18 20 4 30 1 19 18 20 17 31 1 23 24 33 34 32 1 23 24 33 48 33 1 23 24 34 48 34 1 33 24 34 48 35 1 37 38 47 14 36 1 37 38 14 48 37 1 47 38 14 48 38 1 37 38 47 48 39 1 49 48 38 24 40 1 50 48 38 24 41 1 49 48 50 24 42 1 49 48 50 38