#LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.7 on Wed Mar 21 12:14:32 +0800 2018 72 atoms 56 bonds 72 angles 8 impropers 4 atom types 2 bond types 2 angle types 1 improper types #lattice 0.000000 7.885000 xlo xhi 0.000000 7.920000 ylo yhi 0.000000 9.795000 zlo zhi Pair Coeffs 1 0.424382 1.612532 # 1 H 2 0.07143 3.287417 # 2 NH 3 0.07143 3.287417 # 3 NO 4 0.227517 2.993421 # 4 O PairIJ Coeffs 1 3 0.12286 2.458881 # H-NO 1 4 16.34857 1.094429 # H-O 2 4 0.19421 3.199155 # NH-O Bond Coeffs 1 831.9633 1.264 # 1 H-NH 2 884.1245 1.028 # 2 NO-O Angle Coeffs 1 78.3513 109.63 # 1 H-NH-H 2 261.0717 120.00 # 2 O-NO-O Improper Coeffs 1 189.8366 0.0 # 1 O-O-NO-O Masses 1 1.007940 # H 2 14.006700 # NH 3 14.006700 # NO 4 15.999000 # O Atoms # full 1 1 7 -0.774701 7.753 7.904 2.46 # NH MOL 2 1 9 -0.632086 0.895 2.157 -0.402 # O MOL 3 1 11 -0.632086 6.055 0.892 -0.47 # O MOL 4 1 1 0.443675 8.388 7.501 1.709 # H MOL 5 1 2 0.443675 7.074 8.589 1.968 # H MOL 6 1 3 0.443675 7.223 7.146 2.851 # H MOL 7 1 4 0.443675 8.321 8.383 3.156 # H MOL 8 1 7 -0.774701 4.074 3.977 2.46 # NH MOL 9 1 9 -0.632086 3.048 1.803 -0.402 # O MOL 10 1 11 -0.632086 5.773 3.068 -0.47 # O MOL 11 1 1 0.443675 3.439 4.379 1.709 # H MOL 12 1 2 0.443675 4.753 3.291 1.968 # H MOL 13 1 3 0.443675 4.605 4.734 2.851 # H MOL 14 1 4 0.443675 3.506 3.498 3.156 # H MOL 15 1 7 -0.774701 0.132 3.943 2.438 # NH MOL 16 1 9 -0.632086 6.99 6.117 5.299 # O MOL 17 1 11 -0.632086 1.83 4.852 5.368 # O MOL 18 1 1 0.443675 -0.503 3.541 3.188 # H MOL 19 1 2 0.443675 0.811 4.629 2.93 # H MOL 20 1 3 0.443675 0.662 3.186 2.046 # H MOL 21 1 4 0.443675 -0.436 4.423 1.742 # H MOL 22 1 7 -0.774701 3.811 0.017 2.438 # NH MOL 23 1 9 -0.632086 4.837 5.764 5.299 # O MOL 24 1 11 -0.632086 2.112 7.028 5.368 # O MOL 25 1 1 0.443675 4.446 0.419 3.188 # H MOL 26 1 2 0.443675 3.132 -0.669 2.93 # H MOL 27 1 3 0.443675 3.28 0.774 2.046 # H MOL 28 1 4 0.443675 4.379 -0.463 1.742 # H MOL 29 1 7 -0.774701 0.132 0.017 7.336 # NH MOL 30 1 9 -0.632086 6.99 5.764 10.197 # O MOL 31 1 11 -0.632086 1.83 7.028 10.265 # O MOL 32 1 1 0.443675 -0.503 0.419 8.086 # H MOL 33 1 2 0.443675 0.811 -0.669 7.827 # H MOL 34 1 3 0.443675 0.662 0.774 6.944 # H MOL 35 1 4 0.443675 -0.436 -0.463 6.639 # H MOL 36 1 7 -0.774701 3.811 3.943 7.336 # NH MOL 37 1 9 -0.632086 4.837 6.117 10.197 # O MOL 38 1 11 -0.632086 2.112 4.852 10.265 # O MOL 39 1 1 0.443675 4.446 3.541 8.086 # H MOL 40 1 2 0.443675 3.132 4.629 7.827 # H MOL 41 1 3 0.443675 3.28 3.186 6.944 # H MOL 42 1 4 0.443675 4.379 4.423 6.639 # H MOL 43 1 7 -0.774701 7.753 3.977 7.357 # NH MOL 44 1 9 -0.632086 0.895 1.803 4.496 # O MOL 45 1 11 -0.632086 6.055 3.068 4.427 # O MOL 46 1 1 0.443675 8.388 4.379 6.607 # H MOL 47 1 2 0.443675 7.074 3.291 6.866 # H MOL 48 1 3 0.443675 7.223 4.734 7.749 # H MOL 49 1 4 0.443675 8.321 3.498 8.054 # H MOL 50 1 7 -0.774701 4.074 7.904 7.357 # NH MOL 51 1 9 -0.632086 3.048 2.157 4.496 # O MOL 52 1 11 -0.632086 5.773 0.892 4.427 # O MOL 53 1 1 0.443675 3.439 7.501 6.607 # H MOL 54 1 2 0.443675 4.753 8.589 6.866 # H MOL 55 1 3 0.443675 4.605 7.146 7.749 # H MOL 56 1 4 0.443675 3.506 8.383 8.054 # H MOL 57 1 5 0.896259 1.971 1.98 0.151 # NO MOL 58 1 8 -0.632086 1.971 1.98 1.414 # O MOL 59 1 5 0.896259 5.914 5.94 4.747 # NO MOL 60 1 8 -0.632086 5.914 5.94 3.483 # O MOL 61 1 5 0.896259 5.914 5.94 9.644 # NO MOL 62 1 8 -0.632086 5.914 5.94 8.381 # O MOL 63 1 5 0.896259 1.971 1.98 5.048 # NO MOL 64 1 8 -0.632086 1.971 1.98 6.312 # O MOL 65 1 6 0.896259 5.914 1.98 0.152 # NO MOL 66 1 10 -0.632086 5.914 1.98 1.416 # O MOL 67 1 6 0.896259 1.971 5.94 4.746 # NO MOL 68 1 10 -0.632086 1.971 5.94 3.481 # O MOL 69 1 6 0.896259 1.971 5.94 9.643 # NO MOL 70 1 10 -0.632086 1.971 5.94 8.379 # O MOL 71 1 6 0.896259 5.914 1.98 5.049 # NO MOL 72 1 10 -0.632086 5.914 1.98 6.314 # O MOL Bonds 1 1 1 4 2 1 1 5 3 1 1 6 4 1 1 7 5 2 2 57 6 2 3 65 7 1 8 11 8 1 8 12 9 1 8 13 10 1 8 14 11 2 9 57 12 2 10 65 13 1 15 18 14 1 15 19 15 1 15 20 16 1 15 21 17 2 16 59 18 2 17 67 19 1 22 25 20 1 22 27 21 1 22 28 22 1 22 26 23 2 23 59 24 2 24 67 25 1 29 34 26 1 29 35 27 1 29 32 28 1 29 33 29 2 30 61 30 2 31 69 31 1 36 41 32 1 36 42 33 1 36 40 34 1 36 39 35 2 37 61 36 2 38 69 37 1 43 48 38 1 43 49 39 1 43 46 40 1 43 47 41 2 44 63 42 2 45 71 43 1 50 55 44 1 50 56 45 1 50 53 46 1 50 54 47 2 51 63 48 2 52 71 49 2 57 58 50 2 59 60 51 2 61 62 52 2 63 64 53 2 65 66 54 2 67 68 55 2 69 70 56 2 71 72 Angles 1 1 4 1 5 2 1 4 1 6 3 1 4 1 7 4 1 5 1 6 5 1 5 1 7 6 1 6 1 7 7 1 11 8 12 8 1 11 8 13 9 1 11 8 14 10 1 12 8 13 11 1 12 8 14 12 1 13 8 14 13 1 18 15 19 14 1 18 15 20 15 1 18 15 21 16 1 19 15 20 17 1 19 15 21 18 1 20 15 21 19 1 25 22 27 20 1 25 22 28 21 1 25 22 26 22 1 27 22 28 23 1 26 22 27 24 1 26 22 28 25 1 34 29 35 26 1 32 29 34 27 1 33 29 34 28 1 32 29 35 29 1 33 29 35 30 1 32 29 33 31 1 41 36 42 32 1 40 36 41 33 1 39 36 41 34 1 40 36 42 35 1 39 36 42 36 1 39 36 40 37 1 48 43 49 38 1 46 43 48 39 1 47 43 48 40 1 46 43 49 41 1 47 43 49 42 1 46 43 47 43 1 55 50 56 44 1 53 50 55 45 1 54 50 55 46 1 53 50 56 47 1 54 50 56 48 1 53 50 54 49 2 2 57 9 50 2 2 57 58 51 2 9 57 58 52 2 16 59 23 53 2 16 59 60 54 2 23 59 60 55 2 30 61 37 56 2 30 61 62 57 2 37 61 62 58 2 44 63 51 59 2 44 63 64 60 2 51 63 64 61 2 3 65 10 62 2 3 65 66 63 2 10 65 66 64 2 17 67 24 65 2 17 67 68 66 2 24 67 68 67 2 31 69 38 68 2 31 69 70 69 2 38 69 70 70 2 45 71 52 71 2 45 71 72 72 2 52 71 72 Impropers 1 1 2 9 57 58 2 1 16 23 59 60 3 1 30 37 61 62 4 1 44 51 63 64 5 1 3 10 65 66 6 1 17 24 67 68 7 1 31 38 69 70 8 1 45 52 71 72