[ moleculetype ] ; Name nrexcl MOL 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 opls_136 1 UNK C1 1 0.00000 12.011 2 opls_732 1 UNK I1 22 0.00000 126.9045 3 opls_940 1 UNK N1 8 1.00000 14.667 4 opls_467 1 UNK O1 9 0.00000 15.9994 5 opls_136 1 UNK C2 2 0.00000 12.011 6 opls_902 1 UNK N2 17 0.00000 14.667 7 opls_466 1 UNK O2 9 0.00000 15.9994 8 opls_944 1 UNK C3 3 0.00000 12.011 9 opls_902 1 UNK N3 1.00000 14.667 10 opls_136 1 UNK C4 4 0.00000 12.011 11 opls_902 1 UNK N4 -1.00000 14.667 12 opls_515 1 UNK C5 5 0.00000 12.011 13 opls_137 1 UNK C6 6 0.00000 12.011 14 opls_944 1 UNK C7 7 0.00000 12.011 15 opls_942 1 UNK C8 8 0.00000 12.011 16 opls_465 1 UNK C9 9 0.00000 12.011 17 opls_468 1 UNK C10 10 0.00000 12.011 18 opls_145B 1 UNK C11 11 0.00000 12.011 19 opls_145 1 UNK C12 12 0.00000 12.011 20 opls_145 1 UNK C13 13 0.00000 12.011 21 opls_145 1 UNK C14 14 0.00000 12.011 22 opls_145 1 UNK C15 15 0.00000 12.011 23 opls_145 1 UNK C16 16 0.00000 12.011 24 opls_145 1 UNK C17 17 0.00000 12.011 25 opls_145 1 UNK C18 18 0.00000 12.011 26 opls_145 1 UNK C19 19 0.00000 12.011 27 opls_145B 1 UNK C20 20 0.00000 12.011 28 opls_145 1 UNK C21 21 0.00000 12.011 29 opls_731 1 UNK C22 22 0.00000 12.011 30 opls_140 1 UNK H1 10 0.00000 1.008 31 opls_140 1 UNK H2 10 0.00000 1.008 32 opls_140 1 UNK H3 10 0.00000 1.008 33 opls_146 1 UNK H4 12 0.00000 1.008 34 opls_146 1 UNK H5 13 0.00000 1.008 35 opls_146 1 UNK H6 15 0.00000 1.008 36 opls_146 1 UNK H7 16 0.00000 1.008 37 opls_146 1 UNK H8 18 0.00000 1.008 38 opls_146 1 UNK H9 19 0.00000 1.008 39 opls_146 1 UNK H10 21 0.00000 1.008 40 opls_140 1 UNK H11 1 0.00000 1.008 41 opls_140 1 UNK H12 1 0.00000 1.008 42 opls_140 1 UNK H13 2 0.00000 1.008 43 opls_140 1 UNK H14 2 0.00000 1.008 44 opls_140 1 UNK H15 3 0.00000 1.008 45 opls_140 1 UNK H16 4 0.00000 1.008 46 opls_140 1 UNK H17 4 0.00000 1.008 47 opls_140 1 UNK H18 5 0.00000 1.008 48 opls_140 1 UNK H19 6 0.00000 1.008 49 opls_140 1 UNK H20 7 0.00000 1.008 50 opls_140 1 UNK H21 8 0.00000 1.008 51 opls_140 1 UNK H22 8 0.00000 1.008 52 opls_140 1 UNK H23 8 0.00000 1.008 53 opls_941 1 UNK H24 8 0.00000 1.008 [ bonds ] 1 41 1 0.108 284512.0 1 40 1 0.109 284512.0 1 14 1 0.155 224262.4 1 5 1 0.154 224262.4 2 29 1 0.210 230120.0 3 53 1 0.102 363171.2 3 15 1 0.148 307105.6 3 14 1 0.148 307105.6 3 8 1 0.147 307105.6 4 17 1 0.142 267776.0 4 16 1 0.134 179075.2 5 43 1 0.109 284512.0 5 42 1 0.109 284512.0 5 8 1 0.154 224262.4 6 24 1 0.141 402500.8 6 9 1 0.124 292880.0 7 16 1 0.123 476976.0 8 44 1 0.109 284512.0 8 10 1 0.155 224262.4 9 11 1 0.114 292880.0 10 46 1 0.109 284512.0 10 45 1 0.109 284512.0 10 12 1 0.156 224262.4 12 47 1 0.109 284512.0 12 21 1 0.153 265265.6 12 13 1 0.157 224262.4 13 48 1 0.109 284512.0 13 16 1 0.155 265265.6 13 14 1 0.155 224262.4 14 49 1 0.109 284512.0 15 52 1 0.109 284512.0 15 51 1 0.109 284512.0 15 50 1 0.109 284512.0 17 32 1 0.109 284512.0 17 31 1 0.109 284512.0 17 30 1 0.109 284512.0 18 27 1 0.146 322168.0 18 23 1 0.140 392459.2 18 19 1 0.141 392459.2 19 33 1 0.108 307105.6 19 20 1 0.141 392459.2 20 34 1 0.108 307105.6 20 21 1 0.141 392459.2 21 22 1 0.141 392459.2 22 35 1 0.108 307105.6 22 23 1 0.141 392459.2 23 36 1 0.108 307105.6 24 29 1 0.142 392459.2 24 25 1 0.141 392459.2 25 37 1 0.108 307105.6 25 26 1 0.141 392459.2 26 38 1 0.108 307105.6 26 27 1 0.141 392459.2 27 28 1 0.140 392459.2 28 39 1 0.108 307105.6 28 29 1 0.140 392459.2 [ angles ] 1 14 3 1 103.917 669.440 1 14 13 1 113.190 488.273 1 14 49 1 111.388 313.800 1 5 43 1 112.632 313.800 1 5 42 1 110.217 313.800 1 5 8 1 103.598 488.273 2 29 24 1 123.766 627.600 2 29 28 1 115.982 627.600 3 15 52 1 111.550 292.880 3 15 51 1 112.262 292.880 3 15 50 1 109.907 292.880 3 14 13 1 107.909 669.440 3 14 49 1 110.360 292.880 3 8 5 1 104.383 669.440 3 8 44 1 111.139 292.880 3 8 10 1 107.573 669.440 4 17 32 1 111.350 292.880 4 17 31 1 111.200 292.880 4 17 30 1 109.612 292.880 4 16 7 1 124.524 694.544 4 16 13 1 114.565 677.808 5 1 41 1 111.635 313.800 5 1 40 1 110.525 313.800 5 1 14 1 104.934 488.273 5 8 44 1 111.899 313.800 5 8 10 1 111.905 488.273 6 24 29 1 124.366 585.760 6 24 25 1 117.669 585.760 6 9 11 1 172.743 669.440 7 16 13 1 120.868 669.440 8 3 53 1 108.420 292.880 8 3 15 1 114.234 418.400 8 3 14 1 102.516 418.400 8 5 43 1 112.403 313.800 8 5 42 1 110.813 313.800 8 10 46 1 108.701 313.800 8 10 45 1 108.741 313.800 8 10 12 1 113.608 488.273 9 6 24 1 113.199 669.440 10 8 44 1 109.762 313.800 10 12 47 1 106.565 313.800 10 12 21 1 110.377 527.184 10 12 13 1 111.298 488.273 12 10 46 1 109.377 313.800 12 10 45 1 110.600 313.800 12 21 20 1 118.726 585.760 12 21 22 1 123.004 585.760 12 13 48 1 107.306 313.800 12 13 16 1 116.135 527.184 12 13 14 1 110.238 488.273 13 12 47 1 107.203 313.800 13 12 21 1 116.389 527.184 13 14 49 1 109.865 313.800 14 1 41 1 108.937 313.800 14 1 40 1 115.388 313.800 14 3 53 1 109.677 292.880 14 3 15 1 114.663 418.400 14 13 48 1 106.440 313.800 14 13 16 1 110.286 527.184 15 3 53 1 107.158 292.880 16 4 17 1 120.029 694.544 16 13 48 1 105.861 292.880 18 27 26 1 123.466 527.184 18 27 28 1 118.106 527.184 18 23 22 1 120.580 527.184 18 23 36 1 119.909 292.880 18 19 33 1 119.574 292.880 18 19 20 1 120.766 527.184 19 18 27 1 119.744 527.184 19 18 23 1 118.742 527.184 19 20 34 1 118.344 292.880 19 20 21 1 120.650 527.184 20 19 33 1 119.458 292.880 20 21 22 1 118.204 527.184 21 12 47 1 104.259 292.880 21 20 34 1 120.894 292.880 21 22 35 1 122.009 292.880 21 22 23 1 120.870 527.184 22 23 36 1 119.467 292.880 23 18 27 1 121.319 527.184 23 22 35 1 117.090 292.880 24 29 28 1 120.250 527.184 24 25 37 1 119.652 292.880 24 25 26 1 121.300 527.184 25 24 29 1 117.945 527.184 25 26 38 1 119.756 292.880 25 26 27 1 120.428 527.184 26 25 37 1 119.045 292.880 26 27 28 1 118.420 527.184 27 26 38 1 119.795 292.880 27 28 39 1 119.659 292.880 27 28 29 1 121.562 527.184 29 28 39 1 118.723 292.880 30 17 32 1 107.777 276.144 30 17 31 1 108.073 276.144 31 17 32 1 108.711 276.144 40 1 41 1 105.541 276.144 42 5 43 1 107.219 276.144 45 10 46 1 105.479 276.144 50 15 52 1 107.489 276.144 50 15 51 1 108.190 276.144 51 15 52 1 107.255 276.144 [ dihedrals ] 41 1 14 3 3 40 1 14 3 3 5 1 14 3 3 41 1 14 13 3 40 1 14 13 3 5 1 14 13 3 41 1 14 49 3 40 1 14 49 3 5 1 14 49 3 41 1 5 43 3 40 1 5 43 3 14 1 5 43 3 41 1 5 42 3 40 1 5 42 3 14 1 5 42 3 41 1 5 8 3 40 1 5 8 3 14 1 5 8 3 53 3 15 52 3 14 3 15 52 3 8 3 15 52 3 53 3 15 51 3 14 3 15 51 3 8 3 15 51 3 53 3 15 50 3 14 3 15 50 3 8 3 15 50 3 53 3 14 1 3 15 3 14 1 3 8 3 14 1 3 53 3 14 13 3 15 3 14 13 3 8 3 14 13 3 53 3 14 49 3 15 3 14 49 3 8 3 14 49 3 53 3 8 5 3 15 3 8 5 3 14 3 8 5 3 53 3 8 44 3 15 3 8 44 3 14 3 8 44 3 53 3 8 10 3 15 3 8 10 3 14 3 8 10 3 16 4 17 32 3 16 4 17 31 3 16 4 17 30 3 17 4 16 7 3 17 4 16 13 3 1 5 8 3 3 43 5 8 3 3 42 5 8 3 3 1 5 8 44 3 43 5 8 44 3 42 5 8 44 3 1 5 8 10 3 43 5 8 10 3 42 5 8 10 3 9 6 24 29 3 9 6 24 25 3 24 6 9 11 3 3 8 10 46 3 5 8 10 46 3 44 8 10 46 3 3 8 10 45 3 5 8 10 45 3 44 8 10 45 3 3 8 10 12 3 5 8 10 12 3 44 8 10 12 3 8 10 12 47 3 46 10 12 47 3 45 10 12 47 3 8 10 12 21 3 46 10 12 21 3 45 10 12 21 3 8 10 12 13 3 46 10 12 13 3 45 10 12 13 3 10 12 21 20 3 47 12 21 20 3 13 12 21 20 3 10 12 21 22 3 47 12 21 22 3 13 12 21 22 3 10 12 13 48 3 47 12 13 48 3 21 12 13 48 3 10 12 13 16 3 47 12 13 16 3 21 12 13 16 3 10 12 13 14 3 47 12 13 14 3 21 12 13 14 3 12 13 16 4 3 48 13 16 4 3 14 13 16 4 3 12 13 16 7 3 48 13 16 7 3 14 13 16 7 3 12 13 14 1 3 48 13 14 1 3 16 13 14 1 3 12 13 14 3 3 48 13 14 3 3 16 13 14 3 3 12 13 14 49 3 48 13 14 49 3 16 13 14 49 3 23 18 27 26 3 19 18 27 26 3 23 18 27 28 3 19 18 27 28 3 27 18 23 22 3 19 18 23 22 3 27 18 23 36 3 19 18 23 36 3 27 18 19 33 3 23 18 19 33 3 27 18 19 20 3 23 18 19 20 3 18 19 20 34 3 33 19 20 34 3 18 19 20 21 3 33 19 20 21 3 19 20 21 12 3 34 20 21 12 3 19 20 21 22 3 34 20 21 22 3 12 21 22 35 3 20 21 22 35 3 12 21 22 23 3 20 21 22 23 3 21 22 23 18 3 35 22 23 18 3 21 22 23 36 3 35 22 23 36 3 6 24 29 2 3 25 24 29 2 3 6 24 29 28 3 25 24 29 28 3 6 24 25 37 3 29 24 25 37 3 6 24 25 26 3 29 24 25 26 3 24 25 26 38 3 37 25 26 38 3 24 25 26 27 3 37 25 26 27 3 25 26 27 18 3 38 26 27 18 3 25 26 27 28 3 38 26 27 28 3 18 27 28 39 3 26 27 28 39 3 18 27 28 29 3 26 27 28 29 3 27 28 29 2 3 39 28 29 2 3 27 28 29 24 3 39 28 29 24 3 [ dihedrals ] 4 7 16 0 1 improper_O_C_X_Y 18 33 19 20 1 improper_Z_CA_X_Y 19 34 20 21 1 improper_Z_CA_X_Y 12 20 21 22 1 improper_Z_CA_X_Y 21 35 22 23 1 improper_Z_CA_X_Y 18 22 23 36 1 improper_Z_CA_X_Y 6 29 24 25 1 improper_Z_CA_X_Y 24 37 25 26 1 improper_Z_CA_X_Y 25 38 26 27 1 improper_Z_CA_X_Y 27 39 28 29 1 improper_Z_CA_X_Y 2 24 29 28 1 improper_Z_CA_X_Y [ pairs ] 3 41 1 3 40 1 3 5 1 13 41 1 13 40 1 13 5 1 49 41 1 49 40 1 49 5 1 43 41 1 43 40 1 43 14 1 42 41 1 42 40 1 42 14 1 8 41 1 8 40 1 8 14 1 52 53 1 52 14 1 52 8 1 51 53 1 51 14 1 51 8 1 50 53 1 50 14 1 50 8 1 1 53 1 1 15 1 1 8 1 13 53 1 13 15 1 13 8 1 49 53 1 49 15 1 49 8 1 5 53 1 5 15 1 5 14 1 44 53 1 44 15 1 44 14 1 10 53 1 10 15 1 10 14 1 32 16 1 31 16 1 30 16 1 7 17 1 13 17 1 3 1 1 3 43 1 3 42 1 44 1 1 44 43 1 44 42 1 10 1 1 10 43 1 10 42 1 29 9 1 25 9 1 11 24 1 46 3 1 46 5 1 46 44 1 45 3 1 45 5 1 45 44 1 12 3 1 12 5 1 12 44 1 47 8 1 47 46 1 47 45 1 21 8 1 21 46 1 21 45 1 13 8 1 13 46 1 13 45 1 20 10 1 20 47 1 20 13 1 22 10 1 22 47 1 22 13 1 48 10 1 48 47 1 48 21 1 16 10 1 16 47 1 16 21 1 14 10 1 14 47 1 14 21 1 4 12 1 4 48 1 4 14 1 7 12 1 7 48 1 7 14 1 1 12 1 1 48 1 1 16 1 3 12 1 3 48 1 3 16 1 49 12 1 49 48 1 49 16 1 26 23 1 26 19 1 28 23 1 28 19 1 22 27 1 22 19 1 36 27 1 36 19 1 33 27 1 33 23 1 20 27 1 20 23 1 34 18 1 34 33 1 21 18 1 21 33 1 12 19 1 12 34 1 22 19 1 22 34 1 35 12 1 35 20 1 23 12 1 23 20 1 18 21 1 18 35 1 36 21 1 36 35 1 2 6 1 2 25 1 28 6 1 28 25 1 37 6 1 37 29 1 26 6 1 26 29 1 38 24 1 38 37 1 27 24 1 27 37 1 18 25 1 18 38 1 28 25 1 28 38 1 39 18 1 39 26 1 29 18 1 29 26 1 2 27 1 2 39 1 24 27 1 24 39 1