alpha-, beta- and gamma-cyclodextrin structures.
The structures are compatible with AMBER and for use with the GLYCAM force field.
COMPND ALPHA-CYCLODEXTRIN | |
AUTHOR C STEINMANN | |
HETATM 1 C1 4GA A 1 28.280 -21.127 -15.760 1.00 0.00 C | |
HETATM 2 C2 4GA A 1 28.139 -22.325 -16.691 1.00 0.00 C | |
HETATM 3 C3 4GA A 1 28.865 -22.120 -18.030 1.00 0.00 C | |
HETATM 4 C4 4GA A 1 28.479 -20.772 -18.639 1.00 0.00 C | |
HETATM 5 C5 4GA A 1 28.518 -19.587 -17.669 1.00 0.00 C | |
HETATM 6 C6 4GA A 1 27.775 -18.357 -18.207 1.00 0.00 C | |
HETATM 7 O2 4GA A 1 28.599 -23.524 -16.095 1.00 0.00 O | |
HETATM 8 O3 4GA A 1 28.475 -23.162 -18.904 1.00 0.00 O | |
HETATM 9 O4 4GA A 1 29.441 -20.514 -19.641 1.00 0.00 O | |
HETATM 10 O5 4GA A 1 27.920 -19.928 -16.418 1.00 0.00 O | |
HETATM 11 O6 4GA A 1 28.640 -17.547 -18.971 1.00 0.00 O | |
HETATM 12 H1 4GA A 1 27.345 -21.278 -14.702 1.00 0.00 H | |
HETATM 13 H2 4GA A 1 27.066 -22.396 -16.872 1.00 0.00 H | |
HETATM 14 H3 4GA A 1 29.940 -22.184 -17.851 1.00 0.00 H | |
HETATM 15 H4 4GA A 1 27.454 -20.863 -18.993 1.00 0.00 H | |
HETATM 16 H5 4GA A 1 29.549 -19.286 -17.469 1.00 0.00 H | |
HETATM 17 H61 4GA A 1 26.922 -18.664 -18.812 1.00 0.00 H | |
HETATM 18 H62 4GA A 1 27.411 -17.763 -17.367 1.00 0.00 H | |
HETATM 19 H2O 4GA A 1 28.497 -24.227 -16.744 1.00 0.00 H | |
HETATM 20 H3O 4GA A 1 28.924 -23.037 -19.749 1.00 0.00 H | |
HETATM 21 H6O 4GA A 1 28.929 -18.056 -19.737 1.00 0.00 H | |
TER | |
HETATM 22 C1 4GA A 2 32.321 -20.364 -12.393 1.00 0.00 C | |
HETATM 23 C2 4GA A 2 31.727 -21.760 -12.531 1.00 0.00 C | |
HETATM 24 C3 4GA A 2 30.977 -21.954 -13.858 1.00 0.00 C | |
HETATM 25 C4 4GA A 2 29.996 -20.804 -14.084 1.00 0.00 C | |
HETATM 26 C5 4GA A 2 30.570 -19.405 -13.838 1.00 0.00 C | |
HETATM 27 C6 4GA A 2 29.480 -18.333 -13.704 1.00 0.00 C | |
HETATM 28 O2 4GA A 2 32.707 -22.774 -12.401 1.00 0.00 O | |
HETATM 29 O3 4GA A 2 30.264 -23.174 -13.784 1.00 0.00 O | |
HETATM 30 O4 4GA A 2 29.638 -20.867 -15.449 1.00 0.00 O | |
HETATM 31 O5 4GA A 2 31.344 -19.371 -12.639 1.00 0.00 O | |
HETATM 32 O6 4GA A 2 29.147 -17.800 -14.966 1.00 0.00 O | |
HETATM 33 H1 4GA A 2 32.718 -20.185 -11.042 1.00 0.00 H | |
HETATM 34 H2 4GA A 2 31.019 -21.831 -11.704 1.00 0.00 H | |
HETATM 35 H3 4GA A 2 31.712 -22.016 -14.663 1.00 0.00 H | |
HETATM 36 H4 4GA A 2 29.176 -20.941 -13.383 1.00 0.00 H | |
HETATM 37 H5 4GA A 2 31.224 -19.106 -14.660 1.00 0.00 H | |
HETATM 38 H61 4GA A 2 28.592 -18.754 -13.232 1.00 0.00 H | |
HETATM 39 H62 4GA A 2 29.852 -17.519 -13.081 1.00 0.00 H | |
HETATM 40 H2O 4GA A 2 32.265 -23.621 -12.514 1.00 0.00 H | |
HETATM 41 H3O 4GA A 2 29.787 -23.301 -14.614 1.00 0.00 H | |
HETATM 42 H6O 4GA A 2 28.781 -18.511 -15.506 1.00 0.00 H | |
TER | |
HETATM 43 C1 4GA A 3 37.079 -18.894 -14.248 1.00 0.00 C | |
HETATM 44 C2 4GA A 3 36.942 -20.249 -13.563 1.00 0.00 C | |
HETATM 45 C3 4GA A 3 35.493 -20.763 -13.560 1.00 0.00 C | |
HETATM 46 C4 4GA A 3 34.547 -19.675 -13.051 1.00 0.00 C | |
HETATM 47 C5 4GA A 3 34.765 -18.287 -13.661 1.00 0.00 C | |
HETATM 48 C6 4GA A 3 34.074 -17.174 -12.860 1.00 0.00 C | |
HETATM 49 O2 4GA A 3 37.780 -21.230 -14.145 1.00 0.00 O | |
HETATM 50 O3 4GA A 3 35.428 -21.884 -12.701 1.00 0.00 O | |
HETATM 51 O4 4GA A 3 33.250 -20.091 -13.429 1.00 0.00 O | |
HETATM 52 O5 4GA A 3 36.154 -17.964 -13.721 1.00 0.00 O | |
HETATM 53 O6 4GA A 3 32.751 -16.985 -13.310 1.00 0.00 O | |
HETATM 54 H1 4GA A 3 38.364 -18.373 -13.940 1.00 0.00 H | |
HETATM 55 H2 4GA A 3 37.259 -20.061 -12.537 1.00 0.00 H | |
HETATM 56 H3 4GA A 3 35.237 -21.073 -14.575 1.00 0.00 H | |
HETATM 57 H4 4GA A 3 34.711 -19.585 -11.980 1.00 0.00 H | |
HETATM 58 H5 4GA A 3 34.374 -18.247 -14.680 1.00 0.00 H | |
HETATM 59 H61 4GA A 3 34.074 -17.417 -11.798 1.00 0.00 H | |
HETATM 60 H62 4GA A 3 34.617 -16.239 -13.004 1.00 0.00 H | |
HETATM 61 H2O 4GA A 3 37.634 -22.055 -13.673 1.00 0.00 H | |
HETATM 62 H3O 4GA A 3 34.522 -22.215 -12.697 1.00 0.00 H | |
HETATM 63 H6O 4GA A 3 32.260 -17.799 -13.151 1.00 0.00 H | |
TER | |
HETATM 64 C1 4GA A 4 37.784 -18.191 -19.468 1.00 0.00 C | |
HETATM 65 C2 4GA A 4 38.551 -19.303 -18.762 1.00 0.00 C | |
HETATM 66 C3 4GA A 4 37.886 -19.734 -17.445 1.00 0.00 C | |
HETATM 67 C4 4GA A 4 37.574 -18.509 -16.586 1.00 0.00 C | |
HETATM 68 C5 4GA A 4 36.899 -17.352 -17.328 1.00 0.00 C | |
HETATM 69 C6 4GA A 4 36.947 -16.035 -16.541 1.00 0.00 C | |
HETATM 70 O2 4GA A 4 38.724 -20.442 -19.586 1.00 0.00 O | |
HETATM 71 O3 4GA A 4 38.787 -20.578 -16.755 1.00 0.00 O | |
HETATM 72 O4 4GA A 4 36.663 -18.953 -15.601 1.00 0.00 O | |
HETATM 73 O5 4GA A 4 37.527 -17.115 -18.588 1.00 0.00 O | |
HETATM 74 O6 4GA A 4 35.820 -15.915 -15.701 1.00 0.00 O | |
HETATM 75 H1 4GA A 4 38.617 -17.662 -20.489 1.00 0.00 H | |
HETATM 76 H2 4GA A 4 39.523 -18.859 -18.545 1.00 0.00 H | |
HETATM 77 H3 4GA A 4 36.980 -20.295 -17.685 1.00 0.00 H | |
HETATM 78 H4 4GA A 4 38.523 -18.137 -16.204 1.00 0.00 H | |
HETATM 79 H5 4GA A 4 35.849 -17.580 -17.522 1.00 0.00 H | |
HETATM 80 H61 4GA A 4 37.860 -15.980 -15.948 1.00 0.00 H | |
HETATM 81 H62 4GA A 4 36.936 -15.199 -17.241 1.00 0.00 H | |
HETATM 82 H2O 4GA A 4 39.193 -21.104 -19.068 1.00 0.00 H | |
HETATM 83 H3O 4GA A 4 38.376 -20.852 -15.925 1.00 0.00 H | |
HETATM 84 H6O 4GA A 4 35.847 -16.632 -15.057 1.00 0.00 H | |
TER | |
HETATM 85 C1 4GA A 5 33.745 -18.961 -22.835 1.00 0.00 C | |
HETATM 86 C2 4GA A 5 34.963 -19.872 -22.922 1.00 0.00 C | |
HETATM 87 C3 4GA A 5 35.774 -19.900 -21.617 1.00 0.00 C | |
HETATM 88 C4 4GA A 5 36.057 -18.476 -21.140 1.00 0.00 C | |
HETATM 89 C5 4GA A 5 34.848 -17.535 -21.156 1.00 0.00 C | |
HETATM 90 C6 4GA A 5 35.245 -16.057 -21.036 1.00 0.00 C | |
HETATM 91 O2 4GA A 5 34.616 -21.197 -23.280 1.00 0.00 O | |
HETATM 92 O3 4GA A 5 36.998 -20.562 -21.875 1.00 0.00 O | |
HETATM 93 O4 4GA A 5 36.465 -18.596 -19.793 1.00 0.00 O | |
HETATM 94 O5 4GA A 5 34.105 -17.676 -22.366 1.00 0.00 O | |
HETATM 95 O6 4GA A 5 35.308 -15.667 -19.682 1.00 0.00 O | |
HETATM 96 H1 4GA A 5 33.247 -18.764 -24.150 1.00 0.00 H | |
HETATM 97 H2 4GA A 5 35.570 -19.429 -23.713 1.00 0.00 H | |
HETATM 98 H3 4GA A 5 35.210 -20.466 -20.874 1.00 0.00 H | |
HETATM 99 H4 4GA A 5 36.801 -18.055 -21.813 1.00 0.00 H | |
HETATM 100 H5 4GA A 5 34.173 -17.761 -20.327 1.00 0.00 H | |
HETATM 101 H61 4GA A 5 36.207 -15.883 -21.518 1.00 0.00 H | |
HETATM 102 H62 4GA A 5 34.492 -15.443 -21.530 1.00 0.00 H | |
HETATM 103 H2O 4GA A 5 35.427 -21.714 -23.298 1.00 0.00 H | |
HETATM 104 H3O 4GA A 5 37.513 -20.583 -21.059 1.00 0.00 H | |
HETATM 105 H6O 4GA A 5 36.000 -16.183 -19.252 1.00 0.00 H | |
TER | |
HETATM 106 C1 4GA A 6 28.986 -20.430 -20.981 1.00 0.00 C | |
HETATM 107 C2 4GA A 6 29.749 -21.385 -21.890 1.00 0.00 C | |
HETATM 108 C3 4GA A 6 31.258 -21.096 -21.916 1.00 0.00 C | |
HETATM 109 C4 4GA A 6 31.508 -19.610 -22.174 1.00 0.00 C | |
HETATM 110 C5 4GA A 6 30.656 -18.653 -21.336 1.00 0.00 C | |
HETATM 111 C6 4GA A 6 30.657 -17.221 -21.888 1.00 0.00 C | |
HETATM 112 O2 4GA A 6 29.544 -22.740 -21.535 1.00 0.00 O | |
HETATM 113 O3 4GA A 6 31.833 -21.859 -22.960 1.00 0.00 O | |
HETATM 114 O4 4GA A 6 32.855 -19.381 -21.815 1.00 0.00 O | |
HETATM 115 O5 4GA A 6 29.296 -19.084 -21.287 1.00 0.00 O | |
HETATM 116 O6 4GA A 6 31.728 -16.480 -21.347 1.00 0.00 O | |
HETATM 117 H1 4GA A 6 27.600 -20.575 -21.252 1.00 0.00 H | |
HETATM 118 H2 4GA A 6 29.330 -21.201 -22.881 1.00 0.00 H | |
HETATM 119 H3 4GA A 6 31.685 -21.413 -20.963 1.00 0.00 H | |
HETATM 120 H4 4GA A 6 31.269 -19.422 -23.219 1.00 0.00 H | |
HETATM 121 H5 4GA A 6 31.024 -18.608 -20.308 1.00 0.00 H | |
HETATM 122 H61 4GA A 6 30.728 -17.235 -22.976 1.00 0.00 H | |
HETATM 123 H62 4GA A 6 29.727 -16.726 -21.605 1.00 0.00 H | |
HETATM 124 H2O 4GA A 6 30.058 -23.282 -22.141 1.00 0.00 H | |
HETATM 125 H3O 4GA A 6 32.782 -21.684 -22.979 1.00 0.00 H | |
HETATM 126 H6O 4GA A 6 32.553 -16.894 -21.630 1.00 0.00 H | |
TER | |
CONECT 1 2 10 30 12 | |
CONECT 2 1 3 7 13 | |
CONECT 3 2 4 8 14 | |
CONECT 4 3 5 9 15 | |
CONECT 5 4 6 10 16 | |
CONECT 6 5 11 17 18 | |
CONECT 7 2 19 | |
CONECT 8 3 20 | |
CONECT 9 4 106 | |
CONECT 10 1 5 | |
CONECT 11 6 21 | |
CONECT 12 1 | |
CONECT 13 2 | |
CONECT 14 3 | |
CONECT 15 4 | |
CONECT 16 5 | |
CONECT 17 6 | |
CONECT 18 6 | |
CONECT 19 7 | |
CONECT 20 8 | |
CONECT 21 11 | |
CONECT 22 23 31 51 33 | |
CONECT 23 22 24 28 34 | |
CONECT 24 23 25 29 35 | |
CONECT 25 24 26 30 36 | |
CONECT 26 25 27 31 37 | |
CONECT 27 26 32 38 39 | |
CONECT 28 23 40 | |
CONECT 29 24 41 | |
CONECT 30 1 25 | |
CONECT 31 22 26 | |
CONECT 32 27 42 | |
CONECT 33 22 | |
CONECT 34 23 | |
CONECT 35 24 | |
CONECT 36 25 | |
CONECT 37 26 | |
CONECT 38 27 | |
CONECT 39 27 | |
CONECT 40 28 | |
CONECT 41 29 | |
CONECT 42 32 | |
CONECT 43 44 52 72 54 | |
CONECT 44 43 45 49 55 | |
CONECT 45 44 46 50 56 | |
CONECT 46 45 47 51 57 | |
CONECT 47 46 48 52 58 | |
CONECT 48 47 53 59 60 | |
CONECT 49 44 61 | |
CONECT 50 45 62 | |
CONECT 51 22 46 | |
CONECT 52 43 47 | |
CONECT 53 48 63 | |
CONECT 54 43 | |
CONECT 55 44 | |
CONECT 56 45 | |
CONECT 57 46 | |
CONECT 58 47 | |
CONECT 59 48 | |
CONECT 60 48 | |
CONECT 61 49 | |
CONECT 62 50 | |
CONECT 63 53 | |
CONECT 64 65 73 93 75 | |
CONECT 65 64 66 70 76 | |
CONECT 66 65 67 71 77 | |
CONECT 67 66 68 78 72 | |
CONECT 68 67 69 73 79 | |
CONECT 69 68 74 80 81 | |
CONECT 70 65 82 | |
CONECT 71 66 83 | |
CONECT 72 43 67 | |
CONECT 73 64 68 | |
CONECT 74 69 84 | |
CONECT 75 64 | |
CONECT 76 65 | |
CONECT 77 66 | |
CONECT 78 67 | |
CONECT 79 68 | |
CONECT 80 69 | |
CONECT 81 69 | |
CONECT 82 70 | |
CONECT 83 71 | |
CONECT 84 74 | |
CONECT 85 86 94 114 96 | |
CONECT 86 85 87 91 97 | |
CONECT 87 86 88 92 98 | |
CONECT 88 87 89 93 99 | |
CONECT 89 88 90 94 100 | |
CONECT 90 89 95 101 102 | |
CONECT 91 86 103 | |
CONECT 92 87 104 | |
CONECT 93 64 88 | |
CONECT 94 85 89 | |
CONECT 95 90 105 | |
CONECT 96 85 | |
CONECT 97 86 | |
CONECT 98 87 | |
CONECT 99 88 | |
CONECT 100 89 | |
CONECT 101 90 | |
CONECT 102 90 | |
CONECT 103 91 | |
CONECT 104 92 | |
CONECT 105 95 | |
CONECT 106 9 107 115 117 | |
CONECT 107 106 108 112 118 | |
CONECT 108 107 109 113 119 | |
CONECT 109 108 110 114 120 | |
CONECT 110 109 111 115 121 | |
CONECT 111 110 116 122 123 | |
CONECT 112 107 124 | |
CONECT 113 108 125 | |
CONECT 114 85 109 | |
CONECT 115 106 110 | |
CONECT 116 111 126 | |
CONECT 117 106 | |
CONECT 118 107 | |
CONECT 119 108 | |
CONECT 120 109 | |
CONECT 121 110 | |
CONECT 122 111 | |
CONECT 123 111 | |
CONECT 124 112 | |
CONECT 125 113 | |
CONECT 126 116 | |
MASTER 0 0 0 0 0 0 0 0 126 0 126 0 | |
END |
COMPND BETA-CYCLODEXTRIN | |
AUTHOR C STEINMANN | |
HETATM 1 C1 4GA A 1 -21.820 -26.908 -10.281 1.00 0.00 C | |
HETATM 2 C2 4GA A 1 -22.054 -27.597 -8.942 1.00 0.00 C | |
HETATM 3 C3 4GA A 1 -23.516 -28.020 -8.732 1.00 0.00 C | |
HETATM 4 C4 4GA A 1 -24.432 -26.833 -9.018 1.00 0.00 C | |
HETATM 5 C5 4GA A 1 -24.166 -26.163 -10.367 1.00 0.00 C | |
HETATM 6 C6 4GA A 1 -24.907 -24.829 -10.540 1.00 0.00 C | |
HETATM 7 O2 4GA A 1 -21.217 -28.724 -8.762 1.00 0.00 O | |
HETATM 8 O3 4GA A 1 -23.659 -28.421 -7.383 1.00 0.00 O | |
HETATM 9 O4 4GA A 1 -25.752 -27.340 -9.036 1.00 0.00 O | |
HETATM 10 O5 4GA A 1 -22.774 -25.890 -10.517 1.00 0.00 O | |
HETATM 11 O6 4GA A 1 -26.155 -25.032 -11.162 1.00 0.00 O | |
HETATM 12 H1 4GA A 1 -20.565 -26.247 -10.207 1.00 0.00 H | |
HETATM 13 H2 4GA A 1 -21.794 -26.835 -8.207 1.00 0.00 H | |
HETATM 14 H3 4GA A 1 -23.737 -28.864 -9.388 1.00 0.00 H | |
HETATM 15 H4 4GA A 1 -24.235 -26.088 -8.251 1.00 0.00 H | |
HETATM 16 H5 4GA A 1 -24.468 -26.819 -11.186 1.00 0.00 H | |
HETATM 17 H61 4GA A 1 -25.045 -24.343 -9.574 1.00 0.00 H | |
HETATM 18 H62 4GA A 1 -24.317 -24.171 -11.178 1.00 0.00 H | |
HETATM 19 H2O 4GA A 1 -21.437 -29.115 -7.910 1.00 0.00 H | |
HETATM 20 H3O 4GA A 1 -24.587 -28.636 -7.223 1.00 0.00 H | |
HETATM 21 H6O 4GA A 1 -26.707 -25.549 -10.566 1.00 0.00 H | |
TER | |
HETATM 22 C1 4GA A 2 -20.294 -29.190 -14.835 1.00 0.00 C | |
HETATM 23 C2 4GA A 2 -19.726 -29.686 -13.510 1.00 0.00 C | |
HETATM 24 C3 4GA A 2 -20.651 -29.397 -12.317 1.00 0.00 C | |
HETATM 25 C4 4GA A 2 -21.061 -27.926 -12.338 1.00 0.00 C | |
HETATM 26 C5 4GA A 2 -21.621 -27.465 -13.684 1.00 0.00 C | |
HETATM 27 C6 4GA A 2 -21.795 -25.942 -13.781 1.00 0.00 C | |
HETATM 28 O2 4GA A 2 -19.423 -31.068 -13.537 1.00 0.00 O | |
HETATM 29 O3 4GA A 2 -19.927 -29.675 -11.133 1.00 0.00 O | |
HETATM 30 O4 4GA A 2 -22.080 -27.781 -11.368 1.00 0.00 O | |
HETATM 31 O5 4GA A 2 -20.746 -27.853 -14.742 1.00 0.00 O | |
HETATM 32 O6 4GA A 2 -23.102 -25.569 -13.407 1.00 0.00 O | |
HETATM 33 H1 4GA A 2 -19.229 -29.170 -15.774 1.00 0.00 H | |
HETATM 34 H2 4GA A 2 -18.803 -29.116 -13.393 1.00 0.00 H | |
HETATM 35 H3 4GA A 2 -21.519 -30.056 -12.376 1.00 0.00 H | |
HETATM 36 H4 4GA A 2 -20.162 -27.343 -12.152 1.00 0.00 H | |
HETATM 37 H5 4GA A 2 -22.594 -27.922 -13.871 1.00 0.00 H | |
HETATM 38 H61 4GA A 2 -21.066 -25.433 -13.151 1.00 0.00 H | |
HETATM 39 H62 4GA A 2 -21.640 -25.627 -14.814 1.00 0.00 H | |
HETATM 40 H2O 4GA A 2 -19.084 -31.308 -12.669 1.00 0.00 H | |
HETATM 41 H3O 4GA A 2 -20.480 -29.449 -10.376 1.00 0.00 H | |
HETATM 42 H6O 4GA A 2 -23.217 -25.776 -12.474 1.00 0.00 H | |
TER | |
HETATM 43 C1 4GA A 3 -23.229 -31.965 -18.295 1.00 0.00 C | |
HETATM 44 C2 4GA A 3 -22.097 -32.650 -17.538 1.00 0.00 C | |
HETATM 45 C3 4GA A 3 -21.761 -31.961 -16.206 1.00 0.00 C | |
HETATM 46 C4 4GA A 3 -21.570 -30.465 -16.445 1.00 0.00 C | |
HETATM 47 C5 4GA A 3 -22.723 -29.813 -17.210 1.00 0.00 C | |
HETATM 48 C6 4GA A 3 -22.416 -28.379 -17.664 1.00 0.00 C | |
HETATM 49 O2 4GA A 3 -22.362 -34.019 -17.294 1.00 0.00 O | |
HETATM 50 O3 4GA A 3 -20.560 -32.526 -15.718 1.00 0.00 O | |
HETATM 51 O4 4GA A 3 -21.498 -29.863 -15.167 1.00 0.00 O | |
HETATM 52 O5 4GA A 3 -23.028 -30.568 -18.382 1.00 0.00 O | |
HETATM 53 O6 4GA A 3 -22.877 -27.448 -16.710 1.00 0.00 O | |
HETATM 54 H1 4GA A 3 -23.197 -32.441 -19.632 1.00 0.00 H | |
HETATM 55 H2 4GA A 3 -21.243 -32.562 -18.210 1.00 0.00 H | |
HETATM 56 H3 4GA A 3 -22.569 -32.152 -15.497 1.00 0.00 H | |
HETATM 57 H4 4GA A 3 -20.679 -30.352 -17.058 1.00 0.00 H | |
HETATM 58 H5 4GA A 3 -23.621 -29.780 -16.591 1.00 0.00 H | |
HETATM 59 H61 4GA A 3 -21.346 -28.250 -17.826 1.00 0.00 H | |
HETATM 60 H62 4GA A 3 -22.935 -28.180 -18.603 1.00 0.00 H | |
HETATM 61 H2O 4GA A 3 -21.616 -34.377 -16.804 1.00 0.00 H | |
HETATM 62 H3O 4GA A 3 -20.306 -32.061 -14.911 1.00 0.00 H | |
HETATM 63 H6O 4GA A 3 -22.367 -27.570 -15.902 1.00 0.00 H | |
TER | |
HETATM 64 C1 4GA A 4 -28.409 -33.146 -18.049 1.00 0.00 C | |
HETATM 65 C2 4GA A 4 -27.371 -34.260 -17.982 1.00 0.00 C | |
HETATM 66 C3 4GA A 4 -26.006 -33.781 -17.463 1.00 0.00 C | |
HETATM 67 C4 4GA A 4 -25.576 -32.539 -18.240 1.00 0.00 C | |
HETATM 68 C5 4GA A 4 -26.644 -31.445 -18.288 1.00 0.00 C | |
HETATM 69 C6 4GA A 4 -26.310 -30.312 -19.269 1.00 0.00 C | |
HETATM 70 O2 4GA A 4 -27.803 -35.354 -17.195 1.00 0.00 O | |
HETATM 71 O3 4GA A 4 -25.075 -34.824 -17.676 1.00 0.00 O | |
HETATM 72 O4 4GA A 4 -24.446 -32.019 -17.568 1.00 0.00 O | |
HETATM 73 O5 4GA A 4 -27.897 -31.995 -18.692 1.00 0.00 O | |
HETATM 74 O6 4GA A 4 -25.629 -29.269 -18.610 1.00 0.00 O | |
HETATM 75 H1 4GA A 4 -29.473 -33.602 -18.871 1.00 0.00 H | |
HETATM 76 H2 4GA A 4 -27.266 -34.582 -19.019 1.00 0.00 H | |
HETATM 77 H3 4GA A 4 -26.088 -33.577 -16.394 1.00 0.00 H | |
HETATM 78 H4 4GA A 4 -25.399 -32.853 -19.266 1.00 0.00 H | |
HETATM 79 H5 4GA A 4 -26.779 -30.999 -17.300 1.00 0.00 H | |
HETATM 80 H61 4GA A 4 -25.707 -30.689 -20.095 1.00 0.00 H | |
HETATM 81 H62 4GA A 4 -27.236 -29.903 -19.675 1.00 0.00 H | |
HETATM 82 H2O 4GA A 4 -27.091 -36.001 -17.182 1.00 0.00 H | |
HETATM 83 H3O 4GA A 4 -24.201 -34.516 -17.406 1.00 0.00 H | |
HETATM 84 H6O 4GA A 4 -24.776 -29.607 -18.317 1.00 0.00 H | |
TER | |
HETATM 85 C1 4GA A 5 -31.916 -31.832 -14.279 1.00 0.00 C | |
HETATM 86 C2 4GA A 5 -31.579 -33.302 -14.522 1.00 0.00 C | |
HETATM 87 C3 4GA A 5 -30.188 -33.488 -15.148 1.00 0.00 C | |
HETATM 88 C4 4GA A 5 -30.060 -32.589 -16.375 1.00 0.00 C | |
HETATM 89 C5 4GA A 5 -30.433 -31.130 -16.107 1.00 0.00 C | |
HETATM 90 C6 4GA A 5 -30.548 -30.289 -17.387 1.00 0.00 C | |
HETATM 91 O2 4GA A 5 -31.656 -34.071 -13.336 1.00 0.00 O | |
HETATM 92 O3 4GA A 5 -30.068 -34.844 -15.533 1.00 0.00 O | |
HETATM 93 O4 4GA A 5 -28.700 -32.630 -16.761 1.00 0.00 O | |
HETATM 94 O5 4GA A 5 -31.693 -31.054 -15.444 1.00 0.00 O | |
HETATM 95 O6 4GA A 5 -29.323 -29.654 -17.675 1.00 0.00 O | |
HETATM 96 H1 4GA A 5 -33.303 -31.732 -13.987 1.00 0.00 H | |
HETATM 97 H2 4GA A 5 -32.337 -33.649 -15.226 1.00 0.00 H | |
HETATM 98 H3 4GA A 5 -29.430 -33.253 -14.398 1.00 0.00 H | |
HETATM 99 H4 4GA A 5 -30.762 -32.963 -17.116 1.00 0.00 H | |
HETATM 100 H5 4GA A 5 -29.688 -30.656 -15.465 1.00 0.00 H | |
HETATM 101 H61 4GA A 5 -30.850 -30.913 -18.228 1.00 0.00 H | |
HETATM 102 H62 4GA A 5 -31.302 -29.515 -17.241 1.00 0.00 H | |
HETATM 103 H2O 4GA A 5 -31.395 -34.970 -13.558 1.00 0.00 H | |
HETATM 104 H3O 4GA A 5 -29.217 -34.964 -15.974 1.00 0.00 H | |
HETATM 105 H6O 4GA A 5 -28.674 -30.335 -17.881 1.00 0.00 H | |
TER | |
HETATM 106 C1 4GA A 6 -31.158 -29.029 -9.845 1.00 0.00 C | |
HETATM 107 C2 4GA A 6 -31.556 -30.497 -9.756 1.00 0.00 C | |
HETATM 108 C3 4GA A 6 -31.165 -31.302 -11.005 1.00 0.00 C | |
HETATM 109 C4 4GA A 6 -31.630 -30.580 -12.270 1.00 0.00 C | |
HETATM 110 C5 4GA A 6 -31.242 -29.099 -12.305 1.00 0.00 C | |
HETATM 111 C6 4GA A 6 -31.949 -28.311 -13.417 1.00 0.00 C | |
HETATM 112 O2 4GA A 6 -31.020 -31.136 -8.612 1.00 0.00 O | |
HETATM 113 O3 4GA A 6 -31.790 -32.568 -10.915 1.00 0.00 O | |
HETATM 114 O4 4GA A 6 -31.014 -31.227 -13.364 1.00 0.00 O | |
HETATM 115 O5 4GA A 6 -31.558 -28.453 -11.073 1.00 0.00 O | |
HETATM 116 O6 4GA A 6 -31.184 -28.330 -14.601 1.00 0.00 O | |
HETATM 117 H1 4GA A 6 -31.880 -28.330 -8.842 1.00 0.00 H | |
HETATM 118 H2 4GA A 6 -32.644 -30.468 -9.677 1.00 0.00 H | |
HETATM 119 H3 4GA A 6 -30.080 -31.431 -11.015 1.00 0.00 H | |
HETATM 120 H4 4GA A 6 -32.717 -30.648 -12.319 1.00 0.00 H | |
HETATM 121 H5 4GA A 6 -30.165 -29.007 -12.464 1.00 0.00 H | |
HETATM 122 H61 4GA A 6 -32.939 -28.726 -13.606 1.00 0.00 H | |
HETATM 123 H62 4GA A 6 -32.061 -27.272 -13.104 1.00 0.00 H | |
HETATM 124 H2O 4GA A 6 -31.292 -32.058 -8.642 1.00 0.00 H | |
HETATM 125 H3O 4GA A 6 -31.593 -33.067 -11.718 1.00 0.00 H | |
HETATM 126 H6O 4GA A 6 -31.143 -29.240 -14.914 1.00 0.00 H | |
TER | |
HETATM 127 C1 4GA A 7 -26.653 -26.834 -8.063 1.00 0.00 C | |
HETATM 128 C2 4GA A 7 -27.315 -27.959 -7.276 1.00 0.00 C | |
HETATM 129 C3 4GA A 7 -28.192 -28.869 -8.151 1.00 0.00 C | |
HETATM 130 C4 4GA A 7 -29.144 -28.010 -8.979 1.00 0.00 C | |
HETATM 131 C5 4GA A 7 -28.446 -26.888 -9.750 1.00 0.00 C | |
HETATM 132 C6 4GA A 7 -29.423 -25.879 -10.370 1.00 0.00 C | |
HETATM 133 O2 4GA A 7 -26.377 -28.757 -6.579 1.00 0.00 O | |
HETATM 134 O3 4GA A 7 -28.932 -29.713 -7.290 1.00 0.00 O | |
HETATM 135 O4 4GA A 7 -29.749 -28.875 -9.919 1.00 0.00 O | |
HETATM 136 O5 4GA A 7 -27.583 -26.154 -8.884 1.00 0.00 O | |
HETATM 137 O6 4GA A 7 -29.756 -26.256 -11.687 1.00 0.00 O | |
HETATM 138 H1 4GA A 7 -26.194 -25.872 -7.126 1.00 0.00 H | |
HETATM 139 H2 4GA A 7 -27.949 -27.437 -6.558 1.00 0.00 H | |
HETATM 140 H3 4GA A 7 -27.544 -29.475 -8.788 1.00 0.00 H | |
HETATM 141 H4 4GA A 7 -29.830 -27.535 -8.282 1.00 0.00 H | |
HETATM 142 H5 4GA A 7 -27.838 -27.300 -10.558 1.00 0.00 H | |
HETATM 143 H61 4GA A 7 -30.326 -25.802 -9.764 1.00 0.00 H | |
HETATM 144 H62 4GA A 7 -28.949 -24.898 -10.412 1.00 0.00 H | |
HETATM 145 H2O 4GA A 7 -26.867 -29.454 -6.131 1.00 0.00 H | |
HETATM 146 H3O 4GA A 7 -29.534 -30.246 -7.825 1.00 0.00 H | |
HETATM 147 H6O 4GA A 7 -30.238 -27.089 -11.645 1.00 0.00 H | |
TER | |
CONECT 1 2 10 30 12 | |
CONECT 2 1 3 7 13 | |
CONECT 3 2 4 8 14 | |
CONECT 4 3 5 9 15 | |
CONECT 5 4 6 10 16 | |
CONECT 6 5 11 17 18 | |
CONECT 7 2 19 | |
CONECT 8 3 20 | |
CONECT 9 4 127 | |
CONECT 10 1 5 | |
CONECT 11 6 21 | |
CONECT 12 1 | |
CONECT 13 2 | |
CONECT 14 3 | |
CONECT 15 4 | |
CONECT 16 5 | |
CONECT 17 6 | |
CONECT 18 6 | |
CONECT 19 7 | |
CONECT 20 8 | |
CONECT 21 11 | |
CONECT 22 23 31 51 33 | |
CONECT 23 22 24 28 34 | |
CONECT 24 23 25 29 35 | |
CONECT 25 24 26 30 36 | |
CONECT 26 25 27 31 37 | |
CONECT 27 26 32 38 39 | |
CONECT 28 23 40 | |
CONECT 29 24 41 | |
CONECT 30 1 25 | |
CONECT 31 22 26 | |
CONECT 32 27 42 | |
CONECT 33 22 | |
CONECT 34 23 | |
CONECT 35 24 | |
CONECT 36 25 | |
CONECT 37 26 | |
CONECT 38 27 | |
CONECT 39 27 | |
CONECT 40 28 | |
CONECT 41 29 | |
CONECT 42 32 | |
CONECT 43 44 52 72 54 | |
CONECT 44 43 45 49 55 | |
CONECT 45 44 46 50 56 | |
CONECT 46 45 47 51 57 | |
CONECT 47 46 48 52 58 | |
CONECT 48 47 53 59 60 | |
CONECT 49 44 61 | |
CONECT 50 45 62 | |
CONECT 51 22 46 | |
CONECT 52 43 47 | |
CONECT 53 48 63 | |
CONECT 54 43 | |
CONECT 55 44 | |
CONECT 56 45 | |
CONECT 57 46 | |
CONECT 58 47 | |
CONECT 59 48 | |
CONECT 60 48 | |
CONECT 61 49 | |
CONECT 62 50 | |
CONECT 63 53 | |
CONECT 64 65 73 93 75 | |
CONECT 65 64 66 70 76 | |
CONECT 66 65 67 71 77 | |
CONECT 67 66 68 72 78 | |
CONECT 68 67 69 73 79 | |
CONECT 69 68 74 80 81 | |
CONECT 70 65 82 | |
CONECT 71 66 83 | |
CONECT 72 43 67 | |
CONECT 73 64 68 | |
CONECT 74 69 84 | |
CONECT 75 64 | |
CONECT 76 65 | |
CONECT 77 66 | |
CONECT 78 67 | |
CONECT 79 68 | |
CONECT 80 69 | |
CONECT 81 69 | |
CONECT 82 70 | |
CONECT 83 71 | |
CONECT 84 74 | |
CONECT 85 86 94 114 96 | |
CONECT 86 85 87 91 97 | |
CONECT 87 86 88 92 98 | |
CONECT 88 87 89 93 99 | |
CONECT 89 88 90 94 100 | |
CONECT 90 89 95 101 102 | |
CONECT 91 86 103 | |
CONECT 92 87 104 | |
CONECT 93 64 88 | |
CONECT 94 85 89 | |
CONECT 95 90 105 | |
CONECT 96 85 | |
CONECT 97 86 | |
CONECT 98 87 | |
CONECT 99 88 | |
CONECT 100 89 | |
CONECT 101 90 | |
CONECT 102 90 | |
CONECT 103 91 | |
CONECT 104 92 | |
CONECT 105 95 | |
CONECT 106 107 115 135 117 | |
CONECT 107 106 108 112 118 | |
CONECT 108 107 109 113 119 | |
CONECT 109 108 110 114 120 | |
CONECT 110 109 111 115 121 | |
CONECT 111 110 116 122 123 | |
CONECT 112 107 124 | |
CONECT 113 108 125 | |
CONECT 114 85 109 | |
CONECT 115 106 110 | |
CONECT 116 111 126 | |
CONECT 117 106 | |
CONECT 118 107 | |
CONECT 119 108 | |
CONECT 120 109 | |
CONECT 121 110 | |
CONECT 122 111 | |
CONECT 123 111 | |
CONECT 124 112 | |
CONECT 125 113 | |
CONECT 126 116 | |
CONECT 127 9 128 136 138 | |
CONECT 128 127 129 133 139 | |
CONECT 129 128 130 134 140 | |
CONECT 130 129 131 135 141 | |
CONECT 131 130 132 136 142 | |
CONECT 132 131 137 143 144 | |
CONECT 133 128 145 | |
CONECT 134 129 146 | |
CONECT 135 106 130 | |
CONECT 136 127 131 | |
CONECT 137 132 147 | |
CONECT 138 127 | |
CONECT 139 128 | |
CONECT 140 129 | |
CONECT 141 130 | |
CONECT 142 131 | |
CONECT 143 132 | |
CONECT 144 132 | |
CONECT 145 133 | |
CONECT 146 134 | |
CONECT 147 137 | |
MASTER 0 0 0 0 0 0 0 0 147 0 147 0 | |
END |
COMPND GAMMA-CYCLODEXTRIN | |
AUTHOR C STEINMANN | |
HETATM 1 C1 4GA A 1 13.296 95.819 44.817 1.00 0.00 C | |
HETATM 2 C2 4GA A 1 13.679 94.604 45.627 1.00 0.00 C | |
HETATM 3 C3 4GA A 1 15.118 94.694 46.159 1.00 0.00 C | |
HETATM 4 C4 4GA A 1 16.031 94.918 44.929 1.00 0.00 C | |
HETATM 5 C5 4GA A 1 15.619 96.194 44.162 1.00 0.00 C | |
HETATM 6 C6 4GA A 1 16.401 96.441 42.860 1.00 0.00 C | |
HETATM 7 O2 4GA A 1 12.779 94.367 46.690 1.00 0.00 O | |
HETATM 8 O3 4GA A 1 15.434 93.480 46.815 1.00 0.00 O | |
HETATM 9 O4 4GA A 1 17.353 95.117 45.408 1.00 0.00 O | |
HETATM 10 O5 4GA A 1 14.238 96.092 43.804 1.00 0.00 O | |
HETATM 11 O6 4GA A 1 17.563 97.193 43.122 1.00 0.00 O | |
HETATM 12 H1 4GA A 1 12.316 95.654 44.367 1.00 0.00 H | |
HETATM 13 H2 4GA A 1 13.615 93.770 44.928 1.00 0.00 H | |
HETATM 14 H3 4GA A 1 15.179 95.509 46.882 1.00 0.00 H | |
HETATM 15 H4 4GA A 1 15.958 94.058 44.261 1.00 0.00 H | |
HETATM 16 H5 4GA A 1 15.742 97.086 44.779 1.00 0.00 H | |
HETATM 17 H61 4GA A 1 16.669 95.500 42.380 1.00 0.00 H | |
HETATM 18 H62 4GA A 1 15.778 97.013 42.172 1.00 0.00 H | |
HETATM 19 H2O 4GA A 1 13.116 93.618 47.191 1.00 0.00 H | |
HETATM 20 H3O 4GA A 1 16.385 93.454 46.975 1.00 0.00 H | |
HETATM 21 H6O 4GA A 1 18.148 96.650 43.660 1.00 0.00 H | |
TER | |
HETATM 22 C1 4GA A 2 18.324 94.180 44.971 1.00 0.00 C | |
HETATM 23 C2 4GA A 2 19.047 93.511 46.115 1.00 0.00 C | |
HETATM 24 C3 4GA A 2 19.837 94.516 46.968 1.00 0.00 C | |
HETATM 25 C4 4GA A 2 20.785 95.267 46.002 1.00 0.00 C | |
HETATM 26 C5 4GA A 2 19.986 95.969 44.881 1.00 0.00 C | |
HETATM 27 C6 4GA A 2 20.850 96.658 43.812 1.00 0.00 C | |
HETATM 28 O2 4GA A 2 18.173 92.760 46.931 1.00 0.00 O | |
HETATM 29 O3 4GA A 2 20.567 93.801 47.948 1.00 0.00 O | |
HETATM 30 O4 4GA A 2 21.446 96.277 46.751 1.00 0.00 O | |
HETATM 31 O5 4GA A 2 19.187 94.993 44.207 1.00 0.00 O | |
HETATM 32 O6 4GA A 2 21.125 97.988 44.186 1.00 0.00 O | |
HETATM 33 H1 4GA A 2 17.882 93.416 44.330 1.00 0.00 H | |
HETATM 34 H2 4GA A 2 19.750 92.826 45.639 1.00 0.00 H | |
HETATM 35 H3 4GA A 2 19.134 95.182 47.471 1.00 0.00 H | |
HETATM 36 H4 4GA A 2 21.481 94.540 45.580 1.00 0.00 H | |
HETATM 37 H5 4GA A 2 19.317 96.730 45.287 1.00 0.00 H | |
HETATM 38 H61 4GA A 2 21.782 96.110 43.670 1.00 0.00 H | |
HETATM 39 H62 4GA A 2 20.301 96.681 42.869 1.00 0.00 H | |
HETATM 40 H2O 4GA A 2 18.691 92.413 47.664 1.00 0.00 H | |
HETATM 41 H3O 4GA A 2 21.210 94.398 48.351 1.00 0.00 H | |
HETATM 42 H6O 4GA A 2 21.678 97.963 44.974 1.00 0.00 H | |
TER | |
HETATM 43 C1 4GA A 3 22.860 96.186 46.809 1.00 0.00 C | |
HETATM 44 C2 4GA A 3 23.385 96.154 48.224 1.00 0.00 C | |
HETATM 45 C3 4GA A 3 23.045 97.438 48.997 1.00 0.00 C | |
HETATM 46 C4 4GA A 3 23.606 98.617 48.165 1.00 0.00 C | |
HETATM 47 C5 4GA A 3 23.002 98.625 46.743 1.00 0.00 C | |
HETATM 48 C6 4GA A 3 23.582 99.697 45.805 1.00 0.00 C | |
HETATM 49 O2 4GA A 3 22.928 95.022 48.935 1.00 0.00 O | |
HETATM 50 O3 4GA A 3 23.659 97.373 50.271 1.00 0.00 O | |
HETATM 51 O4 4GA A 3 23.203 99.820 48.805 1.00 0.00 O | |
HETATM 52 O5 4GA A 3 23.253 97.358 46.129 1.00 0.00 O | |
HETATM 53 O6 4GA A 3 22.860 100.900 45.928 1.00 0.00 O | |
HETATM 54 H1 4GA A 3 23.227 95.312 46.271 1.00 0.00 H | |
HETATM 55 H2 4GA A 3 24.468 96.083 48.119 1.00 0.00 H | |
HETATM 56 H3 4GA A 3 21.963 97.495 49.131 1.00 0.00 H | |
HETATM 57 H4 4GA A 3 24.691 98.530 48.094 1.00 0.00 H | |
HETATM 58 H5 4GA A 3 21.922 98.779 46.769 1.00 0.00 H | |
HETATM 59 H61 4GA A 3 24.636 99.874 46.018 1.00 0.00 H | |
HETATM 60 H62 4GA A 3 23.494 99.355 44.773 1.00 0.00 H | |
HETATM 61 H2O 4GA A 3 23.256 95.096 49.836 1.00 0.00 H | |
HETATM 62 H3O 4GA A 3 23.619 98.247 50.678 1.00 0.00 H | |
HETATM 63 H6O 4GA A 3 23.009 101.241 46.816 1.00 0.00 H | |
TER | |
HETATM 64 C1 4GA A 4 24.248 100.669 49.253 1.00 0.00 C | |
HETATM 65 C2 4GA A 4 24.147 100.992 50.724 1.00 0.00 C | |
HETATM 66 C3 4GA A 4 22.857 101.756 51.063 1.00 0.00 C | |
HETATM 67 C4 4GA A 4 22.837 103.012 50.159 1.00 0.00 C | |
HETATM 68 C5 4GA A 4 22.894 102.617 48.667 1.00 0.00 C | |
HETATM 69 C6 4GA A 4 22.981 103.803 47.692 1.00 0.00 C | |
HETATM 70 O2 4GA A 4 24.257 99.838 51.532 1.00 0.00 O | |
HETATM 71 O3 4GA A 4 22.889 102.111 52.434 1.00 0.00 O | |
HETATM 72 O4 4GA A 4 21.601 103.677 50.379 1.00 0.00 O | |
HETATM 73 O5 4GA A 4 24.056 101.812 48.449 1.00 0.00 O | |
HETATM 74 O6 4GA A 4 21.690 104.234 47.328 1.00 0.00 O | |
HETATM 75 H1 4GA A 4 25.228 100.239 49.046 1.00 0.00 H | |
HETATM 76 H2 4GA A 4 25.002 101.639 50.928 1.00 0.00 H | |
HETATM 77 H3 4GA A 4 22.002 101.099 50.891 1.00 0.00 H | |
HETATM 78 H4 4GA A 4 23.695 103.645 50.397 1.00 0.00 H | |
HETATM 79 H5 4GA A 4 22.019 102.032 48.377 1.00 0.00 H | |
HETATM 80 H61 4GA A 4 23.538 104.631 48.130 1.00 0.00 H | |
HETATM 81 H62 4GA A 4 23.497 103.484 46.786 1.00 0.00 H | |
HETATM 82 H2O 4GA A 4 24.129 100.113 52.445 1.00 0.00 H | |
HETATM 83 H3O 4GA A 4 22.188 102.752 52.602 1.00 0.00 H | |
HETATM 84 H6O 4GA A 4 21.269 104.595 48.115 1.00 0.00 H | |
TER | |
HETATM 85 C1 4GA A 5 21.686 105.004 50.873 1.00 0.00 C | |
HETATM 86 C2 4GA A 5 20.906 105.202 52.150 1.00 0.00 C | |
HETATM 87 C3 4GA A 5 19.402 104.952 51.953 1.00 0.00 C | |
HETATM 88 C4 4GA A 5 18.942 105.886 50.808 1.00 0.00 C | |
HETATM 89 C5 4GA A 5 19.747 105.614 49.517 1.00 0.00 C | |
HETATM 90 C6 4GA A 5 19.442 106.577 48.356 1.00 0.00 C | |
HETATM 91 O2 4GA A 5 21.401 104.403 53.204 1.00 0.00 O | |
HETATM 92 O3 4GA A 5 18.733 105.257 53.163 1.00 0.00 O | |
HETATM 93 O4 4GA A 5 17.581 105.586 50.534 1.00 0.00 O | |
HETATM 94 O5 4GA A 5 21.141 105.746 49.805 1.00 0.00 O | |
HETATM 95 O6 4GA A 5 18.355 106.101 47.597 1.00 0.00 O | |
HETATM 96 H1 4GA A 5 22.721 105.305 51.035 1.00 0.00 H | |
HETATM 97 H2 4GA A 5 21.057 106.251 52.410 1.00 0.00 H | |
HETATM 98 H3 4GA A 5 19.247 103.897 51.723 1.00 0.00 H | |
HETATM 99 H4 4GA A 5 19.084 106.926 51.107 1.00 0.00 H | |
HETATM 100 H5 4GA A 5 19.573 104.603 49.144 1.00 0.00 H | |
HETATM 101 H61 4GA A 5 19.225 107.578 48.725 1.00 0.00 H | |
HETATM 102 H62 4GA A 5 20.312 106.633 47.701 1.00 0.00 H | |
HETATM 103 H2O 4GA A 5 20.835 104.547 53.968 1.00 0.00 H | |
HETATM 104 H3O 4GA A 5 17.784 105.284 52.991 1.00 0.00 H | |
HETATM 105 H6O 4GA A 5 17.572 106.132 48.158 1.00 0.00 H | |
TER | |
HETATM 106 C1 4GA A 6 16.657 106.648 50.711 1.00 0.00 C | |
HETATM 107 C2 4GA A 6 15.537 106.300 51.662 1.00 0.00 C | |
HETATM 108 C3 4GA A 6 14.685 105.127 51.150 1.00 0.00 C | |
HETATM 109 C4 4GA A 6 14.186 105.528 49.740 1.00 0.00 C | |
HETATM 110 C5 4GA A 6 15.374 105.828 48.800 1.00 0.00 C | |
HETATM 111 C6 4GA A 6 14.974 106.336 47.403 1.00 0.00 C | |
HETATM 112 O2 4GA A 6 16.010 106.027 52.964 1.00 0.00 O | |
HETATM 113 O3 4GA A 6 13.602 104.933 52.040 1.00 0.00 O | |
HETATM 114 O4 4GA A 6 13.486 104.415 49.202 1.00 0.00 O | |
HETATM 115 O5 4GA A 6 16.187 106.843 49.395 1.00 0.00 O | |
HETATM 116 O6 4GA A 6 14.797 105.252 46.520 1.00 0.00 O | |
HETATM 117 H1 4GA A 6 17.154 107.555 51.058 1.00 0.00 H | |
HETATM 118 H2 4GA A 6 14.915 107.195 51.701 1.00 0.00 H | |
HETATM 119 H3 4GA A 6 15.297 104.223 51.139 1.00 0.00 H | |
HETATM 120 H4 4GA A 6 13.555 106.416 49.817 1.00 0.00 H | |
HETATM 121 H5 4GA A 6 15.996 104.944 48.649 1.00 0.00 H | |
HETATM 122 H61 4GA A 6 14.062 106.929 47.449 1.00 0.00 H | |
HETATM 123 H62 4GA A 6 15.773 106.964 47.009 1.00 0.00 H | |
HETATM 124 H2O 4GA A 6 15.253 105.765 53.497 1.00 0.00 H | |
HETATM 125 H3O 4GA A 6 12.963 104.340 51.625 1.00 0.00 H | |
HETATM 126 H6O 4GA A 6 14.038 104.745 46.826 1.00 0.00 H | |
TER | |
HETATM 127 C1 4GA A 7 12.121 104.630 48.884 1.00 0.00 C | |
HETATM 128 C2 4GA A 7 11.201 103.645 49.564 1.00 0.00 C | |
HETATM 129 C3 4GA A 7 11.476 102.198 49.126 1.00 0.00 C | |
HETATM 130 C4 4GA A 7 11.364 102.174 47.582 1.00 0.00 C | |
HETATM 131 C5 4GA A 7 12.359 103.167 46.942 1.00 0.00 C | |
HETATM 132 C6 4GA A 7 12.249 103.291 45.413 1.00 0.00 C | |
HETATM 133 O2 4GA A 7 11.259 103.748 50.971 1.00 0.00 O | |
HETATM 134 O3 4GA A 7 10.509 101.354 49.723 1.00 0.00 O | |
HETATM 135 O4 4GA A 7 11.725 100.870 47.148 1.00 0.00 O | |
HETATM 136 O5 4GA A 7 12.122 104.469 47.483 1.00 0.00 O | |
HETATM 137 O6 4GA A 7 13.078 102.341 44.784 1.00 0.00 O | |
HETATM 138 H1 4GA A 7 11.807 105.644 49.134 1.00 0.00 H | |
HETATM 139 H2 4GA A 7 10.199 103.926 49.237 1.00 0.00 H | |
HETATM 140 H3 4GA A 7 12.466 101.903 49.481 1.00 0.00 H | |
HETATM 141 H4 4GA A 7 10.348 102.442 47.287 1.00 0.00 H | |
HETATM 142 H5 4GA A 7 13.393 102.894 47.164 1.00 0.00 H | |
HETATM 143 H61 4GA A 7 11.219 103.160 45.083 1.00 0.00 H | |
HETATM 144 H62 4GA A 7 12.584 104.283 45.109 1.00 0.00 H | |
HETATM 145 H2O 4GA A 7 10.694 103.058 51.334 1.00 0.00 H | |
HETATM 146 H3O 4GA A 7 10.554 100.487 49.301 1.00 0.00 H | |
HETATM 147 H6O 4GA A 7 12.732 101.467 44.991 1.00 0.00 H | |
TER | |
HETATM 148 C1 4GA A 8 10.727 100.148 46.444 1.00 0.00 C | |
HETATM 149 C2 4GA A 8 10.429 98.806 47.066 1.00 0.00 C | |
HETATM 150 C3 4GA A 8 11.656 97.880 47.059 1.00 0.00 C | |
HETATM 151 C4 4GA A 8 12.127 97.780 45.588 1.00 0.00 C | |
HETATM 152 C5 4GA A 8 12.459 99.178 45.020 1.00 0.00 C | |
HETATM 153 C6 4GA A 8 12.835 99.192 43.528 1.00 0.00 C | |
HETATM 154 O2 4GA A 8 9.918 98.929 48.377 1.00 0.00 O | |
HETATM 155 O3 4GA A 8 11.271 96.613 47.560 1.00 0.00 O | |
HETATM 156 O4 4GA A 8 13.326 97.018 45.574 1.00 0.00 O | |
HETATM 157 O5 4GA A 8 11.312 100.019 45.167 1.00 0.00 O | |
HETATM 158 O6 4GA A 8 14.222 99.002 43.371 1.00 0.00 O | |
HETATM 159 H1 4GA A 8 9.802 100.720 46.364 1.00 0.00 H | |
HETATM 160 H2 4GA A 8 9.656 98.369 46.432 1.00 0.00 H | |
HETATM 161 H3 4GA A 8 12.419 98.300 47.717 1.00 0.00 H | |
HETATM 162 H4 4GA A 8 11.340 97.324 44.984 1.00 0.00 H | |
HETATM 163 H5 4GA A 8 13.287 99.640 45.560 1.00 0.00 H | |
HETATM 164 H61 4GA A 8 12.291 98.424 42.980 1.00 0.00 H | |
HETATM 165 H62 4GA A 8 12.578 100.164 43.104 1.00 0.00 H | |
HETATM 166 H2O 4GA A 8 9.796 98.041 48.726 1.00 0.00 H | |
HETATM 167 H3O 4GA A 8 11.981 95.984 47.386 1.00 0.00 H | |
HETATM 168 H6O 4GA A 8 14.431 98.113 43.676 1.00 0.00 H | |
TER | |
CONECT 1 10 12 156 2 | |
CONECT 1 | |
CONECT 2 1 13 3 7 | |
CONECT 2 | |
CONECT 3 4 2 8 14 | |
CONECT 3 | |
CONECT 4 5 15 9 3 | |
CONECT 4 | |
CONECT 5 6 10 16 4 | |
CONECT 5 | |
CONECT 6 18 17 11 5 | |
CONECT 6 | |
CONECT 7 2 19 | |
CONECT 8 3 20 | |
CONECT 9 4 22 | |
CONECT 10 5 1 | |
CONECT 11 6 21 | |
CONECT 12 1 | |
CONECT 13 2 | |
CONECT 14 3 | |
CONECT 15 4 | |
CONECT 16 5 | |
CONECT 17 6 | |
CONECT 18 6 | |
CONECT 19 7 | |
CONECT 20 8 | |
CONECT 21 11 | |
CONECT 22 31 33 9 23 | |
CONECT 22 | |
CONECT 23 22 34 28 24 | |
CONECT 23 | |
CONECT 24 25 23 35 29 | |
CONECT 24 | |
CONECT 25 26 36 30 24 | |
CONECT 25 | |
CONECT 26 27 31 37 25 | |
CONECT 26 | |
CONECT 27 39 38 32 26 | |
CONECT 27 | |
CONECT 28 23 40 | |
CONECT 29 24 41 | |
CONECT 30 25 43 | |
CONECT 31 26 22 | |
CONECT 32 27 42 | |
CONECT 33 22 | |
CONECT 34 23 | |
CONECT 35 24 | |
CONECT 36 25 | |
CONECT 37 26 | |
CONECT 38 27 | |
CONECT 39 27 | |
CONECT 40 28 | |
CONECT 41 29 | |
CONECT 42 32 | |
CONECT 43 52 54 30 44 | |
CONECT 43 | |
CONECT 44 43 55 49 45 | |
CONECT 44 | |
CONECT 45 46 44 56 50 | |
CONECT 45 | |
CONECT 46 47 57 51 45 | |
CONECT 46 | |
CONECT 47 48 52 58 46 | |
CONECT 47 | |
CONECT 48 60 53 59 47 | |
CONECT 48 | |
CONECT 49 44 61 | |
CONECT 50 45 62 | |
CONECT 51 46 64 | |
CONECT 52 47 43 | |
CONECT 53 48 63 | |
CONECT 54 43 | |
CONECT 55 44 | |
CONECT 56 45 | |
CONECT 57 46 | |
CONECT 58 47 | |
CONECT 59 48 | |
CONECT 60 48 | |
CONECT 61 49 | |
CONECT 62 50 | |
CONECT 63 53 | |
CONECT 64 73 51 75 65 | |
CONECT 64 | |
CONECT 65 64 76 66 70 | |
CONECT 65 | |
CONECT 66 67 65 77 71 | |
CONECT 66 | |
CONECT 67 68 72 78 66 | |
CONECT 67 | |
CONECT 68 69 79 73 67 | |
CONECT 68 | |
CONECT 69 81 74 80 68 | |
CONECT 69 | |
CONECT 70 65 82 | |
CONECT 71 66 83 | |
CONECT 72 67 85 | |
CONECT 73 68 64 | |
CONECT 74 69 84 | |
CONECT 75 64 | |
CONECT 76 65 | |
CONECT 77 66 | |
CONECT 78 67 | |
CONECT 79 68 | |
CONECT 80 69 | |
CONECT 81 69 | |
CONECT 82 70 | |
CONECT 83 71 | |
CONECT 84 74 | |
CONECT 85 94 72 96 86 | |
CONECT 85 | |
CONECT 86 85 87 97 91 | |
CONECT 86 | |
CONECT 87 88 98 86 92 | |
CONECT 87 | |
CONECT 88 89 93 99 87 | |
CONECT 88 | |
CONECT 89 90 100 94 88 | |
CONECT 89 | |
CONECT 90 95 102 101 89 | |
CONECT 90 | |
CONECT 91 86 103 | |
CONECT 92 87 104 | |
CONECT 93 106 88 | |
CONECT 94 89 85 | |
CONECT 95 105 90 | |
CONECT 96 85 | |
CONECT 97 86 | |
CONECT 98 87 | |
CONECT 99 88 | |
CONECT 100 89 | |
CONECT 101 90 | |
CONECT 102 90 | |
CONECT 103 91 | |
CONECT 104 92 | |
CONECT 105 95 | |
CONECT 106 115 93 117 107 | |
CONECT 106 | |
CONECT 107 106 108 118 112 | |
CONECT 107 | |
CONECT 108 109 119 107 113 | |
CONECT 108 | |
CONECT 109 110 114 120 108 | |
CONECT 109 | |
CONECT 110 111 121 115 109 | |
CONECT 110 | |
CONECT 111 116 123 122 110 | |
CONECT 111 | |
CONECT 112 107 124 | |
CONECT 113 108 125 | |
CONECT 114 127 109 | |
CONECT 115 110 106 | |
CONECT 116 126 111 | |
CONECT 117 106 | |
CONECT 118 107 | |
CONECT 119 108 | |
CONECT 120 109 | |
CONECT 121 110 | |
CONECT 122 111 | |
CONECT 123 111 | |
CONECT 124 112 | |
CONECT 125 113 | |
CONECT 126 116 | |
CONECT 127 136 138 114 128 | |
CONECT 127 | |
CONECT 128 127 129 139 133 | |
CONECT 128 | |
CONECT 129 130 140 128 134 | |
CONECT 129 | |
CONECT 130 131 135 141 129 | |
CONECT 130 | |
CONECT 131 132 142 136 130 | |
CONECT 131 | |
CONECT 132 137 143 144 131 | |
CONECT 132 | |
CONECT 133 128 145 | |
CONECT 134 129 146 | |
CONECT 135 148 130 | |
CONECT 136 131 127 | |
CONECT 137 147 132 | |
CONECT 138 127 | |
CONECT 139 128 | |
CONECT 140 129 | |
CONECT 141 130 | |
CONECT 142 131 | |
CONECT 143 132 | |
CONECT 144 132 | |
CONECT 145 133 | |
CONECT 146 134 | |
CONECT 147 137 | |
CONECT 148 157 159 149 135 | |
CONECT 148 | |
CONECT 149 160 148 150 154 | |
CONECT 149 | |
CONECT 150 151 149 155 161 | |
CONECT 150 | |
CONECT 151 162 152 156 150 | |
CONECT 151 | |
CONECT 152 153 157 163 151 | |
CONECT 152 | |
CONECT 153 164 165 158 152 | |
CONECT 153 | |
CONECT 154 149 166 | |
CONECT 155 150 167 | |
CONECT 156 1 151 | |
CONECT 157 152 148 | |
CONECT 158 153 168 | |
CONECT 159 148 | |
CONECT 160 149 | |
CONECT 161 150 | |
CONECT 162 151 | |
CONECT 163 152 | |
CONECT 164 153 | |
CONECT 165 153 | |
CONECT 166 154 | |
CONECT 167 155 | |
CONECT 168 158 | |
MASTER 0 0 0 0 0 0 0 0 168 0 168 0 | |
END |