PEG in water 86 1PEG H 1 2.032 1.593 1.545 0.6568 2.5734 1.2192 1PEG C 2 1.929 1.614 1.508 0.1558 -0.2184 0.8547 1PEG H1 3 1.902 1.721 1.523 -3.6848 -0.3932 -3.0658 1PEG H2 4 1.921 1.588 1.400 -1.5891 1.4960 0.5057 1PEG O 5 1.831 1.544 1.576 0.0564 -0.5300 -0.6094 1PEG H3 6 1.676 1.665 1.494 -2.6585 -0.5997 0.3128 1PEG C1 7 1.699 1.559 1.519 0.6996 0.0066 0.2900 1PEG H4 8 1.699 1.500 1.425 4.2893 1.6837 -0.9462 1PEG H5 9 1.502 1.543 1.578 1.3303 1.7486 -1.1622 1PEG C2 10 1.598 1.510 1.623 0.4066 0.3592 -0.1336 1PEG H6 11 1.602 1.554 1.725 -2.6187 -0.1895 0.3258 1PEG O1 12 1.603 1.363 1.623 -0.1776 -0.0020 -0.0899 1PEG H7 13 1.393 1.314 1.669 -0.0947 0.0684 0.0712 1PEG C3 14 1.498 1.300 1.703 -0.2057 0.7610 0.7141 1PEG H8 15 1.501 1.335 1.809 -0.0161 -0.9788 1.3167 1PEG H9 16 1.426 1.104 1.753 -0.4509 0.1150 0.5531 1PEG C4 17 1.523 1.150 1.723 -0.3943 0.0846 0.6894 1PEG H10 18 1.535 1.109 1.622 -1.0253 -1.1778 1.0939 1PEG O2 19 1.636 1.115 1.802 -0.0583 0.0268 -0.3353 1PEG H11 20 1.697 0.952 1.903 -1.7200 1.5809 0.3153 1PEG C5 21 1.665 0.972 1.799 -0.0791 -0.1231 -0.5862 1PEG H12 22 1.571 0.914 1.787 0.3571 -0.6238 -1.8080 1PEG H13 23 1.774 0.822 1.702 1.2447 0.4928 0.6419 1PEG C6 24 1.761 0.931 1.694 0.4869 0.3383 -0.2744 1PEG H14 25 1.854 0.978 1.731 1.4196 -0.9046 -0.9738 1PEG O3 26 1.743 0.971 1.557 0.1563 0.2726 -0.3537 1PEG H15 27 1.854 0.813 1.485 -0.6991 -0.1432 2.1393 1PEG C7 28 1.859 0.924 1.479 0.4287 -0.2527 0.0436 1PEG H16 29 1.956 0.950 1.525 1.6711 -1.5638 -1.6808 1PEG H17 30 1.848 1.101 1.339 -0.6918 -0.0488 -0.8265 1PEG C8 31 1.838 0.990 1.342 -0.0193 -0.1000 -0.1814 1PEG H18 32 1.927 0.948 1.293 0.8813 1.1249 0.3367 1PEG O4 33 1.716 0.946 1.277 0.1208 0.1713 -0.1534 1PEG H19 34 1.684 1.113 1.155 -0.1424 -0.1358 1.8617 1PEG C9 35 1.706 1.004 1.149 0.1405 -0.0094 0.2534 1PEG H20 36 1.795 0.985 1.085 -1.7112 0.7171 -2.7245 1PEG H21 37 1.603 0.833 1.095 1.4338 0.2813 -0.5773 1PEG C10 38 1.592 0.940 1.067 0.6001 0.2381 -0.4444 1PEG H22 39 1.610 0.963 0.960 -0.2312 -0.2985 -0.7063 1PEG O5 40 1.466 0.987 1.117 -0.2148 -0.3325 0.1596 1PEG H23 41 1.357 0.826 1.026 0.6107 0.0522 1.1743 1PEG C11 42 1.354 0.936 1.040 -0.0091 0.2551 -0.4228 1PEG H24 43 1.345 0.996 0.947 -0.0423 0.8640 -0.0331 1PEG H25 44 1.138 0.950 1.032 -0.2858 2.8250 -0.3461 1PEG C12 45 1.219 0.960 1.107 0.0680 -0.1547 -0.2231 1PEG H26 46 1.209 0.886 1.189 0.4913 -1.1433 -1.0425 1PEG O6 47 1.223 1.096 1.158 0.2216 0.7724 -0.4694 1PEG H27 48 1.183 1.123 1.359 0.0466 -0.8976 -0.6364 1PEG C13 49 1.129 1.110 1.263 0.0391 -0.5138 -0.6822 1PEG H28 50 1.059 1.025 1.274 0.2618 -0.8095 -1.4633 1PEG H29 51 0.991 1.232 1.138 -0.1167 1.8513 0.7346 1PEG C14 52 1.042 1.230 1.236 -0.1117 0.2698 0.7386 1PEG H30 53 0.968 1.236 1.319 -1.4177 0.0546 -0.3711 1PEG O7 54 1.119 1.350 1.240 -0.4407 0.2275 0.7391 1PEG H31 55 0.970 1.446 1.111 -1.3651 -0.6114 0.9876 1PEG C15 56 1.047 1.464 1.189 0.0833 0.1406 -0.5338 1PEG H32 57 0.995 1.519 1.271 0.6443 -0.5819 0.3204 1PEG H33 58 1.087 1.659 1.092 0.2941 -0.8296 -1.0519 1PEG C16 59 1.139 1.573 1.141 0.9879 0.1188 -0.0842 1PEG H34 60 1.210 1.532 1.066 0.7009 2.7735 -1.9601 1PEG O8 61 1.217 1.635 1.244 0.4538 -0.0351 0.2097 1PEG H35 62 1.319 1.743 1.107 -0.5192 -1.4478 -0.0020 1PEG C17 63 1.339 1.689 1.202 0.6296 0.3689 0.8390 1PEG H36 64 1.412 1.607 1.186 -0.3249 -0.1704 -1.1088 1PEG H37 65 1.413 1.700 1.405 -1.0764 -0.1952 -0.3833 1PEG C18 66 1.406 1.771 1.320 -0.0679 -0.2688 -0.5376 1PEG H38 67 1.504 1.797 1.275 1.4789 -0.5698 2.4586 1PEG O9 68 1.327 1.882 1.354 -0.0543 0.4879 -0.4802 1PEG H39 69 1.451 1.924 1.525 -0.6963 0.8121 -0.1322 1PEG C19 70 1.394 1.972 1.444 0.3030 0.2768 -1.1694 1PEG H40 71 1.457 2.046 1.388 0.9758 1.5095 1.1360 1PEG H41 72 1.230 2.082 1.406 -0.0151 -2.0577 -0.5014 1PEG C20 73 1.287 2.054 1.497 -0.7215 -0.6252 0.4174 1PEG H42 74 1.330 2.146 1.543 -1.8737 -0.9199 2.2249 1PEG O10 75 1.199 1.998 1.595 -0.2326 -0.4867 -0.4768 1PEG H43 76 1.019 2.073 1.603 0.5775 0.5085 -0.5227 1PEG C21 77 1.112 2.083 1.663 0.1930 0.1202 0.1516 1PEG H44 78 1.148 2.187 1.655 0.3424 -0.0686 -2.1644 1PEG H45 79 1.035 2.103 1.850 2.2693 2.0650 0.1667 1PEG C22 80 1.113 2.039 1.806 0.2481 -0.7233 0.3397 1PEG H46 81 1.082 1.935 1.829 -3.1745 0.4660 1.6921 1PEG O11 82 1.242 2.081 1.854 -0.2620 -0.4716 -0.0803 1PEG H47 83 1.350 2.094 2.024 0.2058 -3.5468 1.7514 1PEG C23 84 1.247 2.064 1.997 -0.3147 -0.1542 -0.7945 1PEG H48 85 1.161 2.109 2.052 -0.0791 -0.6997 0.0396 1PEG H49 86 1.230 1.957 2.023 -2.4724 0.2719 -0.2221 3.00000 3.00000 3.00000