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49 lines (49 loc) · 3.15 KB
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LFX-uncharged.gro
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49 lines (49 loc) · 3.15 KB
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COO2 in water
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1COO2 H20 1 3.414 4.245 3.982 2.1083 -1.1004 -2.0522
1COO2 O4 2 3.405 4.154 4.031 0.2465 0.1085 0.7631
1COO2 C18 3 3.289 4.157 4.101 0.0322 -0.8896 -0.0885
1COO2 O3 4 3.197 4.239 4.084 0.2311 -0.2994 -0.2880
1COO2 C15 5 3.261 4.030 4.167 -0.0234 0.6582 0.3766
1COO2 C14 6 3.340 4.001 4.285 0.4904 0.3255 0.1040
1COO2 O2 7 3.439 4.076 4.313 -0.3401 0.1500 -0.1716
1COO2 C13 8 3.300 3.882 4.364 -0.4341 -0.7714 0.3733
1COO2 C12 9 3.369 3.849 4.478 0.2607 0.8374 -0.5224
1COO2 H18 10 3.454 3.902 4.505 -1.0766 1.1526 -0.1916
1COO2 C11 11 3.328 3.735 4.554 -0.4573 0.4949 -0.0294
1COO2 F1 12 3.404 3.713 4.664 -0.6777 -0.6164 -0.2366
1COO2 C5 13 3.229 3.651 4.509 0.0768 -0.2344 -0.5561
1COO2 C4 14 3.159 3.686 4.390 0.6125 -0.6497 0.0229
1COO2 O1 15 3.058 3.602 4.346 -0.3153 -0.0551 -0.1438
1COO2 C3 16 2.996 3.630 4.223 -0.0285 -0.0500 -1.0364
1COO2 H5 17 2.893 3.590 4.228 -0.7204 2.5881 -2.0285
1COO2 H6 18 3.039 3.578 4.132 -0.9089 -1.4345 -2.0719
1COO2 C2 19 2.982 3.782 4.186 0.1213 0.2875 0.1806
1COO2 H4 20 2.968 3.781 4.082 1.8800 1.5714 1.8907
1COO2 C1 21 2.865 3.834 4.274 -0.0689 0.6858 0.2372
1COO2 H1 22 2.778 3.768 4.275 -1.3680 -4.5890 2.0134
1COO2 H2 23 2.904 3.853 4.374 1.2930 0.3485 -0.9319
1COO2 H3 24 2.845 3.926 4.231 3.8740 -1.0855 -1.1724
1COO2 N3 25 3.112 3.847 4.207 -0.0795 -0.6485 0.7504
1COO2 C17 26 3.186 3.809 4.321 0.1666 -0.0275 -0.4272
1COO2 C16 27 3.152 3.954 4.132 0.4149 -0.8358 0.6570
1COO2 H19 28 3.096 3.963 4.043 0.0910 0.6546 1.7695
1COO2 N1 29 3.188 3.539 4.583 -0.6535 0.8484 0.3943
1COO2 C6 30 3.219 3.509 4.723 -0.3066 -0.3140 0.7830
1COO2 H7 31 3.234 3.606 4.778 4.2950 0.6483 1.8074
1COO2 H8 32 3.139 3.450 4.769 -2.4742 -2.4999 -4.4414
1COO2 C7 33 3.353 3.440 4.748 0.2431 -0.9291 0.2857
1COO2 H9 34 3.352 3.427 4.855 -0.9307 -1.4155 0.1384
1COO2 H10 35 3.434 3.494 4.719 -0.3125 -3.4535 1.2201
1COO2 N2 36 3.366 3.313 4.685 -0.0711 0.0069 0.1651
1COO2 C8 37 3.293 3.200 4.742 -0.1591 0.4370 0.0994
1COO2 H11 38 3.316 3.108 4.692 3.7266 0.9371 0.0588
1COO2 H12 39 3.314 3.191 4.853 1.4914 2.3161 -0.4908
1COO2 H13 40 3.184 3.214 4.745 1.0167 1.0569 2.0871
1COO2 C9 41 3.336 3.334 4.540 0.2998 0.1573 -0.2752
1COO2 H14 42 3.415 3.400 4.499 1.1567 1.6288 1.1969
1COO2 H15 43 3.328 3.242 4.494 -1.3653 -0.3899 1.9833
1COO2 C10 44 3.198 3.404 4.519 0.0514 0.9350 -0.2545
1COO2 H16 45 3.183 3.402 4.414 0.2825 1.2850 2.1139
1COO2 H17 46 3.124 3.345 4.563 2.2722 0.3219 -2.3665
5.33613 5.33613 5.33613