#RotB | #Compounds | 0–0.5 Å (%) | 0–1 Å (%) | ||||||
---|---|---|---|---|---|---|---|---|---|
OPLS3 | OPLS 2005 | MMFFs | AMBER* | OPLS3 | OPLS 2005 | MMFFs | AMBER* | ||
0 | 34 | 100 | 97 | 100 | 100 | 100 | 100 | 100 | 100 |
1 | 77 | 92 | 86 | 88 | 91 | 100 | 99 | 100 | 100 |
2 | 59 | 81 | 68 | 76 | 73 | 98 | 93 | 97 | 97 |
3 | 95 | 69 | 60 | 58 | 77 | 99 | 94 | 92 | 99 |
4 | 131 | 68 | 47 | 53 | 56 | 95 | 86 | 90 | 94 |
5 | 87 | 53 | 38 | 36 | 34 | 97 | 86 | 90 | 84 |
6 | 77 | 30 | 27 | 22 | 26 | 84 | 83 | 79 | 78 |
7 | 47 | 13 | 11 | 13 | 4 | 77 | 66 | 64 | 59 |
8 | 52 | 6 | 6 | 6 | 4 | 62 | 62 | 63 | 54 |
9 | 30 | 0 | 7 | 0 | 0 | 48 | 47 | 43 | 45 |
10 | 18 | 6 | 0 | 6 | 6 | 56 | 44 | 50 | 44 |
11–15 | 102 | 0 | 1 | 1 | 0 | 32 | 30 | 28 | 31 |