|
9
|
1 *
|
|
|
2 * Copyright (c) Merck and Co., Inc., 1994
|
|
|
3 * All Rights Reserved
|
|
|
4 *
|
|
|
5 * MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
|
|
|
6 * C94 = Fitted to ab-initio derived core MMFF94 force constants
|
|
|
7 * E94 = Based on Herschberg/Laurie parameterization of Badger's rule
|
|
|
8 *
|
|
|
9 * species r0-ref kb-ref Source
|
|
|
10 1 6 1.084 5.15 C94
|
|
|
11 1 7 1.001 7.35 C94
|
|
|
12 1 8 0.947 9.10 C94
|
|
|
13 1 9 0.92 10.6 E94
|
|
|
14 1 14 1.48 2.3 E94
|
|
|
15 1 15 1.415 2.95 C94
|
|
|
16 1 16 1.326 4.30 C94
|
|
|
17 1 17 1.28 4.3 E94
|
|
|
18 1 35 1.41 4.2 E94
|
|
|
19 1 53 1.60 2.7 E94
|
|
|
20 6 6 1.512 3.80 C94
|
|
|
21 6 7 1.439 4.55 C94
|
|
|
22 6 8 1.393 5.40 C94
|
|
|
23 6 9 1.353 6.20 C94
|
|
|
24 6 14 1.86 2.6 E94
|
|
|
25 6 15 1.84 2.7 E94
|
|
|
26 6 16 1.812 2.85 C94
|
|
|
27 6 17 1.781 2.75 C94
|
|
|
28 6 35 1.94 2.6 E94
|
|
|
29 6 53 2.16 1.4 E94
|
|
|
30 7 7 1.283 6.00 C94
|
|
|
31 7 8 1.333 5.90 C94
|
|
|
32 7 9 1.36 5.9 E94
|
|
|
33 7 14 1.74 3.7 E94
|
|
|
34 7 15 1.65 4.8 E94
|
|
|
35 7 16 1.674 3.75 C94
|
|
|
36 7 17 1.75 3.5 E94
|
|
|
37 7 35 1.90 2.9 E94
|
|
|
38 7 53 2.10 1.6 E94
|
|
|
39 8 8 1.48 3.6 E94
|
|
|
40 8 9 1.42 4.6 E94
|
|
|
41 8 14 1.63 5.2 E94
|
|
|
42 8 15 1.66 4.7 E94
|
|
|
43 8 16 1.470 9.90 C94
|
|
|
44 8 17 1.70 4.1 E94
|
|
|
45 8 35 1.85 3.4 E94
|
|
|
46 8 53 2.05 1.6 E94
|
|
|
47 9 14 1.57 6.4 E94
|
|
|
48 9 15 1.54 7.1 E94
|
|
|
49 9 16 1.55 6.9 E94
|
|
|
50 14 14 2.32 1.3 E94
|
|
|
51 14 15 2.25 1.5 E94
|
|
|
52 14 16 2.15 2.0 E94
|
|
|
53 14 17 2.02 3.1 E94
|
|
|
54 14 35 2.19 2.1 E94
|
|
|
55 14 53 2.44 1.5 E94
|
|
|
56 15 15 2.21 1.7 E94
|
|
|
57 15 16 2.10 2.4 E94
|
|
|
58 15 17 2.03 3.0 E94
|
|
|
59 15 35 2.21 2.0 E94
|
|
|
60 15 53 2.47 1.4 E94
|
|
|
61 16 16 2.052 2.50 C94
|
|
|
62 16 17 2.04 2.9 E94
|
|
|
63 16 35 2.24 1.9 E94
|
|
|
64 16 53 2.40 1.7 E94
|
|
|
65 17 17 1.99 3.5 E94
|
|
|
66 35 35 2.28 2.4 E94
|
|
|
67 53 53 2.67 1.6 E94
|
|
|
68 $
|
