|
17
|
1 *
|
|
|
2 * Copyright (c) Merck and Co., Inc., 1994,1995,1996,1997,1998,1999
|
|
|
3 * All Rights Reserved
|
|
|
4 *
|
|
|
5 * MMFF94s OUT-OF-PLANE PARAMETERS
|
|
|
6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
|
|
|
7 * C94S - CORE MMFF94s parameter,adjusted to promote planarity
|
|
|
8 * #C94 - Value adjusted from CORE MMFF94 value
|
|
|
9 *
|
|
|
10 * MMFF atom types koop Source
|
|
|
11 0 2 0 0 0.020 *-2-*-* C94 DEF
|
|
|
12 1 2 1 2 0.030 C94
|
|
|
13 1 2 2 2 0.027 C94
|
|
|
14 1 2 2 3 0.026 C94
|
|
|
15 1 2 2 5 0.013 C94
|
|
|
16 1 2 2 37 0.032 C94
|
|
|
17 2 2 2 5 0.013 C94
|
|
|
18 2 2 3 5 0.012 C94
|
|
|
19 2 2 5 5 0.006 C94
|
|
|
20 2 2 5 6 0.027 C94
|
|
|
21 2 2 5 37 0.017 C94
|
|
|
22 2 2 5 40 0.012 C94
|
|
|
23 2 2 5 41 0.008 C94
|
|
|
24 0 3 0 0 0.130 *-3-*-* C94 DEF
|
|
|
25 1 3 1 7 0.146 C94
|
|
|
26 1 3 2 7 0.138 C94
|
|
|
27 1 3 3 7 0.134 C94
|
|
|
28 1 3 5 7 0.122 C94
|
|
|
29 1 3 6 7 0.141 C94
|
|
|
30 1 3 7 10 0.129 C94
|
|
|
31 1 3 7 37 0.138 C94
|
|
|
32 2 3 5 7 0.113 C94
|
|
|
33 2 3 5 9 0.081 C94
|
|
|
34 2 3 6 7 0.127 C94
|
|
|
35 2 3 7 10 0.116 C94
|
|
|
36 3 3 5 7 0.113 C94
|
|
|
37 3 3 6 7 0.127 C94
|
|
|
38 5 3 5 7 0.103 C94
|
|
|
39 5 3 5 9 0.074 C94
|
|
|
40 5 3 5 54 0.078 C94
|
|
|
41 5 3 6 7 0.119 C94
|
|
|
42 5 3 7 10 0.102 C94
|
|
|
43 5 3 9 40 0.067 C94
|
|
|
44 6 3 7 37 0.127 C94
|
|
|
45 7 3 10 10 0.113 C94
|
|
|
46 7 3 20 20 0.151 C94
|
|
|
47 9 3 40 40 0.057 C94
|
|
|
48 0 8 0 0 0.000 *-8-*-* C94 DEF
|
|
|
49 0 10 0 0 0.015 *-10-*-* C94S DEF
|
|
|
50 1 10 1 3 0.015 C94S
|
|
|
51 1 10 3 6 0.015 C94
|
|
|
52 1 10 3 28 0.015 C94S
|
|
|
53 3 10 3 28 0.015 C94S
|
|
|
54 3 10 28 28 0.015 C94S
|
|
|
55 0 17 0 0 0.000 *-17-*-* E94 DEF
|
|
|
56 0 26 0 0 0.000 *-26-*-* CE4 DEF
|
|
|
57 0 30 0 0 0.010 *-30-*-* C94 DEF
|
|
|
58 5 30 20 30 0.008 C94
|
|
|
59 0 37 0 0 0.035 *-37-*-* C94 DEF
|
|
|
60 1 37 37 37 0.040 C94
|
|
|
61 2 37 37 37 0.031 C94
|
|
|
62 3 37 37 37 0.027 C94
|
|
|
63 5 37 37 37 0.015 C94
|
|
|
64 5 37 37 38 0.046 C94
|
|
|
65 5 37 37 63 0.008 C94
|
|
|
66 5 37 37 64 0.012 C94
|
|
|
67 5 37 37 69 0.016 C94
|
|
|
68 5 37 38 38 0.084 C94
|
|
|
69 6 37 37 37 0.048 C94
|
|
|
70 15 37 37 37 0.025 C94
|
|
|
71 37 37 37 40 0.046 C94
|
|
|
72 0 39 0 0 0.020 *-39-*-* C94 DEF
|
|
|
73 1 39 63 63 0.012 C94
|
|
|
74 23 39 63 63 -0.014 C94
|
|
|
75 23 39 63 65 0.021 C94
|
|
|
76 23 39 65 65 0.062 C94
|
|
|
77 0 40 0 0 0.030 *-40-*-* C94S DEF
|
|
|
78 1 40 28 37 0.030 C94S
|
|
|
79 2 40 28 28 0.030 C94S
|
|
|
80 3 40 28 28 0.030 C94S
|
|
|
81 28 40 28 37 0.030 C94S
|
|
|
82 0 41 0 0 0.180 *-41-*-* C94 DEF
|
|
|
83 1 41 32 32 0.178 C94
|
|
|
84 2 41 32 32 0.161 C94
|
|
|
85 5 41 32 32 0.158 C94
|
|
|
86 0 43 0 0 0.000 *-43-*-* E94 DEF
|
|
|
87 0 45 0 0 0.150 *-45-*-* E94 DEF
|
|
|
88 0 49 0 0 0.000 *-49-*-* E94 DEF
|
|
|
89 50 49 50 50 0.000 #C94
|
|
|
90 0 54 0 0 0.020 *-54-*-* C94 DEF
|
|
|
91 1 54 3 36 0.016 C94
|
|
|
92 3 54 36 36 0.018 C94
|
|
|
93 0 55 0 0 0.020 *-55-*-* C94 DEF
|
|
|
94 1 55 36 57 0.020 #C94
|
|
|
95 36 55 36 57 0.020 #C94
|
|
|
96 0 56 0 0 0.020 *-56-*-* C94 DEF
|
|
|
97 1 56 36 57 0.020 #C94
|
|
|
98 36 56 36 57 0.020 #C94
|
|
|
99 0 57 0 0 0.080 *-57-*-* C94 DEF
|
|
|
100 5 57 55 55 0.038 C94
|
|
|
101 56 57 56 56 0.158 C94
|
|
|
102 0 58 0 0 0.025 *-58-*-* E94 DEF
|
|
|
103 0 63 0 0 0.050 *-63-*-* C94 DEF
|
|
|
104 5 63 39 64 0.019 C94
|
|
|
105 5 63 39 66 0.068 C94
|
|
|
106 5 63 44 64 0.014 C94
|
|
|
107 5 63 44 66 0.055 C94
|
|
|
108 5 63 59 64 0.033 C94
|
|
|
109 5 63 59 66 0.085 C94
|
|
|
110 37 63 39 64 0.010 C94
|
|
|
111 0 64 0 0 0.040 *-64-*-* C94 DEF
|
|
|
112 5 64 63 64 0.006 C94
|
|
|
113 5 64 63 66 0.043 C94
|
|
|
114 5 64 64 65 0.052 C94
|
|
|
115 5 64 65 66 0.094 C94
|
|
|
116 37 64 63 64 -0.011 C94
|
|
|
117 0 67 0 0 0.070 *-67-*-* E94 DEF
|
|
|
118 0 69 0 0 0.070 *-69-*-* C94 DEF
|
|
|
119 32 69 37 37 0.067 C94
|
|
|
120 0 73 0 0 0.000 *-73-*-* E94 DEF
|
|
|
121 0 78 0 0 0.045 *-78-*-* C94 DEF
|
|
|
122 5 78 78 81 0.046 C94
|
|
|
123 0 80 0 0 0.080 *-80-*-* C94 DEF
|
|
|
124 5 80 81 81 0.057 C94
|
|
|
125 0 81 0 0 0.025 *-81-*-* C94 DEF
|
|
|
126 36 81 78 80 0.016 C94
|
|
|
127 0 82 0 0 0.000 *-82-*-* E94 DEF
|
|
|
128 $
|
