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comparison CADDSuite/data/OpenBabel/mmffoop.par @ 3:ff6df146c0d5

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author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
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2:bbc4a2c1d276 3:ff6df146c0d5
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * MMFF OUT-OF-PLANE PARAMETERS- Rev: 15-OCT-93 Source: MMFF94
6 * C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
7 * #C94 - Value adjusted from CORE MMFF93 value
8 *
9 * MMFF atom types koop Source
10 1 2 1 2 0.030 C94
11 1 2 2 2 0.027 C94
12 1 2 2 3 0.026 C94
13 1 2 2 5 0.013 C94
14 1 2 2 37 0.032 C94
15 2 2 2 5 0.013 C94
16 2 2 3 5 0.012 C94
17 2 2 5 5 0.006 C94
18 2 2 5 6 0.027 C94
19 2 2 5 37 0.017 C94
20 2 2 5 40 0.012 C94
21 2 2 5 41 0.008 C94
22 0 2 0 0 0.020 *-2-*-* C94 DEF
23 1 3 1 7 0.146 C94
24 1 3 2 7 0.138 C94
25 1 3 3 7 0.134 C94
26 1 3 5 7 0.122 C94
27 1 3 6 7 0.141 C94
28 1 3 7 10 0.129 C94
29 1 3 7 37 0.138 C94
30 2 3 5 7 0.113 C94
31 2 3 5 9 0.081 C94
32 2 3 6 7 0.127 C94
33 2 3 7 10 0.116 C94
34 3 3 5 7 0.113 C94
35 3 3 6 7 0.127 C94
36 5 3 5 7 0.103 C94
37 5 3 5 9 0.074 C94
38 5 3 5 54 0.078 C94
39 5 3 6 7 0.119 C94
40 5 3 7 10 0.102 C94
41 5 3 9 40 0.067 C94
42 6 3 7 37 0.127 C94
43 7 3 10 10 0.113 C94
44 7 3 20 20 0.151 C94
45 9 3 40 40 0.057 C94
46 0 3 0 0 0.130 *-3-*-* C94 DEF
47 0 8 0 0 0.000 *-8-*-* C94 DEF
48 1 10 1 3 -0.02 #C94 (C93=-0.034)
49 1 10 3 6 -0.033 C94
50 1 10 3 28 -0.02 #C94 (C93=-0.030)
51 3 10 3 28 -0.030 C94
52 3 10 28 28 -0.019 C94
53 0 10 0 0 -0.020 *-10-*-* C94 DEF
54 0 17 0 0 0.000 *-17-*-* E94 DEF
55 0 26 0 0 0.000 *-26-*-* CE4 DEF
56 5 30 20 30 0.008 C94
57 0 30 0 0 0.010 *-30-*-* C94 DEF
58 1 37 37 37 0.040 C94
59 2 37 37 37 0.031 C94
60 3 37 37 37 0.027 C94
61 5 37 37 37 0.015 C94
62 5 37 37 38 0.046 C94
63 5 37 37 63 0.008 C94
64 5 37 37 64 0.012 C94
65 5 37 37 69 0.016 C94
66 5 37 38 38 0.084 C94
67 6 37 37 37 0.048 C94
68 15 37 37 37 0.025 C94
69 37 37 37 40 0.046 C94
70 0 37 0 0 0.035 *-37-*-* C94 DEF
71 1 39 63 63 0.012 C94
72 23 39 63 63 -0.014 C94
73 23 39 63 65 0.021 C94
74 23 39 65 65 0.062 C94
75 0 39 0 0 0.020 *-39-*-* C94 DEF
76 1 40 28 37 -0.006 C94
77 2 40 28 28 -0.007 C94
78 3 40 28 28 -0.007 C94
79 28 40 28 37 0.004 C94
80 0 40 0 0 -0.005 *-40-*-* C94 DEF
81 1 41 32 32 0.178 C94
82 2 41 32 32 0.161 C94
83 5 41 32 32 0.158 C94
84 0 41 0 0 0.180 *-41-*-* C94 DEF
85 0 43 0 0 0.000 *-43-*-* E94 DEF
86 0 45 0 0 0.150 *-45-*-* E94 DEF
87 50 49 50 50 0.000 #C94
88 0 49 0 0 0.000 *-49-*-* E94 DEF
89 1 54 3 36 0.016 C94
90 3 54 36 36 0.018 C94
91 0 54 0 0 0.020 *-54-*-* C94 DEF
92 1 55 36 57 0.020 #C94
93 36 55 36 57 0.020 #C94
94 0 55 0 0 0.020 *-55-*-* C94 DEF
95 1 56 36 57 0.020 #C94
96 36 56 36 57 0.020 #C94
97 0 56 0 0 0.020 *-56-*-* C94 DEF
98 5 57 55 55 0.038 C94
99 56 57 56 56 0.158 C94
100 0 57 0 0 0.080 *-57-*-* C94 DEF
101 0 58 0 0 0.025 *-58-*-* E94 DEF
102 5 63 39 64 0.019 C94
103 5 63 39 66 0.068 C94
104 5 63 44 64 0.014 C94
105 5 63 44 66 0.055 C94
106 5 63 59 64 0.033 C94
107 5 63 59 66 0.085 C94
108 37 63 39 64 0.010 C94
109 0 63 0 0 0.050 *-63-*-* C94 DEF
110 5 64 63 64 0.006 C94
111 5 64 63 66 0.043 C94
112 5 64 64 65 0.052 C94
113 5 64 65 66 0.094 C94
114 37 64 63 64 -0.011 C94
115 0 64 0 0 0.040 *-64-*-* C94 DEF
116 0 67 0 0 0.070 *-67-*-* E94 DEF
117 32 69 37 37 0.067 C94
118 0 69 0 0 0.070 *-69-*-* C94 DEF
119 0 73 0 0 0.000 *-73-*-* E94 DEF
120 5 78 78 81 0.046 C94
121 0 78 0 0 0.045 *-78-*-* C94 DEF
122 5 80 81 81 0.057 C94
123 0 80 0 0 0.080 *-80-*-* C94 DEF
124 36 81 78 80 0.016 C94
125 0 81 0 0 0.025 *-81-*-* C94 DEF
126 0 82 0 0 0.000 *-82-*-* E94 DEF
127 $