/usr/share/openbabel/2.3.2/mmffoop.par is in libopenbabel4v5 2.3.2+dfsg-3build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 | *
* Copyright (c) Merck and Co., Inc., 1994
* All Rights Reserved
*
* MMFF OUT-OF-PLANE PARAMETERS- Rev: 15-OCT-93 Source: MMFF94
* C94 - CORE MMFF94 parameter, from fits to HF/6-31G* 2nd D's
* #C94 - Value adjusted from CORE MMFF93 value
*
* MMFF atom types koop Source
1 2 1 2 0.030 C94
1 2 2 2 0.027 C94
1 2 2 3 0.026 C94
1 2 2 5 0.013 C94
1 2 2 37 0.032 C94
2 2 2 5 0.013 C94
2 2 3 5 0.012 C94
2 2 5 5 0.006 C94
2 2 5 6 0.027 C94
2 2 5 37 0.017 C94
2 2 5 40 0.012 C94
2 2 5 41 0.008 C94
0 2 0 0 0.020 *-2-*-* C94 DEF
1 3 1 7 0.146 C94
1 3 2 7 0.138 C94
1 3 3 7 0.134 C94
1 3 5 7 0.122 C94
1 3 6 7 0.141 C94
1 3 7 10 0.129 C94
1 3 7 37 0.138 C94
2 3 5 7 0.113 C94
2 3 5 9 0.081 C94
2 3 6 7 0.127 C94
2 3 7 10 0.116 C94
3 3 5 7 0.113 C94
3 3 6 7 0.127 C94
5 3 5 7 0.103 C94
5 3 5 9 0.074 C94
5 3 5 54 0.078 C94
5 3 6 7 0.119 C94
5 3 7 10 0.102 C94
5 3 9 40 0.067 C94
6 3 7 37 0.127 C94
7 3 10 10 0.113 C94
7 3 20 20 0.151 C94
9 3 40 40 0.057 C94
0 3 0 0 0.130 *-3-*-* C94 DEF
0 8 0 0 0.000 *-8-*-* C94 DEF
1 10 1 3 -0.02 #C94 (C93=-0.034)
1 10 3 6 -0.033 C94
1 10 3 28 -0.02 #C94 (C93=-0.030)
3 10 3 28 -0.030 C94
3 10 28 28 -0.019 C94
0 10 0 0 -0.020 *-10-*-* C94 DEF
0 17 0 0 0.000 *-17-*-* E94 DEF
0 26 0 0 0.000 *-26-*-* CE4 DEF
5 30 20 30 0.008 C94
0 30 0 0 0.010 *-30-*-* C94 DEF
1 37 37 37 0.040 C94
2 37 37 37 0.031 C94
3 37 37 37 0.027 C94
5 37 37 37 0.015 C94
5 37 37 38 0.046 C94
5 37 37 63 0.008 C94
5 37 37 64 0.012 C94
5 37 37 69 0.016 C94
5 37 38 38 0.084 C94
6 37 37 37 0.048 C94
15 37 37 37 0.025 C94
37 37 37 40 0.046 C94
0 37 0 0 0.035 *-37-*-* C94 DEF
1 39 63 63 0.012 C94
23 39 63 63 -0.014 C94
23 39 63 65 0.021 C94
23 39 65 65 0.062 C94
0 39 0 0 0.020 *-39-*-* C94 DEF
1 40 28 37 -0.006 C94
2 40 28 28 -0.007 C94
3 40 28 28 -0.007 C94
28 40 28 37 0.004 C94
0 40 0 0 -0.005 *-40-*-* C94 DEF
1 41 32 32 0.178 C94
2 41 32 32 0.161 C94
5 41 32 32 0.158 C94
0 41 0 0 0.180 *-41-*-* C94 DEF
0 43 0 0 0.000 *-43-*-* E94 DEF
0 45 0 0 0.150 *-45-*-* E94 DEF
50 49 50 50 0.000 #C94
0 49 0 0 0.000 *-49-*-* E94 DEF
1 54 3 36 0.016 C94
3 54 36 36 0.018 C94
0 54 0 0 0.020 *-54-*-* C94 DEF
1 55 36 57 0.020 #C94
36 55 36 57 0.020 #C94
0 55 0 0 0.020 *-55-*-* C94 DEF
1 56 36 57 0.020 #C94
36 56 36 57 0.020 #C94
0 56 0 0 0.020 *-56-*-* C94 DEF
5 57 55 55 0.038 C94
56 57 56 56 0.158 C94
0 57 0 0 0.080 *-57-*-* C94 DEF
0 58 0 0 0.025 *-58-*-* E94 DEF
5 63 39 64 0.019 C94
5 63 39 66 0.068 C94
5 63 44 64 0.014 C94
5 63 44 66 0.055 C94
5 63 59 64 0.033 C94
5 63 59 66 0.085 C94
37 63 39 64 0.010 C94
0 63 0 0 0.050 *-63-*-* C94 DEF
5 64 63 64 0.006 C94
5 64 63 66 0.043 C94
5 64 64 65 0.052 C94
5 64 65 66 0.094 C94
37 64 63 64 -0.011 C94
0 64 0 0 0.040 *-64-*-* C94 DEF
0 67 0 0 0.070 *-67-*-* E94 DEF
32 69 37 37 0.067 C94
0 69 0 0 0.070 *-69-*-* C94 DEF
0 73 0 0 0.000 *-73-*-* E94 DEF
5 78 78 81 0.046 C94
0 78 0 0 0.045 *-78-*-* C94 DEF
5 80 81 81 0.057 C94
0 80 0 0 0.080 *-80-*-* C94 DEF
36 81 78 80 0.016 C94
0 81 0 0 0.025 *-81-*-* C94 DEF
0 82 0 0 0.000 *-82-*-* E94 DEF
$
|