restrictions
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Turbomole coord file |
id |
restrictions |
name |
Atom defined restrictions |
pattern |
\s*\u0024redundant\s* |
endPattern |
\s*\u0024.* |
endPattern2 |
~ |
endOffset |
1 |
xml:base |
restrictions.xml |
Comment
$redundant
number_of_atoms 68
degrees_of_freedom 198
internal_coordinates 198
frozen_coordinates 0
# definitions of redundant internals
1 f 1.0000000000000 stre 55 57 val= 2.19340
2 f 1.0000000000000 stre 57 60 val= 2.30673
3 f 1.0000000000000 linc 60 55 57 1 val= -1.84763
4 f 1.0000000000000 linp 60 55 57 1 val= -2.66224
5 f 1.0000000000000 stre 56 58 val= 2.19340
6 f 1.0000000000000 stre 58 59 val= 2.30671
7 f 1.0000000000000 linc 59 56 58 2 val= -1.84809
8 f 1.0000000000000 linp 59 56 58 2 val= 2.66239
9 k 1.0000000000000 stre 61 15 val= 1.95270
10 k 1.0000000000000 stre 61 17 val= 1.95854
11 k 0.0901115637342 bend 17 15 61 val= -1.05682
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12 k 0.9149075761664 bend 17 15 61 val= 9.93856
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13 k 0.1067912273733 bend 17 15 61 val= 1.41292
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14 k -0.0017555161716 bend 17 15 61 val= -4.19207
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15 k 1.0000000000000 stre 62 16 val= 1.95266
16 k 1.0000000000000 stre 62 18 val= 1.95846
17 k 0.0901323179616 bend 18 16 62 val= -1.05527
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19 k 0.1068778722405 bend 18 16 62 val= 1.41358
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21 k 1.0000000000000 stre 63 19 val= 1.95545
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27 k 1.0000000000000 stre 64 20 val= 1.95540
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31 k 0.0018373851702 bend 22 20 64 val= 1.51931
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33 k 1.0000000000000 stre 65 25 val= 1.95394
34 k 1.0000000000000 stre 65 23 val= 1.95524
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36 k 0.9246613930457 bend 23 25 65 val= 11.29535
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37 k 0.0308235551809 bend 23 25 65 val= 1.01249
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39 k 1.0000000000000 stre 66 26 val= 1.95389
40 k 1.0000000000000 stre 66 24 val= 1.95519
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42 k 0.9246535282831 bend 24 26 66 val= 11.29430
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43 k 0.0310004000563 bend 24 26 66 val= 1.01415
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45 k 1.0000000000000 stre 67 27 val= 1.95218
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63 k 1.0000000000000 stre 4 34 val= 2.10326
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129 f 1.0000000000000 stre 1 63 val= 3.88559
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132 k 1.0000000000000 stre 5 3 val= 2.89401
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141 f 1.0000000000000 stre 1 65 val= 3.94692
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143 k 1.0000000000000 stre 9 11 val= 2.89176
144 k 1.0000000000000 stre 11 13 val= 2.89265
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149 k -0.4082482904639 bend 1 9 65 val= -6.86771
0.4082482904639 bend 65 11 9
-0.4082482904639 bend 9 13 11
0.4082482904639 bend 11 67 13
-0.4082482904639 bend 13 1 67
0.4082482904639 bend 67 65 1
150 k -0.2886751345948 tors 65 9 11 13 val= -0.14718
-0.2886751345948 tors 9 11 13 67
0.5773502691896 tors 11 13 67 1
-0.2886751345948 tors 13 67 1 65
-0.2886751345948 tors 67 1 65 9
0.5773502691896 tors 1 65 9 11
151 k 0.5000000000000 tors 65 9 11 13 val= 14.49903
-0.5000000000000 tors 9 11 13 67
0.5000000000000 tors 13 67 1 65
-0.5000000000000 tors 67 1 65 9
152 k -0.4082482904639 tors 65 9 11 13 val= -52.70979
0.4082482904639 tors 9 11 13 67
-0.4082482904639 tors 11 13 67 1
0.4082482904639 tors 13 67 1 65
-0.4082482904639 tors 67 1 65 9
0.4082482904639 tors 1 65 9 11
153 f -0.4482216845958 bend 65 61 1 val= 0.51142
0.4521241545854 bend 67 63 1
-0.0154987007858 bend 67 61 1
-0.0028111495424 bend 59 63 1
-0.3524146876869 bend 59 61 1
-0.3983070038358 bend 59 65 1
0.3823837391523 bend 55 63 1
0.0379352620546 bend 55 65 1
0.4048851300472 bend 55 67 1
154 f -0.3353966615268 bend 65 61 1 val= -1.18712
-0.3316593093711 bend 67 63 1
-0.6271730062630 bend 67 61 1
0.2507516902055 bend 59 63 1
0.3087772092065 bend 59 61 1
0.1240459328041 bend 59 65 1
0.0276941542613 bend 55 63 1
0.3373439352370 bend 55 65 1
0.3098227506596 bend 55 67 1
155 f 0.1043879079425 bend 65 61 1 val= -1.04667
-0.1679101205309 bend 67 63 1
-0.0402723660429 bend 67 61 1
0.5421195248632 bend 59 63 1
0.2630653541918 bend 59 61 1
-0.3997705825304 bend 59 65 1
0.3981736174530 bend 55 63 1
-0.4920630426045 bend 55 65 1
-0.1889596428567 bend 55 67 1
156 f -0.2582267544728 bend 65 61 1 val= 2.00794
-0.2793571618484 bend 67 63 1
0.4629607319047 bend 67 61 1
0.4702124438122 bend 59 63 1
-0.2327493879460 bend 59 61 1
-0.2099882293141 bend 59 65 1
-0.2045806523953 bend 55 63 1
0.4835788697387 bend 55 65 1
-0.2141892554844 bend 55 67 1
157 f 0.3569914436344 bend 65 61 1 val= 4.12157
-0.3403357703897 bend 67 63 1
-0.0114981253842 bend 67 61 1
0.2494889165237 bend 59 63 1
-0.5516155519267 bend 59 61 1
0.1468792329280 bend 59 65 1
-0.0941976472392 bend 55 63 1
-0.2346988457223 bend 55 65 1
0.5518530375814 bend 55 67 1
158 f 0.3822501886532 bend 65 61 1 val= 1.24389
0.3586711977265 bend 67 63 1
-0.2386424745239 bend 67 61 1
0.1635817112651 bend 59 63 1
0.1391559250234 bend 59 61 1
-0.5182480716117 bend 59 65 1
-0.5586743390093 bend 55 63 1
0.1481778815254 bend 55 65 1
0.1396832898004 bend 55 67 1
159 f 1.0000000000000 stre 2 64 val= 3.88559
160 k 1.0000000000000 stre 64 8 val= 2.81180
161 k 1.0000000000000 stre 8 6 val= 2.89274
162 k 1.0000000000000 stre 6 4 val= 2.89398
163 k 1.0000000000000 stre 4 62 val= 2.81046
164 f 1.0000000000000 stre 62 2 val= 4.00442
165 k -0.2886751345948 bend 2 8 64 val= -6.95931
-0.2886751345948 bend 64 6 8
0.5773502691896 bend 8 4 6
-0.2886751345948 bend 6 62 4
-0.2886751345948 bend 4 2 62
0.5773502691896 bend 62 64 2
166 k 0.5000000000000 bend 2 8 64 val= 0.50714
-0.5000000000000 bend 64 6 8
0.5000000000000 bend 6 62 4
-0.5000000000000 bend 4 2 62
167 k -0.4082482904639 bend 2 8 64 val= -7.03160
0.4082482904639 bend 64 6 8
-0.4082482904639 bend 8 4 6
0.4082482904639 bend 6 62 4
-0.4082482904639 bend 4 2 62
0.4082482904639 bend 62 64 2
168 k -0.2886751345948 tors 64 8 6 4 val= 0.23417
-0.2886751345948 tors 8 6 4 62
0.5773502691896 tors 6 4 62 2
-0.2886751345948 tors 4 62 2 64
-0.2886751345948 tors 62 2 64 8
0.5773502691896 tors 2 64 8 6
169 k 0.5000000000000 tors 64 8 6 4 val= -17.21441
-0.5000000000000 tors 8 6 4 62
0.5000000000000 tors 4 62 2 64
-0.5000000000000 tors 62 2 64 8
170 k -0.4082482904639 tors 64 8 6 4 val= 50.36421
0.4082482904639 tors 8 6 4 62
-0.4082482904639 tors 6 4 62 2
0.4082482904639 tors 4 62 2 64
-0.4082482904639 tors 62 2 64 8
0.4082482904639 tors 2 64 8 6
171 f 1.0000000000000 stre 2 66 val= 3.94692
172 k 1.0000000000000 stre 66 10 val= 2.81058
173 k 1.0000000000000 stre 10 12 val= 2.89173
174 k 1.0000000000000 stre 12 14 val= 2.89262
175 k 1.0000000000000 stre 14 68 val= 2.81387
176 f 1.0000000000000 stre 68 2 val= 3.95400
177 k -0.2886751345948 bend 2 10 66 val= -6.89574
-0.2886751345948 bend 66 12 10
0.5773502691896 bend 10 14 12
-0.2886751345948 bend 12 68 14
-0.2886751345948 bend 14 2 68
0.5773502691896 bend 68 66 2
178 k 0.5000000000000 bend 2 10 66 val= 0.21519
-0.5000000000000 bend 66 12 10
0.5000000000000 bend 12 68 14
-0.5000000000000 bend 14 2 68
179 k -0.4082482904639 bend 2 10 66 val= -6.86684
0.4082482904639 bend 66 12 10
-0.4082482904639 bend 10 14 12
0.4082482904639 bend 12 68 14
-0.4082482904639 bend 14 2 68
0.4082482904639 bend 68 66 2
180 k -0.2886751345948 tors 66 10 12 14 val= 0.14730
-0.2886751345948 tors 10 12 14 68
0.5773502691896 tors 12 14 68 2
-0.2886751345948 tors 14 68 2 66
-0.2886751345948 tors 68 2 66 10
0.5773502691896 tors 2 66 10 12
181 k 0.5000000000000 tors 66 10 12 14 val= -14.49836
-0.5000000000000 tors 10 12 14 68
0.5000000000000 tors 14 68 2 66
-0.5000000000000 tors 68 2 66 10
182 k -0.4082482904639 tors 66 10 12 14 val= 52.70906
0.4082482904639 tors 10 12 14 68
-0.4082482904639 tors 12 14 68 2
0.4082482904639 tors 14 68 2 66
-0.4082482904639 tors 68 2 66 10
0.4082482904639 tors 2 66 10 12
183 f 1.0000000000000 stre 2 60 val= 4.05164
184 f 1.0000000000000 stre 55 1 val= 4.09461
185 f 1.0000000000000 stre 1 59 val= 4.05165
186 f 1.0000000000000 stre 56 2 val= 4.09462
187 f -0.2886751345948 bend 2 57 60 val= -21.03247
-0.2886751345948 bend 57 1 55
0.5773502691896 bend 55 59 1
-0.2886751345948 bend 1 58 59
-0.2886751345948 bend 58 2 56
0.5773502691896 bend 56 60 2
187 f -0.2886751345948 out 2 57 60 12 12 val= -21.03247
-0.2886751345948 out 57 1 55 12 12
0.5773502691896 out 55 59 1 12 12
-0.2886751345948 out 1 58 59 12 32
-0.2886751345948 out 58 2 56 32 21
0.5773502691896 out 56 60 2 12 43
188 f 0.5000000000000 bend 2 57 60 val= 5.62497
-0.5000000000000 bend 57 1 55
0.5000000000000 bend 1 58 59
-0.5000000000000 bend 58 2 56
189 f -0.4082482904639 bend 2 57 60 val= 0.00020
0.4082482904639 bend 57 1 55
-0.4082482904639 bend 55 59 1
0.4082482904639 bend 1 58 59
-0.4082482904639 bend 58 2 56
0.4082482904639 bend 56 60 2
190 f -0.2886751345948 tors 57 55 1 59 val= -0.00008
-0.2886751345948 tors 55 1 59 58
0.5773502691896 tors 1 59 56 2
-0.2886751345948 tors 58 56 2 60
-0.2886751345948 tors 56 2 60 57
0.5773502691896 tors 2 60 55 1
191 f 0.5000000000000 tors 57 55 1 59 val= 0.00009
-0.5000000000000 tors 55 1 59 58
0.5000000000000 tors 58 56 2 60
-0.5000000000000 tors 56 2 60 57
192 f -0.4082482904639 tors 57 55 1 59 val= 4.56261
0.4082482904639 tors 55 1 59 58
-0.4082482904639 tors 1 59 56 2
0.4082482904639 tors 58 56 2 60
-0.4082482904639 tors 56 2 60 57
0.4082482904639 tors 2 60 55 1
193 f -0.4482197370319 bend 66 62 2 val= 0.51145
0.4521238949829 bend 68 64 2
-0.0154972373207 bend 68 62 2
-0.0028113105223 bend 60 64 2
-0.3524147859869 bend 60 62 2
-0.3983092301171 bend 60 66 2
0.3823844852294 bend 56 64 2
0.0379365041974 bend 56 66 2
0.4048845341767 bend 56 68 2
194 f -0.3353983494195 bend 66 62 2 val= -1.18724
-0.3316623793174 bend 68 64 2
-0.6271718381785 bend 68 62 2
0.2507589788774 bend 60 64 2
0.3087785318114 bend 60 62 2
0.1240391570668 bend 60 66 2
0.0276969775968 bend 56 64 2
0.3373390371934 bend 56 66 2
0.3098205778903 bend 56 68 2
195 f 0.1043913101384 bend 66 62 2 val= -1.04656
-0.1679068624904 bend 68 64 2
-0.0402627029496 bend 68 62 2
0.5421213790985 bend 60 64 2
0.2630612702883 bend 60 62 2
-0.3997753384732 bend 60 66 2
0.3981682149407 bend 56 64 2
-0.4920631450589 bend 56 66 2
-0.1889641386097 bend 56 68 2
196 f -0.2582255188562 bend 66 62 2 val= 2.00796
-0.2793514296204 bend 68 64 2
0.4629622510342 bend 68 62 2
0.4702070251842 bend 60 64 2
-0.2327484655637 bend 60 62 2
-0.2099889644187 bend 60 66 2
-0.2045871759648 bend 56 64 2
0.4835830374800 bend 56 66 2
-0.2141914742879 bend 56 68 2
197 f 0.3569907569408 bend 66 62 2 val= 4.12154
-0.3403366128333 bend 68 64 2
-0.0114961565088 bend 68 62 2
0.2494912440834 bend 60 64 2
-0.5516166922808 bend 60 62 2
0.1468767911561 bend 60 66 2
-0.0941997464206 bend 56 64 2
-0.2346961874477 bend 56 66 2
0.5518522332328 bend 56 68 2
198 f 0.3822517134629 bend 66 62 2 val= 1.24397
0.3586741899628 bend 68 64 2
-0.2386444959442 bend 68 62 2
0.1635762145490 bend 60 64 2
0.1391576214543 bend 60 62 2
-0.5182445192123 bend 60 66 2
-0.5586746717462 bend 56 64 2
0.1481783844468 bend 56 66 2
0.1396840428544 bend 56 68 2
198 non zero eigenvalues of BmBt
1 6.110115677 1 0
1
2 6.042297878 2 0
2
3 5.597098915 3 0
3
4 5.595124188 4 0
4
5 5.298953382 5 0
5
6 4.899196424 6 0
6
7 4.460479087 7 0
7
8 4.459716918 8 0
8
9 4.437833509 9 0
9
10 4.409257064 10 0
10
11 4.373939260 11 0
11
12 4.373866365 12 0
12
13 4.298841200 13 0
13
14 4.285866584 14 0
14
15 4.115330328 15 0
15
16 4.114482131 16 0
16
17 4.059921189 17 0
17
18 4.055679885 18 0
18
19 4.006438847 19 0
19
20 4.006288589 20 0
20
21 3.784111848 21 0
21
22 3.743243858 22 0
22
23 3.632158686 23 0
23
24 3.631515269 24 0
24
25 3.544423190 25 0
25
26 3.535708089 26 0
26
27 3.498634925 27 0
27
28 3.485756892 28 0
28
29 3.385765813 29 0
29
30 3.270188337 30 0
30
31 3.179861514 31 0
31
32 3.139770252 32 0
32
33 3.080085421 33 0
33
34 3.033492891 34 0
34
35 3.024804832 35 0
35
36 2.997682015 36 0
36
37 2.973609086 37 0
37
38 2.972722282 38 0
38
39 2.940829326 39 0
39
40 2.918904916 40 0
40
41 2.862133134 41 0
41
42 2.747221176 42 0
42
43 2.699351704 43 0
43
44 2.685928655 44 0
44
45 2.630216614 45 0
45
46 2.583671635 46 0
46
47 2.580863482 47 0
47
48 2.547654726 48 0
48
49 2.413425990 49 0
49
50 2.411205389 50 0
50
51 2.339846904 51 0
51
52 2.286432099 52 0
52
53 2.282302710 53 0
53
54 2.242704536 54 0
54
55 2.213592221 55 0
55
56 2.088248528 56 0
56
57 2.035693657 57 0
57
58 2.024040925 58 0
58
59 1.999946562 59 0
59
60 1.950525377 60 0
60
61 1.861778563 61 0
61
62 1.829067472 62 0
62
63 1.813537106 63 0
63
64 1.724961425 64 0
64
65 1.723585939 65 0
65
66 1.710314693 66 0
66
67 1.704370111 67 0
67
68 1.694026728 68 0
68
69 1.686032395 69 0
69
70 1.675421263 70 0
70
71 1.356123042 71 0
71
72 1.313782911 72 0
72
73 1.248390135 73 0
73
74 1.180553432 74 0
74
75 1.097467626 75 0
75
76 1.013838557 76 0
76
77 0.839184657 77 0
77
78 0.838558989 78 0
78
79 0.833858647 79 0
79
80 0.828780425 80 0
80
81 0.825669289 81 0
81
82 0.807878369 82 0
82
83 0.806981101 83 0
83
84 0.805904764 84 0
84
85 0.805493315 85 0
85
86 0.780209377 86 0
86
87 0.779588525 87 0
87
88 0.775663579 88 0
88
89 0.774451662 89 0
89
90 0.772072373 90 0
90
91 0.768819693 91 0
91
92 0.766503564 92 0
92
93 0.764544281 93 0
93
94 0.763814085 94 0
94
95 0.758042631 95 0
95
96 0.757011264 96 0
96
97 0.755036294 97 0
97
98 0.697624023 98 0
98
99 0.653935929 99 0
99
100 0.642466105 100 0
100
101 0.641975363 101 0
101
102 0.620318843 102 0
102
103 0.575948985 103 0
103
104 0.573906627 104 0
104
105 0.570912011 105 0
105
106 0.563564048 106 0
106
107 0.455323285 107 0
107
108 0.452023704 108 0
108
109 0.446318829 109 0
109
110 0.444539169 110 0
110
111 0.438876138 111 0
111
112 0.437407945 112 0
112
113 0.419151423 113 0
113
114 0.418202685 114 0
114
115 0.405611272 115 0
115
116 0.405483112 116 0
116
117 0.404078465 117 0
117
118 0.403323713 118 0
118
119 0.394017549 119 0
119
120 0.392984114 120 0
120
121 0.387766489 121 0
121
122 0.386618078 122 0
122
123 0.383807232 123 0
123
124 0.380844493 124 0
124
125 0.369071796 125 0
125
126 0.356750719 126 0
126
127 0.353930951 127 0
127
128 0.353122091 128 0
128
129 0.351971126 129 0
129
130 0.350124949 130 0
130
131 0.330419593 131 0
131
132 0.327801074 132 0
132
133 0.317372304 133 0
133
134 0.313911594 134 0
134
135 0.313699768 135 0
135
136 0.300094440 136 0
136
137 0.299192375 137 0
137
138 0.285087891 138 0
138
139 0.273995128 139 0
139
140 0.273550259 140 0
140
141 0.272309766 141 0
141
142 0.271255342 142 0
142
143 0.270402607 143 0
143
144 0.265587554 144 0
144
145 0.265375351 145 0
145
146 0.264493912 146 0
146
147 0.258770582 147 0
147
148 0.258527297 148 0
148
149 0.258078668 149 0
149
150 0.254857487 150 0
150
151 0.241091057 151 0
151
152 0.240789860 152 0
152
153 0.236752386 153 0
153
154 0.235624966 154 0
154
155 0.229896855 155 0
155
156 0.216286003 156 0
156
157 0.205960485 157 0
157
158 0.191551534 158 0
158
159 0.183366255 159 0
159
160 0.182898980 160 0
160
161 0.127157778 161 0
161
162 0.125725885 162 0
162
163 0.122541314 163 0
163
164 0.104645760 164 0
164
165 0.103396493 165 0
165
166 0.084898378 166 0
166
167 0.084449061 167 0
167
168 0.082543173 168 0
168
169 0.079898586 169 0
169
170 0.078551525 170 0
170
171 0.076695387 171 0
171
172 0.070608363 172 0
172
173 0.067104304 173 0
173
174 0.063527762 174 0
174
175 0.060695051 175 0
175
176 0.060569278 176 0
176
177 0.060300639 177 0
177
178 0.059702754 178 0
178
179 0.055709423 179 0
179
180 0.053630213 180 0
180
181 0.050712384 181 0
181
182 0.050593731 182 0
182
183 0.048974148 183 0
183
184 0.048079514 184 0
184
185 0.038107252 185 0
185
186 0.037942357 186 0
186
187 0.019032301 187 0
187
188 0.016030995 188 0
188
189 0.013532659 189 0
189
190 0.011105580 190 0
190
191 0.009701442 191 0
191
192 0.008801764 192 0
192
193 0.007612097 193 0
193
194 0.006721472 194 0
194
195 0.004342463 195 0
195
196 0.004040062 196 0
196
197 0.002137494 197 0
197
198 0.001254059 198 0
198
Output text
1<comment class="example.output" id="restrictions">
2 <module cmlx:templateRef="restrictions">
3 <module cmlx:templateRef="internals">
4 <list cmlx:templateRef="bond">
5 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">55</scalar>
6 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">57</scalar>
7 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.1606968318</scalar>
8 </list>
9 <list cmlx:templateRef="bond">
10 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">57</scalar>
11 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">60</scalar>
12 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.22066846121</scalar>
13 </list>
14 <list cmlx:templateRef="bond">
15 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
16 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">58</scalar>
17 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.1606968318</scalar>
18 </list>
19 <list cmlx:templateRef="bond">
20 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">58</scalar>
21 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">59</scalar>
22 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">1.22065787767</scalar>
23 </list>
24 <list cmlx:templateRef="bond">
25 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">1</scalar>
26 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
27 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.05616485943</scalar>
28 </list>
29 <list cmlx:templateRef="bond">
30 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">61</scalar>
31 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">1</scalar>
32 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.11904167057</scalar>
33 </list>
34 <list cmlx:templateRef="bond">
35 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">1</scalar>
36 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">65</scalar>
37 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.08861928484</scalar>
38 </list>
39 <list cmlx:templateRef="bond">
40 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
41 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">1</scalar>
42 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:angstrom">2.092365858</scalar>
43 </list>
44 <list cmlx:templateRef="angle">
45 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">65</scalar>
46 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
47 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
48 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
49 </list>
50 <list cmlx:templateRef="angle">
51 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
52 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
53 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
54 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
55 </list>
56 <list cmlx:templateRef="angle">
57 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">67</scalar>
58 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
59 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
60 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
61 </list>
62 <list cmlx:templateRef="angle">
63 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
64 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">63</scalar>
65 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
66 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
67 </list>
68 <list cmlx:templateRef="angle">
69 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">59</scalar>
70 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">61</scalar>
71 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">1</scalar>
72 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">0.51142</scalar>
73 </list>
74 <list cmlx:templateRef="angle">
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823 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
824 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">-1.04656</scalar>
825 </list>
826 <list cmlx:templateRef="angle">
827 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">66</scalar>
828 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
829 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
830 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
831 </list>
832 <list cmlx:templateRef="angle">
833 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
834 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
835 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
836 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
837 </list>
838 <list cmlx:templateRef="angle">
839 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
840 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
841 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
842 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
843 </list>
844 <list cmlx:templateRef="angle">
845 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
846 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
847 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
848 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
849 </list>
850 <list cmlx:templateRef="angle">
851 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
852 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
853 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
854 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
855 </list>
856 <list cmlx:templateRef="angle">
857 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
858 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
859 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
860 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
861 </list>
862 <list cmlx:templateRef="angle">
863 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
864 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
865 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
866 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
867 </list>
868 <list cmlx:templateRef="angle">
869 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
870 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
871 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
872 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
873 </list>
874 <list cmlx:templateRef="angle">
875 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
876 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">68</scalar>
877 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
878 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">2.00796</scalar>
879 </list>
880 <list cmlx:templateRef="angle">
881 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">66</scalar>
882 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
883 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
884 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
885 </list>
886 <list cmlx:templateRef="angle">
887 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
888 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
889 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
890 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
891 </list>
892 <list cmlx:templateRef="angle">
893 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
894 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
895 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
896 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
897 </list>
898 <list cmlx:templateRef="angle">
899 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
900 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
901 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
902 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
903 </list>
904 <list cmlx:templateRef="angle">
905 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
906 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
907 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
908 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
909 </list>
910 <list cmlx:templateRef="angle">
911 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
912 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
913 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
914 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
915 </list>
916 <list cmlx:templateRef="angle">
917 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
918 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
919 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
920 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
921 </list>
922 <list cmlx:templateRef="angle">
923 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
924 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
925 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
926 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
927 </list>
928 <list cmlx:templateRef="angle">
929 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
930 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">68</scalar>
931 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
932 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">4.12154</scalar>
933 </list>
934 <list cmlx:templateRef="angle">
935 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">66</scalar>
936 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
937 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
938 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
939 </list>
940 <list cmlx:templateRef="angle">
941 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
942 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
943 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
944 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
945 </list>
946 <list cmlx:templateRef="angle">
947 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">68</scalar>
948 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
949 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
950 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
951 </list>
952 <list cmlx:templateRef="angle">
953 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
954 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
955 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
956 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
957 </list>
958 <list cmlx:templateRef="angle">
959 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
960 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">62</scalar>
961 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
962 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
963 </list>
964 <list cmlx:templateRef="angle">
965 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">60</scalar>
966 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
967 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
968 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
969 </list>
970 <list cmlx:templateRef="angle">
971 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
972 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">64</scalar>
973 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
974 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
975 </list>
976 <list cmlx:templateRef="angle">
977 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
978 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">66</scalar>
979 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
980 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
981 </list>
982 <list cmlx:templateRef="angle">
983 <scalar dataType="xsd:integer" dictRef="t:atomIndex1">56</scalar>
984 <scalar dataType="xsd:integer" dictRef="t:atomIndex2">68</scalar>
985 <scalar dataType="xsd:integer" dictRef="t:atomIndex3">2</scalar>
986 <scalar dataType="xsd:double" dictRef="t:value" units="nonsi:degree">1.24397</scalar>
987 </list>
988 </module>
989 </module>
990 </comment>
Template definition
1<templateList> <template id="internals" pattern=".*definitions\sof\sredundant\sinternals.*" endPattern="\s*\u0024.*" repeat="*" endOffset="1"> <templateList> <template id="bondGroup" pattern=".*f.*stre.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*"> <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+stre{I,t:atomIndex1}{I,t:atomIndex2}val={F,t:value}</record> <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+stre{I,t:atomIndex1}{I,t:atomIndex2}</record> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="bond" />
2 </template> <template id="angleGroup" pattern=".*f.*bend.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*"> <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+bend{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}val={F,t:value}</record> <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+bend{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}</record> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="angle" />
3 </template> <template id="dihedralGroup" pattern=".*f.*tors.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*"> <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+tors{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}val={F,t:value}</record> <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+tors{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}</record> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="dihedral" />
4 </template> <template id="outofplaneGroup" pattern=".*f.*out.*" endPattern=".*val=.*" endPattern2="\s*\u0024.*" endPattern3="~" endOffset="0" repeat="*"> <record id="withVal">\s*\d+\s+f\s+-*\d+\.\d+\s+out{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}{I,t:atomIndex5}val={F,t:value}</record> <record repeat="*" id="noVal">\s+-*\d+\.\d+\s+out{I,t:atomIndex1}{I,t:atomIndex2}{I,t:atomIndex3}{I,t:atomIndex4}{I,t:atomIndex5}</record> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='noVal']/cml:list" elementName="cml:scalar" dictRef="t:value" value="$string(../../cml:list[@cmlx:templateRef='withVal']//cml:scalar[@dictRef='t:value'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef = 'withVal' or @cmlx:templateRef='noVal']/cml:list" name="cmlx:templateRef" value="outofplane" />
5 </template>
6 </templateList> <transform process="addAttribute" xpath=".//cml:scalar[@dictRef='t:value' and not(@dataType)]" name="dataType" value="xsd:double" /> <transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='bond' or @cmlx:templateRef='angle' or @cmlx:templateRef='dihedral' or @cmlx:templateRef='outofplane']" repeat="2" /> <transform process="operateScalar" xpath=".//cml:list[@cmlx:templateRef='bond']/cml:scalar[@dictRef='t:value']" args="operator=multiply operand=0.529177" /> <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='bond']/cml:scalar[@dictRef='t:value']" value="nonsi:angstrom" /> <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" /> <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='dihedral']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" /> <transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='outofplane']/cml:scalar[@dictRef='t:value']" value="nonsi:degree" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" />
7 </template>
8 </templateList>