bonds

Orca log

Table 397. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idbonds
nameMayer bond orders larger than 0.1
pattern\s*Mayer\sbond\sorders\slarger\sthan\s.*
endPattern\s*
endPattern2~
endOffset0
repeat*
xml:basebonds.xml


Input. 

  Mayer bond orders larger than 0.1
B(  0-O ,  2-H ) :   0.9898 B(  0-O ,  3-H ) :   0.9071 B(  1-O ,  4-H ) :   0.8801 
B(  1-O ,  5-H ) :   0.9839 B(  1-O , 33-H ) :   0.1848 B(  3-H ,  6-O ) :   0.1409 
B(  4-H ,  6-O ) :   0.1800 B(  6-O ,  7-C ) :   1.3907 B(  6-O , 40-H ) :   0.1566 
B(  7-C ,  8-C ) :   1.0247 B(  7-C , 10-H ) :   0.8911 B(  7-C , 20-C ) :   0.5980 
B(  8-C ,  9-C ) :   1.1090 B(  8-C , 11-H ) :   0.9202 B(  8-C , 12-H ) :   0.9273 
B(  9-C , 13-H ) :   0.9649 B(  9-C , 14-H ) :   0.9589 B(  9-C , 15-H ) :   0.9474 
B( 16-O , 18-N ) :   0.1147 B( 16-O , 26-C ) :   2.0236 B( 17-N , 21-C ) :   1.4568 
B( 17-N , 22-C ) :   0.9096 B( 17-N , 25-C ) :   0.9178 B( 18-N , 26-C ) :   1.3955 
B( 18-N , 39-H ) :   0.9143 B( 18-N , 40-H ) :   0.8496 B( 19-C , 20-C ) :   1.0614 
B( 19-C , 27-H ) :   0.9549 B( 19-C , 28-H ) :   0.9496 B( 19-C , 29-H ) :   0.9517 
B( 20-C , 21-C ) :   1.2532 B( 20-C , 30-H ) :   0.9059 B( 21-C , 31-H ) :   0.9486 
B( 22-C , 23-C ) :   1.0878 B( 22-C , 32-H ) :   0.9320 B( 22-C , 33-H ) :   0.8878 
B( 23-C , 24-C ) :   1.0882 B( 23-C , 34-H ) :   0.9322 B( 23-C , 35-H ) :   0.9356 
B( 24-C , 25-C ) :   1.0522 B( 24-C , 36-H ) :   0.9353 B( 24-C , 37-H ) :   0.9328 
B( 25-C , 26-C ) :   0.8818 B( 25-C , 38-H ) :   0.8971
	

Output text. 

<comment class="example.output" id="bonds">	
		<module cmlx:templateRef="bonds">
            <array dataType="xsd:double" dictRef="x:distance" size="44">0.9898 0.9071 0.8801 0.9839 0.1848 0.1409 0.1800 1.3907 0.1566 1.0247 0.8911 0.5980 1.1090 0.9202 0.9273 0.9649 0.9589 0.9474 0.1147 2.0236 1.4568 0.9096 0.9178 1.3955 0.9143 0.8496 1.0614 0.9549 0.9496 0.9517 1.2532 0.9059 0.9486 1.0878 0.9320 0.8878 1.0882 0.9322 0.9356 1.0522 0.9353 0.9328 0.8818 0.8971</array>
            <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="44">0 2 0 3 1 4 1 5 1 33 3 6 4 6 6 7 6 40 7 8 7 10 7 20 8 9 8 11 8 12 9 13 9 14 9 15 16 18 16 26 17 21 17 22 17 25 18 26 18 39 18 40 19 20 19 27 19 28 19 29 20 21 20 30 21 31 22 23 22 32 22 33 23 24 23 34 23 35 24 25 24 36 24 37 25 26 25 38</matrix>
         </module>
	</comment>