geometry

Table 361. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idgeometry
nameAtomic coordinates (in angstroms)
pattern\s*CARTESIAN\sCOORDINATES\s\(ANGSTROEM\)
endPattern\s*
repeat*
xml:baseatomiccoordinates.xml


Input. 

---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
  Cu     0.000000    0.000000    2.596298
  Cu     0.000000    0.000000   -2.596298
  N      1.403778    0.000000    1.157614
  N     -1.403778    0.000000    1.157614
  N      1.403778    0.000000   -1.157614
  N     -1.403778    0.000000   -1.157614
  N      1.403754    0.000000    0.000000
  N     -1.403754    0.000000    0.000000
  N      1.433693    0.000000    4.064581
  N     -1.433693    0.000000    4.064581
  N      1.433693    0.000000   -4.064581
  N     -1.433693    0.000000   -4.064581
  N      0.000000   -2.243659    2.539065
  N      0.000000    2.243659   -2.539065
  H      1.990565    0.709744    3.993129
  H     -1.990565    0.709744    3.993129
  H      1.990565   -0.709744   -3.993129
  H     -1.990565   -0.709744   -3.993129
  H      1.014016    0.000000    4.916817
  H     -1.014016    0.000000    4.916817
  H      1.014016    0.000000   -4.916817
  H     -1.014016    0.000000   -4.916817
  H      1.959943   -0.841008    3.963249
  H     -1.959943   -0.841008    3.963249
  H      1.959943    0.841008   -3.963249
  H     -1.959943    0.841008   -3.963249
  H      0.000000   -2.583062    3.426368
  H      0.000000    2.583062   -3.426368
  H      0.775671   -2.548803    2.083302
  H     -0.775671   -2.548803    2.083302
  H      0.775671    2.548803   -2.083302
  H     -0.775671    2.548803   -2.083302

	

Input. 

      	
	

Warning

Current template has input comments defined but it's output is missing, please notify data architects.