coord

Table 533. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

None implementation


Table attributesTable. Template attributes

AttributeValue
source Turbomole coord file
idcoord
pattern\s*\u0024coord.*
endPattern\s*\u0024.*
endPattern2~
xml:basegeometry.xml


Input. 

	$coord
    0.00000037685842      0.07866298166049      0.00000054034659  fe
    1.52740502759041     -2.69705186740936      1.92437562092059  n
   -1.52740489934826     -2.69705074540448     -1.92437564937764  n
    1.77137261691918      2.82221843644650      1.88785314045350  n
   -1.77137235744183      2.82221772725339     -1.88785264642404  n
    3.19827548938260      0.13442737860953     -1.95697332042875  n
   -3.19827435978457      0.13442775213859      1.95697495527244  n
    1.19039011116769     -9.11298580293163      1.63144176925056  h
   -1.19039462129127     -9.11298484020169     -1.63144273997296  h
    4.08414880520878     -8.70520095040660      5.27862531440302  h
   -4.08414957284153     -8.70519726951407     -5.27862896431597  h
    5.35320473779842     -4.31550574739281      6.76344307998224  h
   -5.35320390921665     -4.31550093121459     -6.76344479682577  h
    3.61694109576971     -0.60500395270409      4.51988903573552  h
   -3.61693869125719     -0.60500080755533     -4.51988921323139  h
    1.34055608211228      7.01677072833620      6.65505499856825  h
   -1.34055985071239      7.01676340509252     -6.65506066728911  h
    7.51403389910493      5.58893715830442      1.52088382903444  h
   -7.51403364457010      5.58893624337791     -1.52088288481497  h
    5.75804587296380      8.00511798543840      5.15377364572557  h
   -5.75804644265806      8.00511633123658     -5.15377356507942  h
    1.08838447931542      3.63585540757822     -4.43592630782562  h
   -1.08838383501949      3.63585506270547      4.43592756137219  h
    8.77015963087170      3.22046779077819     -1.47935775833655  h
   -8.77016044372550      3.22046405536060      1.47935627107002  h
    9.79734678962983      0.38350265969761     -5.09000563918534  h
   -9.79734678457725      0.38349999114723      5.09000519088103  h
    6.46754432451455     -2.65448170035549     -6.64468664868218  h
   -6.46754134769719     -2.65447860781796      6.64469122144949  h
    2.26128506419479     -2.69526753634993     -4.49037490987498  h
   -2.26128211448934     -2.69526395429759      4.49037952298527  h
    0.82476504102230     -5.05900384193731      1.06435432946773  c
   -0.82476672459129     -5.05900324690595     -1.06435455212247  c
    1.75736982845738     -7.24501610197377      2.29787766711831  c
   -1.75737244113428     -7.24501461922942     -2.29787877368171  c
    3.36496091111168     -7.01927609482219      4.32582663945483  c
   -3.36496223005144     -7.01927311842379     -4.32582862535002  c
    4.07649680892098     -4.57834831511428      5.16460353493272  c
   -4.07649649130451     -4.57834470854445     -5.16460505094440  c
    3.11535640695825     -2.51322389266332      3.91019681712375  c
   -3.11535535157598     -2.51322122424265     -3.91019739870428  c
    0.82477014821196      4.12609063848713      3.83325272963714  c
   -0.82477042287184      4.12608925094202     -3.83325293829268  c
    4.13339184273605      3.32813359013326      1.05580003898144  c
   -4.13339159365155      3.32813265203853     -1.05579947246377  c
    2.18670088429156      6.00400799344061      5.06705128382920  c
   -2.18670236466055      6.00400459080191     -5.06705322004795  c
    5.60887277233708      5.18959569136544      2.20175655150295  c
   -5.60887280168220      5.18959441895569     -2.20175614585670  c
    4.62523088485233      6.54221632570719      4.23234417304585  c
   -4.62523179273252      6.54221384131814     -4.23234498263590  c
    4.96153963699394      1.77104412512086     -1.09464327279428  c
   -4.96153915841629      1.77104331421845      1.09464400934576  c
    7.35362021032222      1.90130601955813     -2.19101259615738  c
   -7.35362015239938      1.90130402150021      2.19101253330257  c
    7.92921183487442      0.31104812063294     -4.20881641297187  c
   -7.92921125127792      0.31104685872170      4.20881707247278  c
    6.09761410594475     -1.36899555676748     -5.07171255799581  c
   -6.09761214548932     -1.36899416780941      5.07171548311173  c
    3.75120875727131     -1.40290235672080     -3.88440444554573  c
   -3.75120668123897     -1.40290044706984      3.88440759645252  c	
	

Output text. 

<comment class="example.output" id="coord">
	  <module cmlx:lineCount="62" cmlx:templateRef="coord">
	    <molecule id="initial">
	      <atomArray>
	        <atom id="a1" x3="1.9942480812034E-7" y3="0.04162664064615312" z3="2.8593898745642996E-7" elementType="Fe" />
	        <atom id="a2" x3="0.8082676102852104" y3="-1.427217816040083" z3="1.018335317951895" elementType="N" />
	        <atom id="a3" x3="-0.8082675424224143" y3="-1.4272172223009065" z3="-1.0183353330107114" elementType="N" />
	        <atom id="a4" x3="0.9373696473034409" y3="1.4934530855434496" z3="0.9990084613057617" elementType="N" />
	        <atom id="a5" x3="-0.9373695099939954" y3="1.4934527102547672" z3="-0.9990081998767342" elementType="N" />
	        <atom id="a6" x3="1.6924538286450161" y3="0.07113587693045526" z3="-1.0355852707845248" elementType="N" />
	        <atom id="a7" x3="-1.6924532308877196" y3="0.07113607459344265" z3="1.035586135906204" elementType="N" />
	        <atom id="a8" x3="0.6299270678573847" y3="-4.822382488237952" z3="0.8633214611267036" elementType="H" />
	        <atom id="a9" x3="-0.6299294545110503" y3="-4.82238197878341" z3="-0.8633219748106711" elementType="H" />
	        <atom id="a10" x3="2.161237612293967" y3="-4.606592123333313" z3="2.793327107999847" elementType="H" />
	        <atom id="a11" x3="-2.161238018507562" y3="-4.6065901754896466" z3="-2.793329039449832" elementType="H" />
	        <atom id="a12" x3="2.832792823533955" y3="-2.283666384888085" z3="3.5790585187357618" elementType="H" />
	        <atom id="a13" x3="-2.832792385067539" y3="-2.283663836277343" z3="-3.57905942724987" elementType="H" />
	        <atom id="a14" x3="1.914002038236128" y3="-0.3201541766800923" z3="2.3918213202634155" elementType="H" />
	        <atom id="a15" x3="-1.914000765823406" y3="-0.3201525123397069" z3="-2.3918214141901473" elementType="H" />
	        <atom id="a16" x3="0.70939144586393" y3="3.7131136837087655" z3="3.521702038977351" elementType="H" />
	        <atom id="a17" x3="-0.7093934401204304" y3="3.7131098084166445" z3="-3.5217050387340496" elementType="H" />
	        <atom id="a18" x3="3.9762539166266495" y3="2.957536998620058" z3="0.8048167419969579" elementType="H" />
	        <atom id="a19" x3="-3.9762537819326718" y3="2.9575365144619923" z3="-0.8048162423377314" elementType="H" />
	        <atom id="a20" x3="3.047025440917365" y3="4.236124320180336" z3="2.72725847652412" elementType="H" />
	        <atom id="a21" x3="-3.047025742386464" y3="4.23612344481478" z3="-2.727258433848032" elementType="H" />
	        <atom id="a22" x3="0.575948033610696" y3="1.9240110570160196" z3="-2.3473901757962383" elementType="H" />
	        <atom id="a23" x3="-0.5759476926641087" y3="1.9240108745172926" z3="2.3473908391442513" elementType="H" />
	        <atom id="a24" x3="4.640966762985793" y3="1.7041974841206302" z3="-0.7828421004832605" elementType="H" />
	        <atom id="a25" x3="-4.640967193129328" y3="1.7041955074235562" z3="0.78284131345602" elementType="H" />
	        <atom id="a26" x3="5.184530582095944" y3="0.20294078695080217" z3="-2.6935139141271804" elementType="H" />
	        <atom id="a27" x3="-5.184530579422236" y3="0.20293937481531774" z3="2.6935136768948507" elementType="H" />
	        <atom id="a28" x3="3.4224757030136357" y3="-1.4046906627490172" z3="-3.51621534668969" elementType="H" />
	        <atom id="a29" x3="-3.422474127750356" y3="-1.4046890262492846" z3="3.516217766492977" elementType="H" />
	        <atom id="a30" x3="1.1966200464154064" y3="-1.426273589083047" z3="-2.376203123682912" elementType="H" />
	        <atom id="a31" x3="-1.1966184854991253" y3="-1.4262716935433357" z3="2.3762055648347764" elementType="H" />
	        <atom id="a32" x3="0.43644669011305764" y3="-2.67710847606486" z3="0.5632318310047449" elementType="C" />
	        <atom id="a33" x3="-0.43644758101904507" y3="-2.6771081611879497" z3="-0.5632319488285124" elementType="C" />
	        <atom id="a34" x3="0.929959693713591" y3="-3.833895885794174" z3="1.215984010252666" elementType="C" />
	        <atom id="a35" x3="-0.9299610762821149" y3="-3.8338951011599667" z3="-1.2159845958205664" elementType="C" />
	        <atom id="a36" x3="1.7806599200593454" y3="-3.714439466029722" z3="2.2891279635867883" elementType="C" />
	        <atom id="a37" x3="-1.7806606180119309" y3="-3.714437890988146" z3="-2.2891290144768477" elementType="C" />
	        <atom id="a38" x3="2.1571883518543773" y3="-2.4227566263472293" z3="2.732989404805092" elementType="C" />
	        <atom id="a39" x3="-2.1571881837790468" y3="-2.4227547178334268" z3="-2.7329902070436045" elementType="C" />
	        <atom id="a40" x3="1.648574957364946" y3="-1.3299402798478979" z3="2.069186221095095" elementType="C" />
	        <atom id="a41" x3="-1.6485743988809223" y3="-1.3299388677810529" z3="-2.069186528854135" elementType="C" />
	        <atom id="a42" x3="0.4364493927203604" y3="2.183432265802704" z3="2.028469179711193" elementType="C" />
	        <atom id="a43" x3="-0.4364495380640517" y3="2.1834315315457458" z3="-2.0284692901269055" elementType="C" />
	        <atom id="a44" x3="2.187295895163535" y3="1.761171748825948" z3="0.5587050972280815" elementType="C" />
	        <atom id="a45" x3="-2.187295763353746" y3="1.7611712524077932" z3="-0.5587047974399605" elementType="C" />
	        <atom id="a46" x3="1.157151813846755" y3="3.177182937944922" z3="2.681366997222885" elementType="C" />
	        <atom id="a47" x3="-1.157152597223976" y3="3.1771811373467824" z3="-2.681368021825314" elementType="C" />
	        <atom id="a48" x3="2.9680864670470193" y3="2.7462146791696895" z3="1.1651189266546766" elementType="C" />
	        <atom id="a49" x3="-2.9680864825757816" y3="2.746214005839715" z3="-1.165118711996011" elementType="C" />
	        <atom id="a50" x3="2.4475658039535015" y3="3.4619904085887536" z3="2.2396591924598837" elementType="C" />
	        <atom id="a51" x3="-2.4475662843828165" y3="3.4619890939072095" z3="-2.2396596208763175" elementType="C" />
	        <atom id="a52" x3="2.6255326604855425" y3="0.9371958169990813" z3="-0.5792600431674587" elementType="C" />
	        <atom id="a53" x3="-2.625532407233257" y3="0.9371953878881768" z3="0.5792604329335612" elementType="C" />
	        <atom id="a54" x3="3.8913666820376815" y3="1.0061274155117126" z3="-1.1594334725967739" elementType="C" />
	        <atom id="a55" x3="-3.8913666513862464" y3="1.0061263581854165" z3="1.159433439335454" elementType="C" />
	        <atom id="a56" x3="4.195956531143341" y3="0.1645995113321773" z3="-2.227208842967215" elementType="C" />
	        <atom id="a57" x3="-4.195956222317496" y3="0.16459884355777304" z3="2.227209191959928" elementType="C" />
	        <atom id="a58" x3="3.226717139741525" y3="-0.7244409617435448" z3="-2.683833636302549" elementType="C" />
	        <atom id="a59" x3="-3.2267161023136017" y3="-0.7244402267388802" z3="2.6838351842066164" elementType="C" />
	        <atom id="a60" x3="1.9850533965465602" y3="-0.7423836604224429" z3="-2.055537491280553" elementType="C" />
	        <atom id="a61" x3="-1.9850522979579945" y3="-0.7423826498790768" z3="2.0555391586679552" elementType="C" />
	      </atomArray>
	      <formula formalCharge="0" concise="C 30 H 24 Fe 1 N 6">
	        <atomArray elementType="C H Fe N" count="30.0 24.0 1.0 6.0" />
	      </formula>
	      <bondArray>
	        <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
	        <bond atomRefs2="a1 a3" id="a1_a3" order="S" />
	        <bond atomRefs2="a1 a4" id="a1_a4" order="S" />
	        <bond atomRefs2="a1 a5" id="a1_a5" order="S" />
	        <bond atomRefs2="a1 a6" id="a1_a6" order="S" />
	        <bond atomRefs2="a1 a7" id="a1_a7" order="S" />
	        <bond atomRefs2="a2 a32" id="a2_a32" order="S" />
	        <bond atomRefs2="a2 a40" id="a2_a40" order="S" />
	        <bond atomRefs2="a3 a33" id="a3_a33" order="S" />
	        <bond atomRefs2="a3 a41" id="a3_a41" order="S" />
	        <bond atomRefs2="a4 a42" id="a4_a42" order="S" />
	        <bond atomRefs2="a4 a44" id="a4_a44" order="S" />
	        <bond atomRefs2="a5 a43" id="a5_a43" order="S" />
	        <bond atomRefs2="a5 a45" id="a5_a45" order="S" />
	        <bond atomRefs2="a6 a52" id="a6_a52" order="S" />
	        <bond atomRefs2="a6 a60" id="a6_a60" order="S" />
	        <bond atomRefs2="a7 a53" id="a7_a53" order="S" />
	        <bond atomRefs2="a7 a61" id="a7_a61" order="S" />
	        <bond atomRefs2="a8 a34" id="a8_a34" order="S" />
	        <bond atomRefs2="a9 a35" id="a9_a35" order="S" />
	        <bond atomRefs2="a10 a36" id="a10_a36" order="S" />
	        <bond atomRefs2="a11 a37" id="a11_a37" order="S" />
	        <bond atomRefs2="a12 a38" id="a12_a38" order="S" />
	        <bond atomRefs2="a13 a39" id="a13_a39" order="S" />
	        <bond atomRefs2="a14 a40" id="a14_a40" order="S" />
	        <bond atomRefs2="a15 a41" id="a15_a41" order="S" />
	        <bond atomRefs2="a16 a46" id="a16_a46" order="S" />
	        <bond atomRefs2="a17 a47" id="a17_a47" order="S" />
	        <bond atomRefs2="a18 a48" id="a18_a48" order="S" />
	        <bond atomRefs2="a19 a49" id="a19_a49" order="S" />
	        <bond atomRefs2="a20 a50" id="a20_a50" order="S" />
	        <bond atomRefs2="a21 a51" id="a21_a51" order="S" />
	        <bond atomRefs2="a22 a43" id="a22_a43" order="S" />
	        <bond atomRefs2="a23 a42" id="a23_a42" order="S" />
	        <bond atomRefs2="a24 a54" id="a24_a54" order="S" />
	        <bond atomRefs2="a25 a55" id="a25_a55" order="S" />
	        <bond atomRefs2="a26 a56" id="a26_a56" order="S" />
	        <bond atomRefs2="a27 a57" id="a27_a57" order="S" />
	        <bond atomRefs2="a28 a58" id="a28_a58" order="S" />
	        <bond atomRefs2="a29 a59" id="a29_a59" order="S" />
	        <bond atomRefs2="a30 a60" id="a30_a60" order="S" />
	        <bond atomRefs2="a31 a61" id="a31_a61" order="S" />
	        <bond atomRefs2="a32 a33" id="a32_a33" order="D" />
	        <bond atomRefs2="a32 a34" id="a32_a34" order="S" />
	        <bond atomRefs2="a33 a35" id="a33_a35" order="S" />
	        <bond atomRefs2="a34 a36" id="a34_a36" order="D" />
	        <bond atomRefs2="a35 a37" id="a35_a37" order="D" />
	        <bond atomRefs2="a36 a38" id="a36_a38" order="S" />
	        <bond atomRefs2="a37 a39" id="a37_a39" order="S" />
	        <bond atomRefs2="a38 a40" id="a38_a40" order="D" />
	        <bond atomRefs2="a39 a41" id="a39_a41" order="D" />
	        <bond atomRefs2="a42 a46" id="a42_a46" order="D" />
	        <bond atomRefs2="a43 a47" id="a43_a47" order="D" />
	        <bond atomRefs2="a44 a48" id="a44_a48" order="S" />
	        <bond atomRefs2="a44 a52" id="a44_a52" order="D" />
	        <bond atomRefs2="a45 a49" id="a45_a49" order="S" />
	        <bond atomRefs2="a45 a53" id="a45_a53" order="D" />
	        <bond atomRefs2="a46 a50" id="a46_a50" order="S" />
	        <bond atomRefs2="a47 a51" id="a47_a51" order="S" />
	        <bond atomRefs2="a48 a50" id="a48_a50" order="D" />
	        <bond atomRefs2="a49 a51" id="a49_a51" order="D" />
	        <bond atomRefs2="a52 a54" id="a52_a54" order="S" />
	        <bond atomRefs2="a53 a55" id="a53_a55" order="S" />
	        <bond atomRefs2="a54 a56" id="a54_a56" order="D" />
	        <bond atomRefs2="a55 a57" id="a55_a57" order="D" />
	        <bond atomRefs2="a56 a58" id="a56_a58" order="S" />
	        <bond atomRefs2="a57 a59" id="a57_a59" order="S" />
	        <bond atomRefs2="a58 a60" id="a58_a60" order="D" />
	        <bond atomRefs2="a59 a61" id="a59_a61" order="D" />
	      </bondArray>
	      <property dictRef="cml:molmass">
	        <scalar dataType="xsd:double" units="unit:dalton">524.3967600000001</scalar>
	      </property>
	    </molecule>
  		</module>	
	</comment>