coord¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Turbomole coord file |
| id | coord |
| pattern | \s*\u0024coord.* |
| endPattern | \s*\u0024.* |
| endPattern2 | ~ |
| xml:base | geometry.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" />
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<atom id="a10" x3="2.161237612293967" y3="-4.606592123333313" z3="2.793327107999847" elementType="H" />
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<atom id="a32" x3="0.43644669011305764" y3="-2.67710847606486" z3="0.5632318310047449" elementType="C" />
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<atom id="a44" x3="2.187295895163535" y3="1.761171748825948" z3="0.5587050972280815" elementType="C" />
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<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" />
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<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" />
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<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" />
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<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>
Template definition
<record repeat="1" />
<record id="atom" repeat="*">{F,cc:x3}{F,cc:y3}{F,cc:z3}{A,cc:elementType}</record>
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:x3']" args="operator=multiply operand=0.529177" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:y3']" args="operator=multiply operand=0.529177" />
<transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:z3']" args="operator=multiply operand=0.529177" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:x3']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:y3']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:z3']" />
<transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:elementType']" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="createMolecule" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:array" id="initial" />
<transform process="delete" xpath=".//cml:molecule/cml:atomArray/cml:atom/cml:scalar" />
<transform process="pullup" xpath=".//cml:molecule" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:molecule[count(*)=0]" />