📄 water.cml
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<?xml version="1.0"?>
<!DOCTYPE list SYSTEM "cml.dtd" >
<!--CML conversion of file water.pdb
Produced by PDB2CML (c) Steve Zara 1999-->
<list title="molecules" convention="PDB">
<list title="model">
<list title="header">
<string title="classification">Water</string>
</list>
<list title="compounds">
<string title="compound">Water</string>
</list>
<list title="authors">
<string title="author">Jesus M. Castagnetto</string>
</list>
<list title="sequence" id="1">
<list title="WAT" id="1">
<string builtin="residueType">HOH</string>
<atom title="atom" id="1">
<string title="name">H</string>
<coordinate3 builtin="xyz3">-1.125 0.651 0.000</coordinate3>
<float builtin="occupancy">1.00</float>
<float title="tempFactor">0.00</float>
<string builtin="elementType"></string>
<string builtin="formalCharge"></string>
</atom>
<atom title="atom" id="2">
<string title="name">O</string>
<coordinate3 builtin="xyz3">-0.370 -0.651 0.000</coordinate3>
<float builtin="occupancy">1.00</float>
<float title="tempFactor">0.00</float>
<string builtin="elementType"></string>
<string builtin="formalCharge"></string>
</atom>
<atom title="atom" id="3">
<string title="name">H</string>
<coordinate3 builtin="xyz3">1.130 -0.651 0.000</coordinate3>
<float builtin="occupancy">1.00</float>
<float title="tempFactor">0.00</float>
<string builtin="elementType"></string>
<string builtin="formalCharge"></string>
</atom>
</list>
</list>
<list title="connections">
<list title="connect" id="1">2</list>
<list title="connect" id="2">1 3</list>
<list title="connect" id="3">2</list>
</list>
</list>
</list>
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