<?xml version="1.0"?>

<!DOCTYPE odyssey_simulation [
	<!ENTITY deg "&#176;">
]>

<odyssey_simulation>
	<description>
	</description>
	<structure>
		<atoms>
			<atom id="atom.1"
				element="C" 
				xyz="   0.063724817   0.574975946  -0.499431961"
				hybrid="3"
				charge="-0.256311"
				isotope="12"
				label="C1"
				vxyz="   4.53220936   6.00588635  -0.57607181" />
			<atom id="atom.2"
				element="C" 
				xyz="  -0.028347694   0.105834500   2.201870730"
				hybrid="3"
				charge="-0.016110"
				isotope="12"
				label="C4"
				vxyz="  -0.77672460  -0.31563590  -1.69712976" />
			<atom id="atom.3"
				element="H" 
				xyz="  -0.062882950  -0.058686364   3.277767000"
				hybrid="1"
				charge="0.159290"
				isotope="1"
				label="H4"
				vxyz="  13.35440375  -7.05707545  10.10018383" />
			<atom id="atom.4"
				element="C" 
				xyz="  -0.069136075  -0.726579018  -0.020844864"
				hybrid="3"
				charge="0.398841"
				isotope="12"
				label="C2"
				vxyz="   0.26289357   0.39369804  -0.48051204" />
			<atom id="atom.5"
				element="C" 
				xyz="   0.153831436   1.669561849   0.335903409"
				hybrid="3"
				charge="-0.028815"
				isotope="12"
				label="C6"
				vxyz="  -4.71188150  -3.93305302   1.21860730" />
			<atom id="atom.6"
				element="H" 
				xyz="   0.256863945   2.674341705  -0.060224364"
				hybrid="1"
				charge="0.189856"
				isotope="1"
				label="H6"
				vxyz="  26.30954910  -1.71587016 -22.37548339" />
			<atom id="atom.7"
				element="C" 
				xyz="   0.106079721   1.421272371   1.709630390"
				hybrid="3"
				charge="-0.301059"
				isotope="12"
				label="C5"
				vxyz="  -0.90838725   8.13049661  -2.18084308" />
			<atom id="atom.8"
				element="H" 
				xyz="   0.173263345   2.251658242   2.410533053"
				hybrid="1"
				charge="0.177545"
				isotope="1"
				label="H5"
				vxyz="  17.84149337 -21.58511555  10.23310493" />
			<atom id="atom.9"
				element="C" 
				xyz="  -0.117775538  -0.988024207   1.331668152"
				hybrid="3"
				charge="-0.385985"
				isotope="12"
				label="C3"
				vxyz="  -3.44084418  -5.70749793  -8.63443047" />
			<atom id="atom.10"
				element="H" 
				xyz="  -0.220941505  -1.995957323   1.718174006"
				hybrid="1"
				charge="0.207479"
				isotope="1"
				label="H3"
				vxyz=" -21.87551507   8.13874849  14.69164246" />
			<atom id="atom.11"
				element="C" 
				xyz="   0.081692387   0.495745026  -1.961547588"
				hybrid="3"
				charge="0.444828"
				isotope="12"
				label="C7"
				vxyz="  -3.49577060  -5.47107836   1.12880454" />
			<atom id="atom.12"
				element="O" 
				xyz="   0.182995069   1.411951288  -2.743584780"
				hybrid="3"
				charge="-0.440587"
				isotope="16"
				label="O2"
				vxyz="  -0.04900793   4.25824478   4.98314341" />
			<atom id="atom.13"
				element="C" 
				xyz="  -0.057479312  -1.018587883  -2.286665259"
				hybrid="3"
				charge="0.701712"
				isotope="12"
				label="C8"
				vxyz="  -4.75693950   4.37836113   1.82098042" />
			<atom id="atom.14"
				element="O" 
				xyz="  -0.086165150  -1.519689185  -3.388229100"
				hybrid="3"
				charge="-0.535448"
				isotope="16"
				label="O1"
				vxyz="  -3.00828407 -10.23021139  -2.81510526" />
			<atom id="atom.15"
				element="N" 
				xyz="  -0.139199904  -1.648922305  -1.060334021"
				hybrid="4"
				charge="-0.761922"
				isotope="14"
				label="N1"
				vxyz="  -6.90187396  -4.03657634   6.09951083" />
			<atom id="atom.16"
				element="H" 
				xyz="  -0.236522592  -2.648894641  -0.964684855"
				hybrid="1"
				charge="0.446685"
				isotope="1"
				label="H8"
				vxyz="  24.13053971   6.23839533   5.38500799" />
		</atoms>
		<bonds>
			<bond id="bond.1"
				a="atom.1" b="atom.5"
				order="delocalized"
				label="Bond1" />
			<bond id="bond.2"
				a="atom.5" b="atom.7"
				order="delocalized"
				label="Bond2" />
			<bond id="bond.3"
				a="atom.2" b="atom.7"
				order="delocalized"
				label="Bond3" />
			<bond id="bond.4"
				a="atom.2" b="atom.9"
				order="delocalized"
				label="Bond4" />
			<bond id="bond.5"
				a="atom.4" b="atom.9"
				order="delocalized"
				label="Bond5" />
			<bond id="bond.6"
				a="atom.1" b="atom.4"
				order="delocalized"
				label="Bond6" />
			<bond id="bond.7"
				a="atom.7" b="atom.8"
				order="single"
				label="Bond7" />
			<bond id="bond.8"
				a="atom.9" b="atom.10"
				order="single"
				label="Bond8" />
			<bond id="bond.9"
				a="atom.2" b="atom.3"
				order="single"
				label="Bond9" />
			<bond id="bond.10"
				a="atom.5" b="atom.6"
				order="single"
				label="Bond11" />
			<bond id="bond.11"
				a="atom.1" b="atom.11"
				order="single"
				label="Bond15" />
			<bond id="bond.12"
				a="atom.11" b="atom.13"
				order="single"
				label="Bond17" />
			<bond id="bond.13"
				a="atom.15" b="atom.16"
				order="single"
				label="Bond14" />
			<bond id="bond.14"
				a="atom.13" b="atom.15"
				order="single"
				label="Bond19" />
			<bond id="bond.15"
				a="atom.4" b="atom.15"
				order="single"
				label="Bond20" />
			<bond id="bond.16"
				a="atom.13" b="atom.14"
				order="double"
				label="Bond13" />
			<bond id="bond.17"
				a="atom.11" b="atom.12"
				order="double"
				label="Bond10" />
		</bonds>
		<groups>
			<group label="group.1">
				<molecule label="mol.1">
					<member entity="atom.1" />
					<member entity="atom.2" />
					<member entity="atom.3" />
					<member entity="atom.4" />
					<member entity="atom.5" />
					<member entity="atom.6" />
					<member entity="atom.7" />
					<member entity="atom.8" />
					<member entity="atom.9" />
					<member entity="atom.10" />
					<member entity="atom.11" />
					<member entity="atom.12" />
					<member entity="atom.13" />
					<member entity="atom.14" />
					<member entity="atom.15" />
					<member entity="atom.16" />
				</molecule>
			</group>
		</groups>
		<model style="ballspoke" />
		<view rotation="
			 0.074361984 -0.160873066  0.984169778
			-0.388228767  0.904373580  0.177163347
			-0.918557957 -0.395257237  0.004795461" />
	</structure>
	<analysis>
		<setup>
VAC
NVT
OPT
HF
3-21G(*)
		</setup>
	</analysis>
</odyssey_simulation>
