naphthalene-class2b.mdf
47d6451d033alammm-devel

naphthalene-class2b.mdf
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			!BIOSYM molecular_data 4

			!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file

			#topology

			@column 1 element
			@column 2 atom_type
			@column 3 charge_group
			@column 4 isotope
			@column 5 formal_charge
			@column 6 charge
			@column 7 switching_atom
			@column 8 oop_flag
			@column 9 chirality_flag
			@column 10 occupancy
			@column 11 xray_temp_factor
			@column 12 connections

			@molecule naphthalene

			NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
			NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
			NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
			NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
			NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
			NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
			NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
			NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
			NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
			NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
			NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
			NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
			NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
			NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
			NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
			NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
			NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
			NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14

			!
			#symmetry
			@periodicity 3 xyz
			@group (P1)

			#end