forked from lijiext/lammps
47 lines
2.0 KiB
Plaintext
47 lines
2.0 KiB
Plaintext
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!BIOSYM molecular_data 4
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!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
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#topology
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@column 1 element
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@column 2 atom_type
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@column 3 charge_group
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@column 4 isotope
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@column 5 formal_charge
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@column 6 charge
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@column 7 switching_atom
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@column 8 oop_flag
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@column 9 chirality_flag
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@column 10 occupancy
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@column 11 xray_temp_factor
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@column 12 connections
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@molecule naphthalene
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NAPH_1:H1 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
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NAPH_1:C2 C c3a 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
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NAPH_1:C3 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
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NAPH_1:C4 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
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NAPH_1:C5 C c3a 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
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NAPH_1:C6 C c3a 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
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NAPH_1:C7 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
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NAPH_1:H8 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
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NAPH_1:H9 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
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NAPH_1:H10 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
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NAPH_1:C11 C c3a 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
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NAPH_1:C12 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
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NAPH_1:C13 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
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NAPH_1:C14 C c3a 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
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NAPH_1:H15 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
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NAPH_1:H16 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
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NAPH_1:H17 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
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NAPH_1:H18 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
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!
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#symmetry
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@periodicity 3 xyz
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@group (P1)
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#end
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