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leelasd/anilin.pdb

Created February 7, 2016 19:57
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PDB file for the MD simulations in OpenMM using OPLS-AA forcefield.
Raw
anilin.pdb
REMARK Aniline
REMARK Created by BOSS 4.9 Feb 12 Linux
ATOM 1 C00 UNK 1 0.000 1.400 0.000
ATOM 2 C01 UNK 1 0.000 0.695 -1.220
ATOM 3 C02 UNK 1 -0.000 0.694 1.219
ATOM 4 C03 UNK 1 0.006 -0.713 -1.220
ATOM 5 C04 UNK 1 0.006 -0.715 1.218
ATOM 6 C05 UNK 1 0.010 -1.420 -0.002
ATOM 7 N06 UNK 1 -0.001 2.739 0.001
ATOM 8 H07 UNK 1 -0.008 1.225 -2.162
ATOM 9 H08 UNK 1 -0.008 1.222 2.162
ATOM 10 H09 UNK 1 0.005 -1.251 -2.157
ATOM 11 H0A UNK 1 0.005 -1.254 2.154
ATOM 12 H0B UNK 1 0.013 -2.500 -0.002
ATOM 13 H0C UNK 1 0.310 3.234 -0.822
ATOM 14 H0D UNK 1 0.310 3.233 0.824
CONECT 1 2
CONECT 1 3
CONECT 2 4
CONECT 3 5
CONECT 4 6
CONECT 1 7
CONECT 2 8
CONECT 3 9
CONECT 4 10
CONECT 5 11
CONECT 6 12
CONECT 7 13
CONECT 7 14
CONECT 6 5
END
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