A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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COMPND cmmd.xyz
AUTHOR GENERATED BY OPEN BABEL 3.1.0
HETATM 1 C URA 1 -3.939 0.794 0.000 1.00 0.00 C
HETATM 2 O URA 1 -3.851 2.013 0.000 1.00 0.00 O
HETATM 3 N URA 1 -5.159 0.209 0.000 1.00 0.00 N
HETATM 4 N URA 1 -2.815 0.039 0.000 1.00 0.00 N
HETATM 5 H URA 1 -6.015 0.784 0.000 1.00 0.00 H
HETATM 6 H URA 1 -5.253 -0.818 0.000 1.00 0.00 H
HETATM 7 H URA 1 -1.886 0.485 0.000 1.00 0.00 H
HETATM 8 H URA 1 -2.870 -0.990 0.000 1.00 0.00 H
#CONECT 1 2 2 3 4
#CONECT 2 1 1
#CONECT 3 1 5 6
#CONECT 4 1 7 8
#CONECT 5 3
#CONECT 6 3
#CONECT 7 4
#CONECT 8 4
MASTER 0 0 0 0 0 0 0 0 8 0 8 0
END