A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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17 lines
904 B

CHARGE 0.00 ( 0 )
Formula: H4 C1 N2 O1
ATOM 1 C URA 1 -3.939 0.794 0.000 0.353000 14
ATOM 2 O URA 1 -3.851 2.013 0.000 -0.400000 31
ATOM 3 N URA 1 -5.159 0.209 0.000 -0.402000 22
ATOM 4 N1 URA 1 -2.815 0.039 0.000 -0.402000 22
ATOM 5 H URA 1 -6.015 0.784 0.000 0.212500 91
ATOM 6 H1 URA 1 -5.253 -0.818 0.000 0.212500 91
ATOM 7 H2 URA 1 -1.886 0.485 0.000 0.212500 91
ATOM 8 H3 URA 1 -2.870 -0.990 0.000 0.212500 91
BOND 1 1 2 0 C O
BOND 2 1 3 0 C N
BOND 3 1 4 0 C N1
BOND 4 3 5 0 N H
BOND 5 3 6 0 N H1
BOND 6 4 7 0 N1 H2
BOND 7 4 8 0 N1 H3