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

2 years ago
CHARGE 0.00 ( 0 )
Formula: H4 C1 N2 O1
ATOM 1 C URA 1 1.022 0.070 0.068 0.353000 14
ATOM 2 O URA 1 0.417 0.965 -0.476 -0.400000 31
ATOM 3 N URA 1 0.398 -0.967 0.698 -0.402000 22
ATOM 4 N1 URA 1 2.385 0.013 0.102 -0.402000 22
ATOM 5 H URA 1 -0.605 -0.976 0.703 0.212500 91
ATOM 6 H1 URA 1 0.893 -1.712 1.150 0.212500 91
ATOM 7 H2 URA 1 2.896 0.751 -0.346 0.212500 91
ATOM 8 H3 URA 1 2.892 -0.726 0.551 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