summaryrefslogtreecommitdiff
path: root/sim/src/tests/heteroatom_organics/test_C4H8NH.xyzcmp
blob: b2915cd365061f44f4e370366aa5d39b7b9b3c0d (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
14
C4H8NH.mmp
N 0.348000 1.276000 0.398000
C 1.154000 0.121000 -0.018000
C -1.082000 0.982000 0.146000
C -1.137000 -0.526000 -0.200000
C 0.226000 -1.061000 0.277000
H 0.646000 2.134000 -0.052000
H 2.091000 0.078000 0.552000
H 1.423000 0.127000 -1.091000
H -1.670000 1.207000 1.047000
H -1.505000 1.587000 -0.668000
H -1.986000 -1.036000 0.264000
H -1.222000 -0.657000 -1.284000
H 0.530000 -1.980000 -0.232000
H 0.205000 -1.254000 1.355000