Skip to content

GitLab

Switch branch/tag
Find file Normal viewHistoryPermalink
drugbank-0008.xyz 984 Bytes
Newer Older
Gao, Xiang's avatar
Add xyz files to be used in future tests (#164)  
Gao, Xiang committed
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22 
20

O         -2.10880        2.21560       -1.71240
C         -1.53990        1.22520       -1.18410
O         -0.17490        1.00530       -1.20980
C          0.11830       -0.20790       -0.51220
C          1.04090        0.06450        0.69010
O          1.29620       -1.14050        1.36530
C          2.36990        0.70530        0.25380
O          3.11420       -0.17560       -0.54590
C         -1.24650       -0.68640       -0.07310
O         -1.46330       -1.86590        0.63810
C         -2.19200        0.15930       -0.47020
O         -3.56420        0.05260       -0.25220
H          0.56850       -0.94810       -1.20840
H          0.52070        0.77660        1.37420
H          1.61930       -0.89890        2.27270
H          2.18630        1.66940       -0.27460
H          2.96690        0.94390        1.15940
H          2.84710       -0.00630       -1.48670
H         -2.38750       -2.16830        0.91740
H         -3.97130       -0.71990        0.25860