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XAA.mol2
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@<TRIPOS>MOLECULE
XAA
20 20 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C5 1.1160 -0.5370 -2.2470 cc 1 XAA 0.280900
2 N1 0.8240 -0.9570 -0.9790 nc 1 XAA -0.630000
3 C4 0.4120 0.5360 -2.6870 cd 1 XAA -0.261000
4 C2 -0.0930 -0.2260 -0.4380 cd 1 XAA 0.451700
5 S3 -0.6720 1.0450 -1.4600 ss 1 XAA -0.056400
6 C6 -0.6020 -0.3880 0.9650 c3 1 XAA 0.110200
7 N7 -0.3620 -1.7480 1.3990 n8 1 XAA -0.996200
8 C8 0.0060 0.7230 1.8590 c3 1 XAA 0.126300
9 C9 -0.5530 0.6780 3.2730 c3 1 XAA -0.132100
10 O10 1.4140 0.6800 1.8450 oh 1 XAA -0.642000
11 HC5 1.8650 -1.0590 -2.8240 h4 1 XAA 0.041100
12 HC4 0.4680 1.0320 -3.6420 h4 1 XAA 0.161000
13 HC6 -1.6850 -0.2230 0.9590 h1 1 XAA 0.073700
14 HN71 0.6260 -1.9640 1.3840 hn 1 XAA 0.410000
15 HN72 -0.6890 -1.8780 2.3470 hn 1 XAA 0.410000
16 HC8 -0.2670 1.6860 1.4160 h1 1 XAA 0.079700
17 HC1 -0.1590 1.5050 3.8640 hc 1 XAA 0.044700
18 HC2 -1.6400 0.7590 3.2680 hc 1 XAA 0.044700
19 HC3 -0.2890 -0.2500 3.7850 hc 1 XAA 0.044700
20 H10 1.7050 -0.0660 2.3800 ho 1 XAA 0.438000
@<TRIPOS>BOND
1 1 2 1
2 1 3 2
3 1 11 1
4 2 4 2
5 3 5 1
6 3 12 1
7 4 5 1
8 4 6 1
9 6 7 1
10 6 8 1
11 6 13 1
12 7 14 1
13 7 15 1
14 8 9 1
15 8 10 1
16 8 16 1
17 9 17 1
18 9 18 1
19 9 19 1
20 10 20 1
@<TRIPOS>SUBSTRUCTURE
1 XAA 1 TEMP 0 **** **** 0 ROOT