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XCZ.mol2
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@<TRIPOS>MOLECULE
XCZ
18 18 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C11 -2.6400 -0.8470 -0.1630 ca 1 XCZ -0.178000
2 C10 -1.6150 -1.7710 -0.2890 ca 1 XCZ 0.099900
3 C2 -2.2920 0.4860 0.0060 ca 1 XCZ 0.114300
4 C4 -0.1290 -0.1250 -0.0800 ca 1 XCZ -0.025100
5 C1 -3.3040 1.5710 0.1490 c3 1 XCZ -0.151400
6 N9 -0.3390 -1.4130 -0.2490 nb 1 XCZ -0.110000
7 N3 -1.0000 0.8400 0.0480 nb 1 XCZ -0.103000
8 N6 2.1530 -0.0580 -1.4870 n8 1 XCZ -1.050100
9 O7 1.6940 1.7540 0.2130 o 1 XCZ -0.521500
10 O8 2.2150 -0.6030 0.9540 o 1 XCZ -0.521500
11 S5 1.6170 0.3210 0.0070 sy 1 XCZ 1.105200
12 H11 -3.6730 -1.1590 -0.2000 ha 1 XCZ 0.136000
13 H10 -1.8290 -2.8250 -0.4260 h4 1 XCZ 0.031100
14 H11C -3.2410 2.0160 1.1430 hc 1 XCZ 0.060367
15 H12C -3.1130 2.3640 -0.5730 hc 1 XCZ 0.060367
16 H13C -4.3150 1.1970 0.0060 hc 1 XCZ 0.060367
17 H61 2.3610 0.7330 -2.0820 hn 1 XCZ 0.496500
18 H62 2.8660 -0.7750 -1.5100 hn 1 XCZ 0.496500
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 1 12 1
4 2 6 ar
5 2 13 1
6 3 5 1
7 3 7 ar
8 4 6 ar
9 4 7 ar
10 4 11 1
11 5 14 1
12 5 15 1
13 5 16 1
14 8 11 1
15 8 17 1
16 8 18 1
17 9 11 2
18 10 11 2
@<TRIPOS>SUBSTRUCTURE
1 XCZ 1 TEMP 0 **** **** 0 ROOT