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XC0.mol2
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@<TRIPOS>MOLECULE
XC0
27 26 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C2 19.0800 -4.8060 12.6830 c3 1 XC0 -0.086100
2 N 16.6770 -6.9630 5.4910 n8 1 XC0 -0.994200
3 CA 15.6360 -6.0670 5.9760 c3 1 XC0 0.020500
4 CB 15.5500 -6.1460 7.5030 c3 1 XC0 -0.030400
5 CG 16.7890 -5.6380 8.2290 c3 1 XC0 -0.070400
6 CD 16.6980 -5.7750 9.7430 c3 1 XC0 -0.073400
7 CE 17.9290 -5.2410 10.4640 c3 1 XC0 -0.076400
8 C 15.8640 -4.6090 5.5060 c 1 XC0 0.718000
9 O 16.8290 -4.3870 4.7500 o 1 XC0 -0.732500
10 C1 17.8460 -5.3550 11.9810 c3 1 XC0 -0.076400
11 OXT 15.0330 -3.7740 5.9210 o 1 XC0 -0.732500
12 H1 18.9990 -4.8950 13.7670 hc 1 XC0 0.024033
13 H4 19.9800 -5.3420 12.3750 hc 1 XC0 0.024033
14 H3 19.2300 -3.7510 12.4480 hc 1 XC0 0.024033
15 HA 14.6420 -6.3510 5.5900 h1 1 XC0 -0.004300
16 H8 14.6750 -5.5840 7.8350 hc 1 XC0 0.012700
17 H9 15.3660 -7.1870 7.7930 hc 1 XC0 0.012700
18 H10 17.6690 -6.1760 7.8650 hc 1 XC0 0.056200
19 H11 16.9510 -4.5830 7.9810 hc 1 XC0 0.056200
20 H12 15.8090 -5.2440 10.1040 hc 1 XC0 0.022200
21 H13 16.5490 -6.8280 10.0090 hc 1 XC0 0.022200
22 H14 18.8170 -5.7760 10.1100 hc 1 XC0 0.037700
23 H15 18.0810 -4.1910 10.1880 hc 1 XC0 0.037700
24 H16 16.9560 -4.8250 12.3350 hc 1 XC0 0.029700
25 H17 17.7020 -6.4040 12.2580 hc 1 XC0 0.029700
26 H 16.3330 -7.9150 5.5030 hn 1 XC0 0.374000
27 H2 16.8860 -6.7390 4.5280 hn 1 XC0 0.374000
@<TRIPOS>BOND
1 1 10 1
2 1 12 1
3 1 13 1
4 1 14 1
5 2 3 1
6 2 26 1
7 2 27 1
8 3 4 1
9 3 8 1
10 3 15 1
11 4 5 1
12 4 16 1
13 4 17 1
14 5 6 1
15 5 18 1
16 5 19 1
17 6 7 1
18 6 20 1
19 6 21 1
20 7 10 1
21 7 22 1
22 7 23 1
23 8 9 1
24 8 11 1
25 10 24 1
26 10 25 1
@<TRIPOS>SUBSTRUCTURE
1 XC0 1 TEMP 0 **** **** 0 ROOT