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ligandA.mol2
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126 lines (124 loc) · 5.28 KB
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@<TRIPOS>MOLECULE
5DWR_L_PyMOL.pdb
56 59 1 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 N -15.5920 37.7010 -6.7430 N.4 1 5H7 0.0000
2 C -20.0900 35.6390 -6.0810 C.3 1 5H7 0.0000
3 O -17.7870 36.3700 1.2310 O.2 1 5H7 0.0000
4 C1 -18.8810 36.2500 -5.3850 C.3 1 5H7 0.0000
5 N1 -15.5670 33.2880 -0.5850 N.ar 1 5H7 0.0000
6 C2 -17.8410 36.7260 -6.3930 C.3 1 5H7 0.0000
7 N2 -18.0630 35.9850 -1.0080 N.am 1 5H7 0.0000
8 C3 -16.5800 37.3160 -5.7330 C.3 1 5H7 0.0000
9 N3 -19.7200 38.0550 -1.2170 N.ar 1 5H7 0.0000
10 C4 -16.0010 36.2520 -4.7980 C.3 1 5H7 0.0000
11 C5 -17.0310 35.8840 -3.7300 C.3 1 5H7 0.0000
12 C6 -18.2500 35.2600 -4.4110 C.3 1 5H7 0.0000
13 C7 -16.4910 35.0120 -2.6040 C.ar 1 5H7 0.0000
14 C8 -15.4890 34.0760 -2.8410 C.ar 1 5H7 0.0000
15 C9 -15.0650 33.2540 -1.8170 C.ar 1 5H7 0.0000
16 C10 -16.5230 34.1880 -0.3520 C.ar 1 5H7 0.0000
17 C11 -17.0250 35.0770 -1.3100 C.ar 1 5H7 0.0000
18 C12 -18.3310 36.6200 0.1560 C.2 1 5H7 0.0000
19 C13 -19.3320 37.7310 0.0270 C.ar 1 5H7 0.0000
20 C14 -19.7230 38.4480 1.1530 C.ar 1 5H7 0.0000
21 C15 -20.5030 39.5780 0.9710 C.ar 1 5H7 0.0000
22 C16 -20.8770 39.9320 -0.3030 C.ar 1 5H7 0.0000
23 C17 -20.4790 39.1470 -1.3860 C.ar 1 5H7 0.0000
24 C18 -20.8480 39.4760 -2.7950 C.ar 1 5H7 0.0000
25 C19 -22.1510 39.7790 -3.1750 C.ar 1 5H7 0.0000
26 C20 -22.5120 40.1470 -4.4470 C.ar 1 5H7 0.0000
27 C21 -21.5250 40.2200 -5.4170 C.ar 1 5H7 0.0000
28 C22 -20.2110 39.9100 -5.1090 C.ar 1 5H7 0.0000
29 C23 -19.9120 39.5440 -3.8170 C.ar 1 5H7 0.0000
30 F -21.6140 41.0490 -0.4860 F 1 5H7 0.0000
31 F1 -23.1120 39.6950 -2.2290 F 1 5H7 0.0000
32 F2 -18.6340 39.2060 -3.5210 F 1 5H7 0.0000
33 H -19.2330 37.1120 -4.8240 H 1 5H7 0.0000
34 H1 -16.8260 38.2140 -5.1690 H 1 5H7 0.0000
35 H2 -17.3910 36.8240 -3.3170 H 1 5H7 0.0000
36 H3 -20.5180 36.2990 -6.8340 H 1 5H7 0.0000
37 H4 -19.8230 34.7110 -6.5850 H 1 5H7 0.0000
38 H5 -20.8820 35.3950 -5.3750 H 1 5H7 0.0000
39 H6 -17.5740 35.8920 -7.0400 H 1 5H7 0.0000
40 H7 -18.2850 37.4630 -7.0610 H 1 5H7 0.0000
41 H8 -15.1120 36.9170 -7.1730 H 1 5H7 0.0000
42 H9 -15.9610 38.3220 -7.4540 H 1 5H7 0.0000
43 H10 -15.7210 35.3770 -5.3810 H 1 5H7 0.0000
44 H11 -15.0740 36.5810 -4.3270 H 1 5H7 0.0000
45 H12 -18.9850 34.9410 -3.6740 H 1 5H7 0.0000
46 H13 -17.9620 34.3570 -4.9470 H 1 5H7 0.0000
47 H14 -15.0320 33.9500 -3.8210 H 1 5H7 0.0000
48 H15 -14.2450 32.5560 -1.9640 H 1 5H7 0.0000
49 H16 -16.9090 34.1600 0.6650 H 1 5H7 0.0000
50 H17 -18.7330 36.1030 -1.7600 H 1 5H7 0.0000
51 H18 -19.4460 38.1380 2.1590 H 1 5H7 0.0000
52 H19 -20.7890 40.1990 1.8160 H 1 5H7 0.0000
53 H20 -23.5490 40.3710 -4.6910 H 1 5H7 0.0000
54 H21 -21.7810 40.5340 -6.4280 H 1 5H7 0.0000
55 H22 -19.4370 39.9600 -5.8730 H 1 5H7 0.0000
56 HN1 -14.8829 38.2277 -6.2532 H 1 5H7 0.0000
@<TRIPOS>BOND
1 1 41 1
2 1 42 1
3 1 8 1
4 2 36 1
5 2 37 1
6 2 38 1
7 2 4 1
8 3 18 2
9 4 6 1
10 4 12 1
11 4 33 1
12 5 15 ar
13 5 16 ar
14 6 8 1
15 6 39 1
16 6 40 1
17 7 50 1
18 7 17 1
19 7 18 am
20 8 10 1
21 8 34 1
22 9 19 ar
23 9 23 ar
24 10 43 1
25 10 44 1
26 10 11 1
27 11 12 1
28 11 35 1
29 11 13 1
30 12 45 1
31 12 46 1
32 13 14 ar
33 13 17 ar
34 14 47 1
35 14 15 ar
36 15 48 1
37 16 49 1
38 16 17 ar
39 18 19 1
40 19 20 ar
41 20 21 ar
42 20 51 1
43 21 22 ar
44 21 52 1
45 22 23 ar
46 22 30 1
47 23 24 1
48 24 25 ar
49 24 29 ar
50 25 26 ar
51 25 31 1
52 26 27 ar
53 26 53 1
54 27 28 ar
55 27 54 1
56 28 29 ar
57 28 55 1
58 29 32 1
59 56 1 1
@<TRIPOS>SUBSTRUCTURE
1 5H7 1 RESIDUE 4 A 5H7 0 ROOT