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@<TRIPOS>MOLECULE
TYR
21 21 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 3.325770 1.547909 -0.000002 N 1 TYR -0.4157 ****
2 H 3.909407 0.723611 -0.000003 H 1 TYR 0.2719 ****
3 CA 3.970048 2.845795 -0.000000 CX 1 TYR -0.0014 ****
4 HA 3.671663 3.400129 -0.889820 H1 1 TYR 0.0876 ****
5 CB 3.576965 3.653838 1.232143 CT 1 TYR -0.0152 ****
6 HB2 2.496995 3.801075 1.241379 HC 1 TYR 0.0295 ****
7 HB3 3.877484 3.115795 2.131197 HC 1 TYR 0.0295 ****
8 CG 4.267328 4.996267 1.194946 CA 1 TYR -0.0011 ****
9 CD1 4.059927 5.918911 2.227280 CA 1 TYR -0.1906 ****
10 HD1 3.400108 5.668218 3.057877 HA 1 TYR 0.1699 ****
11 CE1 4.699998 7.163547 2.192791 CA 1 TYR -0.2341 ****
12 HE1 4.538522 7.881891 2.996538 HA 1 TYR 0.1656 ****
13 CZ 5.547471 7.485542 1.125970 C 1 TYR 0.3226 ****
14 OH 6.169255 8.694617 1.092468 OH 1 TYR -0.5579 ****
15 HH 5.956327 9.246984 1.848214 HO 1 TYR 0.3992 ****
16 CE2 5.754875 6.562900 0.093635 CA 1 TYR -0.2341 ****
17 HE2 6.414694 6.813595 -0.736962 HA 1 TYR 0.1656 ****
18 CD2 5.114806 5.318263 0.128119 CA 1 TYR -0.1906 ****
19 HD2 5.276286 4.599920 -0.675627 HA 1 TYR 0.1699 ****
20 C 5.485541 2.705207 -0.000004 C 1 TYR 0.5973 ****
21 O 6.008824 1.593175 -0.000008 O 1 TYR -0.5679 ****
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 3 4 1
4 3 5 1
5 3 20 1
6 5 6 1
7 5 7 1
8 5 8 1
9 8 9 1
10 8 18 1
11 9 10 1
12 9 11 1
13 11 12 1
14 11 13 1
15 13 14 1
16 13 16 1
17 14 15 1
18 16 17 1
19 16 18 1
20 18 19 1
21 20 21 1
@<TRIPOS>SUBSTRUCTURE
1 TYR 1 **** 0 **** ****
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