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add test mol2 files
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daico007 committed Aug 19, 2024
1 parent c9c7808 commit e833e4b
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Original file line number Diff line number Diff line change
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@<TRIPOS>MOLECULE
TMP
11 10 1 0 0
SMALL
NO_CHARGES
****
Energy = 0

@<TRIPOS>ATOM
1 C1 0.0000 0.0000 0.0000
2 C2 -1.5000 0.0000 0.0000
3 C3 -2.2000 1.2124 0.0000
4 O1 0.7000 -1.2124 -0.0000
5 O2 0.7710 1.1685 0.0000
6 H1 -1.8131 1.7905 0.7126
7 H2 -1.9666 1.7544 -0.8134
8 H3 -1.8198 -0.4847 -0.8141
9 H4 -1.8198 -0.4847 0.8141
10 H5 -3.1971 1.2516 0.0959
11 H6 1.6816 -1.0216 -0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 4 1
3 1 5 2
4 2 3 1
5 2 8 1
6 2 9 1
7 3 6 1
8 3 7 1
9 3 10 1
10 4 11 1

@<TRIPOS>SUBSTRUCTURE
1 **** 1 TEMP 0 **** **** 0 ROOT

#generated by VMD
Original file line number Diff line number Diff line change
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CRYST1 9.879 8.003 6.628 90.00 90.00 90.00 P 1
HETATM 1 C1 RES 1 0.000 0.000 0.000 0.00 0.00 C
HETATM 2 C2 RES 1 -1.500 0.000 0.000 0.00 0.00 C
HETATM 3 C3 RES 1 -2.200 1.212 0.000 0.00 0.00 C
HETATM 4 O1 RES 1 0.700 -1.212 -0.000 0.00 0.00 O
HETATM 5 O2 RES 1 0.771 1.169 0.000 0.00 0.00 O
HETATM 6 H1 RES 1 -1.813 1.790 0.713 0.00 0.00 H
HETATM 7 H2 RES 1 -1.967 1.754 -0.813 0.00 0.00 H
HETATM 8 H3 RES 1 -1.820 -0.485 -0.814 0.00 0.00 H
HETATM 9 H4 RES 1 -1.820 -0.485 0.814 0.00 0.00 H
HETATM 10 H5 RES 1 -3.197 1.252 0.096 0.00 0.00 H
HETATM 11 H6 RES 1 1.682 -1.022 -0.000 0.00 0.00 H
END

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