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Diffstat (limited to 'tests/files/Eucalyptol.pdbqt')
| -rw-r--r-- | tests/files/Eucalyptol.pdbqt | 22 |
1 files changed, 22 insertions, 0 deletions
diff --git a/tests/files/Eucalyptol.pdbqt b/tests/files/Eucalyptol.pdbqt new file mode 100644 index 0000000..a92914a --- /dev/null +++ b/tests/files/Eucalyptol.pdbqt @@ -0,0 +1,22 @@ +REMARK Name = +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_2 +REMARK 2 A between atoms: C_2 and C_11 +REMARK 3 A between atoms: C_6 and C_10 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 0.937 -0.135 -0.034 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 2.469 -0.028 0.003 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 2.954 1.145 0.903 0.00 0.00 +0.000 C +ATOM 4 C UNL 1 2.482 0.909 2.351 0.00 0.00 +0.000 C +ATOM 5 C UNL 1 2.921 -0.490 2.797 0.00 0.00 +0.000 C +ATOM 6 C UNL 1 3.781 -1.141 1.697 0.00 0.00 +0.000 C +ATOM 7 O UNL 1 2.972 -1.282 0.511 0.00 0.00 +0.000 OA +ATOM 8 C UNL 1 4.986 -0.243 1.358 0.00 0.00 +0.000 C +ATOM 9 C UNL 1 4.494 1.151 0.952 0.00 0.00 +0.000 C +ATOM 10 C UNL 1 4.237 -2.536 2.112 0.00 0.00 +0.000 C +ATOM 11 C UNL 1 2.966 0.109 -1.444 0.00 0.00 +0.000 C +ENDROOT +TORSDOF 0 |