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36 changes: 36 additions & 0 deletions
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mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.mol2
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mosdef_dihedral_fit/tests/files/with_errors/CT_CT_C_3_OH_with_errors.pdb
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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 |