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view test-data/ligand.pdb @ 0:89c3bd4f50a3 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:04 -0400
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COMPND    ligand.pdb
HETATM    1  N1  UNL     1      15.435  16.853  20.409  1.00  0.00           N  
HETATM    2  C1  UNL     1      16.590  17.076  19.806  1.00  0.00           C  
HETATM    3  C2  UNL     1      16.744  17.026  18.284  1.00  0.00           C  
HETATM    4  C3  UNL     1      15.665  17.769  17.432  1.00  0.00           C  
HETATM    5  C4  UNL     1      16.342  18.373  16.158  1.00  0.00           C  
HETATM    6  C5  UNL     1      15.343  19.117  15.238  1.00  0.00           C  
HETATM    7  N2  UNL     1      17.490  17.322  20.605  1.00  0.00           N  
HETATM    8  C6  UNL     1      17.038  17.301  21.958  1.00  0.00           C  
HETATM    9  C7  UNL     1      17.702  17.527  23.277  1.00  0.00           C  
HETATM   10  N3  UNL     1      16.875  17.410  24.401  1.00  0.00           N  
HETATM   11  N4  UNL     1      15.412  17.079  24.315  1.00  0.00           N  
HETATM   12  C8  UNL     1      14.740  16.856  23.098  1.00  0.00           C  
HETATM   13  O1  UNL     1      13.508  16.576  23.010  1.00  0.00           O  
HETATM   14  C9  UNL     1      15.646  16.983  21.839  1.00  0.00           C  
HETATM   15  O2  UNL     1      18.900  17.796  23.331  1.00  0.00           O  
CONECT    1    2    2   14
CONECT    2    3    7
CONECT    3    4
CONECT    4    5
CONECT    5    6
CONECT    7    8    8
CONECT    8    9   14
CONECT    9   10   15   15
CONECT   10   11   11
CONECT   11   12
CONECT   12   13   13   14
END