HEADER    Ideal coordinates
 for PDB-CCD IBP
COMPND    IBP
AUTHOR    pdbccdutils 0.8.6
AUTHOR    RDKit 2023.09.6
HETATM    1  C1  IBP A   1      -0.364  -0.176  -3.442  1.00 20.00           C
HETATM    2  C2  IBP A   1      -0.931  -0.349   2.970  1.00 20.00           C
HETATM    3  C3  IBP A   1       0.010   0.473   3.851  1.00 20.00           C
HETATM    4  C4  IBP A   1      -0.455   0.394   5.307  1.00 20.00           C
HETATM    5  C5  IBP A   1       1.430  -0.083   3.739  1.00 20.00           C
HETATM    6  C6  IBP A   1       0.825  -0.050  -2.526  1.00 20.00           C
HETATM    7  C7  IBP A   1       1.515   1.293  -2.768  1.00 20.00           C
HETATM    8  C8  IBP A   1       0.366  -0.129  -1.093  1.00 20.00           C
HETATM    9  C9  IBP A   1       0.844  -1.130  -0.268  1.00 20.00           C
HETATM   10  C10 IBP A   1       0.424  -1.201   1.046  1.00 20.00           C
HETATM   11  C11 IBP A   1      -0.473  -0.271   1.536  1.00 20.00           C
HETATM   12  C12 IBP A   1      -0.955   0.726   0.710  1.00 20.00           C
HETATM   13  C13 IBP A   1      -0.531   0.800  -0.603  1.00 20.00           C
HETATM   14  O1  IBP A   1      -0.194  -0.134  -4.773  1.00 20.00           O
HETATM   15  O2  IBP A   1      -1.471  -0.316  -2.979  1.00 20.00           O
HETATM   16  H21 IBP A   1      -0.921  -1.388   3.299  1.00 20.00           H
HETATM   17  H22 IBP A   1      -1.943   0.047   3.050  1.00 20.00           H
HETATM   18  H31 IBP A   1       0.000   1.512   3.523  1.00 20.00           H
HETATM   19  H41 IBP A   1       0.215   0.980   5.935  1.00 20.00           H
HETATM   20  H42 IBP A   1      -1.467   0.791   5.387  1.00 20.00           H
HETATM   21  H43 IBP A   1      -0.445  -0.644   5.636  1.00 20.00           H
HETATM   22  H51 IBP A   1       1.440  -1.122   4.068  1.00 20.00           H
HETATM   23  H52 IBP A   1       1.762  -0.027   2.702  1.00 20.00           H
HETATM   24  H53 IBP A   1       2.101   0.503   4.367  1.00 20.00           H
HETATM   25  H61 IBP A   1       1.526  -0.860  -2.728  1.00 20.00           H
HETATM   26  H71 IBP A   1       0.813   2.103  -2.566  1.00 20.00           H
HETATM   27  H72 IBP A   1       2.375   1.384  -2.106  1.00 20.00           H
HETATM   28  H73 IBP A   1       1.847   1.350  -3.805  1.00 20.00           H
HETATM   29  H91 IBP A   1       1.546  -1.856  -0.651  1.00 20.00           H
HETATM   30 H101 IBP A   1       0.797  -1.983   1.690  1.00 20.00           H
HETATM   31 H121 IBP A   1      -1.656   1.452   1.093  1.00 20.00           H
HETATM   32 H131 IBP A   1      -0.904   1.582  -1.247  1.00 20.00           H
HETATM   33  HO1 IBP A   1      -0.958  -0.215  -5.361  1.00 20.00           H
CONECT    1    6   14   15   15
CONECT    2    3   11   16   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5   22   23   24
CONECT    6    7    8   25
CONECT    7   26   27   28
CONECT    8    9    9   13
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12
CONECT   12   13   13   31
CONECT   13   32
CONECT   14   33
END