HEADER    Ideal coordinates
 for PDB-CCD CIR
COMPND    CIR
AUTHOR    pdbccdutils 0.8.6
AUTHOR    RDKit 2023.09.6
HETATM    1  C   CIR A   1       3.505   0.297  -0.037  1.00 20.00           C
HETATM    2  O   CIR A   1       4.165  -0.036   0.919  1.00 20.00           O
HETATM    3  OXT CIR A   1       3.886   1.346  -0.783  1.00 20.00           O
HETATM    4  CA  CIR A   1       2.258  -0.469  -0.396  1.00 20.00           C
HETATM    5  N   CIR A   1       2.308  -1.801   0.221  1.00 20.00           N
HETATM    6  C3  CIR A   1       1.030   0.286   0.119  1.00 20.00           C
HETATM    7  C4  CIR A   1      -0.240  -0.426  -0.352  1.00 20.00           C
HETATM    8  C5  CIR A   1      -1.467   0.329   0.162  1.00 20.00           C
HETATM    9  N6  CIR A   1      -2.684  -0.352  -0.289  1.00 20.00           N
HETATM   10  C7  CIR A   1      -3.894   0.137   0.047  1.00 20.00           C
HETATM   11  O7  CIR A   1      -3.976   1.143   0.724  1.00 20.00           O
HETATM   12  N8  CIR A   1      -5.012  -0.490  -0.368  1.00 20.00           N
HETATM   13  HXT CIR A   1       4.695   1.804  -0.516  1.00 20.00           H
HETATM   14  HA  CIR A   1       2.194  -0.572  -1.479  1.00 20.00           H
HETATM   15  H2  CIR A   1       2.367  -1.733   1.226  1.00 20.00           H
HETATM   16  H   CIR A   1       1.513  -2.358  -0.057  1.00 20.00           H
HETATM   17  H31 CIR A   1       1.050   0.311   1.208  1.00 20.00           H
HETATM   18  H32 CIR A   1       1.041   1.304  -0.269  1.00 20.00           H
HETATM   19  H41 CIR A   1      -0.259  -0.452  -1.442  1.00 20.00           H
HETATM   20  H42 CIR A   1      -0.251  -1.444   0.035  1.00 20.00           H
HETATM   21  H51 CIR A   1      -1.448   0.354   1.251  1.00 20.00           H
HETATM   22  H52 CIR A   1      -1.457   1.347  -0.226  1.00 20.00           H
HETATM   23  HN6 CIR A   1      -2.618  -1.156  -0.829  1.00 20.00           H
HETATM   24 HN81 CIR A   1      -4.947  -1.293  -0.908  1.00 20.00           H
HETATM   25 HN82 CIR A   1      -5.884  -0.138  -0.126  1.00 20.00           H
CONECT    1    2    2    3    4
CONECT    3   13
CONECT    4    5    6   14
CONECT    5   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   23
CONECT   10   11   11   12
CONECT   12   24   25
END