HEADER    Ideal coordinates
 for PDB-CCD CIT
COMPND    CIT
AUTHOR    pdbccdutils 0.8.6
AUTHOR    RDKit 2023.09.6
HETATM    1  C1  CIT A   1       0.412  -0.006   2.479  1.00 20.00           C
HETATM    2  O1  CIT A   1      -0.446   0.836   2.368  1.00 20.00           O
HETATM    3  O2  CIT A   1       0.812  -0.400   3.698  1.00 20.00           O
HETATM    4  C2  CIT A   1       1.032  -0.616   1.249  1.00 20.00           C
HETATM    5  C3  CIT A   1       0.402   0.002   0.000  1.00 20.00           C
HETATM    6  O7  CIT A   1       0.631   1.412   0.000  1.00 20.00           O
HETATM    7  C4  CIT A   1       1.032  -0.616  -1.249  1.00 20.00           C
HETATM    8  C5  CIT A   1       0.412  -0.006  -2.479  1.00 20.00           C
HETATM    9  O3  CIT A   1      -0.446   0.836  -2.368  1.00 20.00           O
HETATM   10  O4  CIT A   1       0.812  -0.400  -3.698  1.00 20.00           O
HETATM   11  C6  CIT A   1      -1.080  -0.265   0.000  1.00 20.00           C
HETATM   12  O5  CIT A   1      -1.860   0.656   0.000  1.00 20.00           O
HETATM   13  O6  CIT A   1      -1.533  -1.529   0.000  1.00 20.00           O
HETATM   14  HO2 CIT A   1       0.414  -0.009   4.488  1.00 20.00           H
HETATM   15  H21 CIT A   1       2.105  -0.422   1.249  1.00 20.00           H
HETATM   16  H22 CIT A   1       0.858  -1.692   1.249  1.00 20.00           H
HETATM   17  HO7 CIT A   1       1.590   1.540   0.000  1.00 20.00           H
HETATM   18  H41 CIT A   1       2.105  -0.422  -1.249  1.00 20.00           H
HETATM   19  H42 CIT A   1       0.858  -1.692  -1.249  1.00 20.00           H
HETATM   20  HO4 CIT A   1       0.414  -0.009  -4.488  1.00 20.00           H
HETATM   21  HO6 CIT A   1      -2.485  -1.701   0.000  1.00 20.00           H
CONECT    1    2    2    3    4
CONECT    3   14
CONECT    4    5   15   16
CONECT    5    6    7   11
CONECT    6   17
CONECT    7    8   18   19
CONECT    8    9    9   10
CONECT   10   20
CONECT   11   12   12   13
CONECT   13   21
END