HEADER Ideal coordinates for PDB-CCD PIA COMPND PIA AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 N1 PIA A 1 -0.872 -3.026 -1.194 1.00 20.00 N HETATM 2 CA1 PIA A 1 -1.828 -2.151 -0.504 1.00 20.00 C HETATM 3 CB1 PIA A 1 -2.017 -2.635 0.935 1.00 20.00 C HETATM 4 C1 PIA A 1 -1.301 -0.739 -0.494 1.00 20.00 C HETATM 5 N2 PIA A 1 -0.046 -0.428 -0.391 1.00 20.00 N HETATM 6 N3 PIA A 1 -2.082 0.377 -0.598 1.00 20.00 N HETATM 7 C2 PIA A 1 -1.281 1.464 -0.554 1.00 20.00 C HETATM 8 O2 PIA A 1 -1.617 2.633 -0.618 1.00 20.00 O HETATM 9 CA2 PIA A 1 0.086 0.933 -0.415 1.00 20.00 C HETATM 10 CA3 PIA A 1 -3.541 0.392 -0.735 1.00 20.00 C HETATM 11 C3 PIA A 1 -4.173 0.436 0.632 1.00 20.00 C HETATM 12 O3 PIA A 1 -3.477 0.454 1.620 1.00 20.00 O HETATM 13 CB2 PIA A 1 1.255 1.656 -0.330 1.00 20.00 C HETATM 14 CG2 PIA A 1 2.525 0.969 -0.084 1.00 20.00 C HETATM 15 CD1 PIA A 1 2.575 -0.432 -0.060 1.00 20.00 C HETATM 16 CD2 PIA A 1 3.698 1.710 0.122 1.00 20.00 C HETATM 17 CE1 PIA A 1 3.767 -1.069 0.170 1.00 20.00 C HETATM 18 CE2 PIA A 1 4.884 1.062 0.351 1.00 20.00 C HETATM 19 CZ PIA A 1 4.925 -0.328 0.379 1.00 20.00 C HETATM 20 OH PIA A 1 6.102 -0.965 0.607 1.00 20.00 O HETATM 21 OXT PIA A 1 -5.510 0.457 0.753 1.00 20.00 O HETATM 22 H PIA A 1 0.042 -2.970 -0.769 1.00 20.00 H HETATM 23 H2 PIA A 1 -1.203 -3.979 -1.214 1.00 20.00 H HETATM 24 HA1 PIA A 1 -2.786 -2.177 -1.024 1.00 20.00 H HETATM 25 HB11 PIA A 1 -1.059 -2.608 1.456 1.00 20.00 H HETATM 26 HB12 PIA A 1 -2.727 -1.985 1.447 1.00 20.00 H HETATM 27 HB13 PIA A 1 -2.398 -3.656 0.928 1.00 20.00 H HETATM 28 HA31 PIA A 1 -3.843 1.271 -1.304 1.00 20.00 H HETATM 29 HA32 PIA A 1 -3.866 -0.508 -1.257 1.00 20.00 H HETATM 30 HB2 PIA A 1 1.235 2.730 -0.445 1.00 20.00 H HETATM 31 HD1 PIA A 1 1.676 -1.008 -0.222 1.00 20.00 H HETATM 32 HD2 PIA A 1 3.667 2.790 0.100 1.00 20.00 H HETATM 33 HE1 PIA A 1 3.806 -2.148 0.189 1.00 20.00 H HETATM 34 HE2 PIA A 1 5.788 1.631 0.510 1.00 20.00 H HETATM 35 HH PIA A 1 6.606 -1.159 -0.196 1.00 20.00 H HETATM 36 HXT PIA A 1 -5.869 0.485 1.651 1.00 20.00 H CONECT 1 2 22 23 CONECT 2 3 4 24 CONECT 3 25 26 27 CONECT 4 5 5 6 CONECT 5 9 CONECT 6 7 10 CONECT 7 8 8 9 CONECT 9 13 13 CONECT 10 11 28 29 CONECT 11 12 12 21 CONECT 13 14 30 CONECT 14 15 15 16 CONECT 15 17 31 CONECT 16 18 18 32 CONECT 17 19 19 33 CONECT 18 19 34 CONECT 19 20 CONECT 20 35 CONECT 21 36 END