HEADER Ideal coordinates for PDB-CCD THG COMPND THG AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 N3 THG A 1 1.763 1.442 5.858 1.00 20.00 N HETATM 2 C2 THG A 1 2.510 0.304 5.844 1.00 20.00 C HETATM 3 N1 THG A 1 1.980 -0.865 5.558 1.00 20.00 N HETATM 4 C8A THG A 1 0.680 -0.979 5.263 1.00 20.00 C HETATM 5 C4A THG A 1 -0.124 0.151 5.261 1.00 20.00 C HETATM 6 C4 THG A 1 0.446 1.392 5.566 1.00 20.00 C HETATM 7 N8 THG A 1 0.133 -2.215 4.956 1.00 20.00 N HETATM 8 C7 THG A 1 -1.325 -2.384 5.010 1.00 20.00 C HETATM 9 C6 THG A 1 -1.977 -1.186 4.303 1.00 20.00 C HETATM 10 N5 THG A 1 -1.498 0.043 4.955 1.00 20.00 N HETATM 11 C9 THG A 1 -1.577 -1.177 2.826 1.00 20.00 C HETATM 12 N10 THG A 1 -2.174 -0.014 2.165 1.00 20.00 N HETATM 13 C4' THG A 1 -1.950 0.207 0.811 1.00 20.00 C HETATM 14 C3' THG A 1 -2.518 1.313 0.185 1.00 20.00 C HETATM 15 C2' THG A 1 -2.298 1.535 -1.154 1.00 20.00 C HETATM 16 C1' THG A 1 -1.503 0.648 -1.887 1.00 20.00 C HETATM 17 C6' THG A 1 -0.934 -0.460 -1.255 1.00 20.00 C HETATM 18 C5' THG A 1 -1.153 -0.674 0.086 1.00 20.00 C HETATM 19 C11 THG A 1 -1.266 0.883 -3.324 1.00 20.00 C HETATM 20 N THG A 1 -0.500 0.027 -4.029 1.00 20.00 N HETATM 21 CA THG A 1 -0.264 0.261 -5.456 1.00 20.00 C HETATM 22 C THG A 1 -1.334 -0.429 -6.261 1.00 20.00 C HETATM 23 OX2 THG A 1 -1.908 -1.549 -5.794 1.00 20.00 O HETATM 24 OX1 THG A 1 -1.676 0.024 -7.327 1.00 20.00 O HETATM 25 CB THG A 1 1.106 -0.297 -5.844 1.00 20.00 C HETATM 26 CG THG A 1 2.192 0.404 -5.027 1.00 20.00 C HETATM 27 CD THG A 1 3.542 -0.145 -5.410 1.00 20.00 C HETATM 28 OE1 THG A 1 3.626 -1.009 -6.250 1.00 20.00 O HETATM 29 OE2 THG A 1 4.651 0.324 -4.817 1.00 20.00 O HETATM 30 O11 THG A 1 -1.762 1.848 -3.872 1.00 20.00 O HETATM 31 O4 THG A 1 -0.233 2.407 5.572 1.00 20.00 O HETATM 32 N2 THG A 1 3.848 0.378 6.140 1.00 20.00 N HETATM 33 HN3 THG A 1 2.180 2.291 6.072 1.00 20.00 H HETATM 34 HN8 THG A 1 0.705 -2.959 4.711 1.00 20.00 H HETATM 35 HC71 THG A 1 -1.653 -2.420 6.048 1.00 20.00 H HETATM 36 HC72 THG A 1 -1.607 -3.307 4.503 1.00 20.00 H HETATM 37 HC6 THG A 1 -3.061 -1.251 4.390 1.00 20.00 H HETATM 38 HN5 THG A 1 -2.113 0.762 5.170 1.00 20.00 H HETATM 39 HC91 THG A 1 -0.491 -1.124 2.744 1.00 20.00 H HETATM 40 HC92 THG A 1 -1.933 -2.089 2.348 1.00 20.00 H HETATM 41 H10 THG A 1 -2.725 0.601 2.673 1.00 20.00 H HETATM 42 HC3 THG A 1 -3.132 1.997 0.751 1.00 20.00 H HETATM 43 HC2 THG A 1 -2.739 2.393 -1.640 1.00 20.00 H HETATM 44 HC61 THG A 1 -0.320 -1.147 -1.819 1.00 20.00 H HETATM 45 HC5 THG A 1 -0.714 -1.531 0.574 1.00 20.00 H HETATM 46 HN THG A 1 -0.104 -0.742 -3.592 1.00 20.00 H HETATM 47 HCA THG A 1 -0.291 1.331 -5.659 1.00 20.00 H HETATM 48 HX2 THG A 1 -2.595 -1.993 -6.311 1.00 20.00 H HETATM 49 HCB1 THG A 1 1.133 -1.367 -5.642 1.00 20.00 H HETATM 50 HCB2 THG A 1 1.281 -0.123 -6.906 1.00 20.00 H HETATM 51 HCG1 THG A 1 2.165 1.474 -5.230 1.00 20.00 H HETATM 52 HCG2 THG A 1 2.017 0.230 -3.965 1.00 20.00 H HETATM 53 HE2 THG A 1 5.517 -0.028 -5.062 1.00 20.00 H HETATM 54 HN21 THG A 1 4.390 -0.425 6.138 1.00 20.00 H HETATM 55 HN22 THG A 1 4.252 1.235 6.349 1.00 20.00 H CONECT 1 2 6 33 CONECT 2 3 3 32 CONECT 3 4 CONECT 4 5 5 7 CONECT 5 6 10 CONECT 6 31 31 CONECT 7 8 34 CONECT 8 9 35 36 CONECT 9 10 11 37 CONECT 10 38 CONECT 11 12 39 40 CONECT 12 13 41 CONECT 13 14 14 18 CONECT 14 15 42 CONECT 15 16 16 43 CONECT 16 17 19 CONECT 17 18 18 44 CONECT 18 45 CONECT 19 20 30 30 CONECT 20 21 46 CONECT 21 22 25 47 CONECT 22 23 24 24 CONECT 23 48 CONECT 25 26 49 50 CONECT 26 27 51 52 CONECT 27 28 28 29 CONECT 29 53 CONECT 32 54 55 END