HEADER Ideal coordinates for PDB-CCD GEL COMPND GEL AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 GEL A 1 0.254 2.192 0.310 1.00 20.00 C HETATM 2 O1 GEL A 1 0.425 1.100 1.217 1.00 20.00 O HETATM 3 C11 GEL A 1 1.334 1.541 2.227 1.00 20.00 C HETATM 4 C12 GEL A 1 1.562 0.414 3.236 1.00 20.00 C HETATM 5 C13 GEL A 1 2.536 0.886 4.317 1.00 20.00 C HETATM 6 C14 GEL A 1 2.764 -0.241 5.326 1.00 20.00 C HETATM 7 C15 GEL A 1 3.738 0.230 6.408 1.00 20.00 C HETATM 8 C16 GEL A 1 3.966 -0.897 7.416 1.00 20.00 C HETATM 9 C17 GEL A 1 4.939 -0.424 8.498 1.00 20.00 C HETATM 10 C18 GEL A 1 5.167 -1.552 9.506 1.00 20.00 C HETATM 11 C2 GEL A 1 -0.713 1.783 -0.801 1.00 20.00 C HETATM 12 O2 GEL A 1 -0.183 0.658 -1.505 1.00 20.00 O HETATM 13 P2 GEL A 1 -0.004 1.112 -3.039 1.00 20.00 P HETATM 14 O1P GEL A 1 -1.318 1.506 -3.594 1.00 20.00 O HETATM 15 O2P GEL A 1 1.007 2.362 -3.115 1.00 20.00 O HETATM 16 C22 GEL A 1 0.672 -0.276 -4.008 1.00 20.00 C HETATM 17 C23 GEL A 1 0.842 0.154 -5.466 1.00 20.00 C HETATM 18 C24 GEL A 1 1.410 -1.010 -6.279 1.00 20.00 C HETATM 19 C25 GEL A 1 1.580 -0.579 -7.738 1.00 20.00 C HETATM 20 C26 GEL A 1 2.148 -1.744 -8.551 1.00 20.00 C HETATM 21 C27 GEL A 1 2.318 -1.314 -10.009 1.00 20.00 C HETATM 22 C28 GEL A 1 2.885 -2.479 -10.822 1.00 20.00 C HETATM 23 C3 GEL A 1 -2.065 1.411 -0.190 1.00 20.00 C HETATM 24 O3 GEL A 1 -1.894 0.320 0.716 1.00 20.00 O HETATM 25 P3 GEL A 1 -3.348 -0.017 1.318 1.00 20.00 P HETATM 26 O3P GEL A 1 -4.265 -0.387 0.217 1.00 20.00 O HETATM 27 O4P GEL A 1 -3.925 1.276 2.084 1.00 20.00 O HETATM 28 O5P GEL A 1 -3.229 -1.244 2.354 1.00 20.00 O HETATM 29 C31 GEL A 1 -4.545 -1.494 2.851 1.00 20.00 C HETATM 30 C32 GEL A 1 -4.502 -2.656 3.846 1.00 20.00 C HETATM 31 N3 GEL A 1 -3.613 -2.311 4.964 1.00 20.00 N HETATM 32 H11 GEL A 1 -0.150 3.050 0.847 1.00 20.00 H HETATM 33 H12 GEL A 1 1.217 2.457 -0.124 1.00 20.00 H HETATM 34 H111 GEL A 1 0.916 2.408 2.739 1.00 20.00 H HETATM 35 H112 GEL A 1 2.284 1.815 1.767 1.00 20.00 H HETATM 36 H121 GEL A 1 1.981 -0.452 2.723 1.00 20.00 H HETATM 37 H122 GEL A 1 0.613 0.140 3.696 1.00 20.00 H HETATM 38 H131 GEL A 1 2.117 1.752 4.830 1.00 20.00 H HETATM 39 H132 GEL A 1 3.485 1.159 3.857 1.00 20.00 H HETATM 40 H141 GEL A 1 3.183 -1.107 4.814 1.00 20.00 H HETATM 41 H142 GEL A 1 1.815 -0.515 5.786 1.00 20.00 H HETATM 42 H151 GEL A 1 3.319 1.097 6.920 1.00 20.00 H HETATM 43 H152 GEL A 1 4.687 0.504 5.947 1.00 20.00 H HETATM 44 H161 GEL A 1 4.384 -1.763 6.904 1.00 20.00 H HETATM 45 H162 GEL A 1 3.016 -1.170 7.876 1.00 20.00 H HETATM 46 H171 GEL A 1 4.521 0.441 9.010 1.00 20.00 H HETATM 47 H172 GEL A 1 5.889 -0.151 8.038 1.00 20.00 H HETATM 48 H181 GEL A 1 5.861 -1.216 10.277 1.00 20.00 H HETATM 49 H182 GEL A 1 4.218 -1.826 9.966 1.00 20.00 H HETATM 50 H183 GEL A 1 5.586 -2.418 8.994 1.00 20.00 H HETATM 51 H2 GEL A 1 -0.844 2.616 -1.493 1.00 20.00 H HETATM 52 HOP2 GEL A 1 1.849 2.063 -2.745 1.00 20.00 H HETATM 53 H221 GEL A 1 1.640 -0.566 -3.600 1.00 20.00 H HETATM 54 H222 GEL A 1 -0.012 -1.122 -3.957 1.00 20.00 H HETATM 55 H231 GEL A 1 -0.125 0.445 -5.875 1.00 20.00 H HETATM 56 H232 GEL A 1 1.527 1.001 -5.518 1.00 20.00 H HETATM 57 H241 GEL A 1 2.378 -1.300 -5.871 1.00 20.00 H HETATM 58 H242 GEL A 1 0.725 -1.857 -6.228 1.00 20.00 H HETATM 59 H251 GEL A 1 0.612 -0.289 -8.146 1.00 20.00 H HETATM 60 H252 GEL A 1 2.265 0.266 -7.789 1.00 20.00 H HETATM 61 H261 GEL A 1 3.116 -2.035 -8.142 1.00 20.00 H HETATM 62 H262 GEL A 1 1.463 -2.591 -8.499 1.00 20.00 H HETATM 63 H271 GEL A 1 1.350 -1.023 -10.417 1.00 20.00 H HETATM 64 H272 GEL A 1 3.002 -0.467 -10.060 1.00 20.00 H HETATM 65 H281 GEL A 1 3.007 -2.172 -11.861 1.00 20.00 H HETATM 66 H282 GEL A 1 3.853 -2.769 -10.414 1.00 20.00 H HETATM 67 H283 GEL A 1 2.201 -3.325 -10.771 1.00 20.00 H HETATM 68 H31 GEL A 1 -2.470 2.269 0.346 1.00 20.00 H HETATM 69 H32 GEL A 1 -2.755 1.120 -0.982 1.00 20.00 H HETATM 70 HOP4 GEL A 1 -3.300 1.484 2.792 1.00 20.00 H HETATM 71 H311 GEL A 1 -4.920 -0.601 3.352 1.00 20.00 H HETATM 72 H312 GEL A 1 -5.204 -1.750 2.022 1.00 20.00 H HETATM 73 H321 GEL A 1 -5.505 -2.846 4.226 1.00 20.00 H HETATM 74 H322 GEL A 1 -4.127 -3.549 3.346 1.00 20.00 H HETATM 75 HN31 GEL A 1 -3.615 -3.101 5.591 1.00 20.00 H HETATM 76 HN32 GEL A 1 -2.681 -2.245 4.583 1.00 20.00 H CONECT 1 2 11 32 33 CONECT 2 3 CONECT 3 4 34 35 CONECT 4 5 36 37 CONECT 5 6 38 39 CONECT 6 7 40 41 CONECT 7 8 42 43 CONECT 8 9 44 45 CONECT 9 10 46 47 CONECT 10 48 49 50 CONECT 11 12 23 51 CONECT 12 13 CONECT 13 14 14 15 16 CONECT 15 52 CONECT 16 17 53 54 CONECT 17 18 55 56 CONECT 18 19 57 58 CONECT 19 20 59 60 CONECT 20 21 61 62 CONECT 21 22 63 64 CONECT 22 65 66 67 CONECT 23 24 68 69 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 70 CONECT 28 29 CONECT 29 30 71 72 CONECT 30 31 73 74 CONECT 31 75 76 END