HEADER Ideal coordinates for PDB-CCD HEM COMPND HEM AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 CHA HEM A 1 -2.161 -0.125 0.490 1.00 20.00 C HETATM 2 CHB HEM A 1 1.458 -3.419 0.306 1.00 20.00 C HETATM 3 CHC HEM A 1 4.701 0.169 -0.069 1.00 20.00 C HETATM 4 CHD HEM A 1 1.075 3.460 0.018 1.00 20.00 C HETATM 5 C1A HEM A 1 -1.436 -1.305 0.380 1.00 20.00 C HETATM 6 C2A HEM A 1 -2.015 -2.587 0.320 1.00 20.00 C HETATM 7 C3A HEM A 1 -1.009 -3.500 0.270 1.00 20.00 C HETATM 8 C4A HEM A 1 0.216 -2.803 0.298 1.00 20.00 C HETATM 9 CMA HEM A 1 -1.175 -4.996 0.197 1.00 20.00 C HETATM 10 CAA HEM A 1 -3.490 -2.893 0.314 1.00 20.00 C HETATM 11 CBA HEM A 1 -3.998 -2.926 -1.129 1.00 20.00 C HETATM 12 CGA HEM A 1 -5.473 -3.232 -1.136 1.00 20.00 C HETATM 13 O1A HEM A 1 -6.059 -3.405 -0.094 1.00 20.00 O HETATM 14 O2A HEM A 1 -6.137 -3.311 -2.300 1.00 20.00 O HETATM 15 C1B HEM A 1 2.664 -2.707 0.308 1.00 20.00 C HETATM 16 C2B HEM A 1 3.937 -3.328 0.418 1.00 20.00 C HETATM 17 C3B HEM A 1 4.874 -2.341 0.314 1.00 20.00 C HETATM 18 C4B HEM A 1 4.117 -1.079 0.139 1.00 20.00 C HETATM 19 CMB HEM A 1 4.203 -4.798 0.613 1.00 20.00 C HETATM 20 CAB HEM A 1 6.339 -2.497 0.365 1.00 20.00 C HETATM 21 CBB HEM A 1 6.935 -3.419 -0.385 1.00 20.00 C HETATM 22 C1C HEM A 1 3.964 1.345 -0.174 1.00 20.00 C HETATM 23 C2C HEM A 1 4.531 2.601 -0.445 1.00 20.00 C HETATM 24 C3C HEM A 1 3.510 3.536 -0.437 1.00 20.00 C HETATM 25 C4C HEM A 1 2.304 2.846 -0.139 1.00 20.00 C HETATM 26 CMC HEM A 1 5.991 2.880 -0.697 1.00 20.00 C HETATM 27 CAC HEM A 1 3.649 4.981 -0.692 1.00 20.00 C HETATM 28 CBC HEM A 1 4.201 5.407 -1.823 1.00 20.00 C HETATM 29 C1D HEM A 1 -0.102 2.753 0.298 1.00 20.00 C HETATM 30 C2D HEM A 1 -1.382 3.388 0.641 1.00 20.00 C HETATM 31 C3D HEM A 1 -2.283 2.389 0.774 1.00 20.00 C HETATM 32 C4D HEM A 1 -1.561 1.137 0.511 1.00 20.00 C HETATM 33 CMD HEM A 1 -1.639 4.863 0.811 1.00 20.00 C HETATM 34 CAD HEM A 1 -3.741 2.532 1.123 1.00 20.00 C HETATM 35 CBD HEM A 1 -4.573 2.563 -0.160 1.00 20.00 C HETATM 36 CGD HEM A 1 -6.032 2.706 0.189 1.00 20.00 C HETATM 37 O1D HEM A 1 -6.372 2.776 1.347 1.00 20.00 O HETATM 38 O2D HEM A 1 -6.954 2.755 -0.785 1.00 20.00 O HETATM 39 NA HEM A 1 -0.068 -1.456 0.321 1.00 20.00 N HETATM 40 NB HEM A 1 2.820 -1.386 0.207 1.00 20.00 N HETATM 41 NC HEM A 1 2.604 1.506 -0.033 1.00 20.00 N HETATM 42 ND HEM A 1 -0.276 1.431 0.298 1.00 20.00 N HETATM 43 FE HEM A 1 1.010 0.157 -0.060 1.00 20.00 FE HETATM 44 HHB HEM A 1 1.498 -4.508 0.309 1.00 20.00 H HETATM 45 HHC HEM A 1 5.786 0.229 -0.153 1.00 20.00 H HETATM 46 HHD HEM A 1 1.018 4.543 -0.083 1.00 20.00 H HETATM 47 HMA HEM A 1 -1.220 -5.306 -0.847 1.00 20.00 H HETATM 48 HMAA HEM A 1 -0.328 -5.480 0.683 1.00 20.00 H HETATM 49 HMAB HEM A 1 -2.097 -5.285 0.702 1.00 20.00 H HETATM 50 HAA HEM A 1 -3.662 -3.862 0.782 1.00 20.00 H HETATM 51 HAAA HEM A 1 -4.024 -2.121 0.869 1.00 20.00 H HETATM 52 HBA HEM A 1 -3.825 -1.956 -1.597 1.00 20.00 H HETATM 53 HBAA HEM A 1 -3.464 -3.697 -1.684 1.00 20.00 H HETATM 54 HMB HEM A 1 3.256 -5.336 0.660 1.00 20.00 H HETATM 55 HMBA HEM A 1 4.794 -5.175 -0.222 1.00 20.00 H HETATM 56 HMBB HEM A 1 4.752 -4.948 1.543 1.00 20.00 H HETATM 57 HAB HEM A 1 6.927 -1.863 1.011 1.00 20.00 H HETATM 58 HBB HEM A 1 7.994 -3.600 -0.277 1.00 20.00 H HETATM 59 HBBA HEM A 1 6.360 -3.987 -1.102 1.00 20.00 H HETATM 60 HMC HEM A 1 6.554 1.949 -0.639 1.00 20.00 H HETATM 61 HMCA HEM A 1 6.110 3.316 -1.689 1.00 20.00 H HETATM 62 HMCB HEM A 1 6.362 3.578 0.053 1.00 20.00 H HETATM 63 HAC HEM A 1 3.303 5.694 0.042 1.00 20.00 H HETATM 64 HBC HEM A 1 4.614 4.696 -2.523 1.00 20.00 H HETATM 65 HBCA HEM A 1 4.235 6.464 -2.043 1.00 20.00 H HETATM 66 HMD HEM A 1 -0.715 5.415 0.639 1.00 20.00 H HETATM 67 HMDA HEM A 1 -2.394 5.185 0.094 1.00 20.00 H HETATM 68 HMDB HEM A 1 -1.994 5.055 1.824 1.00 20.00 H HETATM 69 HAD HEM A 1 -4.052 1.687 1.738 1.00 20.00 H HETATM 70 HADA HEM A 1 -3.893 3.459 1.677 1.00 20.00 H HETATM 71 HBD HEM A 1 -4.262 3.408 -0.775 1.00 20.00 H HETATM 72 HBDA HEM A 1 -4.421 1.636 -0.714 1.00 20.00 H HETATM 73 H2A HEM A 1 -7.082 -3.510 -2.254 1.00 20.00 H HETATM 74 H2D HEM A 1 -7.877 2.847 -0.512 1.00 20.00 H HETATM 75 HHA HEM A 1 -3.246 -0.188 0.567 1.00 20.00 H CONECT 1 5 32 32 75 CONECT 2 8 15 15 44 CONECT 3 18 22 22 45 CONECT 4 25 25 29 46 CONECT 5 6 6 39 CONECT 6 7 10 CONECT 7 8 8 9 CONECT 8 39 CONECT 9 47 48 49 CONECT 10 11 50 51 CONECT 11 12 52 53 CONECT 12 13 13 14 CONECT 14 73 CONECT 15 16 40 CONECT 16 17 17 19 CONECT 17 18 20 CONECT 18 40 40 CONECT 19 54 55 56 CONECT 20 21 21 57 CONECT 21 58 59 CONECT 22 23 41 CONECT 23 24 24 26 CONECT 24 25 27 CONECT 25 41 CONECT 26 60 61 62 CONECT 27 28 28 63 CONECT 28 64 65 CONECT 29 30 42 42 CONECT 30 31 31 33 CONECT 31 32 34 CONECT 32 42 CONECT 33 66 67 68 CONECT 34 35 69 70 CONECT 35 36 71 72 CONECT 36 37 37 38 CONECT 38 74 CONECT 39 43 CONECT 40 43 CONECT 41 43 CONECT 42 43 END