HEADER Ideal coordinates for PDB-CCD B3P COMPND B3P AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 B3P A 1 -0.018 0.736 0.000 1.00 20.00 C HETATM 2 C2 B3P A 1 -0.149 -0.137 1.249 1.00 20.00 C HETATM 3 C3 B3P A 1 -0.149 -0.137 -1.249 1.00 20.00 C HETATM 4 N1 B3P A 1 -0.023 0.701 -2.448 1.00 20.00 N HETATM 5 C4 B3P A 1 -0.158 -0.193 -3.605 1.00 20.00 C HETATM 6 C5 B3P A 1 -0.035 0.619 -4.896 1.00 20.00 C HETATM 7 C6 B3P A 1 0.945 -1.252 -3.563 1.00 20.00 C HETATM 8 C7 B3P A 1 -1.525 -0.879 -3.563 1.00 20.00 C HETATM 9 N2 B3P A 1 -0.023 0.701 2.448 1.00 20.00 N HETATM 10 C8 B3P A 1 -0.158 -0.193 3.605 1.00 20.00 C HETATM 11 C9 B3P A 1 -0.035 0.619 4.896 1.00 20.00 C HETATM 12 C10 B3P A 1 0.945 -1.252 3.563 1.00 20.00 C HETATM 13 C11 B3P A 1 -1.525 -0.879 3.563 1.00 20.00 C HETATM 14 O1 B3P A 1 1.241 1.259 4.936 1.00 20.00 O HETATM 15 O2 B3P A 1 2.222 -0.611 3.602 1.00 20.00 O HETATM 16 O3 B3P A 1 -2.555 0.109 3.602 1.00 20.00 O HETATM 17 O4 B3P A 1 1.241 1.259 -4.936 1.00 20.00 O HETATM 18 O5 B3P A 1 2.222 -0.611 -3.602 1.00 20.00 O HETATM 19 O6 B3P A 1 -2.555 0.109 -3.602 1.00 20.00 O HETATM 20 H11 B3P A 1 -0.804 1.491 0.000 1.00 20.00 H HETATM 21 H12 B3P A 1 0.955 1.225 0.000 1.00 20.00 H HETATM 22 H21 B3P A 1 0.636 -0.892 1.249 1.00 20.00 H HETATM 23 H22 B3P A 1 -1.123 -0.626 1.249 1.00 20.00 H HETATM 24 H31 B3P A 1 0.636 -0.892 -1.249 1.00 20.00 H HETATM 25 H32 B3P A 1 -1.123 -0.626 -1.249 1.00 20.00 H HETATM 26 HN1 B3P A 1 -0.825 1.313 -2.460 1.00 20.00 H HETATM 27 H51 B3P A 1 -0.135 -0.045 -5.754 1.00 20.00 H HETATM 28 H52 B3P A 1 -0.821 1.373 -4.926 1.00 20.00 H HETATM 29 H61 B3P A 1 0.858 -1.831 -2.643 1.00 20.00 H HETATM 30 H62 B3P A 1 0.845 -1.916 -4.421 1.00 20.00 H HETATM 31 H71 B3P A 1 -1.625 -1.543 -4.421 1.00 20.00 H HETATM 32 H72 B3P A 1 -1.612 -1.458 -2.643 1.00 20.00 H HETATM 33 HN2 B3P A 1 -0.825 1.313 2.460 1.00 20.00 H HETATM 34 H91 B3P A 1 -0.135 -0.045 5.754 1.00 20.00 H HETATM 35 H92 B3P A 1 -0.821 1.373 4.926 1.00 20.00 H HETATM 36 H101 B3P A 1 0.845 -1.916 4.421 1.00 20.00 H HETATM 37 H102 B3P A 1 0.858 -1.831 2.643 1.00 20.00 H HETATM 38 H111 B3P A 1 -1.612 -1.458 2.643 1.00 20.00 H HETATM 39 H112 B3P A 1 -1.625 -1.543 4.421 1.00 20.00 H HETATM 40 HO1 B3P A 1 1.277 1.760 5.762 1.00 20.00 H HETATM 41 HO2 B3P A 1 2.887 -1.312 3.574 1.00 20.00 H HETATM 42 HO3 B3P A 1 -3.398 -0.364 3.574 1.00 20.00 H HETATM 43 HO4 B3P A 1 1.277 1.760 -5.762 1.00 20.00 H HETATM 44 HO5 B3P A 1 2.887 -1.312 -3.574 1.00 20.00 H HETATM 45 HO6 B3P A 1 -3.398 -0.364 -3.574 1.00 20.00 H CONECT 1 2 3 20 21 CONECT 2 9 22 23 CONECT 3 4 24 25 CONECT 4 5 26 CONECT 5 6 7 8 CONECT 6 17 27 28 CONECT 7 18 29 30 CONECT 8 19 31 32 CONECT 9 10 33 CONECT 10 11 12 13 CONECT 11 14 34 35 CONECT 12 15 36 37 CONECT 13 16 38 39 CONECT 14 40 CONECT 15 41 CONECT 16 42 CONECT 17 43 CONECT 18 44 CONECT 19 45 END