XYO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | sing | 1.48Å | 1.52Å | |
| C1 | C3 | sing | 1.41Å | 1.45Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.40Å | Aromatic |
| N2 | N5 | sing | 1.28Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.41Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.44Å | |
| C6 | O10 | sing | 1.35Å | 1.43Å | |
| C6 | O8 | doub | 1.22Å | 1.26Å | |
| C7 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| O10 | C16 | sing | 1.45Å | 1.44Å | |
| C11 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | BR12 | sing | 1.89Å | 1.91Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C3 | 124.2° | 126.3° |
| C6 | C1 | N2 | 127.2° | 126.3° |
| C1 | C6 | O10 | 113.8° | 120.0° |
| C1 | C6 | O8 | 123.9° | 120.0° |
| C3 | C1 | N2 | 108.6° | 107.3° |
| C1 | C3 | C4 | 107.2° | 105.4° |
| C1 | C3 | H18 | 126.4° | 127.3° |
| C1 | N2 | N5 | 106.7° | 110.4° |
| N2 | N5 | C4 | 111.5° | 110.0° |
| N2 | N5 | H19 | 124.2° | 125.0° |
| C3 | C4 | N5 | 106.0° | 106.8° |
| C3 | C4 | C7 | 127.8° | 126.6° |
| C4 | C3 | H18 | 126.3° | 127.3° |
| N5 | C4 | C7 | 126.2° | 126.6° |
| C4 | N5 | H19 | 124.3° | 125.0° |
| C4 | C7 | C9 | 124.4° | 120.2° |
| C4 | C7 | C13 | 116.0° | 120.1° |
| O10 | C6 | O8 | 122.2° | 120.0° |
| C6 | O10 | C16 | 122.9° | 117.0° |
| C9 | C7 | C13 | 119.7° | 119.7° |
| C7 | C9 | C11 | 116.9° | 119.9° |
| C7 | C9 | H20 | 121.6° | 120.1° |
| C7 | C13 | C14 | 121.3° | 119.8° |
| C7 | C13 | H21 | 119.3° | 120.1° |
| C9 | C11 | C15 | 123.8° | 120.1° |
| C9 | C11 | BR12 | 121.6° | 119.9° |
| C11 | C9 | H20 | 121.6° | 120.1° |
| O10 | C16 | C17 | 103.6° | 109.5° |
| O10 | C16 | H25 | 110.9° | 109.5° |
| O10 | C16 | H24 | 110.9° | 109.5° |
| C15 | C11 | BR12 | 114.5° | 120.0° |
| C11 | C15 | C14 | 117.6° | 120.2° |
| C11 | C15 | H23 | 121.2° | 119.9° |
| C13 | C14 | C15 | 120.8° | 120.2° |
| C14 | C13 | H21 | 119.4° | 120.1° |
| C13 | C14 | H22 | 119.6° | 119.9° |
| C14 | C15 | H23 | 121.2° | 119.9° |
| C15 | C14 | H22 | 119.6° | 119.9° |
| C17 | C16 | H25 | 110.9° | 109.5° |
| C17 | C16 | H24 | 110.9° | 109.5° |
| C16 | C17 | H27 | 109.5° | 109.4° |
| C16 | C17 | H28 | 109.4° | 109.5° |
| C16 | C17 | H26 | 109.5° | 109.4° |
| H25 | C16 | H24 | 109.4° | 109.5° |
| H27 | C17 | H28 | 109.5° | 109.5° |
| H27 | C17 | H26 | 109.5° | 109.5° |
| H28 | C17 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C3 | N2 | 179.6° | 179.7° |
| C6 | C1 | N2 | N5 | 179.7° | 180.0° |
| C6 | C1 | C3 | C4 | 179.4° | 180.0° |
| C1 | C6 | O10 | O8 | 179.5° | 180.0° |
| C1 | C6 | O10 | C16 | 179.7° | 180.0° |
| C6 | C1 | C3 | H18 | 0.6° | 0.0° |
| C3 | C1 | N2 | N5 | 0.1° | 0.2° |
| C1 | C3 | C4 | H18 | 180.0° | 179.9° |
| C1 | C3 | C4 | N5 | 0.3° | 0.2° |
| C1 | C3 | C4 | C7 | 177.5° | 179.9° |
| C3 | C1 | C6 | O10 | 2.6° | 180.0° |
| C3 | C1 | C6 | O8 | 177.9° | 0.0° |
| N2 | C1 | C3 | C4 | 0.2° | 0.3° |
| C1 | N2 | N5 | C4 | 0.3° | 0.1° |
| N2 | C1 | C6 | O10 | 177.9° | 0.3° |
| N2 | C1 | C6 | O8 | 1.7° | 179.7° |
| N2 | C1 | C3 | H18 | 179.8° | 179.7° |
| C1 | N2 | N5 | H19 | 179.7° | 179.9° |
| N2 | N5 | C4 | C3 | 0.4° | 0.1° |
| N2 | N5 | C4 | H19 | 180.0° | 179.9° |
| N2 | N5 | C4 | C7 | 177.5° | 179.8° |
| C3 | C4 | N5 | C7 | 177.9° | 179.7° |
| C3 | C4 | C7 | C9 | 159.4° | 180.0° |
| C3 | C4 | C7 | C13 | 18.9° | 0.6° |
| C3 | C4 | N5 | H19 | 179.6° | 179.9° |
| N5 | C4 | C7 | C9 | 18.0° | 0.3° |
| N5 | C4 | C7 | C13 | 163.7° | 179.7° |
| N5 | C4 | C3 | H18 | 179.7° | 179.7° |
| C4 | C7 | C9 | C13 | 178.3° | 179.4° |
| C4 | C7 | C9 | C11 | 178.0° | 180.0° |
| C4 | C7 | C13 | C14 | 179.1° | 179.8° |
| C4 | C7 | C13 | H21 | 0.9° | 0.4° |
| C7 | C4 | C3 | H18 | 2.5° | 0.0° |
| C7 | C4 | N5 | H19 | 2.5° | 0.2° |
| C4 | C7 | C9 | H20 | 2.0° | 0.1° |
| C6 | O10 | C16 | C17 | 151.7° | 180.0° |
| C6 | O10 | C16 | H25 | 32.7° | 60.0° |
| C6 | O10 | C16 | H24 | 89.2° | 60.0° |
| O8 | C6 | O10 | C16 | 0.8° | 0.0° |
| C7 | C9 | C11 | H20 | 180.0° | 179.9° |
| C7 | C9 | C11 | C15 | 1.6° | 0.0° |
| C7 | C9 | C11 | BR12 | 173.8° | 179.7° |
| C9 | C7 | C13 | C14 | 0.7° | 0.9° |
| C9 | C7 | C13 | H21 | 179.3° | 179.8° |
| C13 | C7 | C9 | C11 | 0.3° | 0.6° |
| C7 | C13 | C14 | H21 | 180.0° | 179.4° |
| C7 | C13 | C14 | C15 | 0.5° | 0.5° |
| C13 | C7 | C9 | H20 | 179.7° | 179.5° |
| C7 | C13 | C14 | H22 | 179.5° | 179.9° |
| C9 | C11 | C15 | BR12 | 175.6° | 179.8° |
| C9 | C11 | C15 | C14 | 1.8° | 0.3° |
| C9 | C11 | C15 | H23 | 178.2° | 179.8° |
| O10 | C16 | C17 | H25 | 119.1° | 120.0° |
| O10 | C16 | C17 | H24 | 119.1° | 120.0° |
| O10 | C16 | H25 | H24 | 122.7° | 120.0° |
| O10 | C16 | C17 | H27 | 180.0° | 180.0° |
| O10 | C16 | C17 | H28 | 60.0° | 60.0° |
| O10 | C16 | C17 | H26 | 60.0° | 60.0° |
| C11 | C15 | C14 | C13 | 0.7° | 0.0° |
| C11 | C15 | C14 | H23 | 180.0° | 179.9° |
| C15 | C11 | C9 | H20 | 178.4° | 179.9° |
| C11 | C15 | C14 | H22 | 179.3° | 179.5° |
| BR12 | C11 | C15 | C14 | 173.8° | 180.0° |
| BR12 | C11 | C15 | H23 | 6.2° | 0.0° |
| BR12 | C11 | C9 | H20 | 6.2° | 0.2° |
| C13 | C14 | C15 | H22 | 180.0° | 179.6° |
| C13 | C14 | C15 | H23 | 179.3° | 180.0° |
| C15 | C14 | C13 | H21 | 179.5° | 179.9° |
| C17 | C16 | H25 | H24 | 122.7° | 120.0° |
| C16 | C17 | H27 | H28 | 120.0° | 120.0° |
| C16 | C17 | H27 | H26 | 120.0° | 119.9° |
| C16 | C17 | H28 | H26 | 120.0° | 120.0° |
| H21 | C13 | C14 | H22 | 0.5° | 0.5° |
| H23 | C15 | C14 | H22 | 0.7° | 0.4° |
| H25 | C16 | C17 | H27 | 61.0° | 60.0° |
| H25 | C16 | C17 | H28 | 179.1° | 60.0° |
| H25 | C16 | C17 | H26 | 59.1° | 180.0° |
| H24 | C16 | C17 | H27 | 60.9° | 60.0° |
| H24 | C16 | C17 | H28 | 59.1° | 180.0° |
| H24 | C16 | C17 | H26 | 179.1° | 60.0° |
| H27 | C17 | H28 | H26 | 120.0° | 120.1° |
