XBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C7 | doub | 1.21Å | 1.24Å | |
| N4 | C3 | doub | 1.32Å | 1.38Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.54Å | |
| C7 | N8 | sing | 1.35Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N8 | sing | 1.46Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| N8 | H21 | sing | 0.97Å | 1.00Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C7 | C5 | 121.3° | 120.0° |
| O9 | C7 | N8 | 118.9° | 120.0° |
| C3 | N4 | C5 | 118.2° | 121.6° |
| N4 | C3 | C2 | 124.7° | 120.9° |
| N4 | C3 | H19 | 117.7° | 119.6° |
| N4 | C5 | C7 | 118.3° | 119.7° |
| N4 | C5 | C6 | 120.4° | 120.5° |
| C3 | C2 | C1 | 116.4° | 119.4° |
| C3 | C2 | H18 | 121.8° | 120.3° |
| C2 | C3 | H19 | 117.6° | 119.5° |
| C5 | C7 | N8 | 116.9° | 120.0° |
| C7 | C5 | C6 | 121.3° | 119.7° |
| C7 | N8 | C10 | 122.5° | 120.0° |
| C7 | N8 | H21 | 118.8° | 120.0° |
| C15 | C16 | C11 | 121.0° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H27 | 119.9° | 120.0° |
| C15 | C16 | H28 | 119.5° | 120.0° |
| C16 | C11 | C10 | 121.2° | 120.0° |
| C16 | C11 | C12 | 117.9° | 119.9° |
| C11 | C16 | H28 | 119.5° | 120.0° |
| C5 | C6 | C1 | 119.5° | 119.1° |
| C5 | C6 | H20 | 120.3° | 120.4° |
| N8 | C10 | C11 | 114.8° | 109.5° |
| C10 | N8 | H21 | 118.7° | 120.0° |
| N8 | C10 | H22 | 108.1° | 109.5° |
| N8 | C10 | H23 | 108.1° | 109.4° |
| C10 | C11 | C12 | 120.9° | 120.1° |
| C11 | C10 | H22 | 108.1° | 109.5° |
| C11 | C10 | H23 | 108.1° | 109.5° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H26 | 120.2° | 120.0° |
| C14 | C15 | H27 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H24 | 119.5° | 120.0° |
| C2 | C1 | C6 | 120.8° | 118.5° |
| C2 | C1 | H17 | 119.6° | 120.8° |
| C1 | C2 | H18 | 121.8° | 120.3° |
| C6 | C1 | H17 | 119.6° | 120.7° |
| C1 | C6 | H20 | 120.2° | 120.5° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H25 | 119.8° | 120.0° |
| C13 | C14 | H26 | 120.2° | 120.0° |
| C12 | C13 | H25 | 119.9° | 120.0° |
| C13 | C12 | H24 | 119.5° | 120.0° |
| H22 | C10 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C7 | C5 | N4 | 19.3° | 180.0° |
| O9 | C7 | C5 | N8 | 160.2° | 180.0° |
| O9 | C7 | C5 | C6 | 159.5° | 0.4° |
| O9 | C7 | N8 | C10 | 14.2° | 0.1° |
| O9 | C7 | N8 | H21 | 165.8° | 180.0° |
| N4 | C3 | C2 | H19 | 180.0° | 180.0° |
| C3 | N4 | C5 | C7 | 179.6° | 180.0° |
| C3 | N4 | C5 | C6 | 0.8° | 0.3° |
| N4 | C3 | C2 | C1 | 3.5° | 0.1° |
| N4 | C3 | C2 | H18 | 176.5° | 180.0° |
| C5 | N4 | C3 | C2 | 2.3° | 0.3° |
| N4 | C5 | C7 | C6 | 178.8° | 179.6° |
| N4 | C5 | C7 | N8 | 179.5° | 0.0° |
| N4 | C5 | C6 | C1 | 2.4° | 0.0° |
| N4 | C5 | C6 | H20 | 177.6° | 180.0° |
| C5 | N4 | C3 | H19 | 177.7° | 179.7° |
| C3 | C2 | C1 | H18 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C3 | C2 | C1 | H17 | 178.3° | 180.0° |
| C5 | C7 | N8 | C10 | 174.9° | 180.0° |
| C7 | C5 | C6 | C1 | 178.8° | 179.7° |
| C7 | C5 | C6 | H20 | 1.2° | 0.4° |
| C5 | C7 | N8 | H21 | 5.1° | 0.0° |
| N8 | C7 | C5 | C6 | 0.7° | 179.6° |
| C7 | N8 | C10 | H21 | 180.0° | 179.9° |
| C7 | N8 | C10 | C11 | 164.0° | 180.0° |
| C7 | N8 | C10 | H22 | 75.2° | 59.9° |
| C7 | N8 | C10 | H23 | 43.2° | 60.0° |
| C15 | C16 | C11 | H28 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 179.4° | 180.0° |
| C16 | C15 | C14 | H27 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.3° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H26 | 180.0° | 180.0° |
| C16 | C11 | C10 | N8 | 38.6° | 90.0° |
| C16 | C11 | C10 | C12 | 179.2° | 179.7° |
| C11 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C11 | C12 | C13 | 1.2° | 0.5° |
| C11 | C16 | C15 | H27 | 179.6° | 180.0° |
| C16 | C11 | C10 | H22 | 159.4° | 30.0° |
| C16 | C11 | C10 | H23 | 82.2° | 150.0° |
| C16 | C11 | C12 | H24 | 178.8° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.2° |
| C5 | C6 | C1 | H20 | 180.0° | 180.0° |
| C5 | C6 | C1 | H17 | 178.9° | 180.0° |
| N8 | C10 | C11 | H22 | 120.8° | 120.1° |
| N8 | C10 | C11 | H23 | 120.8° | 119.9° |
| N8 | C10 | C11 | C12 | 140.6° | 89.7° |
| N8 | C10 | H22 | H23 | 117.6° | 120.0° |
| C10 | C11 | C12 | C13 | 179.6° | 179.8° |
| C10 | C11 | C16 | H28 | 0.6° | 0.1° |
| C11 | C10 | N8 | H21 | 16.0° | 0.1° |
| C11 | C10 | H22 | H23 | 117.5° | 120.0° |
| C10 | C11 | C12 | H24 | 0.4° | 0.3° |
| C15 | C14 | C13 | H26 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 1.0° | 0.2° |
| C15 | C14 | C13 | H25 | 179.0° | 180.0° |
| C14 | C15 | C16 | H28 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.5° |
| C11 | C12 | C13 | H24 | 180.0° | 179.5° |
| C11 | C12 | C13 | H25 | 178.3° | 179.7° |
| C12 | C11 | C16 | H28 | 179.8° | 179.8° |
| C12 | C11 | C10 | H22 | 19.8° | 150.3° |
| C12 | C11 | C10 | H23 | 98.6° | 30.3° |
| C2 | C1 | C6 | H17 | 180.0° | 179.8° |
| C2 | C1 | C6 | H20 | 178.9° | 179.7° |
| C1 | C2 | C3 | H19 | 176.5° | 180.0° |
| C6 | C1 | C2 | H18 | 178.3° | 179.7° |
| C14 | C13 | C12 | H25 | 180.0° | 179.8° |
| C13 | C14 | C15 | H27 | 179.9° | 180.0° |
| C14 | C13 | C12 | H24 | 178.4° | 180.0° |
| C12 | C13 | C14 | H26 | 179.0° | 179.7° |
| H17 | C1 | C2 | H18 | 1.7° | 0.1° |
| H17 | C1 | C6 | H20 | 1.1° | 0.1° |
| H25 | C13 | C14 | H26 | 1.0° | 0.1° |
| H25 | C13 | C12 | H24 | 1.6° | 0.2° |
| H26 | C14 | C15 | H27 | 0.0° | 0.0° |
| H27 | C15 | C16 | H28 | 0.4° | 0.1° |
| H18 | C2 | C3 | H19 | 3.5° | 0.0° |
| H21 | N8 | C10 | H22 | 104.8° | 120.0° |
| H21 | N8 | C10 | H23 | 136.8° | 120.0° |
