QBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| C18 | N1 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C19 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C4 | sing | 1.48Å | 1.49Å | |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.36Å | 1.35Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C3 | sing | 1.47Å | 1.50Å | |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | O1 | 108.3° | 109.5° |
| C17 | C18 | N1 | 112.1° | 109.5° |
| C18 | C17 | H9 | 109.8° | 109.5° |
| C18 | C17 | H10 | 109.8° | 109.5° |
| C17 | C18 | H22 | 108.8° | 109.5° |
| C17 | C18 | H23 | 108.8° | 109.5° |
| C17 | O1 | C14 | 118.2° | 117.0° |
| O1 | C17 | H9 | 109.8° | 109.5° |
| O1 | C17 | H10 | 109.8° | 109.5° |
| C18 | N1 | C19 | 112.6° | 111.0° |
| C18 | N1 | H1 | 108.7° | 111.0° |
| N1 | C18 | H22 | 108.8° | 109.4° |
| N1 | C18 | H23 | 108.8° | 109.4° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | C11 | 121.4° | 119.9° |
| C12 | C13 | H7 | 120.2° | 120.0° |
| C13 | C12 | H20 | 119.3° | 120.1° |
| C13 | C14 | O1 | 120.0° | 119.9° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C14 | C13 | H7 | 120.1° | 119.9° |
| O1 | C14 | C15 | 120.0° | 119.9° |
| C12 | C11 | C4 | 121.1° | 120.1° |
| C12 | C11 | C16 | 117.8° | 119.8° |
| C11 | C12 | H20 | 119.3° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H8 | 120.1° | 120.0° |
| C19 | N1 | H1 | 108.7° | 111.0° |
| N1 | C19 | H24 | 109.5° | 109.5° |
| N1 | C19 | H25 | 109.4° | 109.5° |
| N1 | C19 | H26 | 109.5° | 109.5° |
| C9 | C10 | C5 | 120.8° | 119.9° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C9 | C10 | H6 | 119.6° | 120.1° |
| C10 | C9 | H19 | 119.9° | 119.9° |
| C10 | C5 | C4 | 121.0° | 120.1° |
| C10 | C5 | C6 | 118.0° | 119.7° |
| C5 | C10 | H6 | 119.6° | 120.1° |
| C25 | C24 | C23 | 120.2° | 120.1° |
| C24 | C25 | C20 | 120.9° | 119.8° |
| C25 | C24 | H13 | 119.9° | 119.9° |
| C24 | C25 | H28 | 119.6° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.4° |
| C23 | C24 | H13 | 119.9° | 119.9° |
| C24 | C23 | H27 | 120.1° | 119.8° |
| C4 | C11 | C16 | 121.1° | 120.1° |
| C11 | C4 | C5 | 115.7° | 120.0° |
| C11 | C4 | C3 | 122.2° | 120.0° |
| C11 | C16 | C15 | 121.3° | 119.9° |
| C11 | C16 | H21 | 119.3° | 120.1° |
| C9 | C8 | C7 | 120.0° | 120.3° |
| C9 | C8 | H5 | 120.0° | 119.9° |
| C8 | C9 | H19 | 119.9° | 119.9° |
| C25 | C20 | C3 | 121.0° | 120.2° |
| C25 | C20 | C21 | 118.0° | 119.7° |
| C20 | C25 | H28 | 119.5° | 120.1° |
| C16 | C15 | H8 | 120.1° | 119.9° |
| C15 | C16 | H21 | 119.3° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.2° |
| C23 | C22 | H12 | 119.9° | 119.9° |
| C22 | C23 | H27 | 120.1° | 119.8° |
| C5 | C4 | C3 | 122.1° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C3 | C20 | 123.2° | 120.0° |
| C4 | C3 | C2 | 122.0° | 120.0° |
| C5 | C6 | C7 | 120.8° | 119.8° |
| C5 | C6 | H3 | 119.6° | 120.1° |
| C3 | C20 | C21 | 121.0° | 120.1° |
| C20 | C3 | C2 | 114.8° | 120.0° |
| C20 | C21 | C22 | 121.0° | 119.8° |
| C20 | C21 | H11 | 119.5° | 120.1° |
| C3 | C2 | C1 | 113.3° | 109.4° |
| C3 | C2 | H17 | 108.5° | 109.5° |
| C3 | C2 | H18 | 108.5° | 109.4° |
| C8 | C7 | C6 | 120.2° | 120.2° |
| C8 | C7 | H4 | 119.9° | 119.9° |
| C7 | C8 | H5 | 120.0° | 119.8° |
| C22 | C21 | H11 | 119.5° | 120.1° |
| C21 | C22 | H12 | 119.9° | 119.9° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C1 | C2 | H17 | 108.5° | 109.5° |
| C1 | C2 | H18 | 108.5° | 109.5° |
| C7 | C6 | H3 | 119.6° | 120.1° |
| C6 | C7 | H4 | 119.9° | 119.9° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H24 | C19 | H26 | 109.5° | 109.4° |
| H25 | C19 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | O1 | H9 | 119.8° | 120.0° |
| C18 | C17 | O1 | H10 | 119.8° | 120.1° |
| C17 | C18 | N1 | H22 | 120.4° | 120.0° |
| C17 | C18 | N1 | H23 | 120.4° | 120.1° |
| C18 | C17 | O1 | C14 | 72.6° | 180.0° |
| C17 | C18 | N1 | C19 | 152.1° | 180.0° |
| C17 | C18 | N1 | H1 | 31.6° | 56.0° |
| C18 | C17 | H9 | H10 | 120.6° | 120.0° |
| C17 | C18 | H22 | H23 | 118.8° | 120.1° |
| O1 | C17 | C18 | N1 | 40.1° | 65.0° |
| C17 | O1 | C14 | C13 | 42.9° | 180.0° |
| C17 | O1 | C14 | C15 | 137.2° | 0.0° |
| O1 | C17 | H9 | H10 | 120.5° | 120.0° |
| O1 | C17 | C18 | H22 | 160.5° | 55.0° |
| O1 | C17 | C18 | H23 | 80.3° | 175.0° |
| C18 | N1 | C19 | H1 | 120.5° | 124.0° |
| N1 | C18 | C17 | H9 | 159.9° | 55.0° |
| N1 | C18 | C17 | H10 | 79.7° | 175.0° |
| N1 | C18 | H22 | H23 | 118.8° | 119.9° |
| C18 | N1 | C19 | H24 | 180.0° | 60.0° |
| C18 | N1 | C19 | H25 | 60.0° | 60.0° |
| C18 | N1 | C19 | H26 | 60.0° | 179.9° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | O1 | 180.0° | 180.0° |
| C13 | C12 | C11 | H20 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | C4 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.0° |
| C13 | C14 | O1 | C15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | H20 | 180.0° | 180.0° |
| O1 | C14 | C15 | C16 | 180.0° | 180.0° |
| O1 | C14 | C13 | H7 | 0.0° | 0.3° |
| O1 | C14 | C15 | H8 | 0.0° | 0.1° |
| C14 | O1 | C17 | H9 | 47.2° | 60.0° |
| C14 | O1 | C17 | H10 | 167.6° | 59.9° |
| C12 | C11 | C4 | C16 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C12 | C11 | C4 | C5 | 92.9° | 115.0° |
| C12 | C11 | C4 | C3 | 86.9° | 65.0° |
| C11 | C12 | C13 | H7 | 179.9° | 179.7° |
| C12 | C11 | C16 | H21 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | H7 | 180.0° | 179.7° |
| C14 | C15 | C16 | H21 | 179.9° | 180.0° |
| C19 | N1 | C18 | H22 | 87.5° | 60.0° |
| C19 | N1 | C18 | H23 | 31.7° | 60.0° |
| N1 | C19 | H24 | H25 | 120.0° | 120.0° |
| N1 | C19 | H24 | H26 | 120.0° | 120.0° |
| N1 | C19 | H25 | H26 | 120.0° | 120.0° |
| C9 | C10 | C5 | H6 | 180.0° | 179.4° |
| C10 | C9 | C8 | H19 | 180.0° | 179.4° |
| C9 | C10 | C5 | C4 | 180.0° | 179.7° |
| C9 | C10 | C5 | C6 | 0.0° | 0.6° |
| C10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C10 | C9 | C8 | H5 | 179.9° | 179.8° |
| C10 | C5 | C4 | C11 | 107.1° | 67.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.6° |
| C10 | C5 | C4 | C6 | 180.0° | 179.7° |
| C10 | C5 | C4 | C3 | 72.7° | 112.2° |
| C10 | C5 | C6 | C7 | 0.0° | 0.3° |
| C10 | C5 | C6 | H3 | 180.0° | 179.7° |
| C5 | C10 | C9 | H19 | 180.0° | 179.9° |
| C25 | C24 | C23 | H13 | 180.0° | 179.4° |
| C24 | C25 | C20 | H28 | 180.0° | 179.4° |
| C25 | C24 | C23 | C22 | 0.1° | 0.4° |
| C24 | C25 | C20 | C3 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 0.0° | 0.5° |
| C25 | C24 | C23 | H27 | 179.9° | 180.0° |
| C23 | C24 | C25 | C20 | 0.0° | 0.6° |
| C24 | C23 | C22 | H27 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C24 | C23 | C22 | H12 | 179.9° | 180.0° |
| C23 | C24 | C25 | H28 | 180.0° | 180.0° |
| C4 | C11 | C16 | C15 | 180.0° | 180.0° |
| C11 | C4 | C5 | C3 | 179.8° | 180.0° |
| C11 | C4 | C5 | C6 | 72.9° | 111.9° |
| C11 | C4 | C3 | C20 | 0.5° | 5.3° |
| C11 | C4 | C3 | C2 | 179.6° | 174.7° |
| C4 | C11 | C12 | H20 | 0.0° | 0.0° |
| C4 | C11 | C16 | H21 | 0.1° | 0.0° |
| C11 | C16 | C15 | H21 | 180.0° | 180.0° |
| C16 | C11 | C4 | C5 | 87.0° | 65.0° |
| C16 | C11 | C4 | C3 | 93.2° | 115.0° |
| C11 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C11 | C12 | H20 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H4 | 179.9° | 179.9° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C25 | C20 | C3 | C4 | 120.1° | 64.7° |
| C25 | C20 | C3 | C21 | 180.0° | 179.8° |
| C25 | C20 | C3 | C2 | 59.8° | 115.3° |
| C25 | C20 | C21 | C22 | 0.0° | 0.3° |
| C25 | C20 | C21 | H11 | 180.0° | 179.8° |
| C20 | C25 | C24 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | H11 | 179.9° | 180.0° |
| C22 | C23 | C24 | H13 | 179.9° | 179.7° |
| C5 | C4 | C3 | C20 | 179.3° | 174.7° |
| C5 | C4 | C3 | C2 | 0.7° | 5.3° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 0.1° | 0.1° |
| C4 | C5 | C10 | H6 | 0.1° | 0.3° |
| C3 | C4 | C5 | C6 | 107.3° | 68.1° |
| C4 | C3 | C20 | C2 | 180.0° | 180.0° |
| C4 | C3 | C20 | C21 | 59.8° | 115.0° |
| C4 | C3 | C2 | C1 | 137.6° | 94.8° |
| C4 | C3 | C2 | H17 | 101.8° | 25.3° |
| C4 | C3 | C2 | H18 | 17.1° | 145.3° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | C10 | H6 | 180.0° | 180.0° |
| C3 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C3 | C2 | C1 | 42.4° | 85.3° |
| C3 | C20 | C21 | H11 | 0.1° | 0.0° |
| C20 | C3 | C2 | H17 | 78.1° | 154.7° |
| C20 | C3 | C2 | H18 | 163.0° | 34.7° |
| C3 | C20 | C25 | H28 | 0.0° | 0.3° |
| C21 | C20 | C3 | C2 | 120.2° | 64.9° |
| C20 | C21 | C22 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | H12 | 180.0° | 179.9° |
| C21 | C20 | C25 | H28 | 180.0° | 179.9° |
| C3 | C2 | C1 | H17 | 120.6° | 120.0° |
| C3 | C2 | C1 | H18 | 120.5° | 119.9° |
| C3 | C2 | C1 | H14 | 180.0° | 64.9° |
| C3 | C2 | C1 | H15 | 60.0° | 175.0° |
| C3 | C2 | C1 | H16 | 60.0° | 55.1° |
| C3 | C2 | H17 | H18 | 118.2° | 120.0° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H19 | 180.0° | 179.7° |
| C21 | C22 | C23 | H27 | 179.9° | 179.8° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C1 | C2 | H17 | H18 | 118.2° | 120.0° |
| C6 | C7 | C8 | H5 | 179.9° | 179.9° |
| H1 | N1 | C18 | H22 | 152.0° | 64.0° |
| H1 | N1 | C18 | H23 | 88.8° | 176.0° |
| H1 | N1 | C19 | H24 | 59.5° | 176.1° |
| H1 | N1 | C19 | H25 | 179.5° | 63.9° |
| H1 | N1 | C19 | H26 | 60.5° | 56.1° |
| H3 | C6 | C7 | H4 | 0.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H5 | C8 | C9 | H19 | 0.1° | 0.3° |
| H6 | C10 | C9 | H19 | 0.0° | 0.6° |
| H7 | C13 | C12 | H20 | 0.0° | 0.3° |
| H8 | C15 | C16 | H21 | 0.0° | 0.0° |
| H9 | C17 | C18 | H22 | 79.7° | 175.0° |
| H9 | C17 | C18 | H23 | 39.5° | 65.0° |
| H10 | C17 | C18 | H22 | 40.7° | 65.0° |
| H10 | C17 | C18 | H23 | 159.9° | 55.0° |
| H11 | C21 | C22 | H12 | 0.1° | 0.1° |
| H12 | C22 | C23 | H27 | 0.1° | 0.3° |
| H13 | C24 | C23 | H27 | 0.1° | 0.6° |
| H13 | C24 | C25 | H28 | 0.0° | 0.7° |
| H14 | C1 | H15 | H16 | 120.0° | 119.9° |
| H14 | C1 | C2 | H17 | 59.5° | 175.0° |
| H14 | C1 | C2 | H18 | 59.4° | 55.0° |
| H15 | C1 | C2 | H17 | 179.4° | 55.0° |
| H15 | C1 | C2 | H18 | 60.5° | 65.1° |
| H16 | C1 | C2 | H17 | 60.6° | 65.0° |
| H16 | C1 | C2 | H18 | 179.5° | 175.0° |
| H24 | C19 | H25 | H26 | 120.0° | 120.0° |
