QB8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.48Å | |
| C9 | C7 | sing | 1.53Å | 1.48Å | |
| C7 | N4 | sing | 1.46Å | 1.46Å | |
| C11 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C5 | sing | 1.38Å | 1.36Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C3 | sing | 1.39Å | 1.42Å | |
| N5 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | N6 | sing | 1.40Å | 1.42Å | |
| C6 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.43Å | |
| N6 | C16 | sing | 1.35Å | 1.35Å | |
| C | N | trip | 1.14Å | 1.15Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | O | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 59.9° | 60.0° |
| C8 | C9 | C7 | 59.8° | 60.0° |
| C8 | C9 | H14 | 120.0° | 117.5° |
| C8 | C9 | H15 | 120.0° | 117.5° |
| C9 | C8 | H16 | 120.0° | 117.5° |
| C9 | C8 | H17 | 120.0° | 117.5° |
| C8 | C7 | C9 | 60.2° | 60.0° |
| C8 | C7 | N4 | 119.3° | 117.5° |
| C8 | C7 | H13 | 115.6° | 117.5° |
| C7 | C8 | H16 | 120.0° | 117.6° |
| C7 | C8 | H17 | 120.0° | 117.6° |
| C9 | C7 | N4 | 119.0° | 117.5° |
| C9 | C7 | H13 | 115.5° | 117.5° |
| C7 | C9 | H14 | 120.0° | 117.5° |
| C7 | C9 | H15 | 120.0° | 117.5° |
| C7 | N4 | C5 | 125.3° | 120.0° |
| C7 | N4 | H12 | 105.4° | 120.0° |
| N4 | C7 | H13 | 115.8° | 115.5° |
| C10 | C11 | C12 | 107.6° | 107.1° |
| C11 | C10 | N5 | 110.1° | 109.9° |
| C10 | C11 | H9 | 126.2° | 126.4° |
| C11 | C10 | H10 | 124.9° | 125.1° |
| C11 | C12 | C19 | 134.3° | 133.9° |
| C11 | C12 | C13 | 107.2° | 106.1° |
| C12 | C11 | H9 | 126.2° | 126.5° |
| C10 | N5 | C3 | 125.6° | 125.1° |
| C10 | N5 | C13 | 107.8° | 109.7° |
| N5 | C10 | H10 | 124.9° | 125.0° |
| N4 | C5 | C4 | 128.2° | 120.5° |
| N4 | C5 | N2 | 116.7° | 120.5° |
| C5 | N4 | H12 | 105.4° | 120.0° |
| C5 | C4 | C3 | 120.9° | 119.2° |
| C4 | C5 | N2 | 114.2° | 119.1° |
| C5 | C4 | H1 | 119.6° | 120.4° |
| C4 | C3 | N5 | 119.6° | 120.0° |
| C4 | C3 | N1 | 122.7° | 120.1° |
| C3 | C4 | H1 | 119.6° | 120.3° |
| C19 | C12 | C13 | 118.4° | 120.0° |
| C12 | C19 | C18 | 120.6° | 119.9° |
| C12 | C19 | H8 | 119.7° | 120.0° |
| C12 | C13 | N5 | 107.2° | 107.1° |
| C12 | C13 | C14 | 121.6° | 119.4° |
| C3 | N5 | C13 | 126.6° | 125.1° |
| N5 | C3 | N1 | 117.6° | 120.0° |
| N5 | C13 | C14 | 131.1° | 133.4° |
| C5 | N2 | N3 | 124.3° | 132.1° |
| C5 | N2 | C2 | 123.1° | 119.7° |
| C19 | C18 | C15 | 120.4° | 120.5° |
| C19 | C18 | H7 | 119.8° | 119.8° |
| C18 | C19 | H8 | 119.7° | 120.1° |
| C3 | N1 | C2 | 116.6° | 121.0° |
| C13 | C14 | C15 | 118.5° | 119.7° |
| C13 | C14 | H11 | 120.8° | 120.1° |
| N3 | N2 | C2 | 112.6° | 108.1° |
| N2 | N3 | C6 | 103.9° | 109.6° |
| N2 | C2 | N1 | 122.5° | 120.9° |
| N2 | C2 | C1 | 105.2° | 106.7° |
| C18 | C15 | C14 | 120.4° | 120.5° |
| C18 | C15 | N6 | 114.3° | 119.8° |
| C15 | C18 | H7 | 119.8° | 119.7° |
| N1 | C2 | C1 | 132.3° | 132.4° |
| C14 | C15 | N6 | 124.9° | 119.7° |
| C15 | C14 | H11 | 120.8° | 120.2° |
| N3 | C6 | C1 | 113.0° | 108.7° |
| N3 | C6 | H2 | 123.5° | 125.6° |
| C2 | C1 | C6 | 105.3° | 106.9° |
| C2 | C1 | C | 126.2° | 126.5° |
| C15 | N6 | C16 | 129.7° | 120.0° |
| C15 | N6 | H6 | 115.2° | 120.0° |
| C6 | C1 | C | 128.4° | 126.6° |
| C1 | C6 | H2 | 123.5° | 125.6° |
| C1 | C | N | 177.9° | 179.9° |
| N6 | C16 | C17 | 115.0° | 120.0° |
| N6 | C16 | O | 122.8° | 120.0° |
| C16 | N6 | H6 | 115.1° | 120.0° |
| C17 | C16 | O | 121.9° | 120.0° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.4° | 109.5° |
| C16 | C17 | H5 | 109.4° | 109.5° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 115.6° |
| H16 | C8 | H17 | 109.5° | 115.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H16 | 109.4° | 107.5° |
| C9 | C8 | C7 | H17 | 109.4° | 107.5° |
| C8 | C9 | C7 | H14 | 109.4° | 107.5° |
| C8 | C9 | C7 | H15 | 109.4° | 107.5° |
| C9 | C8 | C7 | N4 | 108.6° | 107.5° |
| C9 | C8 | C7 | H13 | 106.1° | 107.5° |
| C8 | C9 | H14 | H15 | 144.8° | 145.8° |
| C9 | C8 | H16 | H17 | 144.8° | 145.6° |
| C8 | C7 | N4 | H13 | 145.2° | 145.7° |
| C8 | C7 | N4 | C5 | 63.5° | 136.3° |
| C8 | C7 | N4 | H12 | 58.7° | 43.7° |
| C7 | C8 | H16 | H17 | 144.8° | 145.7° |
| C9 | C7 | N4 | H13 | 144.7° | 145.7° |
| C9 | C7 | N4 | C5 | 133.6° | 155.1° |
| C9 | C7 | N4 | H12 | 11.5° | 24.9° |
| C7 | C9 | H14 | H15 | 144.8° | 145.6° |
| C7 | N4 | C5 | H12 | 122.2° | 180.0° |
| C7 | N4 | C5 | C4 | 13.6° | 0.0° |
| C7 | N4 | C5 | N2 | 154.3° | 179.9° |
| N4 | C7 | C9 | H14 | 0.3° | 145.0° |
| N4 | C7 | C9 | H15 | 141.5° | 0.0° |
| N4 | C7 | C8 | H16 | 141.9° | 0.0° |
| N4 | C7 | C8 | H17 | 0.8° | 145.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | N5 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C19 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | N5 | C3 | 176.6° | 180.0° |
| C11 | C10 | N5 | C13 | 1.0° | 0.0° |
| C12 | C11 | C10 | N5 | 0.4° | 0.0° |
| C11 | C12 | C19 | C13 | 179.6° | 180.0° |
| C11 | C12 | C13 | N5 | 1.0° | 0.1° |
| C11 | C12 | C19 | C18 | 177.5° | 180.0° |
| C11 | C12 | C13 | C14 | 177.2° | 179.7° |
| C11 | C12 | C19 | H8 | 2.5° | 0.0° |
| C12 | C11 | C10 | H10 | 179.7° | 179.9° |
| C10 | N5 | C3 | C4 | 8.2° | 0.0° |
| C10 | N5 | C13 | C12 | 1.3° | 0.0° |
| C10 | N5 | C3 | C13 | 177.1° | 180.0° |
| C10 | N5 | C3 | N1 | 173.0° | 180.0° |
| C10 | N5 | C13 | C14 | 176.8° | 179.6° |
| N5 | C10 | C11 | H9 | 179.7° | 180.0° |
| N4 | C5 | C4 | N2 | 168.1° | 179.9° |
| N4 | C5 | C4 | C3 | 167.3° | 180.0° |
| N4 | C5 | N2 | N3 | 10.2° | 0.1° |
| N4 | C5 | N2 | C2 | 168.3° | 180.0° |
| N4 | C5 | C4 | H1 | 12.7° | 0.1° |
| C5 | N4 | C7 | H13 | 81.7° | 9.4° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | N5 | 178.5° | 180.0° |
| C5 | C4 | C3 | N1 | 0.3° | 0.1° |
| C4 | C5 | N2 | N3 | 179.8° | 180.0° |
| C4 | C5 | N2 | C2 | 1.3° | 0.1° |
| C4 | C5 | N4 | H12 | 108.6° | 180.0° |
| C4 | C3 | N5 | N1 | 178.8° | 180.0° |
| C4 | C3 | N5 | C13 | 169.0° | 180.0° |
| C3 | C4 | C5 | N2 | 0.8° | 0.1° |
| C4 | C3 | N1 | C2 | 0.9° | 0.0° |
| C19 | C12 | C13 | N5 | 179.3° | 180.0° |
| C12 | C19 | C18 | H8 | 180.0° | 179.9° |
| C19 | C12 | C13 | C14 | 2.5° | 0.3° |
| C12 | C19 | C18 | C15 | 1.7° | 0.0° |
| C12 | C19 | C18 | H7 | 178.3° | 180.0° |
| C19 | C12 | C11 | H9 | 0.1° | 0.0° |
| C12 | C13 | N5 | C3 | 176.3° | 180.0° |
| C12 | C13 | N5 | C14 | 178.0° | 179.6° |
| C13 | C12 | C19 | C18 | 2.0° | 0.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.6° |
| C13 | C12 | C19 | H8 | 178.0° | 179.9° |
| C13 | C12 | C11 | H9 | 179.5° | 180.0° |
| C12 | C13 | C14 | H11 | 179.1° | 179.7° |
| C3 | N5 | C13 | C14 | 5.7° | 0.4° |
| N5 | C3 | N1 | C2 | 177.9° | 180.0° |
| N5 | C3 | C4 | H1 | 1.4° | 0.1° |
| C3 | N5 | C10 | H10 | 3.4° | 0.1° |
| C13 | N5 | C3 | N1 | 9.9° | 0.0° |
| N5 | C13 | C14 | C15 | 176.9° | 179.9° |
| C13 | N5 | C10 | H10 | 179.0° | 179.9° |
| N5 | C13 | C14 | H11 | 3.1° | 0.2° |
| C5 | N2 | N3 | C2 | 178.6° | 179.8° |
| C5 | N2 | C2 | N1 | 0.8° | 0.1° |
| C5 | N2 | N3 | C6 | 178.6° | 180.0° |
| C5 | N2 | C2 | C1 | 178.6° | 180.0° |
| N2 | C5 | C4 | H1 | 179.2° | 180.0° |
| N2 | C5 | N4 | H12 | 83.6° | 0.1° |
| C19 | C18 | C15 | H7 | 180.0° | 180.0° |
| C19 | C18 | C15 | C14 | 5.1° | 0.3° |
| C19 | C18 | C15 | N6 | 167.6° | 180.0° |
| C3 | N1 | C2 | N2 | 0.4° | 0.0° |
| C3 | N1 | C2 | C1 | 179.5° | 180.0° |
| N1 | C3 | C4 | H1 | 179.8° | 179.9° |
| C13 | C14 | C15 | C18 | 4.6° | 0.6° |
| C13 | C14 | C15 | H11 | 180.0° | 179.7° |
| C13 | C14 | C15 | N6 | 167.2° | 179.7° |
| N3 | N2 | C2 | N1 | 179.4° | 180.0° |
| N3 | N2 | C2 | C1 | 0.1° | 0.1° |
| N2 | N3 | C6 | C1 | 0.1° | 0.1° |
| N2 | N3 | C6 | H2 | 179.9° | 179.9° |
| N2 | C2 | N1 | C1 | 179.1° | 179.9° |
| C2 | N2 | N3 | C6 | 0.0° | 0.1° |
| N2 | C2 | C1 | C6 | 0.1° | 0.0° |
| N2 | C2 | C1 | C | 179.9° | 180.0° |
| C18 | C15 | C14 | N6 | 171.8° | 179.7° |
| C18 | C15 | N6 | C16 | 176.0° | 35.2° |
| C18 | C15 | N6 | H6 | 4.0° | 144.9° |
| C15 | C18 | C19 | H8 | 178.3° | 180.0° |
| C18 | C15 | C14 | H11 | 175.4° | 179.7° |
| N1 | C2 | C1 | C6 | 179.3° | 180.0° |
| N1 | C2 | C1 | C | 0.9° | 0.0° |
| C14 | C15 | N6 | C16 | 3.7° | 145.1° |
| C14 | C15 | N6 | H6 | 176.3° | 34.8° |
| C14 | C15 | C18 | H7 | 174.9° | 179.7° |
| N3 | C6 | C1 | C2 | 0.1° | 0.1° |
| N3 | C6 | C1 | H2 | 180.0° | 179.9° |
| N3 | C6 | C1 | C | 179.9° | 180.0° |
| C2 | C1 | C6 | C | 179.8° | 180.0° |
| C2 | C1 | C | N | 175.0° | 169.4° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C15 | N6 | C16 | H6 | 180.0° | 179.9° |
| C15 | N6 | C16 | C17 | 50.2° | 175.4° |
| C15 | N6 | C16 | O | 135.1° | 4.7° |
| N6 | C15 | C18 | H7 | 12.4° | 0.0° |
| N6 | C15 | C14 | H11 | 12.8° | 0.0° |
| C6 | C1 | C | N | 4.7° | 10.7° |
| C | C1 | C6 | H2 | 0.1° | 0.0° |
| N6 | C16 | C17 | O | 174.8° | 179.9° |
| N6 | C16 | C17 | H3 | 174.8° | 179.9° |
| N6 | C16 | C17 | H4 | 65.2° | 60.1° |
| N6 | C16 | C17 | H5 | 54.8° | 60.0° |
| C16 | C17 | H3 | H4 | 120.0° | 120.0° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | N6 | H6 | 129.8° | 4.5° |
| O | C16 | C17 | H3 | 0.0° | 0.0° |
| O | C16 | C17 | H4 | 120.0° | 120.0° |
| O | C16 | C17 | H5 | 120.0° | 119.9° |
| O | C16 | N6 | H6 | 44.9° | 175.5° |
| H3 | C17 | H4 | H5 | 120.0° | 120.0° |
| H7 | C18 | C19 | H8 | 1.7° | 0.1° |
| H9 | C11 | C10 | H10 | 0.3° | 0.1° |
| H12 | N4 | C7 | H13 | 156.1° | 170.6° |
| H13 | C7 | C9 | H14 | 144.5° | 0.0° |
| H13 | C7 | C9 | H15 | 3.3° | 145.0° |
| H13 | C7 | C8 | H16 | 3.3° | 145.0° |
| H13 | C7 | C8 | H17 | 144.5° | 0.0° |
| H14 | C9 | C8 | H16 | 141.1° | 145.0° |
| H14 | C9 | C8 | H17 | 0.0° | 0.1° |
| H15 | C9 | C8 | H16 | 0.0° | 0.1° |
| H15 | C9 | C8 | H17 | 141.1° | 145.0° |
