B04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | N6 | sing | 1.35Å | 1.33Å | |
| C5 | O7 | doub | 1.21Å | 1.22Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| N6 | C21 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C19 | sing | 1.54Å | 1.52Å | |
| C14 | O15 | doub | 1.21Å | 1.22Å | |
| C14 | N16 | sing | 1.35Å | 1.33Å | |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.55Å | 1.51Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | N26 | doub | 1.32Å | 1.34Å | Aromatic |
| N26 | C27 | sing | 1.46Å | 1.47Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N4 | HN4A | sing | 1.01Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 121.2° | 120.0° |
| C2 | C1 | C12 | 118.5° | 120.0° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| C1 | C2 | H2A | 109.1° | 109.5° |
| C8 | C1 | C12 | 120.3° | 120.0° |
| C1 | C8 | C9 | 119.8° | 120.0° |
| C1 | C8 | H8 | 120.1° | 120.0° |
| C1 | C12 | C11 | 119.8° | 120.1° |
| C1 | C12 | H12 | 120.1° | 120.0° |
| C2 | C3 | N4 | 107.9° | 109.4° |
| C2 | C3 | C5 | 112.7° | 109.5° |
| C3 | C2 | H2 | 109.1° | 109.5° |
| C3 | C2 | H2A | 109.1° | 109.4° |
| C2 | C3 | H3 | 107.8° | 109.5° |
| N4 | C3 | C5 | 107.6° | 109.5° |
| N4 | C3 | H3 | 112.8° | 109.4° |
| C3 | N4 | HN4 | 109.5° | 111.0° |
| C3 | N4 | HN4A | 109.5° | 111.0° |
| C3 | C5 | N6 | 118.6° | 120.0° |
| C3 | C5 | O7 | 120.3° | 120.0° |
| C5 | C3 | H3 | 108.1° | 109.5° |
| N6 | C5 | O7 | 121.1° | 120.0° |
| C5 | N6 | C13 | 118.8° | 125.6° |
| C5 | N6 | C21 | 127.9° | 125.7° |
| C13 | N6 | C21 | 113.3° | 108.7° |
| N6 | C13 | C14 | 108.9° | 109.9° |
| N6 | C13 | C19 | 104.5° | 107.2° |
| N6 | C13 | H13 | 113.4° | 109.8° |
| N6 | C21 | C20 | 103.1° | 104.7° |
| N6 | C21 | H21 | 111.7° | 110.3° |
| N6 | C21 | H21A | 111.7° | 110.4° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.8° | 120.0° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C14 | C13 | C19 | 110.5° | 109.9° |
| C13 | C14 | O15 | 119.9° | 120.0° |
| C13 | C14 | N16 | 118.6° | 119.9° |
| C14 | C13 | H13 | 107.7° | 109.9° |
| C13 | C19 | C20 | 105.5° | 103.0° |
| C19 | C13 | H13 | 111.8° | 110.1° |
| C13 | C19 | H19 | 110.8° | 110.7° |
| C13 | C19 | H19A | 110.8° | 110.7° |
| O15 | C14 | N16 | 121.5° | 120.0° |
| C14 | N16 | C17 | 124.9° | 120.0° |
| C14 | N16 | HN16 | 117.6° | 120.0° |
| N16 | C17 | C18 | 112.0° | 109.5° |
| C17 | N16 | HN16 | 117.5° | 120.0° |
| N16 | C17 | H17 | 108.6° | 109.5° |
| N16 | C17 | H17A | 108.7° | 109.5° |
| C17 | C18 | C22 | 120.2° | 119.6° |
| C17 | C18 | N26 | 119.3° | 119.7° |
| C18 | C17 | H17 | 108.6° | 109.4° |
| C18 | C17 | H17A | 108.6° | 109.5° |
| C22 | C18 | N26 | 120.6° | 120.8° |
| C18 | C22 | C23 | 119.4° | 119.1° |
| C18 | C22 | H22 | 120.3° | 120.5° |
| C18 | N26 | C25 | 120.9° | 121.8° |
| C18 | N26 | C27 | 119.7° | 119.1° |
| C19 | C20 | C21 | 106.3° | 101.4° |
| C20 | C19 | H19 | 110.8° | 110.7° |
| C20 | C19 | H19A | 110.8° | 110.8° |
| C19 | C20 | H20 | 110.6° | 111.0° |
| C19 | C20 | H20A | 110.5° | 111.0° |
| C21 | C20 | H20 | 110.5° | 111.2° |
| C21 | C20 | H20A | 110.6° | 110.9° |
| C20 | C21 | H21 | 111.6° | 110.5° |
| C20 | C21 | H21A | 111.6° | 110.3° |
| C22 | C23 | C24 | 119.0° | 118.5° |
| C23 | C22 | H22 | 120.3° | 120.4° |
| C22 | C23 | H23 | 120.5° | 120.8° |
| C23 | C24 | C25 | 119.1° | 119.2° |
| C24 | C23 | H23 | 120.5° | 120.8° |
| C23 | C24 | H24 | 120.4° | 120.4° |
| C24 | C25 | N26 | 121.1° | 120.7° |
| C25 | C24 | H24 | 120.5° | 120.4° |
| C24 | C25 | H25 | 119.5° | 119.7° |
| C25 | N26 | C27 | 119.4° | 119.1° |
| N26 | C25 | H25 | 119.5° | 119.6° |
| N26 | C27 | H27 | 109.5° | 109.5° |
| N26 | C27 | H27A | 109.5° | 109.5° |
| N26 | C27 | H27B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.9° | 109.5° |
| HN4 | N4 | HN4A | 109.5° | 111.0° |
| H17 | C17 | H17A | 110.3° | 109.4° |
| H19 | C19 | H19A | 108.1° | 110.8° |
| H20 | C20 | H20A | 108.4° | 111.0° |
| H21 | C21 | H21A | 107.2° | 110.4° |
| H27 | C27 | H27A | 109.5° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C12 | 179.1° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | N4 | 171.7° | 65.0° |
| C1 | C2 | C3 | C5 | 69.6° | 175.0° |
| C2 | C1 | C8 | C9 | 179.5° | 180.0° |
| C2 | C1 | C12 | C11 | 179.8° | 179.8° |
| C1 | C2 | H2 | H2A | 119.5° | 120.0° |
| C1 | C2 | C3 | H3 | 49.6° | 54.9° |
| C2 | C1 | C8 | H8 | 0.5° | 0.1° |
| C2 | C1 | C12 | H12 | 0.2° | 0.0° |
| C8 | C1 | C2 | C3 | 63.9° | 89.9° |
| C1 | C8 | C9 | H8 | 180.0° | 179.9° |
| C1 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C1 | C12 | C11 | 0.7° | 0.5° |
| C8 | C1 | C2 | H2 | 56.1° | 150.0° |
| C8 | C1 | C2 | H2A | 176.1° | 30.0° |
| C1 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C1 | C12 | H12 | 179.2° | 179.8° |
| C12 | C1 | C2 | C3 | 117.0° | 90.3° |
| C12 | C1 | C8 | C9 | 0.5° | 0.2° |
| C1 | C12 | C11 | C10 | 0.4° | 0.5° |
| C1 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C1 | C2 | H2 | 123.0° | 29.7° |
| C12 | C1 | C2 | H2A | 3.0° | 149.8° |
| C12 | C1 | C8 | H8 | 179.5° | 179.7° |
| C1 | C12 | C11 | H11 | 179.6° | 179.8° |
| C2 | C3 | N4 | C5 | 121.8° | 120.0° |
| C2 | C3 | N4 | H3 | 119.0° | 120.0° |
| C2 | C3 | C5 | H3 | 119.0° | 120.1° |
| C2 | C3 | C5 | N6 | 111.7° | 80.0° |
| C2 | C3 | C5 | O7 | 68.4° | 99.9° |
| C3 | C2 | H2 | H2A | 119.5° | 120.0° |
| C2 | C3 | N4 | HN4 | 180.0° | 60.0° |
| C2 | C3 | N4 | HN4A | 60.0° | 176.1° |
| N4 | C3 | C5 | H3 | 122.2° | 120.0° |
| N4 | C3 | C5 | N6 | 129.5° | 160.1° |
| N4 | C3 | C5 | O7 | 50.4° | 20.0° |
| N4 | C3 | C2 | H2 | 51.7° | 55.0° |
| N4 | C3 | C2 | H2A | 68.3° | 175.0° |
| C3 | N4 | HN4 | HN4A | 120.0° | 123.9° |
| C3 | C5 | N6 | O7 | 179.9° | 179.9° |
| C3 | C5 | N6 | C13 | 178.9° | 180.0° |
| C3 | C5 | N6 | C21 | 0.2° | 0.3° |
| C5 | C3 | C2 | H2 | 170.4° | 65.0° |
| C5 | C3 | C2 | H2A | 50.4° | 55.1° |
| C5 | C3 | N4 | HN4 | 58.2° | 60.0° |
| C5 | C3 | N4 | HN4A | 178.2° | 63.9° |
| C5 | N6 | C13 | C21 | 178.8° | 179.8° |
| C5 | N6 | C13 | C14 | 58.0° | 59.5° |
| C5 | N6 | C13 | C19 | 176.2° | 178.9° |
| C5 | N6 | C21 | C20 | 167.5° | 155.8° |
| N6 | C5 | C3 | H3 | 7.4° | 40.1° |
| C5 | N6 | C13 | H13 | 61.8° | 61.5° |
| C5 | N6 | C21 | H21 | 47.5° | 85.3° |
| C5 | N6 | C21 | H21A | 72.5° | 37.0° |
| O7 | C5 | N6 | C13 | 1.0° | 0.1° |
| O7 | C5 | N6 | C21 | 179.6° | 179.7° |
| O7 | C5 | C3 | H3 | 172.5° | 140.0° |
| N6 | C13 | C14 | C19 | 114.3° | 117.8° |
| N6 | C13 | C14 | H13 | 123.3° | 120.9° |
| N6 | C13 | C19 | H13 | 123.0° | 119.4° |
| N6 | C13 | C14 | O15 | 44.6° | 0.0° |
| N6 | C13 | C14 | N16 | 134.1° | 180.0° |
| N6 | C13 | C19 | C20 | 18.3° | 22.3° |
| C13 | N6 | C21 | C20 | 13.8° | 24.4° |
| N6 | C13 | C19 | H19 | 101.7° | 140.6° |
| N6 | C13 | C19 | H19A | 138.3° | 96.2° |
| C13 | N6 | C21 | H21 | 133.8° | 94.5° |
| C13 | N6 | C21 | H21A | 106.2° | 143.2° |
| C21 | N6 | C13 | C14 | 120.8° | 120.7° |
| C21 | N6 | C13 | C19 | 2.7° | 1.2° |
| N6 | C21 | C20 | C19 | 24.8° | 37.3° |
| N6 | C21 | C20 | H21 | 120.0° | 118.8° |
| N6 | C21 | C20 | H21A | 120.0° | 118.8° |
| C21 | N6 | C13 | H13 | 119.3° | 118.3° |
| N6 | C21 | C20 | H20 | 144.8° | 80.7° |
| N6 | C21 | C20 | H20A | 95.1° | 155.2° |
| N6 | C21 | H21 | H21A | 122.6° | 122.3° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 179.7° | 179.9° |
| C10 | C11 | C12 | H12 | 179.5° | 179.8° |
| C12 | C11 | C10 | H10 | 179.9° | 179.8° |
| C14 | C13 | C19 | H13 | 120.0° | 121.2° |
| C13 | C14 | O15 | N16 | 178.7° | 179.9° |
| C13 | C14 | N16 | C17 | 179.7° | 180.0° |
| C14 | C13 | C19 | C20 | 135.3° | 97.2° |
| C13 | C14 | N16 | HN16 | 0.3° | 0.0° |
| C14 | C13 | C19 | H19 | 15.3° | 21.2° |
| C14 | C13 | C19 | H19A | 104.7° | 144.4° |
| C19 | C13 | C14 | O15 | 69.7° | 117.7° |
| C19 | C13 | C14 | N16 | 111.6° | 62.2° |
| C13 | C19 | C20 | H19 | 120.0° | 118.3° |
| C13 | C19 | C20 | H19A | 120.0° | 118.4° |
| C13 | C19 | C20 | C21 | 27.1° | 35.7° |
| C13 | C19 | H19 | H19A | 121.6° | 123.2° |
| C13 | C19 | C20 | H20 | 147.1° | 82.5° |
| C13 | C19 | C20 | H20A | 92.9° | 153.5° |
| O15 | C14 | N16 | C17 | 1.6° | 0.1° |
| O15 | C14 | C13 | H13 | 167.9° | 121.0° |
| O15 | C14 | N16 | HN16 | 178.3° | 180.0° |
| C14 | N16 | C17 | HN16 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 118.9° | 180.0° |
| N16 | C14 | C13 | H13 | 10.8° | 59.1° |
| C14 | N16 | C17 | H17 | 121.1° | 60.0° |
| C14 | N16 | C17 | H17A | 1.1° | 59.9° |
| N16 | C17 | C18 | H17 | 120.0° | 120.0° |
| N16 | C17 | C18 | H17A | 120.0° | 120.1° |
| N16 | C17 | C18 | C22 | 83.3° | 95.2° |
| N16 | C17 | C18 | N26 | 96.9° | 84.5° |
| N16 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C18 | C22 | N26 | 179.8° | 179.7° |
| C17 | C18 | C22 | C23 | 179.7° | 180.0° |
| C17 | C18 | N26 | C25 | 179.8° | 179.8° |
| C17 | C18 | N26 | C27 | 0.0° | 0.0° |
| C18 | C17 | N16 | HN16 | 61.1° | 0.1° |
| C18 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C18 | C22 | H22 | 0.4° | 0.0° |
| C18 | C22 | C23 | H22 | 180.0° | 180.0° |
| C18 | C22 | C23 | C24 | 0.8° | 0.0° |
| C22 | C18 | N26 | C25 | 0.0° | 0.6° |
| C22 | C18 | N26 | C27 | 179.8° | 179.7° |
| C22 | C18 | C17 | H17 | 36.7° | 144.9° |
| C22 | C18 | C17 | H17A | 156.7° | 24.9° |
| C18 | C22 | C23 | H23 | 179.2° | 180.0° |
| N26 | C18 | C22 | C23 | 0.5° | 0.3° |
| C18 | N26 | C25 | C24 | 0.2° | 0.6° |
| C18 | N26 | C25 | C27 | 179.8° | 179.8° |
| N26 | C18 | C17 | H17 | 143.1° | 35.4° |
| N26 | C18 | C17 | H17A | 23.1° | 155.4° |
| N26 | C18 | C22 | H22 | 179.5° | 179.7° |
| C18 | N26 | C25 | H25 | 179.8° | 179.7° |
| C18 | N26 | C27 | H27 | 180.0° | 84.5° |
| C18 | N26 | C27 | H27A | 60.0° | 155.6° |
| C18 | N26 | C27 | H27B | 60.0° | 35.6° |
| C19 | C20 | C21 | H20 | 120.0° | 118.1° |
| C19 | C20 | C21 | H20A | 120.0° | 117.9° |
| C20 | C19 | C13 | H13 | 104.7° | 141.7° |
| C20 | C19 | H19 | H19A | 121.6° | 123.3° |
| C19 | C20 | H20 | H20A | 121.3° | 123.9° |
| C19 | C20 | C21 | H21 | 144.8° | 81.5° |
| C19 | C20 | C21 | H21A | 95.2° | 156.1° |
| C21 | C20 | C19 | H19 | 92.9° | 154.0° |
| C21 | C20 | C19 | H19A | 147.1° | 82.7° |
| C21 | C20 | H20 | H20A | 121.3° | 123.9° |
| C20 | C21 | H21 | H21A | 122.5° | 122.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.4° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | N26 | 0.0° | 0.3° |
| C24 | C23 | C22 | H22 | 179.2° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C25 | N26 | H25 | 180.0° | 179.7° |
| C24 | C25 | N26 | C27 | 180.0° | 179.7° |
| C25 | C24 | C23 | H23 | 179.5° | 180.0° |
| N26 | C25 | C24 | H24 | 179.9° | 179.8° |
| C25 | N26 | C27 | H27 | 0.2° | 95.3° |
| C25 | N26 | C27 | H27A | 119.8° | 24.7° |
| C25 | N26 | C27 | H27B | 120.2° | 144.7° |
| C27 | N26 | C25 | H25 | 0.0° | 0.1° |
| N26 | C27 | H27 | H27A | 120.0° | 120.0° |
| N26 | C27 | H27 | H27B | 120.0° | 120.1° |
| N26 | C27 | H27A | H27B | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 70.4° | 175.0° |
| H2A | C2 | C3 | H3 | 169.5° | 65.0° |
| H3 | C3 | N4 | HN4 | 61.0° | 180.0° |
| H3 | C3 | N4 | HN4A | 59.0° | 56.1° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 0.3° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| H13 | C13 | C19 | H19 | 135.3° | 100.0° |
| H13 | C13 | C19 | H19A | 15.3° | 23.2° |
| HN16 | N16 | C17 | H17 | 58.9° | 120.0° |
| HN16 | N16 | C17 | H17A | 178.9° | 120.0° |
| H19 | C19 | C20 | H20 | 27.1° | 35.8° |
| H19 | C19 | C20 | H20A | 147.1° | 88.2° |
| H19A | C19 | C20 | H20 | 92.9° | 159.1° |
| H19A | C19 | C20 | H20A | 27.1° | 35.2° |
| H20 | C20 | C21 | H21 | 95.2° | 160.4° |
| H20 | C20 | C21 | H21A | 24.8° | 38.0° |
| H20A | C20 | C21 | H21 | 24.9° | 36.4° |
| H20A | C20 | C21 | H21A | 144.8° | 86.0° |
| H22 | C22 | C23 | H23 | 0.8° | 0.0° |
| H23 | C23 | C24 | H24 | 0.5° | 0.1° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
