4C0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N9 | doub | 1.30Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| N12 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C23 | sing | 1.51Å | 1.50Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | N12 | sing | 1.35Å | 1.33Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O24 | C23 | doub | 1.21Å | 1.25Å | |
| C23 | O25 | sing | 1.34Å | 1.25Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.0° | 120.7° |
| C2 | C1 | H1 | 120.0° | 119.7° |
| C1 | C2 | C3 | 120.1° | 120.4° |
| C1 | C2 | H2 | 120.0° | 119.8° |
| C4 | C1 | H1 | 120.0° | 119.7° |
| C1 | C4 | C5 | 119.9° | 119.9° |
| C1 | C4 | H4 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.0° | 119.8° |
| C2 | C3 | C6 | 119.8° | 119.7° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C6 | C3 | H3 | 120.1° | 120.2° |
| C3 | C6 | C5 | 120.1° | 119.8° |
| C3 | C6 | N7 | 132.4° | 134.2° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.1° | 119.5° |
| C4 | C5 | N9 | 132.5° | 133.6° |
| C6 | C5 | N9 | 107.4° | 106.9° |
| C5 | C6 | N7 | 107.5° | 106.0° |
| C5 | N9 | C8 | 108.3° | 109.7° |
| C6 | N7 | C8 | 108.2° | 107.3° |
| C6 | N7 | HN7 | 125.9° | 126.3° |
| N7 | C8 | C10 | 125.7° | 124.9° |
| N7 | C8 | N9 | 108.6° | 110.1° |
| C8 | N7 | HN7 | 125.9° | 126.4° |
| C10 | C8 | N9 | 125.7° | 125.0° |
| C8 | C10 | C11 | 109.5° | 109.4° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C11 | C10 | H10 | 109.4° | 109.4° |
| C11 | C10 | H10A | 109.5° | 109.5° |
| C10 | C11 | N12 | 110.0° | 109.5° |
| C10 | C11 | C23 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.9° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| N12 | C11 | C23 | 111.6° | 109.5° |
| N12 | C11 | H11 | 107.6° | 109.5° |
| C11 | N12 | C13 | 121.5° | 120.0° |
| C11 | N12 | HN12 | 119.3° | 120.0° |
| C23 | C11 | H11 | 108.2° | 109.4° |
| C11 | C23 | O24 | 118.5° | 120.0° |
| C11 | C23 | O25 | 118.5° | 120.0° |
| C13 | N12 | HN12 | 119.2° | 120.0° |
| N12 | C13 | C15 | 116.5° | 120.0° |
| N12 | C13 | O14 | 123.0° | 120.0° |
| C15 | C13 | O14 | 120.5° | 120.0° |
| C13 | C15 | C16 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C16 | C15 | H15 | 109.5° | 109.5° |
| C16 | C15 | H15A | 109.4° | 109.5° |
| C15 | C16 | C17 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| C17 | C16 | H16 | 109.5° | 109.4° |
| C17 | C16 | H16A | 109.5° | 109.5° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | C22 | 120.0° | 120.0° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| C18 | C17 | C22 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C22 | C21 | 120.0° | 120.0° |
| C17 | C22 | H22 | 120.0° | 119.9° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.1° |
| O24 | C23 | O25 | 123.0° | 120.0° |
| C23 | O25 | HO25 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C4 | C5 | 0.0° | 0.3° |
| C2 | C1 | C4 | H4 | 180.0° | 179.7° |
| C4 | C1 | C2 | C3 | 0.0° | 0.0° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.0° | 0.5° |
| C1 | C4 | C5 | N9 | 180.0° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C4 | C5 | 179.9° | 180.0° |
| H1 | C1 | C4 | H4 | 0.1° | 0.0° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.0° | 0.2° |
| C2 | C3 | C6 | N7 | 180.0° | 180.0° |
| H2 | C2 | C3 | C6 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C6 | C5 | C4 | 0.0° | 0.5° |
| C3 | C6 | C5 | N7 | 180.0° | 179.8° |
| C3 | C6 | C5 | N9 | 180.0° | 179.9° |
| C3 | C6 | N7 | C8 | 180.0° | 180.0° |
| C3 | C6 | N7 | HN7 | 0.0° | 0.1° |
| H3 | C3 | C6 | C5 | 180.0° | 179.7° |
| H3 | C3 | C6 | N7 | 0.0° | 0.1° |
| C4 | C5 | C6 | N9 | 180.0° | 179.6° |
| C4 | C5 | C6 | N7 | 180.0° | 179.7° |
| C4 | C5 | N9 | C8 | 180.0° | 179.4° |
| H4 | C4 | C5 | C6 | 180.0° | 179.5° |
| H4 | C4 | C5 | N9 | 0.0° | 0.0° |
| C5 | C6 | N7 | C8 | 0.0° | 0.2° |
| C6 | C5 | N9 | C8 | 0.0° | 0.1° |
| C5 | C6 | N7 | HN7 | 180.0° | 179.7° |
| N9 | C5 | C6 | N7 | 0.0° | 0.1° |
| C5 | N9 | C8 | N7 | 0.1° | 0.3° |
| C5 | N9 | C8 | C10 | 180.0° | 179.9° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | C10 | 180.0° | 179.9° |
| C6 | N7 | C8 | N9 | 0.1° | 0.3° |
| N7 | C8 | C10 | N9 | 179.9° | 179.6° |
| N7 | C8 | C10 | C11 | 91.5° | 125.0° |
| N7 | C8 | C10 | H10 | 28.5° | 115.0° |
| N7 | C8 | C10 | H10A | 148.5° | 5.0° |
| C8 | C10 | C11 | H10 | 120.0° | 120.0° |
| C8 | C10 | C11 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10A | 120.0° | 120.1° |
| C8 | C10 | C11 | N12 | 72.3° | 65.0° |
| C8 | C10 | C11 | C23 | 164.7° | 175.0° |
| C8 | C10 | C11 | H11 | 46.0° | 55.0° |
| C10 | C8 | N7 | HN7 | 0.1° | 0.0° |
| N9 | C8 | C10 | C11 | 88.7° | 55.4° |
| N9 | C8 | C10 | H10 | 151.4° | 64.6° |
| N9 | C8 | C10 | H10A | 31.3° | 175.4° |
| N9 | C8 | N7 | HN7 | 180.0° | 179.6° |
| C11 | C10 | H10 | H10A | 120.0° | 120.0° |
| C10 | C11 | N12 | C23 | 121.7° | 120.0° |
| C10 | C11 | N12 | H11 | 119.7° | 120.0° |
| C10 | C11 | C23 | H11 | 119.7° | 120.0° |
| C10 | C11 | N12 | C13 | 107.9° | 155.0° |
| C10 | C11 | N12 | HN12 | 72.1° | 25.0° |
| C10 | C11 | C23 | O24 | 105.2° | 120.0° |
| C10 | C11 | C23 | O25 | 74.9° | 59.9° |
| H10 | C10 | C11 | N12 | 47.7° | 55.0° |
| H10 | C10 | C11 | C23 | 75.3° | 65.0° |
| H10 | C10 | C11 | H11 | 166.0° | 175.0° |
| H10A | C10 | C11 | N12 | 167.7° | 175.0° |
| H10A | C10 | C11 | C23 | 44.7° | 55.0° |
| H10A | C10 | C11 | H11 | 74.0° | 65.0° |
| N12 | C11 | C23 | H11 | 118.2° | 120.0° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C15 | 178.7° | 180.0° |
| C11 | N12 | C13 | O14 | 1.4° | 0.0° |
| N12 | C11 | C23 | O24 | 16.8° | 0.1° |
| N12 | C11 | C23 | O25 | 163.1° | 180.0° |
| C23 | C11 | N12 | C13 | 130.3° | 85.0° |
| C23 | C11 | N12 | HN12 | 49.6° | 95.0° |
| C11 | C23 | O24 | O25 | 179.9° | 179.9° |
| C11 | C23 | O25 | HO25 | 180.0° | 180.0° |
| H11 | C11 | N12 | C13 | 11.8° | 35.0° |
| H11 | C11 | N12 | HN12 | 168.2° | 145.0° |
| H11 | C11 | C23 | O24 | 135.1° | 120.0° |
| H11 | C11 | C23 | O25 | 44.9° | 60.0° |
| N12 | C13 | C15 | O14 | 179.9° | 179.9° |
| N12 | C13 | C15 | C16 | 129.4° | 180.0° |
| N12 | C13 | C15 | H15 | 9.5° | 59.9° |
| N12 | C13 | C15 | H15A | 110.6° | 60.0° |
| HN12 | N12 | C13 | C15 | 1.3° | 0.1° |
| HN12 | N12 | C13 | O14 | 178.6° | 180.0° |
| C13 | C15 | C16 | H15 | 120.0° | 120.0° |
| C13 | C15 | C16 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | C16 | C17 | 161.3° | 179.9° |
| C13 | C15 | C16 | H16 | 78.7° | 60.0° |
| C13 | C15 | C16 | H16A | 41.3° | 60.0° |
| O14 | C13 | C15 | C16 | 50.6° | 0.0° |
| O14 | C13 | C15 | H15 | 170.6° | 120.0° |
| O14 | C13 | C15 | H15A | 69.4° | 120.0° |
| C16 | C15 | H15 | H15A | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.1° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 22.7° | 90.0° |
| C15 | C16 | C17 | C22 | 157.3° | 90.3° |
| H15 | C15 | C16 | C17 | 41.4° | 60.0° |
| H15 | C15 | C16 | H16 | 161.4° | 180.0° |
| H15 | C15 | C16 | H16A | 78.7° | 60.0° |
| H15A | C15 | C16 | C17 | 78.7° | 60.0° |
| H15A | C15 | C16 | H16 | 41.3° | 60.0° |
| H15A | C15 | C16 | H16A | 161.3° | 180.0° |
| C17 | C16 | H16 | H16A | 120.0° | 120.0° |
| C16 | C17 | C18 | C22 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 0.0° | 0.1° |
| C16 | C17 | C22 | C21 | 180.0° | 179.7° |
| C16 | C17 | C22 | H22 | 0.0° | 0.2° |
| H16 | C16 | C17 | C18 | 142.7° | 30.0° |
| H16 | C16 | C17 | C22 | 37.3° | 149.7° |
| H16A | C16 | C17 | C18 | 97.3° | 150.0° |
| H16A | C16 | C17 | C22 | 82.7° | 29.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.0° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.6° |
| C18 | C17 | C22 | H22 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 0.0° | 0.3° |
| C22 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.0° | 0.6° |
| C17 | C22 | C21 | H22 | 180.0° | 179.4° |
| C17 | C22 | C21 | H21 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.8° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.0° | 0.3° |
| O24 | C23 | O25 | HO25 | 0.0° | 0.0° |
