2J7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N8 | C7 | sing | 1.46Å | 1.48Å | |
| N8 | C9 | sing | 1.39Å | 1.41Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N15 | C11 | sing | 1.39Å | 1.41Å | |
| N15 | C16 | sing | 1.47Å | 1.49Å | |
| C9 | N14 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | O24 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | O23 | sing | 1.36Å | 1.36Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| O23 | H17 | sing | 0.97Å | 0.95Å | |
| O24 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C6 | C1 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.1° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C1 | H7 | 120.0° | 119.9° |
| C6 | C5 | C7 | 120.8° | 120.1° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C7 | N8 | C9 | 125.4° | 120.0° |
| N8 | C7 | C5 | 114.1° | 109.4° |
| N8 | C7 | H1 | 108.3° | 109.5° |
| N8 | C7 | H2 | 108.3° | 109.5° |
| C7 | N8 | H3 | 105.4° | 120.0° |
| N8 | C9 | C10 | 119.6° | 120.5° |
| N8 | C9 | N14 | 122.9° | 120.5° |
| C9 | N8 | H3 | 105.3° | 120.0° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | H8 | 119.9° | 120.0° |
| C7 | C5 | C4 | 120.0° | 120.0° |
| C5 | C7 | H1 | 108.3° | 109.5° |
| C5 | C7 | H2 | 108.3° | 109.4° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C5 | C4 | O24 | 119.5° | 120.1° |
| C9 | C10 | C11 | 120.3° | 118.3° |
| C10 | C9 | N14 | 117.4° | 119.0° |
| C9 | C10 | H5 | 119.8° | 120.8° |
| C10 | C11 | N15 | 120.4° | 120.5° |
| C10 | C11 | N12 | 118.5° | 119.1° |
| C11 | C10 | H5 | 119.9° | 120.9° |
| C11 | N15 | C16 | 125.0° | 120.0° |
| N15 | C11 | N12 | 121.2° | 120.5° |
| C11 | N15 | H10 | 105.5° | 120.0° |
| N15 | C16 | C17 | 114.8° | 109.5° |
| C16 | N15 | H10 | 105.5° | 120.0° |
| N15 | C16 | H11 | 108.1° | 109.5° |
| N15 | C16 | H12 | 108.1° | 109.5° |
| C9 | N14 | C13 | 120.8° | 120.9° |
| C3 | C4 | O24 | 120.2° | 120.0° |
| C4 | C3 | H8 | 119.9° | 120.0° |
| C11 | N12 | C13 | 119.2° | 120.9° |
| C19 | C18 | C17 | 120.4° | 120.1° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C19 | C18 | H13 | 119.8° | 120.0° |
| C18 | C19 | H14 | 119.8° | 120.0° |
| C18 | C17 | C16 | 122.3° | 120.0° |
| C18 | C17 | C22 | 119.3° | 119.9° |
| C17 | C18 | H13 | 119.8° | 119.9° |
| C4 | O24 | H18 | 109.5° | 114.0° |
| C16 | C17 | C22 | 118.4° | 120.1° |
| C17 | C16 | H11 | 108.1° | 109.4° |
| C17 | C16 | H12 | 108.1° | 109.5° |
| C19 | C20 | C21 | 119.4° | 120.1° |
| C20 | C19 | H14 | 119.7° | 120.0° |
| C19 | C20 | H15 | 120.3° | 120.0° |
| C17 | C22 | C21 | 120.7° | 119.9° |
| C17 | C22 | O23 | 118.3° | 120.0° |
| N14 | C13 | N12 | 123.8° | 121.9° |
| N14 | C13 | H9 | 118.1° | 119.1° |
| N12 | C13 | H9 | 118.1° | 119.1° |
| C20 | C21 | C22 | 119.7° | 119.9° |
| C21 | C20 | H15 | 120.3° | 119.9° |
| C20 | C21 | H16 | 120.1° | 120.0° |
| C21 | C22 | O23 | 121.0° | 120.0° |
| C22 | C21 | H16 | 120.1° | 120.1° |
| C22 | O23 | H17 | 109.5° | 114.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | C7 | 179.8° | 179.2° |
| C1 | C6 | C5 | C4 | 1.4° | 0.9° |
| C6 | C1 | C2 | H4 | 179.3° | 179.8° |
| C2 | C1 | C6 | C5 | 1.1° | 0.6° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.3° |
| C2 | C1 | C6 | H6 | 178.9° | 179.7° |
| C1 | C2 | C3 | H8 | 179.2° | 179.7° |
| C6 | C5 | C7 | N8 | 93.5° | 100.0° |
| C6 | C5 | C7 | C4 | 178.4° | 179.9° |
| C6 | C5 | C4 | C3 | 1.5° | 0.6° |
| C6 | C5 | C4 | O24 | 179.7° | 179.4° |
| C6 | C5 | C7 | H1 | 27.2° | 139.9° |
| C6 | C5 | C7 | H2 | 145.8° | 19.9° |
| C5 | C6 | C1 | H7 | 179.0° | 179.4° |
| C7 | N8 | C9 | H3 | 122.2° | 180.0° |
| N8 | C7 | C5 | H1 | 120.7° | 120.1° |
| N8 | C7 | C5 | H2 | 120.7° | 120.0° |
| N8 | C7 | C5 | C4 | 88.1° | 80.1° |
| C7 | N8 | C9 | C10 | 172.9° | 0.3° |
| C7 | N8 | C9 | N14 | 5.6° | 180.0° |
| N8 | C7 | H1 | H2 | 117.9° | 120.0° |
| C9 | N8 | C7 | C5 | 94.5° | 180.0° |
| N8 | C9 | C10 | N14 | 178.5° | 179.7° |
| N8 | C9 | C10 | C11 | 178.8° | 180.0° |
| N8 | C9 | N14 | C13 | 178.3° | 179.7° |
| C9 | N8 | C7 | H1 | 144.8° | 60.0° |
| C9 | N8 | C7 | H2 | 26.2° | 60.0° |
| N8 | C9 | C10 | H5 | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C2 | C3 | C4 | O24 | 179.4° | 180.0° |
| C3 | C2 | C1 | H7 | 179.3° | 180.0° |
| C7 | C5 | C4 | C3 | 179.8° | 179.5° |
| C7 | C5 | C4 | O24 | 1.9° | 0.5° |
| C5 | C7 | H1 | H2 | 117.9° | 120.0° |
| C5 | C7 | N8 | H3 | 143.4° | 0.1° |
| C7 | C5 | C6 | H6 | 0.2° | 0.1° |
| C5 | C4 | C3 | O24 | 178.3° | 180.0° |
| C4 | C5 | C7 | H1 | 151.2° | 40.0° |
| C4 | C5 | C7 | H2 | 32.5° | 159.9° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C4 | C3 | H8 | 178.9° | 180.0° |
| C5 | C4 | O24 | H18 | 180.0° | 90.0° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | N15 | 179.0° | 180.0° |
| C9 | C10 | C11 | N12 | 0.9° | 0.0° |
| C10 | C9 | N14 | C13 | 0.2° | 0.6° |
| C10 | C9 | N8 | H3 | 50.7° | 179.7° |
| C10 | C11 | N15 | N12 | 179.9° | 180.0° |
| C10 | C11 | N15 | C16 | 173.4° | 0.0° |
| C11 | C10 | C9 | N14 | 0.2° | 0.3° |
| C10 | C11 | N12 | C13 | 1.2° | 0.0° |
| C10 | C11 | N15 | H10 | 64.5° | 180.0° |
| C11 | N15 | C16 | H10 | 122.1° | 180.0° |
| C11 | N15 | C16 | C17 | 102.2° | 180.0° |
| N15 | C11 | N12 | C13 | 178.7° | 180.0° |
| N15 | C11 | C10 | H5 | 1.1° | 0.0° |
| C11 | N15 | C16 | H11 | 137.0° | 60.0° |
| C11 | N15 | C16 | H12 | 18.6° | 60.0° |
| C16 | N15 | C11 | N12 | 6.4° | 180.0° |
| N15 | C16 | C17 | C18 | 87.9° | 99.7° |
| N15 | C16 | C17 | H11 | 120.8° | 120.0° |
| N15 | C16 | C17 | H12 | 120.8° | 120.0° |
| N15 | C16 | C17 | C22 | 91.7° | 80.0° |
| N15 | C16 | H11 | H12 | 117.6° | 120.0° |
| C9 | N14 | C13 | N12 | 0.1° | 0.6° |
| N14 | C9 | N8 | H3 | 127.7° | 0.0° |
| N14 | C9 | C10 | H5 | 179.8° | 179.7° |
| C9 | N14 | C13 | H9 | 179.9° | 179.7° |
| C4 | C3 | C2 | H4 | 179.2° | 180.0° |
| C3 | C4 | O24 | H18 | 1.7° | 90.0° |
| C11 | N12 | C13 | N14 | 0.8° | 0.3° |
| N12 | C11 | C10 | H5 | 179.1° | 180.0° |
| C11 | N12 | C13 | H9 | 179.2° | 180.0° |
| N12 | C11 | N15 | H10 | 115.7° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.5° | 180.0° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.1° | 0.3° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H15 | 179.6° | 179.9° |
| C18 | C17 | C16 | C22 | 179.5° | 179.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C22 | C21 | 0.3° | 0.6° |
| C18 | C17 | C22 | O23 | 179.5° | 179.7° |
| C18 | C17 | C16 | H11 | 32.9° | 140.3° |
| C18 | C17 | C16 | H12 | 151.3° | 20.3° |
| C17 | C18 | C19 | H14 | 179.7° | 180.0° |
| O24 | C4 | C3 | H8 | 0.6° | 0.0° |
| C16 | C17 | C22 | C21 | 179.2° | 179.7° |
| C16 | C17 | C22 | O23 | 0.0° | 0.0° |
| C17 | C16 | N15 | H10 | 19.9° | 0.0° |
| C17 | C16 | H11 | H12 | 117.6° | 120.0° |
| C16 | C17 | C18 | H13 | 0.5° | 0.0° |
| C19 | C20 | C21 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.3° |
| C20 | C19 | C18 | H13 | 179.7° | 180.0° |
| C19 | C20 | C21 | H16 | 179.8° | 180.0° |
| C17 | C22 | C21 | C20 | 0.2° | 0.6° |
| C17 | C22 | C21 | O23 | 179.2° | 179.6° |
| C22 | C17 | C16 | H11 | 147.6° | 40.0° |
| C22 | C17 | C16 | H12 | 29.1° | 160.0° |
| C22 | C17 | C18 | H13 | 179.9° | 179.7° |
| C17 | C22 | C21 | H16 | 179.8° | 179.6° |
| C17 | C22 | O23 | H17 | 180.0° | 89.9° |
| N14 | C13 | N12 | H9 | 180.0° | 179.7° |
| C20 | C21 | C22 | H16 | 180.0° | 179.8° |
| C20 | C21 | C22 | O23 | 179.4° | 179.8° |
| C21 | C20 | C19 | H14 | 179.6° | 180.0° |
| C22 | C21 | C20 | H15 | 179.8° | 179.8° |
| C21 | C22 | O23 | H17 | 0.8° | 89.7° |
| O23 | C22 | C21 | H16 | 0.6° | 0.0° |
| H1 | C7 | N8 | H3 | 22.7° | 120.0° |
| H2 | C7 | N8 | H3 | 95.9° | 120.0° |
| H4 | C2 | C1 | H7 | 0.7° | 0.2° |
| H4 | C2 | C3 | H8 | 0.7° | 0.0° |
| H6 | C6 | C1 | H7 | 1.1° | 0.3° |
| H10 | N15 | C16 | H11 | 100.9° | 120.0° |
| H10 | N15 | C16 | H12 | 140.7° | 120.0° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
| H14 | C19 | C20 | H15 | 0.4° | 0.0° |
| H15 | C20 | C21 | H16 | 0.2° | 0.0° |
