8YU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C81 | C8 | sing | 1.51Å | 1.52Å | |
| C3 | C8 | doub | 1.38Å | 1.53Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.54Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.53Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å | |
| N1 | H35 | sing | 1.01Å | 1.00Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H43 | sing | 1.08Å | 1.08Å | |
| C6 | H44 | sing | 1.08Å | 1.08Å | |
| C7 | H45 | sing | 1.08Å | 1.08Å | |
| C81 | H46 | sing | 1.09Å | 1.10Å | |
| C81 | H47 | sing | 1.09Å | 1.10Å | |
| C81 | H48 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 109.4° | 109.5° |
| N1 | C2 | H26 | 109.5° | 109.5° |
| N1 | C2 | H27 | 109.5° | 109.5° |
| C2 | N1 | H35 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.4° | 111.0° |
| C2 | C3 | C8 | 118.5° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | H26 | 109.5° | 109.4° |
| C3 | C2 | H27 | 109.5° | 109.5° |
| C81 | C8 | C3 | 119.4° | 120.0° |
| C81 | C8 | C7 | 120.7° | 120.0° |
| C8 | C81 | H46 | 109.5° | 109.5° |
| C8 | C81 | H47 | 109.5° | 109.5° |
| C8 | C81 | H48 | 109.5° | 109.5° |
| C8 | C3 | C4 | 120.4° | 120.0° |
| C3 | C8 | C7 | 120.0° | 120.0° |
| C3 | C4 | C41 | 120.5° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C8 | C7 | C6 | 119.7° | 119.9° |
| C8 | C7 | H45 | 120.1° | 120.0° |
| C41 | C4 | C5 | 119.4° | 120.0° |
| C4 | C41 | H40 | 109.5° | 109.4° |
| C4 | C41 | H41 | 109.5° | 109.5° |
| C4 | C41 | H42 | 109.5° | 109.5° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | H43 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C7 | C6 | H44 | 119.8° | 119.9° |
| C6 | C7 | H45 | 120.2° | 120.0° |
| C6 | C5 | H43 | 120.3° | 120.0° |
| C5 | C6 | H44 | 119.8° | 120.0° |
| H26 | C2 | H27 | 109.5° | 109.5° |
| H35 | N1 | H2 | 109.5° | 111.0° |
| H40 | C41 | H41 | 109.5° | 109.5° |
| H40 | C41 | H42 | 109.5° | 109.5° |
| H41 | C41 | H42 | 109.5° | 109.4° |
| H46 | C81 | H47 | 109.4° | 109.4° |
| H46 | C81 | H48 | 109.5° | 109.5° |
| H47 | C81 | H48 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H26 | 120.0° | 120.0° |
| N1 | C2 | C3 | H27 | 120.0° | 120.0° |
| N1 | C2 | C3 | C8 | 92.4° | 89.9° |
| N1 | C2 | C3 | C4 | 87.9° | 90.5° |
| N1 | C2 | H26 | H27 | 120.1° | 120.0° |
| C2 | N1 | H35 | H2 | 120.0° | 124.0° |
| C2 | C3 | C8 | C81 | 0.6° | 0.1° |
| C2 | C3 | C8 | C4 | 179.6° | 179.5° |
| C2 | C3 | C8 | C7 | 179.4° | 180.0° |
| C2 | C3 | C4 | C41 | 0.3° | 0.2° |
| C2 | C3 | C4 | C5 | 179.2° | 180.0° |
| C3 | C2 | H26 | H27 | 120.0° | 120.0° |
| C3 | C2 | N1 | H35 | 180.0° | 56.0° |
| C3 | C2 | N1 | H2 | 60.0° | 180.0° |
| C81 | C8 | C3 | C7 | 179.9° | 179.8° |
| C81 | C8 | C3 | C4 | 179.8° | 179.7° |
| C81 | C8 | C7 | C6 | 179.7° | 179.9° |
| C81 | C8 | C7 | H45 | 0.2° | 0.1° |
| C8 | C81 | H46 | H47 | 120.0° | 120.0° |
| C8 | C81 | H46 | H48 | 120.0° | 120.1° |
| C8 | C81 | H47 | H48 | 120.0° | 120.1° |
| C8 | C3 | C4 | C41 | 180.0° | 179.8° |
| C8 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | C3 | C2 | H26 | 27.6° | 30.1° |
| C8 | C3 | C2 | H27 | 147.6° | 150.0° |
| C3 | C8 | C7 | H45 | 179.8° | 179.8° |
| C3 | C8 | C81 | H46 | 90.0° | 89.8° |
| C3 | C8 | C81 | H47 | 150.0° | 30.2° |
| C3 | C8 | C81 | H48 | 30.0° | 150.2° |
| C4 | C3 | C8 | C7 | 0.3° | 0.5° |
| C3 | C4 | C41 | C5 | 179.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | H26 | 152.1° | 149.5° |
| C4 | C3 | C2 | H27 | 32.0° | 29.5° |
| C3 | C4 | C41 | H40 | 90.2° | 90.3° |
| C3 | C4 | C41 | H41 | 149.8° | 29.8° |
| C3 | C4 | C41 | H42 | 29.8° | 149.7° |
| C3 | C4 | C5 | H43 | 179.8° | 179.7° |
| C8 | C7 | C6 | H45 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | H44 | 179.5° | 180.0° |
| C7 | C8 | C81 | H46 | 89.9° | 90.1° |
| C7 | C8 | C81 | H47 | 30.0° | 150.0° |
| C7 | C8 | C81 | H48 | 150.0° | 30.0° |
| C41 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | C41 | H40 | H41 | 120.0° | 120.0° |
| C4 | C41 | H40 | H42 | 120.0° | 120.0° |
| C4 | C41 | H41 | H42 | 120.0° | 120.0° |
| C41 | C4 | C5 | H43 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H43 | 180.0° | 180.0° |
| C5 | C4 | C41 | H40 | 90.3° | 90.0° |
| C5 | C4 | C41 | H41 | 29.8° | 150.0° |
| C5 | C4 | C41 | H42 | 149.7° | 30.0° |
| C4 | C5 | C6 | H44 | 179.7° | 180.0° |
| C7 | C6 | C5 | H44 | 180.0° | 180.0° |
| C7 | C6 | C5 | H43 | 179.7° | 180.0° |
| C5 | C6 | C7 | H45 | 179.5° | 180.0° |
| H26 | C2 | N1 | H35 | 60.0° | 176.0° |
| H26 | C2 | N1 | H2 | 60.0° | 60.0° |
| H27 | C2 | N1 | H35 | 60.0° | 64.0° |
| H27 | C2 | N1 | H2 | 180.0° | 60.0° |
| H40 | C41 | H41 | H42 | 120.0° | 120.0° |
| H43 | C5 | C6 | H44 | 0.3° | 0.0° |
| H44 | C6 | C7 | H45 | 0.5° | 0.0° |
| H46 | C81 | H47 | H48 | 120.0° | 119.9° |
