8U1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| O1 | C10 | sing | 1.43Å | 1.42Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C6 | C5 | C4 | 120.4° | 120.1° |
| C6 | C5 | H2 | 119.8° | 119.9° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C6 | C7 | O1 | 118.4° | 120.1° |
| C6 | C7 | C8 | 120.3° | 119.9° |
| C7 | C6 | H3 | 120.2° | 120.1° |
| C7 | O1 | C10 | 120.0° | 117.0° |
| O1 | C7 | C8 | 121.3° | 120.1° |
| O1 | C10 | H5 | 109.5° | 109.4° |
| O1 | C10 | H6 | 109.4° | 109.4° |
| O1 | C10 | H7 | 109.4° | 109.5° |
| C5 | C4 | C3 | 118.3° | 119.9° |
| C5 | C4 | C9 | 119.7° | 120.1° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.1° | 119.9° |
| C7 | C8 | H4 | 119.9° | 120.0° |
| C3 | C4 | C9 | 122.0° | 120.0° |
| C4 | C3 | N1 | 111.4° | 109.4° |
| C4 | C3 | H11 | 109.0° | 109.5° |
| C4 | C3 | H12 | 109.0° | 109.5° |
| C4 | C9 | C8 | 119.7° | 120.1° |
| C4 | C9 | H13 | 120.1° | 120.0° |
| C9 | C8 | H4 | 119.9° | 120.0° |
| C8 | C9 | H13 | 120.1° | 119.9° |
| C3 | N1 | C2 | 120.5° | 120.0° |
| C3 | N1 | H1 | 119.8° | 120.0° |
| N1 | C3 | H11 | 109.0° | 109.4° |
| N1 | C3 | H12 | 109.0° | 109.5° |
| N1 | C2 | C1 | 120.1° | 120.0° |
| N1 | C2 | O2 | 119.7° | 120.0° |
| C2 | N1 | H1 | 119.8° | 120.0° |
| C1 | C2 | O2 | 120.1° | 120.0° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | O1 | 179.5° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 179.9° | 179.9° |
| C6 | C5 | C4 | C9 | 0.8° | 0.2° |
| C6 | C7 | O1 | C8 | 179.6° | 180.0° |
| C6 | C7 | O1 | C10 | 174.1° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | C7 | C8 | C9 | 0.4° | 0.4° |
| C7 | C6 | C5 | H2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 179.6° | 180.0° |
| O1 | C7 | C8 | C9 | 179.9° | 179.7° |
| O1 | C7 | C6 | H3 | 0.5° | 0.0° |
| O1 | C7 | C8 | H4 | 0.1° | 0.0° |
| C7 | O1 | C10 | H5 | 180.0° | 60.0° |
| C7 | O1 | C10 | H6 | 60.0° | 60.0° |
| C7 | O1 | C10 | H7 | 60.0° | 180.0° |
| C10 | O1 | C7 | C8 | 5.4° | 0.0° |
| O1 | C10 | H5 | H6 | 120.0° | 119.9° |
| O1 | C10 | H5 | H7 | 120.0° | 120.1° |
| O1 | C10 | H6 | H7 | 120.0° | 120.1° |
| C5 | C4 | C3 | C9 | 179.1° | 179.7° |
| C5 | C4 | C9 | C8 | 0.4° | 0.6° |
| C5 | C4 | C3 | N1 | 131.6° | 90.3° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C5 | C4 | C3 | H11 | 108.1° | 149.7° |
| C5 | C4 | C3 | H12 | 11.3° | 29.7° |
| C5 | C4 | C9 | H13 | 179.6° | 179.8° |
| C7 | C8 | C9 | C4 | 0.2° | 0.7° |
| C7 | C8 | C9 | H4 | 180.0° | 179.6° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 179.8° | 179.7° |
| C3 | C4 | C9 | C8 | 179.5° | 179.7° |
| C4 | C3 | N1 | H11 | 120.3° | 120.0° |
| C4 | C3 | N1 | H12 | 120.3° | 120.0° |
| C4 | C3 | N1 | C2 | 158.6° | 180.0° |
| C4 | C3 | N1 | H1 | 21.4° | 0.3° |
| C3 | C4 | C5 | H2 | 0.1° | 0.0° |
| C4 | C3 | H11 | H12 | 119.1° | 120.1° |
| C3 | C4 | C9 | H13 | 0.5° | 0.1° |
| C4 | C9 | C8 | H13 | 180.0° | 179.6° |
| C9 | C4 | C3 | N1 | 49.3° | 90.0° |
| C9 | C4 | C5 | H2 | 179.2° | 179.7° |
| C4 | C9 | C8 | H4 | 179.8° | 179.7° |
| C9 | C4 | C3 | H11 | 71.0° | 29.9° |
| C9 | C4 | C3 | H12 | 169.6° | 150.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 174.2° | 179.7° |
| C3 | N1 | C2 | O2 | 6.0° | 0.2° |
| N1 | C3 | H11 | H12 | 119.1° | 120.0° |
| N1 | C2 | C1 | O2 | 179.7° | 179.9° |
| N1 | C2 | C1 | H8 | 179.7° | 90.0° |
| N1 | C2 | C1 | H9 | 60.3° | 150.0° |
| N1 | C2 | C1 | H10 | 59.8° | 29.9° |
| C2 | N1 | C3 | H11 | 38.3° | 60.0° |
| C2 | N1 | C3 | H12 | 81.1° | 60.0° |
| C1 | C2 | N1 | H1 | 5.8° | 0.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 119.9° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O2 | C2 | N1 | H1 | 173.9° | 180.0° |
| O2 | C2 | C1 | H8 | 0.0° | 90.0° |
| O2 | C2 | C1 | H9 | 120.0° | 30.0° |
| O2 | C2 | C1 | H10 | 120.0° | 150.1° |
| H1 | N1 | C3 | H11 | 141.7° | 120.3° |
| H1 | N1 | C3 | H12 | 98.9° | 119.7° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H4 | C8 | C9 | H13 | 0.2° | 0.1° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
