U4J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O2 | C | doub | 1.22Å | 1.25Å | |
| C11 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | O | sing | 1.35Å | 1.25Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C12 | C13 | C1 | 120.2° | 120.1° |
| C13 | C12 | H9 | 119.9° | 119.9° |
| C12 | C13 | H10 | 119.9° | 119.9° |
| C12 | C11 | C3 | 120.7° | 120.2° |
| C12 | C11 | H8 | 119.6° | 120.0° |
| C11 | C12 | H9 | 119.9° | 119.8° |
| C13 | C1 | C | 120.8° | 120.1° |
| C13 | C1 | C2 | 119.1° | 119.9° |
| C1 | C13 | H10 | 119.9° | 120.0° |
| O2 | C | C1 | 117.7° | 120.0° |
| O2 | C | O | 124.5° | 120.0° |
| C11 | C3 | C2 | 118.2° | 119.9° |
| C11 | C3 | C4 | 121.3° | 120.0° |
| C3 | C11 | H8 | 119.6° | 119.9° |
| C | C1 | C2 | 120.1° | 120.1° |
| C1 | C | O | 117.8° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.7° |
| C1 | C2 | H | 119.3° | 120.1° |
| C | O | H11 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C3 | C2 | H | 119.3° | 120.2° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | C10 | 121.3° | 120.0° |
| C5 | C4 | C10 | 117.7° | 119.9° |
| C4 | C5 | C6 | 121.4° | 119.9° |
| C4 | C5 | H1 | 119.3° | 120.0° |
| C4 | C10 | C9 | 121.4° | 119.9° |
| C4 | C10 | H7 | 119.3° | 120.1° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C6 | C5 | H1 | 119.3° | 120.1° |
| C5 | C6 | H2 | 120.1° | 120.0° |
| C10 | C9 | C7 | 119.8° | 120.1° |
| C9 | C10 | H7 | 119.3° | 120.1° |
| C10 | C9 | H6 | 120.1° | 119.9° |
| C6 | C7 | C9 | 119.9° | 120.1° |
| C6 | C7 | O1 | 122.8° | 119.9° |
| C7 | C6 | H2 | 120.1° | 120.0° |
| C9 | C7 | O1 | 117.3° | 120.0° |
| C7 | C9 | H6 | 120.1° | 119.9° |
| C7 | O1 | C8 | 118.4° | 117.0° |
| O1 | C8 | H3 | 109.5° | 109.5° |
| O1 | C8 | H5 | 109.5° | 109.4° |
| O1 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H5 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C13 | C1 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C3 | 0.3° | 0.2° |
| C12 | C13 | C1 | C | 178.3° | 180.0° |
| C12 | C13 | C1 | C2 | 0.7° | 0.3° |
| C13 | C12 | C11 | H8 | 179.7° | 180.0° |
| C11 | C12 | C13 | C1 | 0.3° | 0.0° |
| C12 | C11 | C3 | H8 | 180.0° | 179.7° |
| C12 | C11 | C3 | C2 | 0.6° | 0.2° |
| C12 | C11 | C3 | C4 | 178.6° | 179.9° |
| C11 | C12 | C13 | H10 | 179.7° | 180.0° |
| C13 | C1 | C | O2 | 65.3° | 179.4° |
| C13 | C1 | C | C2 | 179.0° | 179.7° |
| C13 | C1 | C | O | 114.4° | 0.3° |
| C13 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C13 | C12 | H9 | 179.6° | 179.9° |
| C13 | C1 | C2 | H | 179.6° | 179.8° |
| O2 | C | C1 | O | 179.7° | 179.7° |
| O2 | C | C1 | C2 | 115.7° | 0.2° |
| O2 | C | O | H11 | 0.0° | 0.3° |
| C11 | C3 | C2 | C1 | 0.3° | 0.0° |
| C11 | C3 | C2 | C4 | 179.2° | 179.8° |
| C11 | C3 | C4 | C5 | 139.1° | 0.1° |
| C11 | C3 | C4 | C10 | 41.6° | 180.0° |
| C3 | C11 | C12 | H9 | 179.7° | 179.8° |
| C11 | C3 | C2 | H | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C1 | C | O | H11 | 179.7° | 180.0° |
| C | C1 | C13 | H10 | 1.6° | 0.1° |
| C | C1 | C2 | H | 1.4° | 0.1° |
| C2 | C1 | C | O | 64.6° | 180.0° |
| C1 | C2 | C3 | H | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.9° | 179.8° |
| C2 | C1 | C13 | H10 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 40.0° | 179.8° |
| C2 | C3 | C4 | C10 | 139.2° | 0.2° |
| C2 | C3 | C11 | H8 | 179.4° | 180.0° |
| C3 | C4 | C5 | C10 | 179.3° | 179.9° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C10 | C9 | 178.9° | 179.9° |
| C3 | C4 | C10 | H7 | 1.1° | 0.3° |
| C4 | C3 | C11 | H8 | 1.4° | 0.2° |
| C4 | C3 | C2 | H | 1.1° | 0.2° |
| C3 | C4 | C5 | H1 | 1.1° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | C10 | C9 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C10 | H7 | 179.6° | 179.8° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C10 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C10 | C9 | H7 | 180.0° | 179.8° |
| C4 | C10 | C9 | C7 | 0.1° | 0.0° |
| C10 | C4 | C5 | H1 | 179.6° | 180.0° |
| C4 | C10 | C9 | H6 | 179.9° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C9 | 0.5° | 0.0° |
| C5 | C6 | C7 | O1 | 177.2° | 180.0° |
| C10 | C9 | C7 | C6 | 0.5° | 0.0° |
| C10 | C9 | C7 | H6 | 180.0° | 179.7° |
| C10 | C9 | C7 | O1 | 177.3° | 180.0° |
| C6 | C7 | C9 | O1 | 177.8° | 180.0° |
| C6 | C7 | O1 | C8 | 1.4° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C9 | H6 | 179.5° | 179.7° |
| C9 | C7 | O1 | C8 | 176.4° | 0.0° |
| C7 | C9 | C10 | H7 | 179.9° | 179.7° |
| C9 | C7 | C6 | H2 | 179.5° | 180.0° |
| O1 | C7 | C6 | H2 | 2.8° | 0.0° |
| C7 | O1 | C8 | H3 | 180.0° | 180.0° |
| C7 | O1 | C8 | H5 | 60.0° | 60.0° |
| C7 | O1 | C8 | H4 | 60.0° | 60.0° |
| O1 | C7 | C9 | H6 | 2.7° | 0.3° |
| O1 | C8 | H3 | H5 | 120.0° | 120.0° |
| O1 | C8 | H3 | H4 | 120.0° | 120.0° |
| O1 | C8 | H5 | H4 | 120.0° | 119.9° |
| H7 | C10 | C9 | H6 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.3° | 0.0° |
| H9 | C12 | C13 | H10 | 0.4° | 0.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
| H3 | C8 | H5 | H4 | 120.0° | 120.1° |
