UOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.40Å | 1.45Å | |
| C1 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | C10 | doub | 1.35Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.35Å | Aromatic |
| C7 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | O14 | doub | 1.21Å | 1.25Å | |
| C12 | O15 | sing | 1.35Å | 1.25Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| O15 | H3 | sing | 0.97Å | 0.95Å | |
| CL13 | C11 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C3 | 119.9° | 120.0° |
| N2 | C1 | C4 | 122.9° | 120.0° |
| C1 | N2 | C5 | 129.4° | 125.7° |
| C1 | N2 | C6 | 122.6° | 125.6° |
| C3 | C1 | C4 | 116.7° | 120.0° |
| C1 | C3 | C7 | 122.5° | 119.8° |
| C1 | C3 | H16 | 118.7° | 120.1° |
| C1 | C4 | C8 | 121.0° | 120.3° |
| C1 | C4 | H17 | 119.5° | 119.8° |
| C5 | N2 | C6 | 107.6° | 108.7° |
| N2 | C5 | C9 | 109.6° | 108.2° |
| N2 | C5 | H18 | 125.2° | 125.9° |
| N2 | C6 | C10 | 107.7° | 108.2° |
| N2 | C6 | H19 | 126.2° | 125.9° |
| C3 | C7 | C11 | 120.6° | 119.8° |
| C3 | C7 | C12 | 124.1° | 120.1° |
| C7 | C3 | H16 | 118.8° | 120.1° |
| C4 | C8 | C11 | 123.1° | 120.2° |
| C8 | C4 | H17 | 119.5° | 119.9° |
| C4 | C8 | H20 | 118.5° | 119.9° |
| C5 | C9 | C10 | 108.3° | 107.5° |
| C9 | C5 | H18 | 125.2° | 125.9° |
| C5 | C9 | H21 | 125.9° | 126.3° |
| C6 | C10 | C9 | 106.8° | 107.4° |
| C6 | C10 | H22 | 126.6° | 126.3° |
| C10 | C6 | H19 | 126.1° | 125.9° |
| C9 | C10 | H22 | 126.6° | 126.3° |
| C10 | C9 | H21 | 125.8° | 126.2° |
| C7 | C11 | C8 | 116.2° | 119.9° |
| C11 | C7 | C12 | 115.4° | 120.1° |
| C7 | C11 | CL13 | 122.5° | 120.0° |
| C11 | C8 | H20 | 118.4° | 119.9° |
| C8 | C11 | CL13 | 121.3° | 120.0° |
| C7 | C12 | O14 | 120.7° | 120.0° |
| C7 | C12 | O15 | 117.5° | 120.0° |
| O14 | C12 | O15 | 121.6° | 120.0° |
| C12 | O15 | H3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C3 | C4 | 172.9° | 180.0° |
| C1 | N2 | C5 | C6 | 172.5° | 179.9° |
| N2 | C1 | C3 | C7 | 174.7° | 180.0° |
| N2 | C1 | C4 | C8 | 173.4° | 180.0° |
| C1 | N2 | C5 | C9 | 174.3° | 180.0° |
| C1 | N2 | C6 | C10 | 174.1° | 179.9° |
| N2 | C1 | C3 | H16 | 5.3° | 0.0° |
| N2 | C1 | C4 | H17 | 6.6° | 0.1° |
| C1 | N2 | C5 | H18 | 5.7° | 0.1° |
| C1 | N2 | C6 | H19 | 5.9° | 0.2° |
| C3 | C1 | N2 | C5 | 28.5° | 179.9° |
| C3 | C1 | N2 | C6 | 160.0° | 0.0° |
| C1 | C3 | C7 | H16 | 180.0° | 179.9° |
| C3 | C1 | C4 | C8 | 0.7° | 0.0° |
| C1 | C3 | C7 | C11 | 1.6° | 0.0° |
| C1 | C3 | C7 | C12 | 179.6° | 180.0° |
| C3 | C1 | C4 | H17 | 179.3° | 179.9° |
| C4 | C1 | N2 | C5 | 144.0° | 0.1° |
| C4 | C1 | N2 | C6 | 27.5° | 180.0° |
| C4 | C1 | C3 | C7 | 1.8° | 0.0° |
| C1 | C4 | C8 | H17 | 180.0° | 179.9° |
| C1 | C4 | C8 | C11 | 0.6° | 0.0° |
| C4 | C1 | C3 | H16 | 178.2° | 180.0° |
| C1 | C4 | C8 | H20 | 179.4° | 180.0° |
| N2 | C5 | C9 | H18 | 180.0° | 179.9° |
| C5 | N2 | C6 | C10 | 1.0° | 0.2° |
| N2 | C5 | C9 | C10 | 2.0° | 0.1° |
| C5 | N2 | C6 | H19 | 179.0° | 179.7° |
| N2 | C5 | C9 | H21 | 178.0° | 180.0° |
| C6 | N2 | C5 | C9 | 1.8° | 0.0° |
| N2 | C6 | C10 | H19 | 180.0° | 179.9° |
| N2 | C6 | C10 | C9 | 0.2° | 0.2° |
| N2 | C6 | C10 | H22 | 179.8° | 180.0° |
| C6 | N2 | C5 | H18 | 178.2° | 179.9° |
| C3 | C7 | C11 | C12 | 178.2° | 180.0° |
| C3 | C7 | C11 | C8 | 0.2° | 0.0° |
| C3 | C7 | C12 | O14 | 79.7° | 179.9° |
| C3 | C7 | C12 | O15 | 105.5° | 0.0° |
| C3 | C7 | C11 | CL13 | 178.8° | 179.8° |
| C4 | C8 | C11 | C7 | 0.9° | 0.0° |
| C4 | C8 | C11 | H20 | 180.0° | 180.0° |
| C4 | C8 | C11 | CL13 | 177.7° | 179.7° |
| C5 | C9 | C10 | C6 | 1.3° | 0.2° |
| C5 | C9 | C10 | H21 | 180.0° | 179.9° |
| C5 | C9 | C10 | H22 | 178.7° | 180.0° |
| C6 | C10 | C9 | H22 | 180.0° | 179.8° |
| C6 | C10 | C9 | H21 | 178.7° | 179.9° |
| C10 | C9 | C5 | H18 | 178.0° | 179.8° |
| C9 | C10 | C6 | H19 | 179.8° | 179.7° |
| C7 | C11 | C8 | CL13 | 178.6° | 179.8° |
| C11 | C7 | C12 | O14 | 98.4° | 0.0° |
| C11 | C7 | C12 | O15 | 76.4° | 180.0° |
| C11 | C7 | C3 | H16 | 178.5° | 180.0° |
| C7 | C11 | C8 | H20 | 179.1° | 180.0° |
| C8 | C11 | C7 | C12 | 178.4° | 180.0° |
| C11 | C8 | C4 | H17 | 179.4° | 180.0° |
| C7 | C12 | O14 | O15 | 174.6° | 180.0° |
| C12 | C7 | C3 | H16 | 0.4° | 0.1° |
| C7 | C12 | O15 | H3 | 174.8° | 180.0° |
| C12 | C7 | C11 | CL13 | 3.1° | 0.3° |
| O14 | C12 | O15 | H3 | 0.0° | 0.0° |
| H22 | C10 | C6 | H19 | 0.2° | 0.1° |
| H22 | C10 | C9 | H21 | 1.3° | 0.1° |
| H17 | C4 | C8 | H20 | 0.6° | 0.0° |
| H18 | C5 | C9 | H21 | 2.0° | 0.1° |
| H20 | C8 | C11 | CL13 | 2.3° | 0.2° |
