UI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C02 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C08 | sing | 1.48Å | 1.38Å | |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | N13 | doub | 1.33Å | 1.33Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C02 | 119.5° | 120.1° |
| C07 | C06 | C05 | 119.8° | 119.9° |
| C07 | C06 | H4 | 120.1° | 120.1° |
| C06 | C07 | H5 | 120.3° | 119.9° |
| C07 | C02 | O01 | 121.3° | 119.9° |
| C07 | C02 | C03 | 120.5° | 120.1° |
| C02 | C07 | H5 | 120.2° | 120.0° |
| C06 | C05 | C08 | 121.8° | 120.1° |
| C06 | C05 | C04 | 120.0° | 119.8° |
| C05 | C06 | H4 | 120.1° | 120.0° |
| O01 | C02 | C03 | 118.2° | 119.9° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| C02 | C03 | C04 | 119.9° | 120.1° |
| C02 | C03 | H2 | 120.0° | 120.0° |
| C10 | C09 | C08 | 120.1° | 119.1° |
| C09 | C10 | C11 | 117.3° | 118.5° |
| C09 | C10 | H1 | 121.3° | 120.7° |
| C10 | C09 | H6 | 120.0° | 120.5° |
| C09 | C08 | C05 | 119.5° | 119.8° |
| C09 | C08 | N13 | 121.2° | 120.5° |
| C08 | C09 | H6 | 119.9° | 120.4° |
| C10 | C11 | C12 | 119.7° | 119.4° |
| C11 | C10 | H1 | 121.4° | 120.7° |
| C10 | C11 | H7 | 120.2° | 120.3° |
| C08 | C05 | C04 | 118.1° | 120.1° |
| C05 | C08 | N13 | 119.2° | 119.7° |
| C05 | C04 | C03 | 120.2° | 119.9° |
| C05 | C04 | H3 | 119.9° | 120.0° |
| C08 | N13 | C12 | 120.3° | 121.6° |
| C04 | C03 | H2 | 120.1° | 119.9° |
| C03 | C04 | H3 | 119.9° | 120.1° |
| C11 | C12 | N13 | 121.4° | 120.9° |
| C12 | C11 | H7 | 120.1° | 120.3° |
| C11 | C12 | H8 | 119.3° | 119.6° |
| N13 | C12 | H8 | 119.3° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C02 | H5 | 180.0° | 180.0° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C06 | C07 | C02 | O01 | 179.8° | 179.7° |
| C06 | C07 | C02 | C03 | 0.7° | 0.0° |
| C07 | C06 | C05 | C08 | 179.2° | 180.0° |
| C07 | C06 | C05 | C04 | 1.4° | 0.0° |
| C02 | C07 | C06 | C05 | 1.1° | 0.0° |
| C07 | C02 | O01 | C03 | 179.5° | 179.7° |
| C07 | C02 | C03 | C04 | 0.5° | 0.0° |
| C07 | C02 | C03 | H2 | 179.5° | 179.9° |
| C02 | C07 | C06 | H4 | 178.9° | 179.9° |
| C07 | C02 | O01 | H9 | 180.0° | 90.3° |
| C06 | C05 | C08 | C09 | 23.2° | 0.8° |
| C06 | C05 | C08 | C04 | 177.9° | 179.9° |
| C06 | C05 | C08 | N13 | 159.6° | 180.0° |
| C06 | C05 | C04 | C03 | 1.1° | 0.0° |
| C06 | C05 | C04 | H3 | 178.9° | 180.0° |
| C05 | C06 | C07 | H5 | 178.8° | 180.0° |
| O01 | C02 | C03 | C04 | 180.0° | 179.7° |
| O01 | C02 | C03 | H2 | 0.0° | 0.4° |
| O01 | C02 | C07 | H5 | 0.3° | 0.3° |
| C02 | C03 | C04 | C05 | 0.7° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | H3 | 179.3° | 179.9° |
| C03 | C02 | C07 | H5 | 179.3° | 180.0° |
| C03 | C02 | O01 | H9 | 0.5° | 90.0° |
| C10 | C09 | C08 | H6 | 180.0° | 180.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | C05 | 179.1° | 179.7° |
| C10 | C09 | C08 | N13 | 2.0° | 0.5° |
| C09 | C10 | C11 | C12 | 0.5° | 0.3° |
| C09 | C10 | C11 | H7 | 179.5° | 179.8° |
| C08 | C09 | C10 | C11 | 1.1° | 0.0° |
| C09 | C08 | C05 | N13 | 177.2° | 179.2° |
| C09 | C08 | C05 | C04 | 154.7° | 179.2° |
| C09 | C08 | N13 | C12 | 2.2° | 0.8° |
| C08 | C09 | C10 | H1 | 178.9° | 179.7° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.7° | 0.1° |
| C11 | C10 | C09 | H6 | 178.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.3° | 180.0° |
| C08 | C05 | C04 | C03 | 179.1° | 180.0° |
| C05 | C08 | N13 | C12 | 179.3° | 179.9° |
| C08 | C05 | C04 | H3 | 1.0° | 0.1° |
| C08 | C05 | C06 | H4 | 0.8° | 0.1° |
| C05 | C08 | C09 | H6 | 0.9° | 0.3° |
| C04 | C05 | C08 | N13 | 22.5° | 0.1° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | H2 | 179.3° | 179.9° |
| C04 | C05 | C06 | H4 | 178.6° | 180.0° |
| C08 | N13 | C12 | C11 | 1.5° | 0.5° |
| N13 | C08 | C09 | H6 | 178.0° | 179.5° |
| C08 | N13 | C12 | H8 | 178.5° | 179.5° |
| C11 | C12 | N13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.5° | 180.0° |
| N13 | C12 | C11 | H7 | 179.3° | 180.0° |
| H1 | C10 | C09 | H6 | 1.1° | 0.3° |
| H1 | C10 | C11 | H7 | 0.5° | 0.1° |
| H2 | C03 | C04 | H3 | 0.7° | 0.0° |
| H4 | C06 | C07 | H5 | 1.2° | 0.0° |
| H7 | C11 | C12 | H8 | 0.7° | 0.0° |
