UFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.49Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| N | HN3 | sing | 1.01Å | 1.00Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 111.9° | 109.5° |
| C | N | HN3 | 109.5° | 109.5° |
| C | N | HN1 | 109.4° | 109.5° |
| C | N | HN2 | 109.5° | 109.5° |
| N | C | H1 | 108.9° | 109.5° |
| N | C | H2A | 108.9° | 109.4° |
| C | C1 | C6 | 121.3° | 120.0° |
| C | C1 | C2 | 120.6° | 120.1° |
| C1 | C | H1 | 108.9° | 109.5° |
| C1 | C | H2A | 108.9° | 109.5° |
| C6 | C1 | C2 | 118.1° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | H2 | 119.4° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| HN3 | N | HN1 | 109.5° | 109.5° |
| HN3 | N | HN2 | 109.5° | 109.5° |
| HN1 | N | HN2 | 109.5° | 109.5° |
| H1 | C | H2A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H1 | 120.4° | 120.0° |
| N | C | C1 | H2A | 120.4° | 119.9° |
| N | C | C1 | C6 | 58.3° | 90.0° |
| N | C | C1 | C2 | 123.2° | 89.7° |
| C | N | HN3 | HN1 | 120.0° | 120.0° |
| C | N | HN3 | HN2 | 120.0° | 120.0° |
| C | N | HN1 | HN2 | 120.0° | 120.0° |
| N | C | H1 | H2A | 118.9° | 119.9° |
| C | C1 | C6 | C2 | 178.5° | 179.7° |
| C | C1 | C6 | C5 | 178.3° | 179.8° |
| C | C1 | C2 | C3 | 178.5° | 180.0° |
| C1 | C | N | HN3 | 180.0° | 60.0° |
| C1 | C | N | HN1 | 60.0° | 60.0° |
| C1 | C | N | HN2 | 60.0° | 180.0° |
| C1 | C | H1 | H2A | 118.9° | 120.0° |
| C | C1 | C2 | H2 | 1.5° | 0.0° |
| C | C1 | C6 | H6 | 1.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C6 | C1 | C | H1 | 178.7° | 30.0° |
| C6 | C1 | C | H2A | 62.0° | 150.0° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C | H1 | 2.8° | 150.3° |
| C2 | C1 | C | H2A | 116.4° | 30.2° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C6 | C5 | C4 | H4 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.9° |
| HN3 | N | HN1 | HN2 | 120.0° | 120.0° |
| HN3 | N | C | H1 | 59.6° | 60.0° |
| HN3 | N | C | H2A | 59.6° | 180.0° |
| HN1 | N | C | H1 | 60.4° | 180.0° |
| HN1 | N | C | H2A | 179.6° | 60.0° |
| HN2 | N | C | H1 | 179.6° | 60.0° |
| HN2 | N | C | H2A | 60.4° | 60.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.2° |
