NIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | N4 | sing | 1.48Å | 1.33Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | ON1 | sing | 1.22Å | 1.33Å | |
| N4 | ON2 | doub | 1.22Å | 1.33Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| 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) |
| C1 | N1 | HN11 | 109.5° | 120.0° |
| C1 | N1 | HN12 | 109.5° | 120.0° |
| N1 | C1 | C2 | 122.2° | 120.1° |
| N1 | C1 | C6 | 123.0° | 120.1° |
| HN11 | N1 | HN12 | 109.5° | 120.0° |
| C2 | C1 | C6 | 114.6° | 119.9° |
| C1 | C2 | C3 | 122.3° | 119.9° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| C1 | C6 | C5 | 123.3° | 119.9° |
| C1 | C6 | H6 | 118.3° | 120.0° |
| C3 | C2 | H2 | 118.8° | 120.0° |
| C2 | C3 | C4 | 122.7° | 120.0° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C4 | C3 | H3 | 118.6° | 120.0° |
| C3 | C4 | N4 | 122.2° | 119.9° |
| C3 | C4 | C5 | 115.5° | 120.2° |
| N4 | C4 | C5 | 122.4° | 119.9° |
| C4 | N4 | ON1 | 119.1° | 120.0° |
| C4 | N4 | ON2 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| ON1 | N4 | ON2 | 121.8° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | H6 | 118.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | HN11 | HN12 | 120.0° | 179.7° |
| N1 | C1 | C2 | C6 | 176.0° | 179.7° |
| N1 | C1 | C2 | C3 | 179.5° | 180.0° |
| N1 | C1 | C2 | H2 | 0.4° | 0.0° |
| N1 | C1 | C6 | C5 | 179.8° | 179.7° |
| N1 | C1 | C6 | H6 | 0.2° | 0.0° |
| HN11 | N1 | C1 | C2 | 180.0° | 0.0° |
| HN11 | N1 | C1 | C6 | 4.3° | 179.7° |
| HN12 | N1 | C1 | C2 | 60.0° | 179.7° |
| HN12 | N1 | C1 | C6 | 124.3° | 0.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C1 | C2 | C3 | H3 | 178.1° | 180.0° |
| C2 | C1 | C6 | C5 | 3.8° | 0.6° |
| C2 | C1 | C6 | H6 | 176.2° | 179.7° |
| C6 | C1 | C2 | C3 | 4.4° | 0.3° |
| C6 | C1 | C2 | H2 | 175.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| H2 | C2 | C3 | C4 | 178.2° | 180.0° |
| H2 | C2 | C3 | H3 | 1.8° | 0.0° |
| C3 | C4 | N4 | C5 | 179.0° | 180.0° |
| C3 | C4 | N4 | ON1 | 0.4° | 0.0° |
| C3 | C4 | N4 | ON2 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.3° |
| C3 | C4 | C5 | H5 | 177.8° | 180.0° |
| H3 | C3 | C4 | N4 | 0.7° | 0.0° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| C4 | N4 | ON1 | ON2 | 179.9° | 180.0° |
| N4 | C4 | C5 | C6 | 178.7° | 179.7° |
| N4 | C4 | C5 | H5 | 1.3° | 0.1° |
| C5 | C4 | N4 | ON1 | 179.5° | 180.0° |
| C5 | C4 | N4 | ON2 | 0.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
