NIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | N4 | doub | 1.22Å | 1.29Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| N4 | C4 | sing | 1.48Å | 1.40Å | |
| N4 | O41 | sing | 1.22Å | 1.32Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | N2 | sing | 1.48Å | 1.40Å | |
| N2 | O21 | sing | 1.22Å | 1.29Å | |
| N2 | O22 | doub | 1.22Å | 1.31Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | N4 | C4 | 120.9° | 120.0° |
| O42 | N4 | O41 | 120.2° | 120.0° |
| C6 | C5 | C4 | 119.4° | 120.0° |
| C5 | C6 | C1 | 120.9° | 120.0° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.0° |
| C5 | C4 | N4 | 121.8° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.0° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | H4 | 119.6° | 120.0° |
| C4 | N4 | O41 | 118.8° | 120.0° |
| N4 | C4 | C3 | 116.6° | 120.0° |
| C4 | C3 | C2 | 118.2° | 120.0° |
| C4 | C3 | H2 | 120.9° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | N2 | 120.5° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C3 | C2 | N2 | 118.5° | 120.0° |
| C2 | C3 | H2 | 120.9° | 120.0° |
| C2 | N2 | O21 | 120.6° | 120.0° |
| C2 | N2 | O22 | 119.6° | 120.0° |
| O21 | N2 | O22 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | N4 | C4 | C5 | 4.2° | 0.1° |
| O42 | N4 | C4 | O41 | 176.0° | 180.0° |
| O42 | N4 | C4 | C3 | 176.2° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.4° |
| C5 | C6 | C1 | H4 | 180.0° | 179.4° |
| C6 | C5 | C4 | N4 | 179.2° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.3° |
| C5 | C6 | C1 | C2 | 1.6° | 0.6° |
| C5 | C6 | C1 | H1 | 178.4° | 179.7° |
| C4 | C5 | C6 | C1 | 0.7° | 0.6° |
| C5 | C4 | N4 | C3 | 179.6° | 180.0° |
| C5 | C4 | N4 | O41 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | H2 | 179.4° | 180.0° |
| C4 | C5 | C6 | H4 | 179.2° | 180.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | N2 | 176.6° | 179.7° |
| C1 | C6 | C5 | H3 | 179.3° | 180.0° |
| N4 | C4 | C3 | C2 | 178.9° | 180.0° |
| N4 | C4 | C3 | H2 | 1.0° | 0.0° |
| N4 | C4 | C5 | H3 | 0.8° | 0.3° |
| O41 | N4 | C4 | C3 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 177.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.6° | 179.6° |
| C1 | C2 | C3 | N2 | 178.0° | 180.0° |
| C1 | C2 | N2 | O21 | 1.0° | 0.1° |
| C1 | C2 | N2 | O22 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C6 | H4 | 178.4° | 180.0° |
| C3 | C2 | N2 | O21 | 179.0° | 180.0° |
| C3 | C2 | N2 | O22 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 178.7° | 180.0° |
| C2 | N2 | O21 | O22 | 179.9° | 180.0° |
| N2 | C2 | C1 | H1 | 3.4° | 0.0° |
| N2 | C2 | C3 | H2 | 2.3° | 0.0° |
| H1 | C1 | C6 | H4 | 1.6° | 0.3° |
| H3 | C5 | C6 | H4 | 0.7° | 0.7° |
