PND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.37Å | 1.38Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C1 | N2 | sing | 1.40Å | 1.49Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | N4 | sing | 1.48Å | 1.16Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | O3 | sing | 1.22Å | 1.44Å | |
| N4 | O4 | doub | 1.22Å | 1.44Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | HN11 | 126.8° | 106.7° |
| N2 | N1 | HN12 | 106.2° | 106.8° |
| N1 | N2 | C1 | 126.7° | 120.0° |
| N1 | N2 | HN2 | 106.1° | 120.1° |
| HN11 | N1 | HN12 | 106.1° | 106.7° |
| N2 | C1 | C2 | 118.1° | 120.1° |
| N2 | C1 | C6 | 120.4° | 120.0° |
| C1 | N2 | HN2 | 106.2° | 119.9° |
| C2 | C1 | C6 | 121.4° | 119.9° |
| C1 | C2 | C3 | 123.7° | 119.9° |
| C1 | C2 | H2 | 117.7° | 120.1° |
| C1 | C6 | C5 | 116.6° | 119.9° |
| C1 | C6 | H6 | 121.3° | 120.1° |
| C3 | C2 | H2 | 118.5° | 120.0° |
| C2 | C3 | C4 | 114.0° | 120.0° |
| C2 | C3 | H3 | 122.6° | 120.0° |
| C4 | C3 | H3 | 123.3° | 120.0° |
| C3 | C4 | N4 | 116.3° | 119.9° |
| C3 | C4 | C5 | 122.6° | 120.2° |
| N4 | C4 | C5 | 121.1° | 119.9° |
| C4 | N4 | O3 | 111.3° | 120.0° |
| C4 | N4 | O4 | 121.2° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.1° |
| C4 | C5 | H5 | 119.1° | 120.0° |
| O3 | N4 | O4 | 127.5° | 120.0° |
| C6 | C5 | H5 | 119.2° | 119.9° |
| C5 | C6 | H6 | 122.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | HN11 | HN12 | 125.3° | 113.9° |
| N1 | N2 | C1 | HN2 | 125.2° | 180.0° |
| N1 | N2 | C1 | C2 | 2.1° | 180.0° |
| N1 | N2 | C1 | C6 | 179.5° | 0.3° |
| HN11 | N1 | N2 | C1 | 180.0° | 180.0° |
| HN11 | N1 | N2 | HN2 | 54.7° | 0.0° |
| HN12 | N1 | N2 | C1 | 54.8° | 66.2° |
| HN12 | N1 | N2 | HN2 | 70.5° | 113.8° |
| N2 | C1 | C2 | C6 | 177.4° | 179.7° |
| N2 | C1 | C2 | C3 | 177.5° | 180.0° |
| N2 | C1 | C2 | H2 | 2.5° | 0.0° |
| N2 | C1 | C6 | C5 | 177.2° | 179.7° |
| N2 | C1 | C6 | H6 | 2.8° | 0.3° |
| C2 | C1 | N2 | HN2 | 127.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | N2 | HN2 | 55.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.3° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N4 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| C3 | C4 | N4 | C5 | 179.8° | 179.9° |
| C3 | C4 | N4 | O3 | 179.5° | 0.0° |
| C3 | C4 | N4 | O4 | 0.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.4° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| H3 | C3 | C4 | N4 | 1.0° | 0.1° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| C4 | N4 | O3 | O4 | 179.5° | 180.0° |
| N4 | C4 | C5 | C6 | 179.2° | 179.7° |
| N4 | C4 | C5 | H5 | 0.8° | 0.1° |
| C5 | C4 | N4 | O3 | 0.2° | 179.9° |
| C5 | C4 | N4 | O4 | 179.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.3° |
