XDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7A | C3A | sing | 1.38Å | 1.38Å | Aromatic |
| C7A | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C3A | N2A | doub | 1.32Å | 1.34Å | Aromatic |
| N2A | C1A | sing | 1.32Å | 1.34Å | Aromatic |
| C1A | C5A | doub | 1.39Å | 1.39Å | Aromatic |
| C5A | C4 | sing | 1.48Å | 1.49Å | Aromatic |
| C5A | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.37Å | |
| C7A | H7A | sing | 1.08Å | 1.08Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1A | H1A | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H71N | sing | 0.97Å | 1.00Å | |
| N7 | H72N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3A | C7A | C9 | 119.4° | 119.3° |
| C7A | C3A | N2A | 122.4° | 121.0° |
| C3A | C7A | H7A | 120.3° | 120.3° |
| C7A | C3A | H3A | 118.8° | 119.5° |
| C7A | C9 | C5A | 119.2° | 118.3° |
| C9 | C7A | H7A | 120.3° | 120.3° |
| C7A | C9 | H9 | 120.4° | 120.9° |
| C3A | N2A | C1A | 117.9° | 121.9° |
| N2A | C3A | H3A | 118.8° | 119.5° |
| N2A | C1A | C5A | 123.5° | 120.6° |
| N2A | C1A | H1A | 118.3° | 119.7° |
| C1A | C5A | C4 | 121.2° | 120.5° |
| C1A | C5A | C9 | 117.6° | 118.9° |
| C5A | C1A | H1A | 118.3° | 119.7° |
| C4 | C5A | C9 | 121.2° | 120.5° |
| C5A | C4 | N3 | 116.6° | 120.5° |
| C5A | C4 | C5 | 122.3° | 120.5° |
| C5A | C9 | H9 | 120.4° | 120.8° |
| N3 | C4 | C5 | 121.1° | 119.0° |
| C4 | N3 | C2 | 116.8° | 120.6° |
| C4 | C5 | C6 | 118.8° | 118.5° |
| C4 | C5 | H5 | 120.6° | 120.7° |
| N3 | C2 | N1 | 124.8° | 121.7° |
| N3 | C2 | N7 | 117.4° | 119.1° |
| C5 | C6 | N1 | 121.3° | 119.3° |
| C6 | C5 | H5 | 120.6° | 120.8° |
| C5 | C6 | H6 | 119.4° | 120.3° |
| C6 | N1 | C2 | 117.2° | 121.0° |
| N1 | C6 | H6 | 119.4° | 120.4° |
| N1 | C2 | N7 | 117.8° | 119.1° |
| C2 | N7 | H71N | 109.5° | 120.0° |
| C2 | N7 | H72N | 109.5° | 120.0° |
| H71N | N7 | H72N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3A | C7A | C9 | H7A | 180.0° | 179.7° |
| C7A | C3A | N2A | H3A | 180.0° | 179.9° |
| C7A | C3A | N2A | C1A | 1.0° | 0.1° |
| C3A | C7A | C9 | C5A | 0.7° | 0.0° |
| C3A | C7A | C9 | H9 | 179.4° | 180.0° |
| C9 | C7A | C3A | N2A | 1.1° | 0.0° |
| C7A | C9 | C5A | C1A | 0.2° | 0.0° |
| C7A | C9 | C5A | C4 | 180.0° | 180.0° |
| C7A | C9 | C5A | H9 | 180.0° | 180.0° |
| C9 | C7A | C3A | H3A | 178.9° | 180.0° |
| C3A | N2A | C1A | C5A | 0.5° | 0.1° |
| N2A | C3A | C7A | H7A | 178.9° | 179.7° |
| C3A | N2A | C1A | H1A | 179.4° | 180.0° |
| N2A | C1A | C5A | H1A | 180.0° | 179.9° |
| N2A | C1A | C5A | C4 | 179.9° | 180.0° |
| N2A | C1A | C5A | C9 | 0.2° | 0.1° |
| C1A | N2A | C3A | H3A | 179.0° | 180.0° |
| C1A | C5A | C4 | C9 | 179.8° | 179.9° |
| C1A | C5A | C4 | N3 | 133.8° | 175.0° |
| C1A | C5A | C4 | C5 | 45.6° | 4.8° |
| C1A | C5A | C9 | H9 | 179.8° | 180.0° |
| C5A | C4 | N3 | C5 | 179.4° | 179.7° |
| C5A | C4 | N3 | C2 | 178.9° | 180.0° |
| C5A | C4 | C5 | C6 | 179.1° | 180.0° |
| C4 | C5A | C9 | H9 | 0.0° | 0.1° |
| C4 | C5A | C1A | H1A | 0.1° | 0.1° |
| C5A | C4 | C5 | H5 | 0.9° | 0.0° |
| C9 | C5A | C4 | N3 | 45.9° | 5.0° |
| C9 | C5A | C4 | C5 | 134.7° | 175.3° |
| C5A | C9 | C7A | H7A | 179.3° | 179.7° |
| C9 | C5A | C1A | H1A | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| C4 | N3 | C2 | N7 | 179.0° | 180.0° |
| N3 | C4 | C5 | H5 | 179.7° | 179.7° |
| C5 | C4 | N3 | C2 | 0.6° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.8° | 0.3° |
| N3 | C2 | N1 | N7 | 179.8° | 180.0° |
| N3 | C2 | N7 | H71N | 117.8° | 0.0° |
| N3 | C2 | N7 | H72N | 2.3° | 180.0° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.3° |
| C6 | N1 | C2 | N7 | 179.1° | 179.7° |
| N1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | N1 | C6 | H6 | 179.6° | 179.7° |
| N1 | C2 | N7 | H71N | 62.4° | 180.0° |
| N1 | C2 | N7 | H72N | 177.6° | 0.0° |
| C2 | N7 | H71N | H72N | 120.0° | 180.0° |
| H7A | C7A | C3A | H3A | 1.1° | 0.2° |
| H7A | C7A | C9 | H9 | 0.7° | 0.2° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
