TAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N4 | sing | 1.40Å | 1.34Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | H4N1 | sing | 0.97Å | 1.02Å | |
| N4 | H4N2 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | N3 | sing | 1.34Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.33Å | |
| C8 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N2 | H2N1 | sing | 0.97Å | 1.02Å | |
| N2 | H2N2 | sing | 0.97Å | 1.02Å | |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | NAA | sing | 1.38Å | 1.33Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| NAA | HAA1 | sing | 0.97Å | 1.02Å | |
| NAA | HAA2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C6 | C1 | 120.3° | 119.7° |
| N4 | C6 | C5 | 120.6° | 119.7° |
| C6 | N4 | H4N1 | 120.2° | 120.1° |
| C6 | N4 | H4N2 | 120.6° | 120.0° |
| C1 | C6 | C5 | 119.1° | 120.6° |
| C6 | C1 | C2 | 120.3° | 121.0° |
| C6 | C1 | H1 | 119.9° | 119.5° |
| C6 | C5 | C4 | 121.1° | 119.4° |
| C6 | C5 | H5 | 119.4° | 120.3° |
| H4N1 | N4 | H4N2 | 119.1° | 119.9° |
| C2 | C1 | H1 | 119.8° | 119.5° |
| C1 | C2 | C3 | 119.8° | 119.8° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C2 | C3 | N3 | 120.3° | 121.7° |
| C2 | C3 | C4 | 120.5° | 119.6° |
| N3 | C3 | C4 | 119.2° | 118.7° |
| C3 | N3 | C8 | 121.0° | 120.4° |
| C3 | C4 | C7 | 118.6° | 118.3° |
| C3 | C4 | C5 | 119.2° | 119.7° |
| N3 | C8 | N2 | 119.9° | 118.6° |
| N3 | C8 | N1 | 121.5° | 122.7° |
| N2 | C8 | N1 | 118.5° | 118.7° |
| C8 | N2 | H2N1 | 119.9° | 120.0° |
| C8 | N2 | H2N2 | 118.5° | 120.1° |
| C8 | N1 | C7 | 119.8° | 121.4° |
| H2N1 | N2 | H2N2 | 121.6° | 119.9° |
| N1 | C7 | C4 | 119.9° | 118.3° |
| N1 | C7 | NAA | 117.7° | 120.8° |
| C4 | C7 | NAA | 122.4° | 120.8° |
| C7 | C4 | C5 | 122.2° | 121.9° |
| C7 | NAA | HAA1 | 122.4° | 120.0° |
| C7 | NAA | HAA2 | 117.7° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.3° |
| HAA1 | NAA | HAA2 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C6 | C1 | C5 | 179.8° | 179.8° |
| C6 | N4 | H4N1 | H4N2 | 179.8° | 179.7° |
| N4 | C6 | C1 | C2 | 179.6° | 180.0° |
| N4 | C6 | C1 | H1 | 0.4° | 0.0° |
| N4 | C6 | C5 | C4 | 179.3° | 179.8° |
| N4 | C6 | C5 | H5 | 0.7° | 0.1° |
| C1 | C6 | N4 | H4N1 | 180.0° | 0.0° |
| C1 | C6 | N4 | H4N2 | 0.2° | 179.7° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.4° |
| C1 | C6 | C5 | H5 | 179.6° | 179.8° |
| C5 | C6 | N4 | H4N1 | 0.2° | 179.8° |
| C5 | C6 | N4 | H4N2 | 180.0° | 0.5° |
| C5 | C6 | C1 | C2 | 0.2° | 0.2° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | C3 | 0.5° | 0.4° |
| C6 | C5 | C4 | C7 | 179.8° | 179.8° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N3 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| C2 | C3 | N3 | C4 | 179.5° | 180.0° |
| C2 | C3 | N3 | C8 | 179.6° | 180.0° |
| C2 | C3 | C4 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| H2 | C2 | C3 | N3 | 0.5° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| C3 | N3 | C8 | N2 | 179.4° | 180.0° |
| C3 | N3 | C8 | N1 | 0.2° | 0.0° |
| N3 | C3 | C4 | C7 | 0.5° | 0.0° |
| N3 | C3 | C4 | C5 | 179.8° | 179.8° |
| C4 | C3 | N3 | C8 | 0.9° | 0.0° |
| C3 | C4 | C7 | N1 | 0.7° | 0.0° |
| C3 | C4 | C7 | C5 | 179.7° | 179.8° |
| C3 | C4 | C7 | NAA | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| N3 | C8 | N2 | N1 | 179.6° | 180.0° |
| N3 | C8 | N2 | H2N1 | 180.0° | 180.0° |
| N3 | C8 | N2 | H2N2 | 0.4° | 0.1° |
| N3 | C8 | N1 | C7 | 1.0° | 0.0° |
| C8 | N2 | H2N1 | H2N2 | 179.6° | 179.9° |
| N2 | C8 | N1 | C7 | 179.4° | 180.0° |
| N1 | C8 | N2 | H2N1 | 0.4° | 0.0° |
| N1 | C8 | N2 | H2N2 | 180.0° | 179.9° |
| C8 | N1 | C7 | C4 | 1.4° | 0.0° |
| C8 | N1 | C7 | NAA | 179.5° | 180.0° |
| N1 | C7 | C4 | NAA | 179.0° | 180.0° |
| N1 | C7 | C4 | C5 | 179.0° | 179.8° |
| N1 | C7 | NAA | HAA1 | 1.0° | 0.0° |
| N1 | C7 | NAA | HAA2 | 180.0° | 179.9° |
| C7 | C4 | C5 | H5 | 0.2° | 0.0° |
| C4 | C7 | NAA | HAA1 | 180.0° | 180.0° |
| C4 | C7 | NAA | HAA2 | 1.0° | 0.1° |
| NAA | C7 | C4 | C5 | 0.0° | 0.2° |
| C7 | NAA | HAA1 | HAA2 | 179.0° | 179.9° |
