NTM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.48Å | 1.52Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | O2 | sing | 1.35Å | 1.24Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | O3 | doub | 1.21Å | 1.29Å | |
| C8 | O4 | sing | 1.35Å | 1.27Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 121.8° |
| N1 | C2 | C3 | 120.5° | 120.4° |
| N1 | C2 | C7 | 117.1° | 119.7° |
| N1 | C6 | C5 | 120.6° | 121.2° |
| N1 | C6 | H6 | 116.7° | 119.4° |
| C3 | C2 | C7 | 122.4° | 119.8° |
| C2 | C3 | C4 | 118.1° | 118.8° |
| C2 | C3 | C8 | 125.2° | 120.6° |
| C2 | C7 | O1 | 124.0° | 120.0° |
| C2 | C7 | O2 | 116.0° | 120.1° |
| C4 | C3 | C8 | 116.7° | 120.6° |
| C3 | C4 | C5 | 119.1° | 118.3° |
| C3 | C4 | H4 | 120.6° | 120.8° |
| C3 | C8 | O3 | 118.3° | 120.0° |
| C3 | C8 | O4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 120.3° | 120.8° |
| C4 | C5 | C6 | 119.2° | 119.5° |
| C4 | C5 | H5 | 120.8° | 120.3° |
| C6 | C5 | H5 | 120.0° | 120.3° |
| C5 | C6 | H6 | 122.7° | 119.4° |
| O1 | C7 | O2 | 119.9° | 120.0° |
| C7 | O2 | HO2 | 116.0° | 120.0° |
| O3 | C8 | O4 | 121.9° | 120.0° |
| C8 | O4 | HO4 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C7 | 179.4° | 179.4° |
| N1 | C2 | C3 | C4 | 1.8° | 0.6° |
| N1 | C2 | C3 | C8 | 177.8° | 179.7° |
| C2 | N1 | C6 | C5 | 1.5° | 0.3° |
| C2 | N1 | C6 | H6 | 178.4° | 179.7° |
| N1 | C2 | C7 | O1 | 56.4° | 174.7° |
| N1 | C2 | C7 | O2 | 121.5° | 5.2° |
| C6 | N1 | C2 | C3 | 0.5° | 0.6° |
| C6 | N1 | C2 | C7 | 178.9° | 180.0° |
| N1 | C6 | C5 | C4 | 2.2° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 177.8° | 180.0° |
| C2 | C3 | C4 | C8 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.2° |
| C2 | C3 | C4 | H4 | 178.9° | 179.8° |
| C3 | C2 | C7 | O1 | 124.2° | 5.9° |
| C3 | C2 | C7 | O2 | 57.9° | 174.2° |
| C2 | C3 | C8 | O3 | 32.9° | 55.1° |
| C2 | C3 | C8 | O4 | 148.7° | 125.0° |
| C7 | C2 | C3 | C4 | 177.6° | 180.0° |
| C7 | C2 | C3 | C8 | 2.8° | 0.3° |
| C2 | C7 | O1 | O2 | 177.8° | 179.9° |
| C2 | C7 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.1° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C3 | C8 | O3 | 146.7° | 125.1° |
| C4 | C3 | C8 | O4 | 31.8° | 54.8° |
| C8 | C3 | C4 | C5 | 178.5° | 180.0° |
| C8 | C3 | C4 | H4 | 1.4° | 0.0° |
| C3 | C8 | O3 | O4 | 178.4° | 179.9° |
| C3 | C8 | O4 | HO4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 177.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.1° | 179.9° |
| H4 | C4 | C5 | H5 | 0.8° | 0.0° |
| H5 | C5 | C6 | H6 | 2.2° | 0.1° |
| O1 | C7 | O2 | HO2 | 2.1° | 0.0° |
| O3 | C8 | O4 | HO4 | 1.6° | 0.1° |
