NFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.33Å | 1.42Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.50Å | |
| C1 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.42Å | Aromatic |
| C7 | O1 | doub | 1.21Å | 1.21Å | |
| C5 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N2 | doub | 1.32Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| N4 | C6 | sing | 1.47Å | 1.51Å | |
| N4 | C7 | sing | 1.35Å | 1.39Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N3 | 120.0° | 120.5° |
| N1 | C1 | C4 | 120.1° | 119.0° |
| C1 | N1 | C2 | 120.2° | 120.6° |
| N3 | C1 | C4 | 120.0° | 120.5° |
| C1 | N3 | HN3 | 109.5° | 120.0° |
| C1 | N3 | HN3A | 109.5° | 120.1° |
| C1 | C4 | C3 | 119.3° | 118.3° |
| C1 | C4 | C6 | 120.7° | 120.9° |
| N1 | C2 | C5 | 120.7° | 119.1° |
| N1 | C2 | N2 | 119.4° | 121.9° |
| O1 | C7 | N4 | 121.6° | 120.0° |
| O1 | C7 | H7 | 119.2° | 120.0° |
| C5 | C2 | N2 | 119.9° | 119.0° |
| C2 | C5 | H5 | 109.5° | 109.5° |
| C2 | C5 | H5A | 109.5° | 109.5° |
| C2 | C5 | H5B | 109.5° | 109.4° |
| C2 | N2 | C3 | 120.4° | 121.0° |
| N2 | C3 | C4 | 120.7° | 119.2° |
| N2 | C3 | H3 | 119.7° | 120.4° |
| C4 | C3 | H3 | 119.6° | 120.4° |
| C3 | C4 | C6 | 120.0° | 120.8° |
| HN3 | N3 | HN3A | 109.5° | 119.9° |
| C4 | C6 | N4 | 119.8° | 109.5° |
| C4 | C6 | H6 | 106.1° | 109.5° |
| C4 | C6 | H6A | 106.1° | 109.5° |
| C6 | N4 | C7 | 122.0° | 120.0° |
| C6 | N4 | HN4 | 119.0° | 120.0° |
| N4 | C6 | H6 | 106.1° | 109.5° |
| N4 | C6 | H6A | 106.2° | 109.4° |
| C7 | N4 | HN4 | 119.0° | 120.0° |
| N4 | C7 | H7 | 119.2° | 120.0° |
| H5 | C5 | H5A | 109.4° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| H6 | C6 | H6A | 112.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N3 | C4 | 179.9° | 179.7° |
| C1 | N1 | C2 | C5 | 179.9° | 179.9° |
| C1 | N1 | C2 | N2 | 0.2° | 0.1° |
| N1 | C1 | C4 | C3 | 0.2° | 0.0° |
| N1 | C1 | N3 | HN3 | 0.0° | 179.7° |
| N1 | C1 | N3 | HN3A | 120.0° | 0.4° |
| N1 | C1 | C4 | C6 | 179.8° | 180.0° |
| N3 | C1 | N1 | C2 | 179.9° | 179.7° |
| N3 | C1 | C4 | C3 | 179.7° | 179.7° |
| C1 | N3 | HN3 | HN3A | 120.0° | 179.9° |
| N3 | C1 | C4 | C6 | 0.3° | 0.3° |
| C4 | C1 | N1 | C2 | 0.0° | 0.0° |
| C1 | C4 | C3 | N2 | 0.2° | 0.0° |
| C1 | C4 | C3 | C6 | 180.0° | 179.9° |
| C1 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C1 | N3 | HN3 | 179.9° | 0.0° |
| C4 | C1 | N3 | HN3A | 60.1° | 180.0° |
| C1 | C4 | C6 | N4 | 65.6° | 79.9° |
| C1 | C4 | C6 | H6 | 174.4° | 160.0° |
| C1 | C4 | C6 | H6A | 54.4° | 40.0° |
| N1 | C2 | C5 | N2 | 180.0° | 180.0° |
| N1 | C2 | N2 | C3 | 0.2° | 0.1° |
| N1 | C2 | C5 | H5 | 0.0° | 90.0° |
| N1 | C2 | C5 | H5A | 120.0° | 149.9° |
| N1 | C2 | C5 | H5B | 120.0° | 30.0° |
| O1 | C7 | N4 | C6 | 0.1° | 0.1° |
| O1 | C7 | N4 | H7 | 180.0° | 180.0° |
| O1 | C7 | N4 | HN4 | 179.9° | 180.0° |
| C5 | C2 | N2 | C3 | 179.8° | 179.9° |
| C2 | C5 | H5 | H5A | 120.0° | 120.1° |
| C2 | C5 | H5 | H5B | 120.0° | 120.0° |
| C2 | C5 | H5A | H5B | 120.0° | 119.9° |
| C2 | N2 | C3 | C4 | 0.0° | 0.0° |
| C2 | N2 | C3 | H3 | 180.0° | 179.9° |
| N2 | C2 | C5 | H5 | 179.9° | 90.1° |
| N2 | C2 | C5 | H5A | 60.0° | 30.0° |
| N2 | C2 | C5 | H5B | 60.0° | 150.0° |
| N2 | C3 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | C4 | C6 | 179.8° | 180.0° |
| C3 | C4 | C6 | N4 | 114.4° | 100.0° |
| C3 | C4 | C6 | H6 | 5.6° | 20.1° |
| C3 | C4 | C6 | H6A | 125.6° | 140.0° |
| H3 | C3 | C4 | C6 | 0.2° | 0.1° |
| C4 | C6 | N4 | H6 | 120.0° | 120.1° |
| C4 | C6 | N4 | H6A | 120.0° | 120.0° |
| C4 | C6 | N4 | C7 | 140.8° | 180.0° |
| C4 | C6 | N4 | HN4 | 39.2° | 0.1° |
| C4 | C6 | H6 | H6A | 115.7° | 120.0° |
| C6 | N4 | C7 | HN4 | 180.0° | 179.9° |
| N4 | C6 | H6 | H6A | 115.7° | 120.0° |
| C6 | N4 | C7 | H7 | 179.9° | 179.9° |
| C7 | N4 | C6 | H6 | 20.8° | 60.0° |
| C7 | N4 | C6 | H6A | 99.2° | 60.0° |
| HN4 | N4 | C6 | H6 | 159.2° | 119.9° |
| HN4 | N4 | C6 | H6A | 80.8° | 120.1° |
| HN4 | N4 | C7 | H7 | 0.1° | 0.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
