NFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C6 | doub | 1.21Å | 1.21Å | |
| C6 | N4 | sing | 1.35Å | 1.34Å | |
| C6 | N3 | sing | 1.35Å | 1.32Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| N3 | N2 | sing | 1.29Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N2 | C5 | doub | 1.34Å | 1.27Å | |
| C5 | C3 | sing | 1.38Å | 1.45Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.48Å | 1.34Å | Aromatic |
| C3 | O3 | sing | 1.35Å | 1.44Å | Aromatic |
| C4 | C2 | sing | 1.36Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | doub | 1.40Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| O3 | C1 | sing | 1.34Å | 1.44Å | Aromatic |
| C1 | N1 | sing | 1.49Å | 1.32Å | |
| N1 | O1 | doub | 1.32Å | 1.39Å | |
| N1 | O2 | sing | 1.32Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C6 | N4 | 123.1° | 120.0° |
| O4 | C6 | N3 | 116.4° | 120.0° |
| N4 | C6 | N3 | 120.4° | 120.0° |
| C6 | N4 | HN41 | 107.4° | 120.0° |
| C6 | N4 | HN42 | 123.1° | 120.0° |
| C6 | N3 | N2 | 122.5° | 120.0° |
| C6 | N3 | HN3 | 119.3° | 119.9° |
| HN41 | N4 | HN42 | 107.4° | 120.0° |
| N2 | N3 | HN3 | 118.2° | 120.1° |
| N3 | N2 | C5 | 117.0° | 120.0° |
| N2 | C5 | C3 | 117.5° | 120.0° |
| N2 | C5 | H5 | 114.9° | 120.0° |
| C3 | C5 | H5 | 127.6° | 120.0° |
| C5 | C3 | C4 | 127.6° | 126.6° |
| C5 | C3 | O3 | 119.7° | 126.6° |
| C4 | C3 | O3 | 112.7° | 106.8° |
| C3 | C4 | C2 | 106.5° | 105.9° |
| C3 | C4 | H4 | 123.8° | 127.1° |
| C3 | O3 | C1 | 101.3° | 109.5° |
| C2 | C4 | H4 | 129.7° | 127.1° |
| C4 | C2 | C1 | 107.0° | 107.7° |
| C4 | C2 | H2 | 129.4° | 126.1° |
| C1 | C2 | H2 | 123.6° | 126.1° |
| C2 | C1 | O3 | 112.4° | 110.1° |
| C2 | C1 | N1 | 127.0° | 124.9° |
| O3 | C1 | N1 | 120.6° | 125.0° |
| C1 | N1 | O1 | 120.9° | 120.0° |
| C1 | N1 | O2 | 118.1° | 120.0° |
| O1 | N1 | O2 | 121.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C6 | N4 | N3 | 179.9° | 180.0° |
| O4 | C6 | N4 | HN41 | 54.7° | 0.0° |
| O4 | C6 | N4 | HN42 | 180.0° | 179.7° |
| O4 | C6 | N3 | N2 | 165.1° | 180.0° |
| O4 | C6 | N3 | HN3 | 14.9° | 0.0° |
| C6 | N4 | HN41 | HN42 | 134.2° | 179.8° |
| N4 | C6 | N3 | N2 | 15.0° | 0.0° |
| N4 | C6 | N3 | HN3 | 165.0° | 180.0° |
| N3 | C6 | N4 | HN41 | 125.1° | 180.0° |
| N3 | C6 | N4 | HN42 | 0.1° | 0.3° |
| C6 | N3 | N2 | HN3 | 180.0° | 180.0° |
| C6 | N3 | N2 | C5 | 171.8° | 180.0° |
| N3 | N2 | C5 | C3 | 178.1° | 180.0° |
| N3 | N2 | C5 | H5 | 1.9° | 0.1° |
| HN3 | N3 | N2 | C5 | 8.2° | 0.0° |
| N2 | C5 | C3 | H5 | 180.0° | 179.9° |
| N2 | C5 | C3 | C4 | 174.0° | 179.8° |
| N2 | C5 | C3 | O3 | 3.8° | 0.0° |
| C5 | C3 | C4 | O3 | 177.9° | 179.8° |
| C5 | C3 | C4 | C2 | 178.9° | 179.9° |
| C5 | C3 | C4 | H4 | 1.1° | 0.2° |
| C5 | C3 | O3 | C1 | 179.6° | 180.0° |
| H5 | C5 | C3 | C4 | 6.0° | 0.3° |
| H5 | C5 | C3 | O3 | 176.2° | 179.9° |
| C3 | C4 | C2 | H4 | 180.0° | 179.6° |
| C3 | C4 | C2 | C1 | 0.1° | 0.4° |
| C3 | C4 | C2 | H2 | 179.9° | 179.9° |
| C4 | C3 | O3 | C1 | 1.5° | 0.2° |
| O3 | C3 | C4 | C2 | 1.0° | 0.3° |
| O3 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | O3 | C1 | C2 | 1.4° | 0.1° |
| C3 | O3 | C1 | N1 | 179.2° | 180.0° |
| C4 | C2 | C1 | H2 | 180.0° | 179.7° |
| C4 | C2 | C1 | O3 | 0.9° | 0.3° |
| C4 | C2 | C1 | N1 | 179.7° | 179.8° |
| H4 | C4 | C2 | C1 | 179.9° | 180.0° |
| H4 | C4 | C2 | H2 | 0.1° | 0.2° |
| C2 | C1 | O3 | N1 | 179.4° | 179.9° |
| C2 | C1 | N1 | O1 | 5.9° | 179.9° |
| C2 | C1 | N1 | O2 | 174.9° | 0.1° |
| H2 | C2 | C1 | O3 | 179.1° | 180.0° |
| H2 | C2 | C1 | N1 | 0.3° | 0.1° |
| O3 | C1 | N1 | O1 | 173.4° | 0.1° |
| O3 | C1 | N1 | O2 | 5.8° | 179.9° |
| C1 | N1 | O1 | O2 | 179.1° | 180.0° |
