3D7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.22Å | 1.25Å | |
| C4 | C | sing | 1.41Å | 1.52Å | |
| C4 | N1 | sing | 1.35Å | 1.41Å | |
| C | N | sing | 1.40Å | 1.40Å | |
| C | C1 | doub | 1.37Å | 1.39Å | |
| N1 | C3 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | doub | 1.36Å | 1.40Å | |
| C2 | C1 | sing | 1.41Å | 1.46Å | |
| C2 | C5 | sing | 1.49Å | 1.46Å | |
| C5 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.46Å | 1.48Å | |
| N2 | C6 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C | 124.7° | 119.9° |
| O | C4 | N1 | 117.9° | 119.9° |
| C | C4 | N1 | 117.3° | 120.2° |
| C4 | C | N | 117.7° | 120.4° |
| C4 | C | C1 | 119.5° | 119.3° |
| C4 | N1 | C3 | 122.0° | 120.9° |
| C4 | N1 | H1 | 119.0° | 119.6° |
| N | C | C1 | 122.8° | 120.3° |
| C | N | HN1 | 109.5° | 120.0° |
| C | N | HN2 | 109.5° | 120.0° |
| C | C1 | C2 | 119.9° | 119.1° |
| C | C1 | HA | 120.1° | 120.4° |
| N1 | C3 | C2 | 121.0° | 120.6° |
| C3 | N1 | H1 | 119.0° | 119.5° |
| N1 | C3 | H3 | 119.5° | 119.7° |
| C3 | C2 | C1 | 120.3° | 119.9° |
| C3 | C2 | C5 | 119.9° | 120.1° |
| C2 | C3 | H3 | 119.5° | 119.7° |
| C1 | C2 | C5 | 119.6° | 120.1° |
| C2 | C1 | HA | 120.1° | 120.4° |
| C2 | C5 | C7 | 127.8° | 126.2° |
| C2 | C5 | C6 | 127.5° | 126.2° |
| C7 | C5 | C6 | 104.7° | 107.6° |
| C5 | C7 | N3 | 111.3° | 108.1° |
| C5 | C7 | H7 | 124.4° | 126.0° |
| C5 | C6 | N2 | 106.9° | 107.6° |
| C5 | C6 | H6 | 126.5° | 126.2° |
| C7 | N3 | N2 | 104.9° | 108.5° |
| N3 | C7 | H7 | 124.3° | 125.9° |
| N3 | N2 | C8 | 121.8° | 125.9° |
| N3 | N2 | C6 | 112.1° | 108.1° |
| C8 | N2 | C6 | 126.1° | 125.9° |
| N2 | C8 | H81C | 109.5° | 109.5° |
| N2 | C8 | H82C | 109.5° | 109.4° |
| N2 | C8 | H83C | 109.5° | 109.5° |
| N2 | C6 | H6 | 126.6° | 126.1° |
| HN1 | N | HN2 | 109.5° | 120.0° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C | N1 | 177.3° | 179.7° |
| O | C4 | C | N | 4.5° | 0.0° |
| O | C4 | C | C1 | 175.7° | 180.0° |
| O | C4 | N1 | C3 | 176.2° | 180.0° |
| O | C4 | N1 | H1 | 3.8° | 0.1° |
| C4 | C | N | C1 | 179.8° | 179.9° |
| C | C4 | N1 | C3 | 1.3° | 0.3° |
| C4 | C | C1 | C2 | 0.2° | 0.1° |
| C | C4 | N1 | H1 | 178.7° | 179.6° |
| C4 | C | N | HN1 | 180.0° | 0.1° |
| C4 | C | N | HN2 | 60.0° | 180.0° |
| C4 | C | C1 | HA | 179.8° | 180.0° |
| N1 | C4 | C | N | 178.2° | 179.7° |
| N1 | C4 | C | C1 | 1.6° | 0.3° |
| C4 | N1 | C3 | H1 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 0.5° | 0.0° |
| C4 | N1 | C3 | H3 | 179.5° | 180.0° |
| N | C | C1 | C2 | 179.6° | 180.0° |
| C | N | HN1 | HN2 | 120.0° | 179.9° |
| N | C | C1 | HA | 0.4° | 0.0° |
| C | C1 | C2 | C3 | 1.6° | 0.2° |
| C | C1 | C2 | HA | 180.0° | 180.0° |
| C | C1 | C2 | C5 | 174.3° | 179.9° |
| C1 | C | N | HN1 | 0.2° | 180.0° |
| C1 | C | N | HN2 | 119.8° | 0.1° |
| N1 | C3 | C2 | H3 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 2.0° | 0.2° |
| N1 | C3 | C2 | C5 | 173.9° | 180.0° |
| C3 | C2 | C1 | C5 | 175.9° | 179.8° |
| C3 | C2 | C5 | C7 | 147.3° | 115.0° |
| C3 | C2 | C5 | C6 | 34.4° | 65.4° |
| C2 | C3 | N1 | H1 | 179.5° | 179.9° |
| C3 | C2 | C1 | HA | 178.4° | 179.8° |
| C1 | C2 | C5 | C7 | 36.7° | 65.2° |
| C1 | C2 | C5 | C6 | 141.6° | 114.4° |
| C1 | C2 | C3 | H3 | 178.0° | 179.8° |
| C2 | C5 | C7 | C6 | 178.6° | 179.7° |
| C2 | C5 | C7 | N3 | 178.5° | 180.0° |
| C2 | C5 | C6 | N2 | 178.8° | 179.8° |
| C5 | C2 | C1 | HA | 5.6° | 0.0° |
| C5 | C2 | C3 | H3 | 6.1° | 0.0° |
| C2 | C5 | C7 | H7 | 1.5° | 0.0° |
| C2 | C5 | C6 | H6 | 1.2° | 0.0° |
| C5 | C7 | N3 | H7 | 180.0° | 180.0° |
| C5 | C7 | N3 | N2 | 0.4° | 0.0° |
| C7 | C5 | C6 | N2 | 0.2° | 0.5° |
| C7 | C5 | C6 | H6 | 179.8° | 179.7° |
| C6 | C5 | C7 | N3 | 0.1° | 0.3° |
| C5 | C6 | N2 | N3 | 0.5° | 0.5° |
| C5 | C6 | N2 | C8 | 178.2° | 179.8° |
| C5 | C6 | N2 | H6 | 180.0° | 179.8° |
| C6 | C5 | C7 | H7 | 179.9° | 179.7° |
| C7 | N3 | N2 | C8 | 178.2° | 180.0° |
| C7 | N3 | N2 | C6 | 0.5° | 0.3° |
| N3 | N2 | C8 | C6 | 178.6° | 179.6° |
| N2 | N3 | C7 | H7 | 179.6° | 180.0° |
| N3 | N2 | C6 | H6 | 179.5° | 179.7° |
| N3 | N2 | C8 | H81C | 0.0° | 90.0° |
| N3 | N2 | C8 | H82C | 120.0° | 150.0° |
| N3 | N2 | C8 | H83C | 120.0° | 30.1° |
| C8 | N2 | C6 | H6 | 1.8° | 0.0° |
| N2 | C8 | H81C | H82C | 120.0° | 120.0° |
| N2 | C8 | H81C | H83C | 120.1° | 120.0° |
| N2 | C8 | H82C | H83C | 120.0° | 120.0° |
| C6 | N2 | C8 | H81C | 178.6° | 89.7° |
| C6 | N2 | C8 | H82C | 61.4° | 30.3° |
| C6 | N2 | C8 | H83C | 58.6° | 150.3° |
| H1 | N1 | C3 | H3 | 0.5° | 0.1° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
