ZZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C2 | sing | 1.38Å | 1.35Å | |
| C2 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C8 | sing | 1.51Å | 1.51Å | |
| C3 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.70Å | |
| S1 | C6 | sing | 1.81Å | 1.76Å | |
| N5 | H51N | sing | 0.97Å | 1.00Å | |
| N5 | H52N | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| 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) |
| N5 | C2 | N4 | 120.0° | 120.0° |
| N5 | C2 | N1 | 120.0° | 120.0° |
| C2 | N5 | H51N | 109.5° | 120.0° |
| C2 | N5 | H52N | 109.5° | 120.0° |
| N4 | C2 | N1 | 120.0° | 119.9° |
| C2 | N4 | C4 | 120.0° | 119.8° |
| C2 | N1 | C3 | 120.0° | 120.1° |
| N4 | C4 | N3 | 120.0° | 119.9° |
| N4 | C4 | S1 | 120.0° | 120.0° |
| N1 | C3 | C8 | 120.0° | 119.9° |
| N1 | C3 | N3 | 120.0° | 120.1° |
| C8 | C3 | N3 | 120.0° | 120.0° |
| C3 | C8 | H81C | 109.5° | 109.5° |
| C3 | C8 | H82C | 109.5° | 109.5° |
| C3 | C8 | H83C | 109.5° | 109.5° |
| C3 | N3 | C4 | 120.0° | 120.1° |
| N3 | C4 | S1 | 120.0° | 120.1° |
| C4 | S1 | C6 | 109.5° | 100.0° |
| S1 | C6 | H61C | 109.5° | 109.5° |
| S1 | C6 | H62C | 109.5° | 109.5° |
| S1 | C6 | H63C | 109.4° | 109.4° |
| H51N | N5 | H52N | 109.5° | 120.0° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.4° | 109.4° |
| H82C | C8 | H83C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C2 | N4 | N1 | 179.9° | 179.7° |
| N5 | C2 | N4 | C4 | 180.0° | 180.0° |
| N5 | C2 | N1 | C3 | 180.0° | 180.0° |
| C2 | N5 | H51N | H52N | 120.0° | 179.7° |
| N4 | C2 | N1 | C3 | 0.0° | 0.2° |
| C2 | N4 | C4 | N3 | 0.0° | 0.0° |
| C2 | N4 | C4 | S1 | 180.0° | 180.0° |
| N4 | C2 | N5 | H51N | 19.0° | 0.0° |
| N4 | C2 | N5 | H52N | 139.0° | 179.7° |
| N1 | C2 | N4 | C4 | 0.0° | 0.2° |
| C2 | N1 | C3 | C8 | 180.0° | 180.0° |
| C2 | N1 | C3 | N3 | 0.0° | 0.0° |
| N1 | C2 | N5 | H51N | 161.1° | 179.7° |
| N1 | C2 | N5 | H52N | 41.1° | 0.6° |
| N4 | C4 | N3 | C3 | 0.0° | 0.3° |
| N4 | C4 | N3 | S1 | 180.0° | 180.0° |
| N4 | C4 | S1 | C6 | 145.0° | 0.0° |
| N1 | C3 | C8 | N3 | 180.0° | 180.0° |
| N1 | C3 | N3 | C4 | 0.0° | 0.3° |
| N1 | C3 | C8 | H81C | 25.2° | 90.0° |
| N1 | C3 | C8 | H82C | 94.8° | 150.0° |
| N1 | C3 | C8 | H83C | 145.1° | 30.0° |
| C8 | C3 | N3 | C4 | 180.0° | 179.8° |
| C3 | C8 | H81C | H82C | 120.0° | 120.0° |
| C3 | C8 | H81C | H83C | 120.0° | 120.0° |
| C3 | C8 | H82C | H83C | 120.0° | 120.0° |
| C3 | N3 | C4 | S1 | 180.0° | 179.7° |
| N3 | C3 | C8 | H81C | 154.8° | 90.0° |
| N3 | C3 | C8 | H82C | 85.2° | 30.0° |
| N3 | C3 | C8 | H83C | 34.9° | 150.0° |
| N3 | C4 | S1 | C6 | 35.0° | 180.0° |
| C4 | S1 | C6 | H61C | 38.9° | 60.0° |
| C4 | S1 | C6 | H62C | 81.1° | 60.0° |
| C4 | S1 | C6 | H63C | 158.8° | 180.0° |
| S1 | C6 | H61C | H62C | 120.0° | 120.0° |
| S1 | C6 | H61C | H63C | 120.0° | 120.0° |
| S1 | C6 | H62C | H63C | 120.0° | 120.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
