XCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | N9 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.45Å | |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | N9 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.79Å | |
| N6 | S5 | sing | 1.66Å | 1.62Å | |
| O7 | S5 | doub | 1.42Å | 1.48Å | |
| O8 | S5 | doub | 1.42Å | 1.48Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N6 | H61 | sing | 0.97Å | 1.00Å | |
| N6 | H62 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C2 | 115.4° | 118.4° |
| C11 | C10 | N9 | 124.3° | 119.1° |
| C10 | C11 | H11 | 122.3° | 120.8° |
| C11 | C10 | H10 | 117.9° | 120.5° |
| C11 | C2 | C1 | 124.0° | 120.5° |
| C11 | C2 | N3 | 124.8° | 119.1° |
| C2 | C11 | H11 | 122.3° | 120.8° |
| C10 | N9 | C4 | 112.9° | 120.8° |
| N9 | C10 | H10 | 117.8° | 120.4° |
| C1 | C2 | N3 | 111.2° | 120.4° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.4° |
| C2 | N3 | C4 | 113.2° | 120.8° |
| N9 | C4 | N3 | 129.4° | 121.7° |
| N9 | C4 | S5 | 112.8° | 119.1° |
| N3 | C4 | S5 | 117.8° | 119.1° |
| C4 | S5 | N6 | 103.9° | 107.2° |
| C4 | S5 | O7 | 106.7° | 106.4° |
| C4 | S5 | O8 | 109.5° | 106.4° |
| N6 | S5 | O7 | 108.4° | 106.4° |
| N6 | S5 | O8 | 107.0° | 106.4° |
| S5 | N6 | H61 | 109.5° | 120.1° |
| S5 | N6 | H62 | 109.5° | 120.0° |
| O7 | S5 | O8 | 120.2° | 123.2° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H61 | N6 | H62 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C2 | H11 | 180.0° | 179.8° |
| C11 | C10 | N9 | H10 | 180.0° | 179.9° |
| C10 | C11 | C2 | C1 | 178.7° | 180.0° |
| C10 | C11 | C2 | N3 | 3.2° | 0.1° |
| C11 | C10 | N9 | C4 | 0.2° | 0.0° |
| C2 | C11 | C10 | N9 | 2.0° | 0.0° |
| C11 | C2 | C1 | N3 | 178.4° | 179.9° |
| C11 | C2 | N3 | C4 | 1.9° | 0.1° |
| C2 | C11 | C10 | H10 | 178.0° | 179.9° |
| C11 | C2 | C1 | H11C | 178.4° | 90.0° |
| C11 | C2 | C1 | H12C | 58.4° | 150.0° |
| C11 | C2 | C1 | H13C | 61.6° | 30.0° |
| C10 | N9 | C4 | N3 | 1.6° | 0.0° |
| C10 | N9 | C4 | S5 | 178.8° | 180.0° |
| N9 | C10 | C11 | H11 | 178.0° | 179.8° |
| C1 | C2 | N3 | C4 | 179.7° | 179.9° |
| C1 | C2 | C11 | H11 | 1.3° | 0.2° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C2 | N3 | C4 | N9 | 0.7° | 0.1° |
| C2 | N3 | C4 | S5 | 179.8° | 180.0° |
| N3 | C2 | C11 | H11 | 176.8° | 179.7° |
| N3 | C2 | C1 | H11C | 0.0° | 90.0° |
| N3 | C2 | C1 | H12C | 120.0° | 30.0° |
| N3 | C2 | C1 | H13C | 120.0° | 150.0° |
| N9 | C4 | N3 | S5 | 179.6° | 179.9° |
| N9 | C4 | S5 | N6 | 60.9° | 90.0° |
| N9 | C4 | S5 | O7 | 53.5° | 156.5° |
| N9 | C4 | S5 | O8 | 174.9° | 23.6° |
| C4 | N9 | C10 | H10 | 179.8° | 179.9° |
| N3 | C4 | S5 | N6 | 118.7° | 90.0° |
| N3 | C4 | S5 | O7 | 126.9° | 23.6° |
| N3 | C4 | S5 | O8 | 4.8° | 156.5° |
| C4 | S5 | N6 | O7 | 113.2° | 113.5° |
| C4 | S5 | N6 | O8 | 115.7° | 113.5° |
| C4 | S5 | O7 | O8 | 125.3° | 122.9° |
| C4 | S5 | N6 | H61 | 180.0° | 0.0° |
| C4 | S5 | N6 | H62 | 60.0° | 180.0° |
| N6 | S5 | O7 | O8 | 123.3° | 123.0° |
| S5 | N6 | H61 | H62 | 120.0° | 180.0° |
| O7 | S5 | N6 | H61 | 66.8° | 113.5° |
| O7 | S5 | N6 | H62 | 173.2° | 66.5° |
| O8 | S5 | N6 | H61 | 64.2° | 113.5° |
| O8 | S5 | N6 | H62 | 55.8° | 66.5° |
| H11 | C11 | C10 | H10 | 2.0° | 0.3° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
