XAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C2 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | N12 | doub | 1.31Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.41Å | |
| C4 | N6 | sing | 1.36Å | 1.35Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.42Å | Aromatic |
| N6 | C11 | sing | 1.37Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.28Å | Aromatic |
| C8 | N9 | sing | 1.40Å | 1.42Å | |
| C8 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.44Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| N9 | H91N | sing | 0.97Å | 1.00Å | |
| N9 | H92N | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.3° | 119.9° |
| C1 | C2 | N12 | 126.4° | 119.8° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | N12 | 115.3° | 120.3° |
| C2 | C3 | C4 | 120.7° | 119.4° |
| C2 | C3 | H3 | 119.7° | 120.3° |
| C2 | N12 | C11 | 124.1° | 120.8° |
| C3 | C4 | C5 | 116.6° | 120.4° |
| C3 | C4 | N6 | 125.0° | 119.2° |
| C4 | C3 | H3 | 119.6° | 120.3° |
| C5 | C4 | N6 | 118.4° | 120.4° |
| C4 | C5 | H51C | 109.5° | 109.5° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C5 | H53C | 109.4° | 109.5° |
| C4 | N6 | N7 | 135.6° | 132.5° |
| C4 | N6 | C11 | 118.5° | 119.8° |
| N7 | N6 | C11 | 105.9° | 107.8° |
| N6 | N7 | C8 | 111.1° | 108.8° |
| N6 | C11 | C10 | 106.2° | 107.0° |
| N6 | C11 | N12 | 116.4° | 120.5° |
| N7 | C8 | N9 | 120.2° | 125.6° |
| N7 | C8 | C10 | 109.0° | 108.9° |
| N9 | C8 | C10 | 130.8° | 125.6° |
| C8 | N9 | H91N | 109.5° | 120.0° |
| C8 | N9 | H92N | 109.5° | 120.0° |
| C8 | C10 | C11 | 107.9° | 107.6° |
| C8 | C10 | H10 | 126.0° | 126.3° |
| C10 | C11 | N12 | 137.4° | 132.5° |
| C11 | C10 | H10 | 126.1° | 126.2° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.5° |
| H51C | C5 | H53C | 109.4° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.4° |
| H91N | N9 | H92N | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N12 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | N12 | C11 | 179.5° | 179.7° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.9° | 180.0° |
| C2 | C3 | C4 | N6 | 0.3° | 0.0° |
| C3 | C2 | N12 | C11 | 0.3° | 0.6° |
| C3 | C2 | C1 | H11C | 179.8° | 90.0° |
| C3 | C2 | C1 | H12C | 59.9° | 150.0° |
| C3 | C2 | C1 | H13C | 60.1° | 29.9° |
| N12 | C2 | C3 | C4 | 0.2° | 0.3° |
| C2 | N12 | C11 | N6 | 0.1° | 0.6° |
| C2 | N12 | C11 | C10 | 179.2° | 179.8° |
| N12 | C2 | C1 | H11C | 0.0° | 90.3° |
| N12 | C2 | C1 | H12C | 120.0° | 29.7° |
| N12 | C2 | C1 | H13C | 120.0° | 149.8° |
| N12 | C2 | C3 | H3 | 179.8° | 179.8° |
| C3 | C4 | C5 | N6 | 179.3° | 180.0° |
| C3 | C4 | N6 | N7 | 179.6° | 180.0° |
| C3 | C4 | N6 | C11 | 0.8° | 0.0° |
| C3 | C4 | C5 | H51C | 90.3° | 0.0° |
| C3 | C4 | C5 | H52C | 149.7° | 120.0° |
| C3 | C4 | C5 | H53C | 29.6° | 120.1° |
| C5 | C4 | N6 | N7 | 1.1° | 0.0° |
| C5 | C4 | N6 | C11 | 178.5° | 180.0° |
| C5 | C4 | C3 | H3 | 1.1° | 0.1° |
| C4 | C5 | H51C | H52C | 120.0° | 120.1° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| C4 | N6 | N7 | C11 | 179.7° | 180.0° |
| C4 | N6 | N7 | C8 | 179.1° | 180.0° |
| C4 | N6 | C11 | C10 | 178.9° | 180.0° |
| C4 | N6 | C11 | N12 | 0.6° | 0.3° |
| N6 | C4 | C3 | H3 | 179.7° | 179.9° |
| N6 | C4 | C5 | H51C | 90.3° | 180.0° |
| N6 | C4 | C5 | H52C | 29.7° | 59.9° |
| N6 | C4 | C5 | H53C | 149.7° | 60.0° |
| N6 | N7 | C8 | N9 | 179.4° | 179.9° |
| N6 | N7 | C8 | C10 | 0.0° | 0.0° |
| N7 | N6 | C11 | C10 | 0.9° | 0.0° |
| N7 | N6 | C11 | N12 | 179.7° | 179.7° |
| C11 | N6 | N7 | C8 | 0.5° | 0.0° |
| N6 | C11 | C10 | C8 | 0.9° | 0.0° |
| N6 | C11 | C10 | N12 | 179.3° | 179.7° |
| N6 | C11 | C10 | H10 | 179.1° | 180.0° |
| N7 | C8 | N9 | C10 | 179.2° | 179.9° |
| N7 | C8 | C10 | C11 | 0.6° | 0.0° |
| N7 | C8 | N9 | H91N | 0.0° | 0.1° |
| N7 | C8 | N9 | H92N | 120.0° | 179.9° |
| N7 | C8 | C10 | H10 | 179.4° | 180.0° |
| N9 | C8 | C10 | C11 | 179.8° | 179.9° |
| C8 | N9 | H91N | H92N | 120.0° | 180.0° |
| N9 | C8 | C10 | H10 | 0.2° | 0.1° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | N12 | 179.8° | 179.7° |
| C10 | C8 | N9 | H91N | 179.2° | 180.0° |
| C10 | C8 | N9 | H92N | 60.8° | 0.1° |
| N12 | C11 | C10 | H10 | 0.2° | 0.3° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H51C | C5 | H52C | H53C | 119.9° | 120.0° |
