AZ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N22 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.45Å | Aromatic |
| C10 | N11 | doub | 1.33Å | 1.36Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | doub | 1.40Å | 1.34Å | Aromatic |
| C9 | CL2 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C2 | N6 | doub | 1.31Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.37Å | |
| C8 | N13 | sing | 1.33Å | 1.27Å | Aromatic |
| C8 | N7 | sing | 1.39Å | 1.38Å | |
| C17 | C15 | sing | 1.51Å | 1.47Å | |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N11 | sing | 1.32Å | 1.30Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.38Å | Aromatic |
| C12 | N14 | sing | 1.39Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | N14 | sing | 1.46Å | 1.45Å | |
| N5 | N6 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | 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 | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 106.0° | 107.9° |
| C3 | C2 | C1 | 132.5° | 125.8° |
| C3 | C2 | N6 | 106.0° | 108.5° |
| C2 | C3 | H3 | 127.0° | 126.1° |
| C3 | C4 | N5 | 109.7° | 107.4° |
| C3 | C4 | N7 | 127.0° | 126.3° |
| C4 | C3 | H3 | 127.0° | 126.0° |
| C20 | C19 | N18 | 122.8° | 119.1° |
| C19 | C20 | C21 | 117.2° | 118.4° |
| C19 | C20 | F23 | 121.3° | 120.8° |
| C20 | C19 | H19 | 118.6° | 120.5° |
| C19 | N18 | C17 | 114.3° | 120.9° |
| N18 | C19 | H19 | 118.6° | 120.4° |
| C20 | C21 | N22 | 122.8° | 119.1° |
| C21 | C20 | F23 | 121.4° | 120.8° |
| C20 | C21 | H21 | 118.6° | 120.5° |
| C21 | N22 | C17 | 114.5° | 120.9° |
| N22 | C21 | H21 | 118.6° | 120.4° |
| C9 | C10 | N11 | 116.5° | 119.2° |
| C10 | C9 | C8 | 119.1° | 118.5° |
| C10 | C9 | CL2 | 115.4° | 120.8° |
| C9 | C10 | H10 | 121.7° | 120.4° |
| C10 | N11 | C12 | 120.3° | 121.0° |
| N11 | C10 | H10 | 121.7° | 120.3° |
| C8 | C9 | CL2 | 125.6° | 120.7° |
| C9 | C8 | N13 | 121.7° | 119.0° |
| C9 | C8 | N7 | 119.6° | 120.5° |
| C1 | C2 | N6 | 121.4° | 125.7° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C2 | N6 | N5 | 112.6° | 108.4° |
| N5 | C4 | N7 | 123.3° | 126.3° |
| C4 | N5 | N6 | 105.7° | 107.9° |
| C4 | N5 | H5 | 127.2° | 126.1° |
| C4 | N7 | C8 | 131.4° | 120.0° |
| C4 | N7 | H7 | 114.3° | 120.0° |
| N13 | C8 | N7 | 118.8° | 120.5° |
| C8 | N13 | C12 | 120.4° | 120.6° |
| C8 | N7 | H7 | 114.3° | 120.0° |
| C15 | C17 | N18 | 115.2° | 119.1° |
| C15 | C17 | N22 | 116.5° | 119.1° |
| C17 | C15 | C16 | 104.6° | 109.5° |
| C17 | C15 | N14 | 109.7° | 109.5° |
| C17 | C15 | H15 | 112.7° | 109.5° |
| N18 | C17 | N22 | 128.3° | 121.8° |
| N11 | C12 | N13 | 122.1° | 121.7° |
| N11 | C12 | N14 | 116.7° | 119.2° |
| N13 | C12 | N14 | 121.3° | 119.1° |
| C12 | N14 | C15 | 124.6° | 120.0° |
| C12 | N14 | H14 | 104.7° | 120.0° |
| C16 | C15 | N14 | 110.1° | 109.5° |
| C16 | C15 | H15 | 112.3° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| N14 | C15 | H15 | 107.4° | 109.5° |
| C15 | N14 | H14 | 104.7° | 120.0° |
| N6 | N5 | H5 | 127.2° | 126.1° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C3 | C2 | C1 | N6 | 179.5° | 180.0° |
| C2 | C3 | C4 | N5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N7 | 179.6° | 180.0° |
| C3 | C2 | N6 | N5 | 0.0° | 0.0° |
| C3 | C2 | C1 | H11C | 9.2° | 90.0° |
| C3 | C2 | C1 | H12C | 129.2° | 150.0° |
| C3 | C2 | C1 | H13C | 110.8° | 30.0° |
| C4 | C3 | C2 | C1 | 179.6° | 180.0° |
| C4 | C3 | C2 | N6 | 0.1° | 0.0° |
| C3 | C4 | N5 | N7 | 179.4° | 179.9° |
| C3 | C4 | N7 | C8 | 2.3° | 0.0° |
| C3 | C4 | N5 | N6 | 0.3° | 0.0° |
| C3 | C4 | N5 | H5 | 179.8° | 179.9° |
| C3 | C4 | N7 | H7 | 177.8° | 180.0° |
| C20 | C19 | N18 | H19 | 180.0° | 179.7° |
| C19 | C20 | C21 | F23 | 179.2° | 179.9° |
| C19 | C20 | C21 | N22 | 0.4° | 0.1° |
| C20 | C19 | N18 | C17 | 0.4° | 0.1° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| N18 | C19 | C20 | C21 | 0.4° | 0.1° |
| N18 | C19 | C20 | F23 | 179.6° | 180.0° |
| C19 | N18 | C17 | C15 | 179.7° | 180.0° |
| C19 | N18 | C17 | N22 | 0.4° | 0.1° |
| C20 | C21 | N22 | H21 | 180.0° | 180.0° |
| C20 | C21 | N22 | C17 | 0.4° | 0.1° |
| C21 | C20 | C19 | H19 | 179.6° | 179.8° |
| N22 | C21 | C20 | F23 | 179.6° | 180.0° |
| C21 | N22 | C17 | C15 | 179.7° | 180.0° |
| C21 | N22 | C17 | N18 | 0.4° | 0.1° |
| C9 | C10 | N11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | CL2 | 179.2° | 180.0° |
| C10 | C9 | C8 | N13 | 0.1° | 0.0° |
| C10 | C9 | C8 | N7 | 179.7° | 180.0° |
| C9 | C10 | N11 | C12 | 0.6° | 0.1° |
| N11 | C10 | C9 | C8 | 0.6° | 0.0° |
| N11 | C10 | C9 | CL2 | 178.7° | 180.0° |
| C10 | N11 | C12 | N13 | 0.1° | 0.1° |
| C10 | N11 | C12 | N14 | 178.7° | 180.0° |
| F23 | C20 | C19 | H19 | 0.4° | 0.3° |
| F23 | C20 | C21 | H21 | 0.4° | 0.1° |
| C9 | C8 | N7 | C4 | 179.3° | 180.0° |
| C9 | C8 | N13 | N7 | 179.7° | 180.0° |
| C9 | C8 | N13 | C12 | 0.5° | 0.0° |
| C8 | C9 | C10 | H10 | 179.4° | 179.7° |
| C9 | C8 | N7 | H7 | 0.7° | 0.0° |
| CL2 | C9 | C8 | N13 | 179.2° | 180.0° |
| CL2 | C9 | C8 | N7 | 0.5° | 0.0° |
| CL2 | C9 | C10 | H10 | 1.3° | 0.3° |
| C1 | C2 | N6 | N5 | 179.5° | 180.0° |
| C1 | C2 | C3 | H3 | 0.4° | 0.3° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 119.9° |
| C2 | N6 | N5 | C4 | 0.2° | 0.0° |
| N6 | C2 | C3 | H3 | 179.9° | 179.7° |
| N6 | C2 | C1 | H11C | 170.2° | 90.0° |
| N6 | C2 | C1 | H12C | 50.2° | 30.0° |
| N6 | C2 | C1 | H13C | 69.8° | 150.0° |
| C2 | N6 | N5 | H5 | 179.8° | 180.0° |
| N5 | C4 | N7 | C8 | 177.0° | 179.9° |
| C4 | N5 | N6 | H5 | 180.0° | 180.0° |
| N5 | C4 | C3 | H3 | 179.8° | 179.7° |
| N5 | C4 | N7 | H7 | 3.0° | 0.1° |
| C4 | N7 | C8 | N13 | 1.0° | 0.0° |
| C4 | N7 | C8 | H7 | 180.0° | 180.0° |
| N7 | C4 | N5 | N6 | 179.6° | 179.9° |
| N7 | C4 | C3 | H3 | 0.4° | 0.2° |
| N7 | C4 | N5 | H5 | 0.4° | 0.0° |
| C8 | N13 | C12 | N11 | 0.5° | 0.0° |
| C8 | N13 | C12 | N14 | 179.2° | 180.0° |
| N13 | C8 | N7 | H7 | 179.0° | 180.0° |
| N7 | C8 | N13 | C12 | 179.2° | 180.0° |
| C15 | C17 | N18 | N22 | 179.9° | 179.9° |
| C17 | C15 | N14 | C12 | 76.8° | 155.0° |
| C17 | C15 | C16 | N14 | 117.8° | 120.0° |
| C17 | C15 | C16 | H15 | 122.5° | 120.0° |
| C17 | C15 | N14 | H15 | 122.8° | 120.0° |
| C17 | C15 | N14 | H14 | 163.2° | 25.0° |
| C17 | C15 | C16 | H161 | 95.2° | 60.0° |
| C17 | C15 | C16 | H162 | 24.8° | 60.0° |
| C17 | C15 | C16 | H163 | 144.7° | 180.0° |
| N18 | C17 | C15 | C16 | 91.8° | 105.0° |
| N18 | C17 | C15 | N14 | 150.1° | 135.0° |
| C17 | N18 | C19 | H19 | 179.6° | 179.8° |
| N18 | C17 | C15 | H15 | 30.5° | 15.1° |
| N22 | C17 | C15 | C16 | 88.1° | 74.9° |
| N22 | C17 | C15 | N14 | 30.0° | 45.1° |
| C17 | N22 | C21 | H21 | 179.6° | 180.0° |
| N22 | C17 | C15 | H15 | 149.6° | 165.0° |
| N11 | C12 | N13 | N14 | 178.7° | 180.0° |
| N11 | C12 | N14 | C15 | 178.0° | 0.0° |
| C12 | N11 | C10 | H10 | 179.4° | 179.7° |
| N11 | C12 | N14 | H14 | 58.0° | 180.0° |
| N13 | C12 | N14 | C15 | 0.7° | 180.0° |
| N13 | C12 | N14 | H14 | 120.7° | 0.0° |
| C12 | N14 | C15 | C16 | 168.5° | 85.0° |
| C12 | N14 | C15 | H14 | 120.0° | 180.0° |
| C12 | N14 | C15 | H15 | 46.0° | 35.0° |
| C16 | C15 | N14 | H15 | 122.6° | 120.0° |
| C16 | C15 | N14 | H14 | 48.6° | 95.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| N14 | C15 | C16 | H161 | 22.6° | 60.0° |
| N14 | C15 | C16 | H162 | 142.6° | 180.0° |
| N14 | C15 | C16 | H163 | 97.4° | 60.0° |
| H11C | C1 | H12C | H13C | 119.9° | 120.1° |
| H15 | C15 | N14 | H14 | 74.0° | 145.0° |
| H15 | C15 | C16 | H161 | 142.2° | NaN° |
| H15 | C15 | C16 | H162 | 97.8° | 60.0° |
| H15 | C15 | C16 | H163 | 22.2° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
