A1AZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C23 | sing | 1.35Å | 1.37Å | |
| C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.48Å | 1.53Å | |
| C18 | N17 | sing | 1.35Å | 1.48Å | |
| C18 | O19 | doub | 1.22Å | 1.19Å | |
| N17 | C13 | sing | 1.40Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C03 | sing | 1.48Å | 1.52Å | |
| C03 | S04 | sing | 1.76Å | 1.60Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.43Å | Aromatic |
| S04 | C05 | sing | 1.71Å | 1.64Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | N06 | sing | 1.32Å | 1.48Å | Aromatic |
| C05 | N06 | doub | 1.30Å | 1.40Å | Aromatic |
| C05 | N07 | sing | 1.39Å | 1.44Å | |
| N07 | C08 | sing | 1.38Å | 1.24Å | |
| N10 | C08 | doub | 1.30Å | 1.49Å | |
| C08 | N09 | sing | 1.37Å | 1.46Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C25 | H12 | sing | 1.08Å | 1.08Å | |
| N07 | H13 | sing | 0.97Å | 1.00Å | |
| N09 | H14 | sing | 0.97Å | 1.00Å | |
| N09 | H15 | sing | 0.97Å | 1.00Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C23 | C22 | 120.3° | 119.9° |
| F26 | C23 | C24 | 119.5° | 119.9° |
| C22 | C23 | C24 | 120.2° | 120.2° |
| C23 | C22 | C21 | 119.6° | 120.1° |
| C23 | C22 | H10 | 120.2° | 119.9° |
| C23 | C24 | C25 | 120.4° | 120.1° |
| C23 | C24 | H11 | 119.8° | 119.9° |
| C22 | C21 | C20 | 119.8° | 119.9° |
| C22 | C21 | H9 | 120.1° | 120.0° |
| C21 | C22 | H10 | 120.2° | 120.0° |
| C24 | C25 | C20 | 119.3° | 119.9° |
| C25 | C24 | H11 | 119.8° | 120.0° |
| C24 | C25 | H12 | 120.4° | 120.0° |
| C21 | C20 | C25 | 120.6° | 119.7° |
| C21 | C20 | C18 | 120.0° | 120.1° |
| C20 | C21 | H9 | 120.1° | 120.1° |
| C25 | C20 | C18 | 119.4° | 120.1° |
| C20 | C25 | H12 | 120.3° | 120.1° |
| C20 | C18 | N17 | 119.4° | 120.0° |
| C20 | C18 | O19 | 120.1° | 120.0° |
| N17 | C18 | O19 | 120.5° | 120.0° |
| C18 | N17 | C13 | 117.9° | 120.0° |
| C18 | N17 | H16 | 121.0° | 120.0° |
| N17 | C13 | C14 | 120.1° | 120.0° |
| N17 | C13 | C12 | 119.4° | 120.0° |
| C13 | N17 | H16 | 121.1° | 120.0° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H6 | 120.0° | 119.9° |
| C13 | C12 | C11 | 119.4° | 119.8° |
| C13 | C12 | H2 | 120.3° | 120.2° |
| C14 | C15 | C16 | 119.6° | 120.2° |
| C15 | C14 | H6 | 120.0° | 119.9° |
| C14 | C15 | H7 | 120.2° | 119.9° |
| C12 | C11 | C16 | 120.5° | 119.7° |
| C12 | C11 | C03 | 119.2° | 120.1° |
| C11 | C12 | H2 | 120.3° | 120.1° |
| C15 | C16 | C11 | 120.0° | 120.0° |
| C16 | C15 | H7 | 120.2° | 119.9° |
| C15 | C16 | H8 | 120.0° | 120.0° |
| C16 | C11 | C03 | 120.2° | 120.1° |
| C11 | C16 | H8 | 120.0° | 120.0° |
| C11 | C03 | S04 | 123.4° | 126.0° |
| C11 | C03 | C02 | 126.4° | 126.0° |
| S04 | C03 | C02 | 110.3° | 107.9° |
| C03 | S04 | C05 | 99.5° | 90.4° |
| C03 | C02 | C01 | 126.1° | 122.8° |
| C03 | C02 | N06 | 109.4° | 114.3° |
| S04 | C05 | N06 | 109.4° | 110.3° |
| S04 | C05 | N07 | 124.1° | 124.9° |
| C01 | C02 | N06 | 124.4° | 122.9° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.4° | 109.5° |
| C02 | C01 | H5 | 109.4° | 109.4° |
| C02 | N06 | C05 | 111.4° | 117.1° |
| N06 | C05 | N07 | 126.5° | 124.8° |
| C05 | N07 | C08 | 125.3° | 120.0° |
| C05 | N07 | H13 | 117.4° | 119.9° |
| N07 | C08 | N10 | 123.0° | 120.0° |
| N07 | C08 | N09 | 117.9° | 120.0° |
| C08 | N07 | H13 | 117.3° | 120.1° |
| N10 | C08 | N09 | 119.1° | 120.0° |
| C08 | N10 | H1 | 112.0° | 120.0° |
| C08 | N09 | H14 | 120.0° | 120.0° |
| C08 | N09 | H15 | 120.0° | 120.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H14 | N09 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C23 | C22 | C24 | 179.9° | 180.0° |
| F26 | C23 | C22 | C21 | 179.8° | 180.0° |
| F26 | C23 | C24 | C25 | 179.9° | 179.8° |
| F26 | C23 | C22 | H10 | 0.1° | 0.0° |
| F26 | C23 | C24 | H11 | 0.1° | 0.0° |
| C23 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.3° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H9 | 179.8° | 179.9° |
| C22 | C23 | C24 | H11 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | H11 | 180.0° | 179.8° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C24 | C23 | C22 | H10 | 180.0° | 180.0° |
| C23 | C24 | C25 | H12 | 179.9° | 180.0° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.4° | 0.2° |
| C22 | C21 | C20 | C18 | 180.0° | 180.0° |
| C24 | C25 | C20 | C21 | 0.3° | 0.5° |
| C24 | C25 | C20 | H12 | 180.0° | 179.5° |
| C24 | C25 | C20 | C18 | 179.9° | 179.8° |
| C21 | C20 | C25 | C18 | 179.6° | 179.8° |
| C21 | C20 | C18 | N17 | 20.9° | 180.0° |
| C21 | C20 | C18 | O19 | 159.7° | 0.0° |
| C20 | C21 | C22 | H10 | 179.8° | 180.0° |
| C21 | C20 | C25 | H12 | 179.7° | 180.0° |
| C25 | C20 | C18 | N17 | 159.5° | 0.3° |
| C25 | C20 | C18 | O19 | 19.9° | 179.8° |
| C25 | C20 | C21 | H9 | 179.6° | 179.8° |
| C20 | C25 | C24 | H11 | 179.9° | 179.7° |
| C20 | C18 | N17 | O19 | 179.4° | 180.0° |
| C20 | C18 | N17 | C13 | 179.9° | 175.6° |
| C18 | C20 | C21 | H9 | 0.0° | 0.1° |
| C18 | C20 | C25 | H12 | 0.1° | 0.3° |
| C20 | C18 | N17 | H16 | 0.1° | 4.4° |
| C18 | N17 | C13 | H16 | 180.0° | 180.0° |
| C18 | N17 | C13 | C14 | 85.5° | 144.8° |
| C18 | N17 | C13 | C12 | 93.7° | 35.1° |
| O19 | C18 | N17 | C13 | 0.5° | 4.4° |
| O19 | C18 | N17 | H16 | 179.6° | 175.6° |
| N17 | C13 | C14 | C12 | 179.2° | 180.0° |
| N17 | C13 | C14 | C15 | 179.6° | 180.0° |
| N17 | C13 | C12 | C11 | 179.7° | 180.0° |
| N17 | C13 | C12 | H2 | 0.3° | 0.4° |
| N17 | C13 | C14 | H6 | 0.4° | 0.0° |
| C13 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C13 | C12 | H2 | 178.9° | 179.7° |
| C13 | C14 | C15 | H7 | 179.8° | 179.9° |
| C14 | C13 | N17 | H16 | 94.5° | 35.2° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | H2 | 180.0° | 179.6° |
| C13 | C12 | C11 | C16 | 1.6° | 0.3° |
| C13 | C12 | C11 | C03 | 179.8° | 179.7° |
| C12 | C13 | C14 | H6 | 179.6° | 180.0° |
| C12 | C13 | N17 | H16 | 86.3° | 144.8° |
| C14 | C15 | C16 | H7 | 180.0° | 179.8° |
| C14 | C15 | C16 | C11 | 0.7° | 0.5° |
| C14 | C15 | C16 | H8 | 179.3° | 180.0° |
| C12 | C11 | C16 | C15 | 1.4° | 0.6° |
| C12 | C11 | C16 | C03 | 178.2° | 180.0° |
| C12 | C11 | C03 | S04 | 59.1° | 49.6° |
| C12 | C11 | C03 | C02 | 122.0° | 130.5° |
| C12 | C11 | C16 | H8 | 178.6° | 180.0° |
| C15 | C16 | C11 | H8 | 180.0° | 179.5° |
| C15 | C16 | C11 | C03 | 179.5° | 179.5° |
| C16 | C15 | C14 | H6 | 179.8° | 179.8° |
| C16 | C11 | C03 | S04 | 119.1° | 130.4° |
| C16 | C11 | C03 | C02 | 59.8° | 49.5° |
| C16 | C11 | C12 | H2 | 178.5° | 179.9° |
| C11 | C16 | C15 | H7 | 179.3° | 179.7° |
| C11 | C03 | S04 | C02 | 179.1° | 180.0° |
| C11 | C03 | S04 | C05 | 179.7° | 179.8° |
| C11 | C03 | C02 | C01 | 1.2° | 0.0° |
| C11 | C03 | C02 | N06 | 179.4° | 179.7° |
| C03 | C11 | C12 | H2 | 0.3° | 0.1° |
| C03 | C11 | C16 | H8 | 0.4° | 0.0° |
| S04 | C03 | C02 | C01 | 179.8° | 180.0° |
| S04 | C03 | C02 | N06 | 0.4° | 0.2° |
| C03 | S04 | C05 | N06 | 0.7° | 0.0° |
| C03 | S04 | C05 | N07 | 179.1° | 179.9° |
| C02 | C03 | S04 | C05 | 0.6° | 0.1° |
| C03 | C02 | C01 | N06 | 179.3° | 179.7° |
| C03 | C02 | N06 | C05 | 0.1° | 0.2° |
| C03 | C02 | C01 | H3 | 179.3° | 94.7° |
| C03 | C02 | C01 | H4 | 59.3° | 25.3° |
| C03 | C02 | C01 | H5 | 60.7° | 145.3° |
| S04 | C05 | N06 | C02 | 0.5° | 0.1° |
| S04 | C05 | N06 | N07 | 178.4° | 179.9° |
| S04 | C05 | N07 | C08 | 147.2° | 179.9° |
| S04 | C05 | N07 | H13 | 32.8° | 0.1° |
| C01 | C02 | N06 | C05 | 179.3° | 180.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | N06 | C05 | N07 | 178.9° | 180.0° |
| N06 | C02 | C01 | H3 | 0.0° | 85.0° |
| N06 | C02 | C01 | H4 | 120.0° | 154.9° |
| N06 | C02 | C01 | H5 | 120.0° | 35.0° |
| N06 | C05 | N07 | C08 | 34.6° | 0.0° |
| N06 | C05 | N07 | H13 | 145.4° | 180.0° |
| C05 | N07 | C08 | H13 | 180.0° | 180.0° |
| C05 | N07 | C08 | N10 | 0.7° | 0.1° |
| C05 | N07 | C08 | N09 | 179.5° | 180.0° |
| N07 | C08 | N10 | N09 | 179.8° | 179.9° |
| N07 | C08 | N10 | H1 | 179.8° | 180.0° |
| N07 | C08 | N09 | H14 | 179.9° | 180.0° |
| N07 | C08 | N09 | H15 | 0.2° | 0.0° |
| N10 | C08 | N07 | H13 | 179.3° | 179.9° |
| N10 | C08 | N09 | H14 | 0.0° | 0.1° |
| N10 | C08 | N09 | H15 | 180.0° | 179.9° |
| N09 | C08 | N10 | H1 | 0.0° | 0.1° |
| N09 | C08 | N07 | H13 | 0.5° | 0.0° |
| C08 | N09 | H14 | H15 | 179.9° | 179.9° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C14 | C15 | H7 | 0.2° | 0.1° |
| H7 | C15 | C16 | H8 | 0.7° | 0.2° |
| H9 | C21 | C22 | H10 | 0.2° | 0.0° |
| H11 | C24 | C25 | H12 | 0.1° | 0.2° |
