A1JZB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N6 | sing | 1.47Å | 1.46Å | |
| N6 | C7 | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | N9 | sing | 1.34Å | 1.36Å | Aromatic |
| N9 | N10 | doub | 1.29Å | 1.31Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C4 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.37Å | |
| O17 | C18 | sing | 1.36Å | 1.38Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.47Å | 1.47Å | |
| C22 | O23 | doub | 1.21Å | 1.21Å | |
| C21 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | F26 | sing | 1.35Å | 1.35Å | |
| C16 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | N6 | sing | 1.29Å | 1.34Å | Aromatic |
| C13 | C11 | sing | 1.53Å | 1.49Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.2° | 120.1° |
| O1 | C2 | C16 | 120.0° | 120.1° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C16 | 119.7° | 119.8° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C3 | C4 | C14 | 118.9° | 120.1° |
| C4 | C3 | H3 | 119.7° | 119.9° |
| C4 | C5 | N6 | 111.0° | 109.5° |
| C5 | C4 | C14 | 121.2° | 120.0° |
| C4 | C5 | H5A | 109.0° | 109.5° |
| C4 | C5 | H5B | 109.1° | 109.5° |
| C5 | N6 | C7 | 129.1° | 125.9° |
| C5 | N6 | N10 | 119.9° | 125.9° |
| N6 | C5 | H5A | 109.1° | 109.5° |
| N6 | C5 | H5B | 109.1° | 109.4° |
| N6 | C7 | C8 | 105.0° | 106.2° |
| C7 | N6 | N10 | 110.9° | 108.3° |
| N6 | C7 | H7 | 127.5° | 126.9° |
| C7 | C8 | N9 | 107.9° | 106.5° |
| C7 | C8 | C11 | 132.0° | 126.8° |
| C8 | C7 | H7 | 127.5° | 126.9° |
| C8 | N9 | N10 | 109.2° | 108.9° |
| N9 | C8 | C11 | 120.0° | 126.7° |
| N9 | N10 | N6 | 107.0° | 110.2° |
| C8 | C11 | C12 | 119.6° | 117.5° |
| C8 | C11 | C13 | 119.6° | 117.5° |
| C8 | C11 | H11 | 115.6° | 115.6° |
| C11 | C12 | C13 | 60.0° | 60.0° |
| C12 | C11 | C13 | 60.1° | 60.0° |
| C12 | C11 | H11 | 115.3° | 117.5° |
| C11 | C12 | H12A | 120.0° | 117.5° |
| C11 | C12 | H12B | 120.0° | 117.5° |
| C12 | C13 | C11 | 59.9° | 60.0° |
| C12 | C13 | H13A | 120.0° | 117.5° |
| C12 | C13 | H13B | 120.0° | 117.5° |
| C13 | C12 | H12A | 120.0° | 117.5° |
| C13 | C12 | H12B | 120.0° | 117.6° |
| C4 | C14 | C15 | 121.2° | 120.1° |
| C4 | C14 | H14 | 119.4° | 119.9° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| C15 | C16 | O17 | 123.4° | 120.0° |
| C15 | C16 | C2 | 120.2° | 119.9° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C16 | O17 | C18 | 119.8° | 118.0° |
| O17 | C16 | C2 | 116.4° | 120.1° |
| O17 | C18 | C19 | 122.6° | 119.9° |
| O17 | C18 | C25 | 118.0° | 119.9° |
| C18 | C19 | C20 | 119.5° | 120.1° |
| C19 | C18 | C25 | 118.8° | 120.2° |
| C18 | C19 | H19 | 120.2° | 119.9° |
| C19 | C20 | C21 | 121.2° | 120.0° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C20 | C21 | C22 | 120.7° | 120.1° |
| C20 | C21 | C24 | 118.9° | 119.8° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| C21 | C22 | O23 | 124.2° | 120.0° |
| C22 | C21 | C24 | 120.4° | 120.1° |
| C21 | C22 | H22 | 117.9° | 120.0° |
| O23 | C22 | H22 | 117.9° | 120.1° |
| C21 | C24 | C25 | 119.0° | 119.9° |
| C21 | C24 | H24 | 120.5° | 120.0° |
| C24 | C25 | F26 | 119.4° | 119.9° |
| C24 | C25 | C18 | 122.6° | 120.1° |
| C25 | C24 | H24 | 120.5° | 120.1° |
| F26 | C25 | C18 | 118.0° | 120.0° |
| C11 | C13 | H13A | 120.0° | 117.5° |
| C11 | C13 | H13B | 120.0° | 117.5° |
| C13 | C11 | H11 | 115.3° | 117.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 115.5° |
| H12A | C12 | H12B | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C16 | 176.2° | 180.0° |
| O1 | C2 | C3 | C4 | 175.9° | 180.0° |
| O1 | C2 | C16 | C15 | 175.5° | 179.7° |
| O1 | C2 | C16 | O17 | 5.9° | 0.3° |
| O1 | C2 | C3 | H3 | 4.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 175.4° | 180.0° |
| C2 | C3 | C4 | C14 | 0.4° | 0.3° |
| C3 | C2 | C16 | C15 | 0.6° | 0.3° |
| C3 | C2 | C16 | O17 | 177.9° | 179.8° |
| C3 | C2 | O1 | H1 | 180.0° | 89.9° |
| C3 | C4 | C5 | C14 | 175.8° | 179.7° |
| C3 | C4 | C5 | N6 | 109.6° | 89.7° |
| C3 | C4 | C14 | C15 | 0.8° | 0.3° |
| C4 | C3 | C2 | C16 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5A | 10.6° | 30.3° |
| C3 | C4 | C5 | H5B | 130.1° | 150.3° |
| C3 | C4 | C14 | H14 | 179.1° | 179.7° |
| C4 | C5 | N6 | H5A | 120.2° | 120.0° |
| C4 | C5 | N6 | H5B | 120.2° | 120.0° |
| C4 | C5 | N6 | C7 | 75.9° | 125.0° |
| C5 | C4 | C14 | C15 | 175.0° | 180.0° |
| C4 | C5 | N6 | N10 | 98.2° | 55.0° |
| C4 | C5 | H5A | H5B | 119.3° | 120.0° |
| C5 | C4 | C3 | H3 | 4.6° | 0.0° |
| C5 | C4 | C14 | H14 | 5.1° | 0.0° |
| C5 | N6 | C7 | N10 | 174.5° | 179.9° |
| C5 | N6 | C7 | C8 | 174.4° | 180.0° |
| C5 | N6 | N10 | N9 | 174.9° | 179.8° |
| N6 | C5 | C4 | C14 | 74.6° | 90.0° |
| N6 | C5 | H5A | H5B | 119.3° | 120.0° |
| C5 | N6 | C7 | H7 | 5.6° | 0.2° |
| N6 | C7 | C8 | H7 | 180.0° | 179.8° |
| N6 | C7 | C8 | N9 | 0.0° | 0.2° |
| C7 | N6 | N10 | N9 | 0.3° | 0.3° |
| N6 | C7 | C8 | C11 | 176.1° | 179.8° |
| C7 | N6 | C5 | H5A | 44.3° | 5.0° |
| C7 | N6 | C5 | H5B | 163.8° | 115.0° |
| C7 | C8 | N9 | C11 | 176.6° | 180.0° |
| C7 | C8 | N9 | N10 | 0.1° | 0.4° |
| C7 | C8 | C11 | C12 | 58.4° | 16.3° |
| C8 | C7 | N6 | N10 | 0.2° | 0.0° |
| C7 | C8 | C11 | C13 | 11.9° | 84.9° |
| C7 | C8 | C11 | H11 | 156.8° | 129.4° |
| N9 | C8 | C11 | C12 | 125.9° | 163.6° |
| C8 | N9 | N10 | N6 | 0.2° | 0.4° |
| N9 | C8 | C11 | C13 | 163.7° | 95.0° |
| N9 | C8 | C7 | H7 | 179.9° | 180.0° |
| N9 | C8 | C11 | H11 | 18.9° | 50.6° |
| N10 | N9 | C8 | C11 | 176.5° | 179.6° |
| C8 | C11 | C12 | C13 | 109.2° | 107.5° |
| C8 | C11 | C12 | H11 | 144.9° | 145.1° |
| C8 | C11 | C13 | H11 | 144.9° | 145.0° |
| C11 | C8 | C7 | H7 | 3.9° | 0.0° |
| C8 | C11 | C13 | H13A | 141.4° | 0.0° |
| C8 | C11 | C13 | H13B | 0.3° | 145.0° |
| C8 | C11 | C12 | H12A | 141.3° | 0.0° |
| C8 | C11 | C12 | H12B | 0.2° | 144.9° |
| C11 | C12 | C13 | H12A | 109.5° | 107.5° |
| C11 | C12 | C13 | H12B | 109.5° | 107.5° |
| C12 | C11 | C13 | H11 | 105.9° | 107.5° |
| C12 | C11 | C13 | H13A | 109.5° | 107.5° |
| C12 | C11 | C13 | H13B | 109.5° | 107.5° |
| C11 | C12 | H12A | H12B | 144.8° | 145.6° |
| C12 | C13 | H13A | H13B | 144.8° | 145.7° |
| C13 | C12 | H12A | H12B | 144.7° | 145.8° |
| C4 | C14 | C15 | H14 | 180.0° | 180.0° |
| C4 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C4 | C5 | H5A | 165.2° | 150.0° |
| C14 | C4 | C5 | H5B | 45.6° | 30.0° |
| C4 | C14 | C15 | H15 | 179.5° | 179.8° |
| C14 | C4 | C3 | H3 | 179.6° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | O17 | 178.2° | 179.8° |
| C14 | C15 | C16 | C2 | 0.2° | 0.3° |
| C15 | C16 | O17 | C2 | 178.5° | 180.0° |
| C15 | C16 | O17 | C18 | 87.9° | 5.1° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C16 | O17 | C18 | C19 | 4.5° | 94.0° |
| C16 | O17 | C18 | C25 | 175.8° | 86.5° |
| O17 | C16 | C15 | H15 | 1.8° | 0.0° |
| O17 | C18 | C19 | C25 | 171.2° | 179.5° |
| O17 | C18 | C19 | C20 | 170.5° | 180.0° |
| O17 | C18 | C25 | C24 | 171.0° | 179.8° |
| O17 | C18 | C25 | F26 | 9.8° | 0.2° |
| C18 | O17 | C16 | C2 | 93.6° | 174.9° |
| O17 | C18 | C19 | H19 | 9.6° | 0.5° |
| C18 | C19 | C20 | H19 | 180.0° | 179.5° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C25 | C24 | 0.7° | 0.7° |
| C19 | C18 | C25 | F26 | 178.6° | 179.7° |
| C18 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 179.0° | 179.7° |
| C19 | C20 | C21 | C24 | 0.1° | 0.2° |
| C20 | C19 | C18 | C25 | 0.8° | 0.5° |
| C20 | C21 | C22 | C24 | 179.1° | 179.9° |
| C20 | C21 | C22 | O23 | 178.1° | 180.0° |
| C20 | C21 | C24 | C25 | 0.2° | 0.0° |
| C20 | C21 | C22 | H22 | 1.9° | 0.0° |
| C20 | C21 | C24 | H24 | 179.8° | 180.0° |
| C21 | C20 | C19 | H19 | 179.5° | 179.5° |
| C21 | C22 | O23 | H22 | 180.0° | 180.0° |
| C22 | C21 | C24 | C25 | 178.9° | 179.9° |
| C22 | C21 | C20 | H20 | 1.0° | 0.0° |
| C22 | C21 | C24 | H24 | 1.1° | 0.0° |
| O23 | C22 | C21 | C24 | 1.0° | 0.0° |
| C21 | C24 | C25 | H24 | 180.0° | 180.0° |
| C21 | C24 | C25 | F26 | 179.1° | 180.0° |
| C21 | C24 | C25 | C18 | 0.2° | 0.5° |
| C24 | C21 | C20 | H20 | 179.9° | 180.0° |
| C24 | C21 | C22 | H22 | 179.0° | 180.0° |
| C24 | C25 | F26 | C18 | 179.3° | 179.5° |
| F26 | C25 | C24 | H24 | 0.9° | 0.1° |
| C2 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C2 | O1 | H1 | 3.8° | 90.0° |
| C16 | C2 | C3 | H3 | 179.7° | 180.0° |
| C18 | C25 | C24 | H24 | 179.8° | 179.5° |
| C25 | C18 | C19 | H19 | 179.2° | 180.0° |
| N10 | N6 | C5 | H5A | 141.6° | 175.0° |
| N10 | N6 | C5 | H5B | 22.1° | 65.0° |
| N10 | N6 | C7 | H7 | 179.8° | 179.7° |
| C11 | C13 | H13A | H13B | 144.8° | 145.7° |
| H13A | C13 | C11 | H11 | 3.5° | 145.0° |
| H13A | C13 | C12 | H12A | 0.1° | 0.0° |
| H13A | C13 | C12 | H12B | 141.1° | 145.0° |
| H13B | C13 | C11 | H11 | 144.6° | 0.0° |
| H13B | C13 | C12 | H12A | 141.1° | 145.0° |
| H13B | C13 | C12 | H12B | 0.1° | 0.0° |
| H15 | C15 | C14 | H14 | 0.5° | 0.2° |
| H20 | C20 | C19 | H19 | 0.4° | 0.2° |
| H11 | C11 | C12 | H12A | 3.6° | 145.0° |
| H11 | C11 | C12 | H12B | 144.7° | 0.1° |
