A1JZS
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 | 1.39Å | 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 | N7 | sing | 1.29Å | 1.34Å | Aromatic |
| N7 | N8 | doub | 1.29Å | 1.32Å | Aromatic |
| N8 | C9 | sing | 1.34Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C9 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| O18 | C19 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.35Å | |
| C20 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | O25 | doub | 1.21Å | 1.20Å | |
| C23 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | 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 | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C13 | H13C | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 120.5° | 120.1° |
| O1 | C2 | C17 | 119.8° | 120.1° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C3 | C2 | C17 | 119.6° | 119.8° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | C15 | 118.9° | 120.1° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C4 | C5 | N6 | 110.3° | 109.5° |
| C5 | C4 | C15 | 120.3° | 119.9° |
| C4 | C5 | H5A | 109.3° | 109.5° |
| C4 | C5 | H5B | 109.2° | 109.5° |
| C5 | N6 | N7 | 120.5° | 125.8° |
| C5 | N6 | C14 | 128.6° | 125.9° |
| N6 | C5 | H5A | 109.3° | 109.4° |
| N6 | C5 | H5B | 109.3° | 109.5° |
| N6 | N7 | N8 | 106.9° | 110.1° |
| N7 | N6 | C14 | 111.0° | 108.3° |
| N7 | N8 | C9 | 109.0° | 108.9° |
| N8 | C9 | C10 | 121.9° | 126.7° |
| N8 | C9 | C14 | 108.0° | 106.5° |
| C9 | C10 | C11 | 113.0° | 109.5° |
| C10 | C9 | C14 | 130.0° | 126.7° |
| C9 | C10 | H10A | 108.6° | 109.5° |
| C9 | C10 | H10B | 108.6° | 109.5° |
| C10 | C11 | C12 | 112.6° | 109.5° |
| C10 | C11 | H11A | 108.7° | 109.5° |
| C10 | C11 | H11B | 108.7° | 109.4° |
| C11 | C10 | H10A | 108.6° | 109.4° |
| C11 | C10 | H10B | 108.6° | 109.5° |
| C11 | C12 | C13 | 113.5° | 109.4° |
| C12 | C11 | H11A | 108.7° | 109.6° |
| C12 | C11 | H11B | 108.7° | 109.5° |
| C11 | C12 | H12A | 108.4° | 109.5° |
| C11 | C12 | H12B | 108.4° | 109.4° |
| C13 | C12 | H12A | 108.5° | 109.5° |
| C13 | C12 | H12B | 108.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.4° |
| C12 | C13 | H13B | 109.5° | 109.4° |
| C12 | C13 | H13C | 109.4° | 109.4° |
| C9 | C14 | N6 | 105.1° | 106.1° |
| C9 | C14 | H14 | 127.4° | 126.9° |
| C4 | C15 | C16 | 121.3° | 120.1° |
| C4 | C15 | H15 | 119.4° | 119.9° |
| C15 | C16 | C17 | 119.3° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C2 | C17 | O18 | 116.8° | 120.1° |
| C2 | C17 | C16 | 120.1° | 119.9° |
| C17 | O18 | C19 | 119.7° | 118.0° |
| O18 | C17 | C16 | 123.1° | 120.1° |
| O18 | C19 | C20 | 118.9° | 119.8° |
| O18 | C19 | C27 | 122.1° | 119.9° |
| C19 | C20 | F21 | 118.1° | 120.0° |
| C19 | C20 | C22 | 122.8° | 120.0° |
| C20 | C19 | C27 | 118.4° | 120.2° |
| F21 | C20 | C22 | 119.1° | 120.0° |
| C20 | C22 | C23 | 119.1° | 119.8° |
| C20 | C22 | H22 | 120.5° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.1° |
| C22 | C23 | C26 | 118.7° | 119.8° |
| C23 | C22 | H22 | 120.5° | 120.1° |
| C23 | C24 | O25 | 124.9° | 120.0° |
| C24 | C23 | C26 | 120.9° | 120.1° |
| C23 | C24 | H24 | 117.6° | 120.0° |
| O25 | C24 | H24 | 117.6° | 120.0° |
| C23 | C26 | C27 | 121.2° | 119.9° |
| C23 | C26 | H26 | 119.4° | 120.1° |
| C26 | C27 | C19 | 119.8° | 120.1° |
| C26 | C27 | H27 | 120.1° | 119.9° |
| C27 | C26 | H26 | 119.4° | 120.0° |
| N6 | C14 | H14 | 127.5° | 126.9° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C19 | C27 | H27 | 120.1° | 119.9° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13C | 109.5° | 109.5° |
| H13B | C13 | H13C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C17 | 178.6° | 179.9° |
| O1 | C2 | C3 | C4 | 178.4° | 180.0° |
| O1 | C2 | C17 | O18 | 1.8° | 0.1° |
| O1 | C2 | C17 | C16 | 178.5° | 180.0° |
| O1 | C2 | C3 | H3 | 1.6° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | C15 | 0.1° | 0.4° |
| C3 | C2 | C17 | O18 | 179.6° | 180.0° |
| C3 | C2 | C17 | C16 | 0.1° | 0.0° |
| C3 | C2 | O1 | H1 | 180.0° | 90.0° |
| C3 | C4 | C5 | C15 | 178.3° | 179.6° |
| C3 | C4 | C5 | N6 | 105.8° | 90.0° |
| C3 | C4 | C15 | C16 | 0.1° | 0.6° |
| C4 | C3 | C2 | C17 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5A | 14.3° | 150.1° |
| C3 | C4 | C5 | H5B | 134.0° | 30.0° |
| C3 | C4 | C15 | H15 | 179.9° | 179.9° |
| C4 | C5 | N6 | H5A | 120.1° | 120.0° |
| C4 | C5 | N6 | H5B | 120.1° | 120.0° |
| C4 | C5 | N6 | N7 | 89.6° | 55.0° |
| C5 | C4 | C15 | C16 | 178.2° | 179.7° |
| C4 | C5 | N6 | C14 | 88.5° | 125.0° |
| C5 | C4 | C3 | H3 | 1.5° | 0.1° |
| C4 | C5 | H5A | H5B | 119.6° | 120.0° |
| C5 | C4 | C15 | H15 | 1.8° | 0.3° |
| C5 | N6 | N7 | C14 | 178.4° | 180.0° |
| C5 | N6 | N7 | N8 | 178.4° | 180.0° |
| C5 | N6 | C14 | C9 | 178.4° | 179.8° |
| N6 | C5 | C4 | C15 | 75.9° | 89.7° |
| C5 | N6 | C14 | H14 | 1.6° | 0.1° |
| N6 | C5 | H5A | H5B | 119.6° | 120.0° |
| N6 | N7 | N8 | C9 | 0.1° | 0.3° |
| N7 | N6 | C14 | C9 | 0.1° | 0.2° |
| N7 | N6 | C14 | H14 | 179.9° | 179.9° |
| N7 | N6 | C5 | H5A | 150.3° | 175.0° |
| N7 | N6 | C5 | H5B | 30.5° | 65.0° |
| N7 | N8 | C9 | C10 | 178.7° | 179.9° |
| N7 | N8 | C9 | C14 | 0.2° | 0.4° |
| N8 | N7 | N6 | C14 | 0.0° | 0.0° |
| N8 | C9 | C10 | C14 | 178.6° | 179.6° |
| N8 | C9 | C10 | C11 | 88.9° | 55.1° |
| N8 | C9 | C14 | N6 | 0.2° | 0.3° |
| N8 | C9 | C10 | H10A | 31.6° | 175.0° |
| N8 | C9 | C10 | H10B | 150.5° | 64.9° |
| N8 | C9 | C14 | H14 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10A | 120.5° | 120.0° |
| C9 | C10 | C11 | H10B | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 72.1° | 180.0° |
| C10 | C9 | C14 | N6 | 178.6° | 180.0° |
| C9 | C10 | C11 | H11A | 48.4° | 59.9° |
| C9 | C10 | C11 | H11B | 167.4° | 60.0° |
| C9 | C10 | H10A | H10B | 118.4° | 120.0° |
| C10 | C9 | C14 | H14 | 1.4° | 0.3° |
| C10 | C11 | C12 | H11A | 120.4° | 120.0° |
| C10 | C11 | C12 | H11B | 120.5° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C11 | C10 | C9 | C14 | 89.7° | 124.5° |
| C10 | C11 | H11A | H11B | 118.6° | 119.9° |
| C11 | C10 | H10A | H10B | 118.4° | 120.0° |
| C10 | C11 | C12 | H12A | 59.3° | 60.0° |
| C10 | C11 | C12 | H12B | 59.5° | 60.1° |
| C11 | C12 | C13 | H12A | 120.6° | 120.0° |
| C11 | C12 | C13 | H12B | 120.6° | 119.9° |
| C12 | C11 | H11A | H11B | 118.5° | 120.0° |
| C12 | C11 | C10 | H10A | 167.4° | 60.1° |
| C12 | C11 | C10 | H10B | 48.4° | 60.0° |
| C11 | C12 | H12A | H12B | 118.2° | 120.0° |
| C11 | C12 | C13 | H13A | 180.0° | 60.0° |
| C11 | C12 | C13 | H13B | 60.0° | 60.1° |
| C11 | C12 | C13 | H13C | 60.0° | 180.0° |
| C13 | C12 | C11 | H11A | 59.7° | 60.0° |
| C13 | C12 | C11 | H11B | 59.4° | 60.0° |
| C13 | C12 | H12A | H12B | 118.2° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13C | 120.0° | 120.0° |
| C12 | C13 | H13B | H13C | 120.0° | 119.9° |
| C9 | C14 | N6 | H14 | 180.0° | 179.7° |
| C14 | C9 | C10 | H10A | 149.8° | 4.6° |
| C14 | C9 | C10 | H10B | 30.8° | 115.4° |
| C4 | C15 | C16 | H15 | 180.0° | 179.4° |
| C4 | C15 | C16 | C17 | 0.2° | 0.5° |
| C4 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C4 | C3 | H3 | 179.9° | 179.7° |
| C15 | C4 | C5 | H5A | 164.0° | 30.3° |
| C15 | C4 | C5 | H5B | 44.3° | 150.3° |
| C15 | C16 | C17 | C2 | 0.1° | 0.3° |
| C15 | C16 | C17 | O18 | 179.8° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C2 | C17 | O18 | C16 | 179.7° | 180.0° |
| C2 | C17 | O18 | C19 | 94.9° | 174.9° |
| C2 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C2 | O1 | H1 | 1.4° | 90.0° |
| C17 | C2 | C3 | H3 | 179.7° | 180.0° |
| C17 | O18 | C19 | C20 | 172.0° | 86.5° |
| C17 | O18 | C19 | C27 | 0.9° | 94.0° |
| O18 | C17 | C16 | H16 | 0.2° | 0.0° |
| O18 | C19 | C20 | C27 | 171.4° | 179.5° |
| O18 | C19 | C20 | F21 | 9.2° | 0.1° |
| O18 | C19 | C20 | C22 | 170.7° | 180.0° |
| O18 | C19 | C27 | C26 | 170.6° | 179.7° |
| C19 | O18 | C17 | C16 | 85.4° | 5.1° |
| O18 | C19 | C27 | H27 | 9.4° | 0.5° |
| C19 | C20 | F21 | C22 | 179.9° | 179.9° |
| C19 | C20 | C22 | C23 | 0.4° | 0.1° |
| C20 | C19 | C27 | C26 | 0.6° | 0.8° |
| C19 | C20 | C22 | H22 | 179.6° | 179.7° |
| C20 | C19 | C27 | H27 | 179.4° | 179.9° |
| F21 | C20 | C22 | C23 | 179.7° | 179.9° |
| F21 | C20 | C19 | C27 | 179.4° | 179.4° |
| F21 | C20 | C22 | H22 | 0.3° | 0.4° |
| C20 | C22 | C23 | H22 | 180.0° | 179.7° |
| C20 | C22 | C23 | C24 | 175.7° | 179.7° |
| C20 | C22 | C23 | C26 | 0.1° | 0.3° |
| C22 | C20 | C19 | C27 | 0.7° | 0.5° |
| C22 | C23 | C24 | C26 | 175.7° | 180.0° |
| C22 | C23 | C24 | O25 | 3.3° | 180.0° |
| C22 | C23 | C26 | C27 | 0.3° | 0.1° |
| C22 | C23 | C24 | H24 | 176.7° | 0.0° |
| C22 | C23 | C26 | H26 | 179.7° | 180.0° |
| C23 | C24 | O25 | H24 | 180.0° | 180.0° |
| C24 | C23 | C26 | C27 | 175.5° | 180.0° |
| C24 | C23 | C22 | H22 | 4.3° | 0.1° |
| C24 | C23 | C26 | H26 | 4.5° | 0.0° |
| O25 | C24 | C23 | C26 | 172.3° | 0.0° |
| C23 | C26 | C27 | H26 | 180.0° | 179.9° |
| C23 | C26 | C27 | C19 | 0.1° | 0.6° |
| C26 | C23 | C22 | H22 | 179.9° | 179.9° |
| C26 | C23 | C24 | H24 | 7.6° | 180.0° |
| C23 | C26 | C27 | H27 | 179.9° | 179.7° |
| C26 | C27 | C19 | H27 | 180.0° | 179.2° |
| C14 | N6 | C5 | H5A | 31.6° | 5.0° |
| C14 | N6 | C5 | H5B | 151.3° | 115.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C19 | C27 | C26 | H26 | 179.9° | 179.5° |
| H11A | C11 | C10 | H10A | 72.1° | 60.0° |
| H11A | C11 | C10 | H10B | 168.9° | 179.9° |
| H11A | C11 | C12 | H12A | 179.7° | 180.0° |
| H11A | C11 | C12 | H12B | 60.9° | 59.9° |
| H11B | C11 | C10 | H10A | 46.9° | 180.0° |
| H11B | C11 | C10 | H10B | 72.0° | 60.0° |
| H11B | C11 | C12 | H12A | 61.2° | 60.0° |
| H11B | C11 | C12 | H12B | 180.0° | 180.0° |
| H16 | C16 | C15 | H15 | 0.2° | 0.2° |
| H12A | C12 | C13 | H13A | 59.5° | 180.0° |
| H12A | C12 | C13 | H13B | 179.5° | 59.9° |
| H12A | C12 | C13 | H13C | 60.6° | 60.0° |
| H12B | C12 | C13 | H13A | 59.4° | 59.9° |
| H12B | C12 | C13 | H13B | 60.6° | 180.0° |
| H12B | C12 | C13 | H13C | 179.4° | 60.1° |
| H27 | C27 | C26 | H26 | 0.1° | 0.3° |
| H13A | C13 | H13B | H13C | 120.0° | 120.1° |
