320
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F31 | C28 | sing | 1.35Å | 1.33Å | |
| C28 | C29 | doub | 1.38Å | 1.46Å | Aromatic |
| C28 | C27 | sing | 1.39Å | 1.35Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.34Å | Aromatic |
| C30 | C23 | doub | 1.38Å | 1.50Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | C23 | sing | 1.38Å | 1.30Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.56Å | |
| C22 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | O25 | doub | 1.21Å | 1.28Å | |
| C21 | N20 | sing | 1.35Å | 1.40Å | |
| N20 | C19 | sing | 1.35Å | 1.34Å | |
| C19 | O24 | doub | 1.22Å | 1.21Å | |
| C19 | N18 | sing | 1.35Å | 1.40Å | |
| N18 | C14 | sing | 1.40Å | 1.42Å | |
| C14 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.41Å | |
| C16 | C11 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | O10 | sing | 1.36Å | 1.48Å | |
| O10 | C6 | sing | 1.36Å | 1.46Å | |
| C6 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.29Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.32Å | Aromatic |
| C2 | N9 | sing | 1.37Å | 1.44Å | Aromatic |
| C1 | C7 | sing | 1.46Å | 1.48Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.46Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F31 | C28 | C29 | 120.1° | 120.1° |
| F31 | C28 | C27 | 117.0° | 120.0° |
| C29 | C28 | C27 | 122.9° | 119.9° |
| C28 | C29 | C30 | 116.2° | 120.0° |
| C28 | C29 | H29 | 121.9° | 120.0° |
| C28 | C27 | C26 | 118.2° | 120.0° |
| C28 | C27 | H27 | 120.9° | 120.0° |
| C29 | C30 | C23 | 122.1° | 120.0° |
| C30 | C29 | H29 | 121.9° | 120.0° |
| C29 | C30 | H30 | 119.0° | 120.0° |
| C30 | C23 | C26 | 117.8° | 120.0° |
| C30 | C23 | C22 | 122.0° | 120.0° |
| C23 | C30 | H30 | 118.9° | 120.0° |
| C27 | C26 | C23 | 123.0° | 120.0° |
| C26 | C27 | H27 | 120.9° | 120.1° |
| C27 | C26 | H26 | 118.5° | 120.0° |
| C26 | C23 | C22 | 120.3° | 120.0° |
| C23 | C26 | H26 | 118.5° | 120.0° |
| C23 | C22 | C21 | 103.9° | 109.5° |
| C23 | C22 | H22 | 111.4° | 109.4° |
| C23 | C22 | H22A | 112.5° | 109.5° |
| C22 | C21 | O25 | 127.7° | 120.0° |
| C22 | C21 | N20 | 119.4° | 120.0° |
| C21 | C22 | H22 | 111.4° | 109.5° |
| C21 | C22 | H22A | 112.6° | 109.5° |
| O25 | C21 | N20 | 112.8° | 120.0° |
| C21 | N20 | C19 | 124.7° | 120.0° |
| C21 | N20 | HN20 | 117.6° | 120.0° |
| N20 | C19 | O24 | 113.5° | 120.0° |
| N20 | C19 | N18 | 119.2° | 120.0° |
| C19 | N20 | HN20 | 117.7° | 120.0° |
| O24 | C19 | N18 | 127.3° | 120.0° |
| C19 | N18 | C14 | 125.2° | 119.9° |
| C19 | N18 | HN18 | 117.4° | 120.0° |
| N18 | C14 | C15 | 115.8° | 120.0° |
| N18 | C14 | C13 | 121.6° | 119.9° |
| C14 | N18 | HN18 | 117.4° | 120.1° |
| C15 | C14 | C13 | 122.7° | 120.0° |
| C14 | C15 | C16 | 118.2° | 119.9° |
| C14 | C15 | H15 | 120.9° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C15 | C16 | F17 | 121.1° | 120.0° |
| C15 | C16 | C11 | 119.2° | 120.0° |
| C16 | C15 | H15 | 120.9° | 120.0° |
| F17 | C16 | C11 | 119.7° | 120.0° |
| C16 | C11 | C12 | 120.1° | 120.0° |
| C16 | C11 | O10 | 112.1° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C11 | O10 | 127.8° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C11 | O10 | C6 | 113.8° | 118.0° |
| O10 | C6 | C5 | 124.6° | 121.0° |
| O10 | C6 | C1 | 118.3° | 121.1° |
| C5 | C6 | C1 | 117.1° | 117.9° |
| C6 | C5 | C4 | 119.0° | 119.3° |
| C6 | C5 | H5 | 120.5° | 120.4° |
| C6 | C1 | C2 | 121.5° | 119.4° |
| C6 | C1 | C7 | 129.8° | 134.3° |
| C5 | C4 | N3 | 118.0° | 121.6° |
| C4 | C5 | H5 | 120.5° | 120.3° |
| C5 | C4 | H4 | 121.0° | 119.2° |
| C4 | N3 | C2 | 125.0° | 121.8° |
| N3 | C4 | H4 | 121.0° | 119.2° |
| N3 | C2 | C1 | 119.4° | 119.9° |
| N3 | C2 | N9 | 130.0° | 133.1° |
| C1 | C2 | N9 | 110.6° | 107.0° |
| C2 | C1 | C7 | 108.7° | 106.3° |
| C2 | N9 | C8 | 105.3° | 110.0° |
| C2 | N9 | HN9 | 127.4° | 125.0° |
| C1 | C7 | C8 | 106.9° | 106.8° |
| C1 | C7 | H7 | 126.5° | 126.6° |
| N9 | C8 | C7 | 108.5° | 109.9° |
| C8 | N9 | HN9 | 127.3° | 125.0° |
| N9 | C8 | H8 | 125.8° | 125.1° |
| C7 | C8 | H8 | 125.7° | 125.0° |
| C8 | C7 | H7 | 126.6° | 126.6° |
| H22 | C22 | H22A | 105.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F31 | C28 | C29 | C27 | 178.9° | 179.8° |
| F31 | C28 | C29 | C30 | 178.7° | 180.0° |
| F31 | C28 | C27 | C26 | 178.5° | 180.0° |
| F31 | C28 | C29 | H29 | 1.3° | 0.0° |
| F31 | C28 | C27 | H27 | 1.6° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C23 | 0.0° | 0.0° |
| C29 | C28 | C27 | C26 | 0.4° | 0.2° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 179.5° | 179.7° |
| C27 | C28 | C29 | C30 | 0.2° | 0.2° |
| C28 | C27 | C26 | H27 | 180.0° | 179.9° |
| C28 | C27 | C26 | C23 | 0.5° | 0.1° |
| C27 | C28 | C29 | H29 | 179.8° | 179.8° |
| C28 | C27 | C26 | H26 | 179.4° | 180.0° |
| C29 | C30 | C23 | H30 | 180.0° | 180.0° |
| C29 | C30 | C23 | C26 | 0.1° | 0.3° |
| C29 | C30 | C23 | C22 | 179.9° | 180.0° |
| C30 | C23 | C26 | C27 | 0.3° | 0.3° |
| C30 | C23 | C26 | C22 | 180.0° | 179.7° |
| C30 | C23 | C22 | C21 | 66.2° | 90.0° |
| C23 | C30 | C29 | H29 | 180.0° | 180.0° |
| C30 | C23 | C26 | H26 | 179.6° | 179.7° |
| C30 | C23 | C22 | H22 | 173.9° | 150.0° |
| C30 | C23 | C22 | H22A | 55.9° | 30.0° |
| C27 | C26 | C23 | H26 | 180.0° | 180.0° |
| C27 | C26 | C23 | C22 | 179.6° | 179.9° |
| C26 | C23 | C22 | C21 | 113.9° | 89.7° |
| C26 | C23 | C30 | H30 | 179.9° | 179.7° |
| C23 | C26 | C27 | H27 | 179.5° | 180.0° |
| C26 | C23 | C22 | H22 | 6.1° | 30.3° |
| C26 | C23 | C22 | H22A | 124.1° | 150.3° |
| C23 | C22 | C21 | H22 | 120.0° | 119.9° |
| C23 | C22 | C21 | H22A | 122.0° | 120.0° |
| C23 | C22 | C21 | O25 | 17.2° | 0.1° |
| C23 | C22 | C21 | N20 | 159.4° | 180.0° |
| C22 | C23 | C30 | H30 | 0.1° | 0.0° |
| C22 | C23 | C26 | H26 | 0.4° | 0.0° |
| C23 | C22 | H22 | H22A | 122.2° | 120.0° |
| C22 | C21 | O25 | N20 | 176.8° | 179.9° |
| C22 | C21 | N20 | C19 | 161.4° | 180.0° |
| C21 | C22 | H22 | H22A | 122.3° | 120.0° |
| C22 | C21 | N20 | HN20 | 18.6° | 0.0° |
| O25 | C21 | N20 | C19 | 21.5° | 0.0° |
| O25 | C21 | C22 | H22 | 102.8° | 120.0° |
| O25 | C21 | C22 | H22A | 139.3° | 119.9° |
| O25 | C21 | N20 | HN20 | 158.5° | 179.9° |
| C21 | N20 | C19 | HN20 | 180.0° | 180.0° |
| C21 | N20 | C19 | O24 | 165.4° | 0.0° |
| C21 | N20 | C19 | N18 | 13.2° | 180.0° |
| N20 | C21 | C22 | H22 | 80.6° | 60.0° |
| N20 | C21 | C22 | H22A | 37.3° | 60.0° |
| N20 | C19 | O24 | N18 | 178.4° | 180.0° |
| N20 | C19 | N18 | C14 | 155.4° | 176.1° |
| N20 | C19 | N18 | HN18 | 24.6° | 3.9° |
| O24 | C19 | N18 | C14 | 26.3° | 3.9° |
| O24 | C19 | N20 | HN20 | 14.7° | 180.0° |
| O24 | C19 | N18 | HN18 | 153.7° | 176.1° |
| C19 | N18 | C14 | HN18 | 180.0° | 180.0° |
| C19 | N18 | C14 | C15 | 13.3° | 35.3° |
| C19 | N18 | C14 | C13 | 166.3° | 145.0° |
| N18 | C19 | N20 | HN20 | 166.8° | 0.0° |
| N18 | C14 | C15 | C13 | 179.6° | 179.7° |
| N18 | C14 | C15 | C16 | 178.8° | 180.0° |
| N18 | C14 | C13 | C12 | 179.5° | 180.0° |
| N18 | C14 | C15 | H15 | 1.2° | 0.0° |
| N18 | C14 | C13 | H13 | 0.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | F17 | 179.1° | 180.0° |
| C14 | C15 | C16 | C11 | 1.8° | 0.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.3° |
| C15 | C14 | N18 | HN18 | 166.7° | 144.7° |
| C15 | C14 | C13 | H13 | 179.1° | 179.7° |
| C13 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.4° | 0.0° |
| C13 | C14 | N18 | HN18 | 13.7° | 35.0° |
| C13 | C14 | C15 | H15 | 179.2° | 179.7° |
| C14 | C13 | C12 | H12 | 178.6° | 179.9° |
| C15 | C16 | F17 | C11 | 179.1° | 180.0° |
| C15 | C16 | C11 | C12 | 1.3° | 0.3° |
| C15 | C16 | C11 | O10 | 178.6° | 180.0° |
| F17 | C16 | C11 | C12 | 179.6° | 179.7° |
| F17 | C16 | C11 | O10 | 0.6° | 0.1° |
| F17 | C16 | C15 | H15 | 0.9° | 0.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.3° |
| C16 | C11 | C12 | O10 | 179.8° | 179.8° |
| C16 | C11 | O10 | C6 | 106.6° | 86.6° |
| C11 | C16 | C15 | H15 | 178.2° | 180.0° |
| C16 | C11 | C12 | H12 | 179.6° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | O10 | 179.8° | 180.0° |
| C12 | C11 | O10 | C6 | 73.6° | 93.1° |
| C11 | C12 | C13 | H13 | 178.5° | 180.0° |
| C11 | O10 | C6 | C5 | 40.3° | 5.0° |
| C11 | O10 | C6 | C1 | 139.7° | 174.6° |
| O10 | C11 | C12 | H12 | 0.2° | 0.1° |
| O10 | C6 | C5 | C1 | 180.0° | 179.7° |
| O10 | C6 | C5 | C4 | 178.9° | 180.0° |
| O10 | C6 | C1 | C2 | 179.7° | 179.8° |
| O10 | C6 | C1 | C7 | 0.2° | 0.1° |
| O10 | C6 | C5 | H5 | 1.1° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N3 | 1.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.6° |
| C5 | C6 | C1 | C7 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.3° |
| C6 | C1 | C2 | N3 | 0.5° | 0.6° |
| C6 | C1 | C2 | C7 | 179.5° | 179.8° |
| C6 | C1 | C2 | N9 | 179.2° | 179.7° |
| C6 | C1 | C7 | C8 | 178.4° | 179.3° |
| C1 | C6 | C5 | H5 | 179.0° | 179.8° |
| C6 | C1 | C7 | H7 | 1.6° | 0.0° |
| C5 | C4 | N3 | H4 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.0° |
| C4 | N3 | C2 | C1 | 0.5° | 0.3° |
| C4 | N3 | C2 | N9 | 179.0° | 180.0° |
| N3 | C4 | C5 | H5 | 178.9° | 179.9° |
| N3 | C2 | C1 | N9 | 178.8° | 179.8° |
| N3 | C2 | C1 | C7 | 179.1° | 179.6° |
| N3 | C2 | N9 | C8 | 178.0° | 180.0° |
| C2 | N3 | C4 | H4 | 179.7° | 180.0° |
| N3 | C2 | N9 | HN9 | 2.0° | 0.1° |
| C1 | C2 | N9 | C8 | 0.6° | 0.2° |
| C2 | C1 | C7 | C8 | 1.1° | 0.4° |
| C1 | C2 | N9 | HN9 | 179.4° | 179.8° |
| C2 | C1 | C7 | H7 | 178.9° | 179.8° |
| N9 | C2 | C1 | C7 | 0.3° | 0.1° |
| C2 | N9 | C8 | HN9 | 180.0° | 179.9° |
| C2 | N9 | C8 | C7 | 1.3° | 0.5° |
| C2 | N9 | C8 | H8 | 178.7° | 180.0° |
| C1 | C7 | C8 | N9 | 1.5° | 0.6° |
| C1 | C7 | C8 | H7 | 180.0° | 179.3° |
| C1 | C7 | C8 | H8 | 178.5° | 179.9° |
| N9 | C8 | C7 | H8 | 180.0° | 179.5° |
| N9 | C8 | C7 | H7 | 178.5° | 179.9° |
| C7 | C8 | N9 | HN9 | 178.7° | 179.5° |
| H29 | C29 | C30 | H30 | 0.0° | 0.0° |
| H27 | C27 | C26 | H26 | 0.6° | 0.0° |
| H13 | C13 | C12 | H12 | 1.5° | 0.0° |
| H5 | C5 | C4 | H4 | 1.1° | 0.1° |
| HN9 | N9 | C8 | H8 | 1.3° | 0.0° |
| H8 | C8 | C7 | H7 | 1.5° | 0.6° |
