O47
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C20 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.48Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| F8 | C7 | sing | 1.40Å | 1.31Å | |
| F10 | C7 | sing | 1.40Å | 1.31Å | |
| C7 | F9 | sing | 1.40Å | 1.32Å | |
| C16 | N11 | doub | 1.33Å | 1.36Å | Aromatic |
| N11 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | N15 | sing | 1.33Å | 1.35Å | Aromatic |
| C25 | C16 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| N21 | C20 | sing | 1.35Å | 1.33Å | |
| C20 | O22 | doub | 1.21Å | 1.22Å | |
| C24 | N21 | sing | 1.46Å | 1.46Å | |
| N21 | C23 | sing | 1.47Å | 1.45Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| N26 | C25 | doub | 1.29Å | 1.24Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C1 | C6 | 124.2° | 119.9° |
| C7 | C1 | C2 | 116.6° | 119.8° |
| C1 | C7 | F8 | 106.8° | 109.4° |
| C1 | C7 | F10 | 114.2° | 109.5° |
| C1 | C7 | F9 | 111.1° | 109.5° |
| C6 | C1 | C2 | 119.2° | 120.3° |
| C1 | C6 | C5 | 120.8° | 120.2° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C2 | C3 | C4 | 121.4° | 119.8° |
| C2 | C3 | C20 | 120.0° | 120.1° |
| C4 | C3 | C20 | 118.6° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C3 | C20 | N21 | 118.1° | 120.0° |
| C3 | C20 | O22 | 118.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.8° |
| C4 | C5 | C12 | 120.3° | 120.0° |
| C6 | C5 | C12 | 120.9° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.8° |
| C5 | C12 | N11 | 117.4° | 120.5° |
| C5 | C12 | C13 | 123.9° | 120.5° |
| F8 | C7 | F10 | 108.6° | 109.5° |
| F8 | C7 | F9 | 107.2° | 109.4° |
| F10 | C7 | F9 | 108.7° | 109.5° |
| C16 | N11 | C12 | 119.5° | 120.6° |
| N11 | C16 | N15 | 122.0° | 121.7° |
| N11 | C16 | C25 | 118.9° | 119.1° |
| N11 | C12 | C13 | 118.6° | 118.9° |
| C12 | C13 | C14 | 120.2° | 118.5° |
| C12 | C13 | H13 | 119.9° | 120.7° |
| C14 | C13 | H13 | 119.9° | 120.8° |
| C13 | C14 | N15 | 118.9° | 119.2° |
| C13 | C14 | C17 | 123.8° | 120.4° |
| N15 | C14 | C17 | 117.3° | 120.4° |
| C14 | N15 | C16 | 120.7° | 121.0° |
| C14 | C17 | C18 | 109.5° | 109.5° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H17A | 109.5° | 109.5° |
| N15 | C16 | C25 | 119.1° | 119.2° |
| C16 | C25 | N26 | 123.0° | 120.1° |
| C16 | C25 | H25 | 118.5° | 120.0° |
| C18 | C17 | H17 | 109.4° | 109.4° |
| C18 | C17 | H17A | 109.4° | 109.5° |
| C17 | C18 | C19 | 111.5° | 109.5° |
| C17 | C18 | H18 | 108.8° | 109.4° |
| C17 | C18 | H18A | 108.8° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| C19 | C18 | H18 | 108.8° | 109.4° |
| C19 | C18 | H18A | 108.8° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.4° | 109.4° |
| C18 | C19 | H19B | 109.4° | 109.5° |
| H18 | C18 | H18A | 110.2° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.4° |
| H19A | C19 | H19B | 109.5° | 109.4° |
| N21 | C20 | O22 | 123.9° | 120.0° |
| C20 | N21 | C24 | 121.8° | 120.0° |
| C20 | N21 | C23 | 120.7° | 119.9° |
| C24 | N21 | C23 | 117.5° | 120.0° |
| N21 | C24 | H24 | 109.5° | 109.5° |
| N21 | C24 | H24A | 109.5° | 109.5° |
| N21 | C24 | H24B | 109.4° | 109.5° |
| N21 | C23 | H23 | 109.5° | 109.4° |
| N21 | C23 | H23A | 109.5° | 109.5° |
| N21 | C23 | H23B | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.4° | 109.5° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.4° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| N26 | C25 | H25 | 118.5° | 120.0° |
| C25 | N26 | HN26 | 112.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C1 | C6 | C2 | 178.7° | 179.8° |
| C7 | C1 | C2 | C3 | 178.6° | 179.8° |
| C7 | C1 | C2 | H2 | 1.4° | 0.2° |
| C7 | C1 | C6 | C5 | 179.0° | 179.8° |
| C7 | C1 | C6 | H6 | 1.0° | 0.2° |
| C1 | C7 | F8 | F10 | 123.6° | 120.0° |
| C1 | C7 | F8 | F9 | 119.1° | 120.0° |
| C1 | C7 | F10 | F9 | 124.7° | 120.1° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C12 | 180.0° | 180.0° |
| C6 | C1 | C7 | F8 | 118.8° | 59.8° |
| C6 | C1 | C7 | F10 | 1.3° | 60.2° |
| C6 | C1 | C7 | F9 | 124.7° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C1 | C2 | C3 | C20 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | C7 | F8 | 60.0° | 120.0° |
| C2 | C1 | C7 | F10 | 180.0° | 120.0° |
| C2 | C1 | C7 | F9 | 56.6° | 0.1° |
| C2 | C3 | C4 | C20 | 178.6° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | C4 | H4 | 178.6° | 180.0° |
| C2 | C3 | C20 | N21 | 95.0° | 140.7° |
| C2 | C3 | C20 | O22 | 85.9° | 39.2° |
| H2 | C2 | C3 | C4 | 178.9° | 179.9° |
| H2 | C2 | C3 | C20 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | C12 | 179.2° | 180.0° |
| C4 | C3 | C20 | N21 | 86.3° | 39.3° |
| C4 | C3 | C20 | O22 | 92.8° | 140.7° |
| C20 | C3 | C4 | C5 | 179.9° | 180.0° |
| C20 | C3 | C4 | H4 | 0.1° | 0.1° |
| C3 | C20 | N21 | O22 | 179.1° | 180.0° |
| C3 | C20 | N21 | C24 | 0.5° | 4.9° |
| C3 | C20 | N21 | C23 | 179.8° | 175.2° |
| C4 | C5 | C6 | C12 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C12 | N11 | 163.4° | 0.0° |
| C4 | C5 | C12 | C13 | 16.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.1° | 180.0° |
| H4 | C4 | C5 | C12 | 0.8° | 0.0° |
| C6 | C5 | C12 | N11 | 16.6° | 180.0° |
| C6 | C5 | C12 | C13 | 163.4° | 0.0° |
| C12 | C5 | C6 | H6 | 0.0° | 0.0° |
| C5 | C12 | N11 | C16 | 178.8° | 180.0° |
| C5 | C12 | N11 | C13 | 179.9° | 180.0° |
| C5 | C12 | C13 | C14 | 179.3° | 180.0° |
| C5 | C12 | C13 | H13 | 0.7° | 0.0° |
| F8 | C7 | F10 | F9 | 116.3° | 119.9° |
| C16 | N11 | C12 | C13 | 1.1° | 0.0° |
| N11 | C16 | N15 | C14 | 0.7° | 0.0° |
| N11 | C16 | N15 | C25 | 179.5° | 180.0° |
| N11 | C16 | C25 | N26 | 176.9° | 0.0° |
| N11 | C16 | C25 | H25 | 3.1° | 180.0° |
| N11 | C12 | C13 | C14 | 0.7° | 0.0° |
| N11 | C12 | C13 | H13 | 179.3° | 180.0° |
| C12 | N11 | C16 | N15 | 1.1° | 0.1° |
| C12 | N11 | C16 | C25 | 178.4° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | N15 | 0.2° | 0.0° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| C13 | C14 | N15 | C17 | 179.7° | 180.0° |
| C13 | C14 | N15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C17 | C18 | 106.7° | 125.0° |
| C13 | C14 | C17 | H17 | 133.3° | 115.0° |
| C13 | C14 | C17 | H17A | 13.3° | 5.0° |
| H13 | C13 | C14 | N15 | 179.8° | 180.0° |
| H13 | C13 | C14 | C17 | 0.1° | 0.0° |
| C14 | N15 | C16 | C25 | 178.8° | 180.0° |
| N15 | C14 | C17 | C18 | 73.6° | 55.0° |
| N15 | C14 | C17 | H17 | 46.4° | 65.0° |
| N15 | C14 | C17 | H17A | 166.4° | 175.0° |
| C17 | C14 | N15 | C16 | 179.9° | 180.0° |
| C14 | C17 | C18 | H17 | 120.0° | 120.0° |
| C14 | C17 | C18 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17A | 120.0° | 120.0° |
| C14 | C17 | C18 | C19 | 175.9° | 180.0° |
| C14 | C17 | C18 | H18 | 64.2° | 60.0° |
| C14 | C17 | C18 | H18A | 55.9° | 60.0° |
| N15 | C16 | C25 | N26 | 2.6° | 180.0° |
| N15 | C16 | C25 | H25 | 177.4° | 0.0° |
| C16 | C25 | N26 | H25 | 180.0° | 180.0° |
| C16 | C25 | N26 | HN26 | 180.0° | 180.0° |
| C18 | C17 | H17 | H17A | 119.9° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 119.2° | 120.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19A | 60.0° | 60.0° |
| C17 | C18 | C19 | H19B | 60.0° | 60.0° |
| H17 | C17 | C18 | C19 | 55.9° | 60.0° |
| H17 | C17 | C18 | H18 | 175.8° | 179.9° |
| H17 | C17 | C18 | H18A | 64.1° | 60.0° |
| H17A | C17 | C18 | C19 | 64.1° | 60.0° |
| H17A | C17 | C18 | H18 | 55.8° | 60.0° |
| H17A | C17 | C18 | H18A | 175.9° | 180.0° |
| C19 | C18 | H18 | H18A | 119.2° | 120.0° |
| C18 | C19 | H19 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19B | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 60.0° | 60.0° |
| H18 | C18 | C19 | H19A | 180.0° | 179.9° |
| H18 | C18 | C19 | H19B | 60.0° | 60.0° |
| H18A | C18 | C19 | H19 | 60.0° | 60.0° |
| H18A | C18 | C19 | H19A | 60.0° | 60.1° |
| H18A | C18 | C19 | H19B | 180.0° | 180.0° |
| H19 | C19 | H19A | H19B | 120.0° | 120.0° |
| C20 | N21 | C24 | C23 | 179.7° | 179.9° |
| C20 | N21 | C23 | H23 | 180.0° | 90.1° |
| C20 | N21 | C23 | H23A | 60.0° | 150.0° |
| C20 | N21 | C23 | H23B | 60.0° | 30.0° |
| C20 | N21 | C24 | H24 | 180.0° | 85.7° |
| C20 | N21 | C24 | H24A | 60.0° | 154.3° |
| C20 | N21 | C24 | H24B | 60.0° | 34.4° |
| O22 | C20 | N21 | C24 | 179.6° | 175.1° |
| O22 | C20 | N21 | C23 | 0.7° | 4.8° |
| C24 | N21 | C23 | H23 | 0.3° | 90.0° |
| C24 | N21 | C23 | H23A | 119.7° | 29.9° |
| C24 | N21 | C23 | H23B | 120.3° | 150.0° |
| N21 | C24 | H24 | H24A | 120.0° | 120.0° |
| N21 | C24 | H24 | H24B | 120.0° | 120.0° |
| N21 | C24 | H24A | H24B | 120.0° | 120.0° |
| N21 | C23 | H23 | H23A | 120.0° | 120.0° |
| N21 | C23 | H23 | H23B | 120.0° | 120.0° |
| N21 | C23 | H23A | H23B | 120.0° | 120.0° |
| C23 | N21 | C24 | H24 | 0.3° | 94.3° |
| C23 | N21 | C24 | H24A | 120.3° | 25.8° |
| C23 | N21 | C24 | H24B | 119.7° | 145.7° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| H25 | C25 | N26 | HN26 | 0.0° | 0.1° |
