RLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| F1 | C7 | sing | 1.40Å | 1.33Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| F2 | C7 | sing | 1.40Å | 1.33Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.43Å | 1.43Å | |
| F3 | C7 | sing | 1.40Å | 1.33Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.33Å | |
| C8 | N8 | trip | 1.14Å | 1.14Å | |
| N9 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O10 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| O14 | C16 | sing | 1.36Å | 1.36Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | N22 | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C5 | C6 | 119.5° | 120.2° |
| C1 | C5 | N9 | 117.4° | 119.9° |
| C5 | C1 | H1 | 120.2° | 120.0° |
| F1 | C7 | F2 | 107.8° | 109.5° |
| F1 | C7 | F3 | 107.3° | 109.5° |
| F1 | C7 | C4 | 110.4° | 109.5° |
| C2 | C3 | C4 | 120.3° | 119.9° |
| C2 | C3 | C8 | 117.1° | 120.1° |
| C3 | C2 | H2 | 119.7° | 120.1° |
| F2 | C7 | F3 | 108.8° | 109.5° |
| F2 | C7 | C4 | 109.5° | 109.5° |
| C4 | C3 | C8 | 122.6° | 120.1° |
| C3 | C4 | C6 | 118.6° | 119.9° |
| C3 | C4 | C7 | 122.4° | 120.0° |
| C3 | C8 | N8 | 179.1° | 180.0° |
| F3 | C7 | C4 | 112.8° | 109.5° |
| C6 | C4 | C7 | 119.0° | 120.0° |
| C4 | C6 | C5 | 121.3° | 120.1° |
| C4 | C6 | H6 | 119.3° | 119.9° |
| C6 | C5 | N9 | 123.1° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C5 | N9 | C10 | 125.0° | 120.0° |
| C5 | N9 | HN9 | 117.5° | 120.0° |
| N9 | C10 | O10 | 124.9° | 120.0° |
| N9 | C10 | C11 | 113.7° | 120.0° |
| C10 | N9 | HN9 | 117.5° | 120.0° |
| O10 | C10 | C11 | 121.4° | 120.0° |
| C10 | C11 | O11 | 109.0° | 109.5° |
| C10 | C11 | C12 | 110.2° | 109.5° |
| C10 | C11 | C13 | 108.6° | 109.5° |
| O11 | C11 | C12 | 110.8° | 109.4° |
| O11 | C11 | C13 | 108.8° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C12 | C11 | C13 | 109.3° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| C11 | C13 | O14 | 107.2° | 109.5° |
| C11 | C13 | H13 | 110.3° | 109.5° |
| C11 | C13 | H13A | 110.3° | 109.5° |
| C13 | O14 | C16 | 111.8° | 117.0° |
| O14 | C13 | H13 | 110.2° | 109.4° |
| O14 | C13 | H13A | 110.2° | 109.4° |
| O14 | C16 | C17 | 118.6° | 119.9° |
| O14 | C16 | C21 | 121.5° | 119.9° |
| C17 | C16 | C21 | 119.9° | 120.2° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.1° | 120.1° |
| C16 | C21 | H21 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.1° | 119.8° |
| C18 | C19 | C22 | 119.2° | 120.1° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| C20 | C19 | C22 | 120.7° | 120.1° |
| C19 | C20 | C21 | 119.8° | 119.9° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C19 | C22 | N22 | 179.3° | 179.9° |
| C21 | C20 | H20 | 120.1° | 120.1° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 108.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C8 | 178.7° | 180.0° |
| C2 | C1 | C5 | C6 | 0.0° | 0.0° |
| C2 | C1 | C5 | N9 | 179.5° | 180.0° |
| C5 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C5 | C6 | C4 | 0.3° | 0.1° |
| C1 | C5 | C6 | N9 | 179.5° | 180.0° |
| C1 | C5 | N9 | C10 | 179.6° | 35.2° |
| C5 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C5 | C6 | H6 | 179.7° | 180.0° |
| C1 | C5 | N9 | HN9 | 0.3° | 144.8° |
| F1 | C7 | F2 | F3 | 116.1° | 120.0° |
| F1 | C7 | F2 | C4 | 120.2° | 120.0° |
| F1 | C7 | C4 | C3 | 161.6° | 180.0° |
| F1 | C7 | F3 | C4 | 121.9° | 120.0° |
| F1 | C7 | C4 | C6 | 20.3° | 0.0° |
| C2 | C3 | C4 | C8 | 178.9° | 179.9° |
| C2 | C3 | C4 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | C7 | 178.0° | 180.0° |
| C2 | C3 | C8 | N8 | 0.5° | 166.8° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| F2 | C7 | C4 | C3 | 79.8° | 60.0° |
| F2 | C7 | F3 | C4 | 121.7° | 120.0° |
| F2 | C7 | C4 | C6 | 98.3° | 120.1° |
| C3 | C4 | C7 | F3 | 41.5° | 60.0° |
| C3 | C4 | C6 | C7 | 178.1° | 180.0° |
| C3 | C4 | C6 | C5 | 0.3° | 0.0° |
| C4 | C3 | C8 | N8 | 179.4° | 13.3° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C6 | H6 | 179.7° | 180.0° |
| C8 | C3 | C4 | C6 | 178.9° | 179.9° |
| C8 | C3 | C4 | C7 | 0.9° | 0.0° |
| C8 | C3 | C2 | H2 | 1.3° | 0.1° |
| F3 | C7 | C4 | C6 | 140.4° | 120.0° |
| C4 | C6 | C5 | H6 | 180.0° | 179.9° |
| C4 | C6 | C5 | N9 | 179.2° | 180.0° |
| C7 | C4 | C6 | C5 | 177.8° | 180.0° |
| C7 | C4 | C6 | H6 | 2.2° | 0.1° |
| C6 | C5 | N9 | C10 | 0.2° | 144.8° |
| C6 | C5 | C1 | H1 | 180.0° | 179.8° |
| C6 | C5 | N9 | HN9 | 179.8° | 35.1° |
| C5 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C5 | N9 | C10 | O10 | 1.3° | 4.6° |
| C5 | N9 | C10 | C11 | 180.0° | 175.4° |
| N9 | C5 | C1 | H1 | 0.5° | 0.3° |
| N9 | C5 | C6 | H6 | 0.8° | 0.0° |
| N9 | C10 | O10 | C11 | 178.6° | 180.0° |
| N9 | C10 | C11 | O11 | 9.9° | 35.0° |
| N9 | C10 | C11 | C12 | 131.8° | 85.0° |
| N9 | C10 | C11 | C13 | 108.5° | 155.0° |
| O10 | C10 | C11 | O11 | 171.3° | 145.0° |
| O10 | C10 | C11 | C12 | 49.5° | 95.0° |
| O10 | C10 | C11 | C13 | 70.3° | 25.0° |
| O10 | C10 | N9 | HN9 | 178.7° | 175.4° |
| C10 | C11 | O11 | C12 | 121.5° | 120.0° |
| C10 | C11 | O11 | C13 | 118.3° | 120.0° |
| C10 | C11 | C12 | C13 | 119.3° | 120.0° |
| C10 | C11 | C13 | O14 | 56.3° | 180.0° |
| C11 | C10 | N9 | HN9 | 0.0° | 4.6° |
| C10 | C11 | O11 | HO11 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12A | 60.0° | 180.0° |
| C10 | C11 | C12 | H12B | 60.0° | 60.0° |
| C10 | C11 | C13 | H13 | 63.7° | 60.0° |
| C10 | C11 | C13 | H13A | 176.3° | 60.0° |
| O11 | C11 | C12 | C13 | 119.9° | 120.0° |
| O11 | C11 | C13 | O14 | 62.3° | 60.0° |
| O11 | C11 | C12 | H12 | 59.2° | 60.0° |
| O11 | C11 | C12 | H12A | 179.2° | 60.0° |
| O11 | C11 | C12 | H12B | 60.8° | 180.0° |
| O11 | C11 | C13 | H13 | 177.7° | 60.0° |
| O11 | C11 | C13 | H13A | 57.7° | 180.0° |
| C12 | C11 | C13 | O14 | 176.6° | 60.0° |
| C12 | C11 | O11 | HO11 | 58.6° | 180.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 119.9° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | C11 | C13 | H13 | 56.6° | 180.0° |
| C12 | C11 | C13 | H13A | 63.4° | 60.0° |
| C11 | C13 | O14 | H13 | 120.0° | 120.0° |
| C11 | C13 | O14 | H13A | 120.0° | 120.0° |
| C11 | C13 | O14 | C16 | 157.6° | 180.0° |
| C13 | C11 | O11 | HO11 | 61.7° | 60.0° |
| C13 | C11 | C12 | H12 | 60.8° | 180.0° |
| C13 | C11 | C12 | H12A | 59.3° | 60.0° |
| C13 | C11 | C12 | H12B | 179.3° | 60.0° |
| C11 | C13 | H13 | H13A | 121.0° | 120.0° |
| C13 | O14 | C16 | C17 | 146.7° | 180.0° |
| C13 | O14 | C16 | C21 | 33.1° | 0.3° |
| O14 | C13 | H13 | H13A | 120.9° | 119.9° |
| O14 | C16 | C17 | C21 | 179.8° | 179.7° |
| O14 | C16 | C17 | C18 | 180.0° | 180.0° |
| O14 | C16 | C21 | C20 | 180.0° | 179.7° |
| C16 | O14 | C13 | H13 | 37.5° | 60.0° |
| C16 | O14 | C13 | H13A | 82.4° | 60.0° |
| O14 | C16 | C17 | H17 | 0.1° | 0.0° |
| O14 | C16 | C21 | H21 | 0.0° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 0.3° | 0.6° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C16 | C21 | H21 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C16 | C17 | H17 | 179.8° | 179.7° |
| C16 | C21 | C20 | H20 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | C22 | 178.8° | 180.0° |
| C18 | C19 | C20 | C22 | 179.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C18 | C19 | C22 | N22 | 18.8° | 35.8° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C22 | N22 | 160.2° | 144.3° |
| C20 | C19 | C18 | H18 | 179.8° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.8° |
| C22 | C19 | C20 | C21 | 178.9° | 179.7° |
| C22 | C19 | C18 | H18 | 1.2° | 0.1° |
| C22 | C19 | C20 | H20 | 1.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
