3B6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | I7 | sing | 2.09Å | 2.10Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N8 | trip | 1.14Å | 1.14Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N9 | sing | 1.40Å | 1.33Å | |
| 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 | 1.44Å | |
| 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 | C22 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | N22 | trip | 1.14Å | 1.14Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | 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) |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C5 | C4 | I7 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.3° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.4° | 120.2° |
| C5 | C6 | N9 | 123.8° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| I7 | C4 | C3 | 120.7° | 120.1° |
| C4 | C3 | C8 | 121.6° | 120.1° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C8 | C3 | C2 | 118.2° | 120.1° |
| C3 | C8 | N8 | 179.4° | 180.0° |
| C3 | C2 | C1 | 120.2° | 119.9° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C6 | N9 | 116.8° | 119.9° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C6 | N9 | C10 | 126.2° | 120.0° |
| C6 | N9 | HN9 | 116.9° | 120.0° |
| N9 | C10 | O10 | 124.9° | 120.0° |
| N9 | C10 | C11 | 114.2° | 120.0° |
| C10 | N9 | HN9 | 116.9° | 120.0° |
| O10 | C10 | C11 | 120.9° | 120.0° |
| C10 | C11 | O11 | 108.9° | 109.5° |
| C10 | C11 | C12 | 109.8° | 109.5° |
| C10 | C11 | C13 | 108.9° | 109.5° |
| O11 | C11 | C12 | 110.3° | 109.5° |
| O11 | C11 | C13 | 109.6° | 109.5° |
| C11 | O11 | HO11 | 109.5° | 114.0° |
| C12 | C11 | C13 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C11 | C13 | O14 | 109.4° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.4° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C13 | O14 | C16 | 114.3° | 117.0° |
| O14 | C13 | H13 | 109.5° | 109.5° |
| O14 | C13 | H13A | 109.5° | 109.5° |
| O14 | C16 | C17 | 122.0° | 119.9° |
| O14 | C16 | C21 | 118.5° | 119.9° |
| C17 | C16 | C21 | 119.4° | 120.2° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C16 | C21 | C20 | 120.3° | 120.1° |
| C16 | C21 | H21 | 119.9° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | C22 | 120.2° | 120.1° |
| C18 | C19 | C20 | 119.9° | 119.8° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C22 | C19 | C20 | 119.9° | 120.1° |
| C19 | C22 | N22 | 179.5° | 179.9° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C19 | C20 | H20 | 119.9° | 120.1° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | I7 | C3 | 179.4° | 180.0° |
| C5 | C4 | C3 | C8 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | N9 | 179.2° | 180.0° |
| C6 | C5 | C4 | I7 | 179.3° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | C1 | N9 | 179.3° | 180.0° |
| C5 | C6 | N9 | C10 | 0.0° | 146.5° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C5 | C6 | N9 | HN9 | 180.0° | 33.5° |
| I7 | C4 | C3 | C8 | 1.7° | 0.0° |
| I7 | C4 | C3 | C2 | 179.1° | 180.0° |
| I7 | C4 | C5 | H5 | 0.7° | 0.3° |
| C4 | C3 | C8 | C2 | 179.2° | 180.0° |
| C4 | C3 | C8 | N8 | 160.2° | 4.7° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C8 | C3 | C2 | C1 | 179.0° | 180.0° |
| C8 | C3 | C2 | H2 | 1.0° | 0.0° |
| C2 | C3 | C8 | N8 | 19.1° | 175.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | N9 | 179.2° | 180.0° |
| C1 | C6 | N9 | C10 | 179.2° | 33.5° |
| C1 | C6 | C5 | H5 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | N9 | HN9 | 0.8° | 146.5° |
| C6 | N9 | C10 | HN9 | 180.0° | 179.9° |
| C6 | N9 | C10 | O10 | 0.8° | 5.3° |
| C6 | N9 | C10 | C11 | 179.8° | 174.7° |
| N9 | C6 | C5 | H5 | 0.8° | 0.3° |
| N9 | C6 | C1 | H1 | 0.8° | 0.0° |
| N9 | C10 | O10 | C11 | 178.9° | 180.0° |
| N9 | C10 | C11 | O11 | 8.7° | 35.0° |
| N9 | C10 | C11 | C12 | 129.6° | 85.0° |
| N9 | C10 | C11 | C13 | 110.8° | 155.0° |
| O10 | C10 | C11 | O11 | 172.3° | 145.1° |
| O10 | C10 | C11 | C12 | 51.4° | 95.0° |
| O10 | C10 | C11 | C13 | 68.2° | 25.0° |
| O10 | C10 | N9 | HN9 | 179.1° | 174.7° |
| C10 | C11 | O11 | C12 | 120.6° | 120.0° |
| C10 | C11 | O11 | C13 | 119.1° | 120.0° |
| C10 | C11 | C12 | C13 | 119.4° | 120.0° |
| C10 | C11 | C13 | O14 | 59.8° | 180.0° |
| C11 | C10 | N9 | HN9 | 0.2° | 5.3° |
| C10 | C11 | O11 | HO11 | 69.9° | 60.0° |
| C10 | C11 | C12 | H12 | 71.1° | 60.0° |
| C10 | C11 | C12 | H12A | 168.9° | 179.9° |
| C10 | C11 | C12 | H12B | 48.9° | 60.0° |
| C10 | C11 | C13 | H13 | 60.2° | 60.0° |
| C10 | C11 | C13 | H13A | 179.8° | 60.0° |
| O11 | C11 | C12 | C13 | 120.5° | 120.0° |
| O11 | C11 | C13 | O14 | 59.3° | 60.0° |
| O11 | C11 | C12 | H12 | 48.9° | 60.0° |
| O11 | C11 | C12 | H12A | 71.1° | 60.0° |
| O11 | C11 | C12 | H12B | 168.9° | 179.9° |
| O11 | C11 | C13 | H13 | 179.3° | 60.0° |
| O11 | C11 | C13 | H13A | 60.7° | 180.0° |
| C12 | C11 | C13 | O14 | 179.7° | 60.0° |
| C12 | C11 | O11 | HO11 | 50.7° | 180.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.1° |
| C12 | C11 | C13 | H13 | 59.7° | 180.0° |
| C12 | C11 | C13 | H13A | 60.2° | 60.0° |
| C11 | C13 | O14 | H13 | 120.0° | 120.0° |
| C11 | C13 | O14 | H13A | 120.1° | 120.0° |
| C11 | C13 | O14 | C16 | 155.4° | 180.0° |
| C13 | C11 | O11 | HO11 | 171.0° | 60.0° |
| C13 | C11 | C12 | H12 | 169.5° | 180.0° |
| C13 | C11 | C12 | H12A | 49.5° | 60.1° |
| C13 | C11 | C12 | H12B | 70.5° | 60.0° |
| C11 | C13 | H13 | H13A | 120.1° | 120.0° |
| C13 | O14 | C16 | C17 | 35.5° | 180.0° |
| C13 | O14 | C16 | C21 | 146.7° | 0.3° |
| O14 | C13 | H13 | H13A | 120.0° | 120.0° |
| O14 | C16 | C17 | C21 | 177.8° | 179.7° |
| O14 | C16 | C17 | C18 | 177.6° | 180.0° |
| O14 | C16 | C21 | C20 | 177.6° | 179.7° |
| C16 | O14 | C13 | H13 | 35.3° | 60.0° |
| C16 | O14 | C13 | H13A | 84.6° | 60.0° |
| O14 | C16 | C17 | H17 | 2.4° | 0.0° |
| O14 | C16 | C21 | H21 | 2.4° | 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° | 180.0° |
| C17 | C16 | C21 | H21 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C21 | C20 | C19 | 0.0° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | C17 | H17 | 179.7° | 179.8° |
| C16 | C21 | C20 | H20 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C22 | 177.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C19 | C22 | C20 | 177.4° | 180.0° |
| C18 | C19 | C22 | N22 | 125.8° | 119.8° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| C22 | C19 | C20 | C21 | 177.1° | 179.7° |
| C22 | C19 | C18 | H18 | 2.9° | 0.0° |
| C22 | C19 | C20 | H20 | 2.9° | 0.1° |
| C20 | C19 | C22 | N22 | 51.7° | 60.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.7° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
