3B8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.50Å | |
| C1 | O7 | sing | 1.35Å | 1.38Å | |
| O11 | C20 | doub | 1.22Å | 1.23Å | |
| C4 | F9 | sing | 1.35Å | 1.34Å | |
| O7 | C17 | sing | 1.35Å | 1.39Å | |
| C8 | O10 | doub | 1.22Å | 1.24Å | |
| C8 | C16 | sing | 1.48Å | 1.49Å | |
| N12 | C20 | sing | 1.35Å | 1.37Å | |
| C13 | C14 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | N18 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | N19 | sing | 1.38Å | 1.38Å | |
| C14 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C20 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | N18 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1A | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N19 | HN1B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 120.2° | 120.8° |
| C5 | C6 | C1 | 119.6° | 120.2° |
| C6 | C5 | H5 | 119.9° | 119.6° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| C5 | C4 | C3 | 121.2° | 120.0° |
| C5 | C4 | F9 | 119.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.6° |
| C6 | C1 | C2 | 119.9° | 118.9° |
| C6 | C1 | O7 | 116.7° | 120.0° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | 118.6° | 119.5° |
| C3 | C2 | C1 | 120.4° | 120.6° |
| C3 | C2 | C8 | 121.3° | 121.0° |
| C2 | C3 | H3 | 120.7° | 120.3° |
| C3 | C4 | F9 | 119.5° | 120.0° |
| C4 | C3 | H3 | 120.7° | 120.2° |
| C1 | C2 | C8 | 118.2° | 118.4° |
| C2 | C1 | O7 | 123.4° | 121.1° |
| C2 | C8 | O10 | 121.6° | 122.1° |
| C2 | C8 | C16 | 116.6° | 115.8° |
| C1 | O7 | C17 | 119.2° | 122.2° |
| O11 | C20 | N12 | 120.2° | 120.0° |
| O11 | C20 | C14 | 120.9° | 120.0° |
| O7 | C17 | C16 | 124.1° | 120.8° |
| O7 | C17 | N18 | 113.3° | 119.6° |
| O10 | C8 | C16 | 121.8° | 122.1° |
| C8 | C16 | C15 | 123.4° | 121.1° |
| C8 | C16 | C17 | 118.4° | 118.6° |
| N12 | C20 | C14 | 118.9° | 120.0° |
| C20 | N12 | HN12 | 111.6° | 120.0° |
| C20 | N12 | HN1A | 124.2° | 120.0° |
| C14 | C13 | N18 | 122.2° | 121.2° |
| C14 | C13 | N19 | 124.1° | 119.3° |
| C13 | C14 | C15 | 117.5° | 118.8° |
| C13 | C14 | C20 | 123.7° | 120.6° |
| N18 | C13 | N19 | 113.6° | 119.4° |
| C13 | N18 | C17 | 119.6° | 122.1° |
| C13 | N19 | HN19 | 109.5° | 120.0° |
| C13 | N19 | HN1B | 109.5° | 119.9° |
| C15 | C14 | C20 | 118.8° | 120.6° |
| C14 | C15 | C16 | 119.9° | 117.9° |
| C14 | C15 | H15 | 120.1° | 121.0° |
| C15 | C16 | C17 | 118.2° | 120.4° |
| C16 | C15 | H15 | 120.0° | 121.0° |
| C16 | C17 | N18 | 122.6° | 119.6° |
| HN12 | N12 | HN1A | 124.2° | 120.0° |
| HN19 | N19 | HN1B | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H5 | 180.0° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | C2 | 0.3° | 0.2° |
| C5 | C6 | C1 | O7 | 179.4° | 179.4° |
| C6 | C5 | C4 | F9 | 179.7° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | F9 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.4° |
| C6 | C1 | C2 | O7 | 179.7° | 179.7° |
| C6 | C1 | C2 | C8 | 179.9° | 179.2° |
| C6 | C1 | O7 | C17 | 179.5° | 164.1° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | C8 | 179.7° | 179.6° |
| C3 | C2 | C1 | O7 | 179.5° | 179.3° |
| C2 | C3 | C4 | F9 | 179.6° | 180.0° |
| C3 | C2 | C8 | O10 | 0.3° | 13.1° |
| C3 | C2 | C8 | C16 | 179.3° | 167.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.3° |
| C4 | C3 | C2 | C8 | 179.6° | 179.3° |
| C3 | C4 | C5 | H5 | 179.8° | 179.6° |
| C2 | C1 | O7 | C17 | 0.2° | 16.3° |
| C1 | C2 | C8 | O10 | 180.0° | 167.3° |
| C1 | C2 | C8 | C16 | 0.4° | 12.6° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C1 | C2 | C3 | H3 | 179.9° | 179.7° |
| C8 | C2 | C1 | O7 | 0.2° | 1.1° |
| C2 | C8 | O10 | C16 | 179.6° | 179.9° |
| C2 | C8 | C16 | C15 | 179.6° | 167.1° |
| C2 | C8 | C16 | C17 | 0.3° | 12.7° |
| C8 | C2 | C3 | H3 | 0.4° | 0.7° |
| C1 | O7 | C17 | C16 | 0.4° | 16.1° |
| C1 | O7 | C17 | N18 | 179.4° | 164.0° |
| O7 | C1 | C6 | H6 | 0.6° | 0.6° |
| O11 | C20 | N12 | C14 | 179.2° | 180.0° |
| O11 | C20 | C14 | C13 | 12.0° | 6.0° |
| O11 | C20 | C14 | C15 | 167.8° | 174.1° |
| O11 | C20 | N12 | HN12 | 180.0° | 0.0° |
| O11 | C20 | N12 | HN1A | 0.0° | 179.9° |
| F9 | C4 | C5 | H5 | 0.3° | 0.4° |
| F9 | C4 | C3 | H3 | 0.4° | 0.0° |
| O7 | C17 | C16 | C8 | 0.1° | 1.0° |
| O7 | C17 | N18 | C13 | 179.8° | 179.4° |
| O7 | C17 | C16 | C15 | 180.0° | 179.2° |
| O7 | C17 | C16 | N18 | 179.7° | 179.9° |
| O10 | C8 | C16 | C15 | 0.0° | 13.0° |
| O10 | C8 | C16 | C17 | 179.8° | 167.2° |
| C8 | C16 | C15 | C14 | 179.7° | 179.4° |
| C8 | C16 | C15 | C17 | 179.8° | 179.8° |
| C8 | C16 | C17 | N18 | 179.6° | 179.2° |
| C8 | C16 | C15 | H15 | 0.3° | 0.5° |
| N12 | C20 | C14 | C13 | 168.8° | 174.0° |
| N12 | C20 | C14 | C15 | 11.4° | 5.9° |
| C20 | N12 | HN12 | HN1A | 180.0° | 179.9° |
| C14 | C13 | N18 | N19 | 179.9° | 180.0° |
| C13 | C14 | C15 | C20 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | N18 | C17 | 0.2° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | N19 | HN19 | 127.9° | 5.7° |
| C14 | C13 | N19 | HN1B | 112.1° | 174.3° |
| N18 | C13 | C14 | C15 | 0.2° | 0.3° |
| N18 | C13 | C14 | C20 | 179.5° | 179.6° |
| C13 | N18 | C17 | C16 | 0.1° | 0.5° |
| N18 | C13 | N19 | HN19 | 52.2° | 174.2° |
| N18 | C13 | N19 | HN1B | 67.8° | 5.7° |
| N19 | C13 | C14 | C15 | 179.9° | 179.6° |
| N19 | C13 | C14 | C20 | 0.3° | 0.4° |
| N19 | C13 | N18 | C17 | 179.9° | 179.9° |
| C13 | N19 | HN19 | HN1B | 120.0° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.4° |
| C20 | C14 | C15 | C16 | 179.7° | 179.8° |
| C14 | C20 | N12 | HN12 | 0.8° | 180.0° |
| C14 | C20 | N12 | HN1A | 179.2° | 0.1° |
| C20 | C14 | C15 | H15 | 0.3° | 0.2° |
| C15 | C16 | C17 | N18 | 0.3° | 0.7° |
| C17 | C16 | C15 | H15 | 179.8° | 179.6° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
