BNL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C16 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.1° | 119.8° |
| C1 | C2 | C16 | 120.3° | 120.1° |
| C2 | C1 | H1 | 120.1° | 120.1° |
| C1 | C6 | C5 | 119.9° | 120.1° |
| C6 | C1 | H1 | 120.0° | 120.1° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C3 | C2 | C16 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | C16 | C15 | 119.5° | 120.1° |
| C2 | C16 | C17 | 120.4° | 120.1° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C4 | C3 | H3 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C13 | C12 | C17 | 120.0° | 120.1° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C12 | C17 | C16 | 119.9° | 119.9° |
| C17 | C12 | H12 | 120.0° | 119.9° |
| C12 | C17 | H17 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.1° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C15 | C14 | H14 | 120.0° | 119.9° |
| C14 | C15 | H15 | 120.0° | 120.1° |
| C15 | C16 | C17 | 120.0° | 119.8° |
| C16 | C15 | H15 | 120.0° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C16 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C16 | C15 | 49.8° | 180.0° |
| C1 | C2 | C16 | C17 | 130.7° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | C16 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C16 | C15 | 130.0° | 0.0° |
| C3 | C2 | C16 | C17 | 49.5° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C16 | C2 | C3 | C4 | 179.5° | 180.0° |
| C2 | C16 | C17 | C12 | 179.7° | 180.0° |
| C2 | C16 | C15 | C14 | 179.8° | 180.0° |
| C2 | C16 | C15 | C17 | 179.5° | 180.0° |
| C16 | C2 | C1 | H1 | 0.2° | 0.2° |
| C16 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C16 | C15 | H15 | 0.2° | 0.1° |
| C2 | C16 | C17 | H17 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C13 | C12 | C17 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C13 | H13 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.8° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C17 | C12 | H12 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| H1 | C1 | C6 | H6 | 0.2° | 0.2° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.2° |
| H12 | C12 | C17 | H17 | 0.0° | 0.2° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
