BZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.52Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C9 | sing | 1.48Å | 1.50Å | |
| C7 | O | doub | 1.21Å | 1.41Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.2° | 120.2° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C1 | C2 | H2 | 120.7° | 119.9° |
| C6 | C1 | H1 | 119.1° | 119.9° |
| C1 | C6 | C5 | 120.5° | 119.8° |
| C1 | C6 | H6 | 119.3° | 120.1° |
| C3 | C2 | H2 | 119.3° | 119.8° |
| C2 | C3 | C4 | 119.3° | 120.2° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C4 | C3 | H3 | 120.7° | 119.9° |
| C3 | C4 | C5 | 121.4° | 119.8° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C5 | C4 | H4 | 119.2° | 120.1° |
| C4 | C5 | C6 | 118.8° | 119.7° |
| C4 | C5 | C7 | 123.2° | 120.1° |
| C6 | C5 | C7 | 118.1° | 120.2° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C5 | C7 | C9 | 123.6° | 119.9° |
| C5 | C7 | O | 119.1° | 120.0° |
| C9 | C7 | O | 117.3° | 120.0° |
| C7 | C9 | C8 | 120.0° | 120.1° |
| C7 | C9 | C10 | 121.0° | 120.2° |
| C9 | C8 | C13 | 121.2° | 119.8° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | C10 | 118.9° | 119.7° |
| C13 | C8 | H8 | 119.0° | 120.1° |
| C8 | C13 | C12 | 119.4° | 120.1° |
| C8 | C13 | H13 | 120.1° | 119.9° |
| C9 | C10 | C11 | 120.3° | 119.8° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C11 | C10 | H10 | 119.2° | 120.2° |
| C10 | C11 | C12 | 120.1° | 120.2° |
| C10 | C11 | H11 | 119.3° | 119.8° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.3° |
| C11 | C12 | H12 | 120.4° | 119.8° |
| C13 | C12 | H12 | 119.6° | 119.8° |
| C12 | C13 | H13 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.7° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.7° |
| C1 | C6 | C5 | H6 | 180.0° | 179.3° |
| C1 | C6 | C5 | C7 | 179.9° | 179.7° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 179.6° |
| H1 | C1 | C6 | H6 | 0.2° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 179.7° | 179.6° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C4 | C5 | C7 | C9 | 41.2° | 146.6° |
| C4 | C5 | C7 | O | 140.0° | 33.7° |
| H4 | C4 | C5 | C6 | 179.7° | 179.8° |
| H4 | C4 | C5 | C7 | 0.0° | 0.1° |
| C6 | C5 | C7 | C9 | 139.1° | 33.8° |
| C6 | C5 | C7 | O | 39.7° | 145.9° |
| C7 | C5 | C6 | H6 | 0.1° | 0.4° |
| C5 | C7 | C9 | O | 178.9° | 179.7° |
| C5 | C7 | C9 | C8 | 114.2° | 172.2° |
| C5 | C7 | C9 | C10 | 67.0° | 8.1° |
| C7 | C9 | C8 | C10 | 178.8° | 179.8° |
| C7 | C9 | C8 | C13 | 179.4° | 180.0° |
| C7 | C9 | C8 | H8 | 0.5° | 0.1° |
| C7 | C9 | C10 | C11 | 179.4° | 179.7° |
| C7 | C9 | C10 | H10 | 0.6° | 0.2° |
| O | C7 | C9 | C8 | 66.9° | 7.5° |
| O | C7 | C9 | C10 | 111.9° | 172.2° |
| C9 | C8 | C13 | H8 | 179.9° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.5° |
| C8 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.0° |
| C9 | C8 | C13 | H13 | 179.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.6° | 0.3° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| H8 | C8 | C9 | C10 | 179.3° | 179.8° |
| H8 | C8 | C13 | C12 | 179.6° | 179.9° |
| H8 | C8 | C13 | H13 | 0.4° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.3° | 0.5° |
| C9 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| H10 | C10 | C11 | C12 | 179.7° | 180.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
