QBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | N10 | sing | 1.41Å | 1.21Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.26Å | Aromatic |
| N10 | C9 | sing | 1.36Å | 1.32Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| N12 | N13 | sing | 1.28Å | 1.20Å | Aromatic |
| C9 | C5 | sing | 1.48Å | 1.33Å | |
| C9 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| F15 | C14 | sing | 1.40Å | 1.36Å | |
| C2 | C14 | sing | 1.51Å | 1.40Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | F17 | sing | 1.40Å | 1.31Å | |
| C14 | F16 | sing | 1.40Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | N11 | N12 | 110.8° | 106.9° |
| N11 | N10 | C9 | 105.5° | 105.2° |
| N11 | N10 | H2 | 127.3° | 127.4° |
| N11 | N12 | N13 | 110.9° | 110.4° |
| N10 | C9 | C5 | 127.0° | 126.5° |
| N10 | C9 | N13 | 106.6° | 107.0° |
| C9 | N10 | H2 | 127.3° | 127.4° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| C4 | C3 | C2 | 120.4° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C9 | 120.3° | 120.1° |
| C4 | C5 | C6 | 119.5° | 119.8° |
| C5 | C4 | H4 | 119.9° | 120.1° |
| N12 | N13 | C9 | 106.2° | 110.5° |
| C5 | C9 | N13 | 126.2° | 126.5° |
| C9 | C5 | C6 | 120.2° | 120.1° |
| C3 | C2 | C14 | 120.4° | 119.8° |
| C3 | C2 | C1 | 119.5° | 120.3° |
| C2 | C3 | H3 | 119.8° | 119.9° |
| C5 | C6 | C1 | 120.4° | 119.8° |
| C5 | C6 | H6 | 119.8° | 120.1° |
| F15 | C14 | C2 | 109.1° | 109.4° |
| F15 | C14 | F17 | 108.9° | 109.5° |
| F15 | C14 | F16 | 109.3° | 109.5° |
| C14 | C2 | C1 | 120.1° | 119.9° |
| C2 | C14 | F17 | 110.9° | 109.5° |
| C2 | C14 | F16 | 109.4° | 109.5° |
| C2 | C1 | C6 | 120.1° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C6 | H6 | 119.8° | 120.1° |
| C6 | C1 | H1 | 120.0° | 119.9° |
| F17 | C14 | F16 | 109.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | N10 | C9 | H2 | 180.0° | 180.0° |
| N10 | N11 | N12 | N13 | 0.5° | 0.3° |
| N11 | N10 | C9 | C5 | 178.0° | 180.0° |
| N11 | N10 | C9 | N13 | 2.0° | 0.3° |
| N12 | N11 | N10 | C9 | 1.5° | 0.1° |
| N11 | N12 | N13 | C9 | 0.8° | 0.5° |
| N12 | N11 | N10 | H2 | 178.5° | 180.0° |
| N10 | C9 | C5 | C4 | 1.3° | 179.7° |
| N10 | C9 | N13 | N12 | 1.7° | 0.5° |
| N10 | C9 | C5 | N13 | 175.3° | 179.6° |
| N10 | C9 | C5 | C6 | 178.5° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C9 | 179.4° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C4 | C3 | C2 | C14 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C5 | C9 | C6 | 179.8° | 179.9° |
| C4 | C5 | C9 | N13 | 174.0° | 0.1° |
| C5 | C4 | C3 | C2 | 0.9° | 0.1° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| N12 | N13 | C9 | C5 | 177.8° | 179.8° |
| C9 | C5 | C6 | C1 | 179.6° | 180.0° |
| C9 | C5 | C4 | H4 | 0.6° | 0.2° |
| C9 | C5 | C6 | H6 | 0.4° | 0.1° |
| C5 | C9 | N10 | H2 | 2.0° | 0.1° |
| N13 | C9 | C5 | C6 | 6.2° | 180.0° |
| N13 | C9 | N10 | H2 | 178.1° | 179.7° |
| C3 | C2 | C14 | F15 | 42.7° | 150.0° |
| C3 | C2 | C14 | C1 | 178.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C14 | F17 | 77.2° | 90.0° |
| C3 | C2 | C14 | F16 | 162.3° | 30.0° |
| C2 | C3 | C4 | H4 | 179.1° | 179.7° |
| C3 | C2 | C1 | H1 | 179.3° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.2° | 179.7° |
| C5 | C6 | C1 | H1 | 179.4° | 180.0° |
| F15 | C14 | C2 | F17 | 119.9° | 119.9° |
| F15 | C14 | C2 | F16 | 119.6° | 120.0° |
| F15 | C14 | C2 | C1 | 136.0° | 30.0° |
| F15 | C14 | F17 | F16 | 119.3° | 120.0° |
| C14 | C2 | C1 | C6 | 179.4° | 180.0° |
| C2 | C14 | F17 | F16 | 120.6° | 120.1° |
| C14 | C2 | C3 | H3 | 0.5° | 0.0° |
| C14 | C2 | C1 | H1 | 0.6° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C14 | F17 | 104.1° | 90.0° |
| C1 | C2 | C14 | F16 | 16.4° | 150.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| H4 | C4 | C3 | H3 | 0.9° | 0.2° |
| H6 | C6 | C1 | H1 | 0.6° | 0.0° |
