JBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.33Å | |
| O11 | C10 | sing | 1.43Å | 1.39Å | |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.43Å | |
| C10 | N09 | sing | 1.47Å | 1.35Å | |
| C12 | C06 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| N09 | C08 | sing | 1.37Å | 1.35Å | |
| C06 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C06 | N07 | sing | 1.37Å | 1.39Å | |
| C08 | N07 | doub | 1.30Å | 1.35Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| N09 | H5 | sing | 0.97Å | 1.00Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 118.1° | 120.1° |
| F01 | C02 | C12 | 121.4° | 120.0° |
| O11 | C10 | C12 | 119.3° | 109.8° |
| O11 | C10 | N09 | 120.1° | 109.8° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| O11 | C10 | H6 | 90.2° | 109.8° |
| C03 | C02 | C12 | 120.5° | 119.9° |
| C02 | C03 | C04 | 118.7° | 120.2° |
| C02 | C03 | H1 | 120.7° | 119.9° |
| C02 | C12 | C10 | 122.1° | 120.7° |
| C02 | C12 | C06 | 120.2° | 120.2° |
| C03 | C04 | C05 | 121.5° | 120.3° |
| C04 | C03 | H1 | 120.7° | 119.9° |
| C03 | C04 | H2 | 119.3° | 119.8° |
| C12 | C10 | N09 | 120.7° | 107.9° |
| C10 | C12 | C06 | 117.7° | 119.1° |
| C12 | C10 | H6 | 90.2° | 109.8° |
| C10 | N09 | C08 | 120.5° | 118.6° |
| C10 | N09 | H5 | 119.8° | 120.7° |
| N09 | C10 | H6 | 90.2° | 109.8° |
| C12 | C06 | C05 | 119.4° | 119.5° |
| C12 | C06 | N07 | 119.7° | 120.0° |
| C04 | C05 | C06 | 119.6° | 119.9° |
| C05 | C04 | H2 | 119.2° | 119.9° |
| C04 | C05 | H3 | 120.2° | 120.0° |
| N09 | C08 | N07 | 120.2° | 120.5° |
| N09 | C08 | H4 | 119.9° | 119.8° |
| C08 | N09 | H5 | 119.8° | 120.7° |
| C05 | C06 | N07 | 120.9° | 120.5° |
| C06 | C05 | H3 | 120.2° | 120.1° |
| C06 | N07 | C08 | 121.2° | 121.3° |
| N07 | C08 | H4 | 119.9° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C12 | 179.5° | 179.9° |
| F01 | C02 | C03 | C04 | 179.9° | 179.9° |
| F01 | C02 | C12 | C10 | 0.4° | 0.7° |
| F01 | C02 | C12 | C06 | 179.8° | 179.5° |
| F01 | C02 | C03 | H1 | 0.2° | 0.0° |
| O11 | C10 | C12 | C02 | 0.6° | 85.7° |
| O11 | C10 | C12 | N09 | 179.4° | 119.6° |
| O11 | C10 | C12 | H6 | 90.3° | 120.8° |
| O11 | C10 | N09 | H6 | 90.3° | 120.8° |
| O11 | C10 | C12 | C06 | 179.5° | 94.2° |
| O11 | C10 | N09 | C08 | 179.6° | 78.9° |
| O11 | C10 | N09 | H5 | 0.4° | 101.1° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C03 | C02 | C12 | C10 | 179.9° | 179.4° |
| C03 | C02 | C12 | C06 | 0.3° | 0.4° |
| C02 | C03 | C04 | C05 | 0.6° | 0.4° |
| C02 | C03 | C04 | H2 | 179.4° | 179.7° |
| C12 | C02 | C03 | C04 | 0.4° | 0.2° |
| C02 | C12 | C10 | C06 | 179.9° | 179.9° |
| C02 | C12 | C10 | N09 | 179.9° | 154.7° |
| C02 | C12 | C06 | C05 | 0.4° | 0.9° |
| C02 | C12 | C06 | N07 | 179.7° | 179.5° |
| C12 | C02 | C03 | H1 | 179.7° | 179.9° |
| C02 | C12 | C10 | H6 | 89.6° | 35.1° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.7° | 0.1° |
| C03 | C04 | C05 | H3 | 179.3° | 179.8° |
| C12 | C10 | N09 | H6 | 90.3° | 119.5° |
| C12 | C10 | N09 | C08 | 0.1° | 40.7° |
| C10 | C12 | C06 | C05 | 179.8° | 179.0° |
| C10 | C12 | C06 | N07 | 0.1° | 0.6° |
| C12 | C10 | N09 | H5 | 179.9° | 139.2° |
| C12 | C10 | O11 | H7 | 180.0° | 180.0° |
| N09 | C10 | C12 | C06 | 0.1° | 25.4° |
| C10 | N09 | C08 | H5 | 180.0° | 180.0° |
| C10 | N09 | C08 | N07 | 0.0° | 31.7° |
| C10 | N09 | C08 | H4 | 180.0° | 148.3° |
| N09 | C10 | O11 | H7 | 0.5° | 61.6° |
| C12 | C06 | C05 | C04 | 0.6° | 0.8° |
| C12 | C06 | C05 | N07 | 179.9° | 179.6° |
| C12 | C06 | N07 | C08 | 0.3° | 13.3° |
| C12 | C06 | C05 | H3 | 179.4° | 179.2° |
| C06 | C12 | C10 | H6 | 90.2° | 145.0° |
| C04 | C05 | C06 | H3 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 179.5° | 179.7° |
| C05 | C04 | C03 | H1 | 179.4° | 179.7° |
| N09 | C08 | N07 | C06 | 0.2° | 2.1° |
| N09 | C08 | N07 | H4 | 180.0° | 180.0° |
| C08 | N09 | C10 | H6 | 90.2° | 160.3° |
| C05 | C06 | N07 | C08 | 179.6° | 167.1° |
| C06 | C05 | C04 | H2 | 179.3° | 179.9° |
| N07 | C06 | C05 | H3 | 0.5° | 0.4° |
| C06 | N07 | C08 | H4 | 179.8° | 177.9° |
| N07 | C08 | N09 | H5 | 180.0° | 148.3° |
| H1 | C03 | C04 | H2 | 0.5° | 0.3° |
| H2 | C04 | C05 | H3 | 0.7° | 0.2° |
| H4 | C08 | N09 | H5 | 0.0° | 31.7° |
| H5 | N09 | C10 | H6 | 89.8° | 19.7° |
| H7 | O11 | C10 | H6 | 89.8° | 59.2° |
