UJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N07 | sing | 1.36Å | 1.34Å | Aromatic |
| C08 | N09 | doub | 1.30Å | 1.46Å | Aromatic |
| N07 | C06 | sing | 1.38Å | 1.46Å | Aromatic |
| N09 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C06 | C10 | doub | 1.40Å | 1.48Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | C02 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C02 | BR1 | sing | 1.89Å | 2.03Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | C11 | sing | 1.51Å | 1.51Å | |
| F12 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | F14 | sing | 1.40Å | 1.35Å | |
| C11 | F13 | sing | 1.40Å | 1.34Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| N07 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | C08 | N09 | 115.6° | 110.1° |
| C08 | N07 | C06 | 104.6° | 107.3° |
| N07 | C08 | H3 | 122.2° | 124.9° |
| C08 | N07 | H4 | 127.7° | 126.4° |
| C08 | N09 | C10 | 103.2° | 109.6° |
| N09 | C08 | H3 | 122.2° | 124.9° |
| N07 | C06 | C10 | 106.4° | 106.0° |
| N07 | C06 | C05 | 131.1° | 134.1° |
| C06 | N07 | H4 | 127.7° | 126.3° |
| N09 | C10 | C06 | 110.2° | 107.0° |
| N09 | C10 | C02 | 132.2° | 133.5° |
| C10 | C06 | C05 | 122.5° | 119.9° |
| C06 | C10 | C02 | 117.5° | 119.5° |
| C06 | C05 | C04 | 117.1° | 119.9° |
| C06 | C05 | H2 | 121.5° | 120.1° |
| C10 | C02 | BR1 | 124.2° | 120.2° |
| C10 | C02 | C03 | 119.8° | 119.7° |
| C05 | C04 | C03 | 122.2° | 120.5° |
| C05 | C04 | C11 | 118.9° | 119.8° |
| C04 | C05 | H2 | 121.5° | 120.1° |
| BR1 | C02 | C03 | 116.0° | 120.1° |
| C02 | C03 | C04 | 121.0° | 120.5° |
| C02 | C03 | H1 | 119.5° | 119.8° |
| C03 | C04 | C11 | 118.9° | 119.8° |
| C04 | C03 | H1 | 119.5° | 119.7° |
| C04 | C11 | F12 | 113.6° | 109.5° |
| C04 | C11 | F14 | 113.8° | 109.5° |
| C04 | C11 | F13 | 114.4° | 109.5° |
| F12 | C11 | F14 | 104.6° | 109.5° |
| F12 | C11 | F13 | 106.3° | 109.5° |
| F14 | C11 | F13 | 103.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C08 | N09 | H3 | 180.0° | 179.5° |
| C08 | N07 | C06 | H4 | 180.0° | 179.5° |
| N07 | C08 | N09 | C10 | 0.2° | 0.9° |
| C08 | N07 | C06 | C10 | 0.3° | 0.0° |
| C08 | N07 | C06 | C05 | 179.8° | 179.4° |
| N09 | C08 | N07 | C06 | 0.3° | 0.6° |
| C08 | N09 | C10 | C06 | 0.0° | 0.9° |
| C08 | N09 | C10 | C02 | 179.7° | 179.8° |
| N09 | C08 | N07 | H4 | 179.7° | 180.0° |
| N07 | C06 | C10 | N09 | 0.2° | 0.6° |
| N07 | C06 | C10 | C05 | 179.9° | 179.4° |
| N07 | C06 | C10 | C02 | 179.9° | 180.0° |
| N07 | C06 | C05 | C04 | 179.9° | 179.5° |
| N07 | C06 | C05 | H2 | 0.1° | 0.5° |
| C06 | N07 | C08 | H3 | 179.7° | 180.0° |
| N09 | C10 | C06 | C02 | 179.8° | 179.4° |
| N09 | C10 | C06 | C05 | 179.9° | 180.0° |
| N09 | C10 | C02 | BR1 | 0.0° | 0.5° |
| N09 | C10 | C02 | C03 | 179.9° | 179.9° |
| C10 | N09 | C08 | H3 | 179.8° | 179.6° |
| C10 | C06 | C05 | C04 | 0.1° | 0.3° |
| C06 | C10 | C02 | BR1 | 179.7° | 179.7° |
| C06 | C10 | C02 | C03 | 0.2° | 0.6° |
| C10 | C06 | C05 | H2 | 179.9° | 179.8° |
| C10 | C06 | N07 | H4 | 179.7° | 179.4° |
| C05 | C06 | C10 | C02 | 0.1° | 0.6° |
| C06 | C05 | C04 | H2 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.3° | 0.0° |
| C06 | C05 | C04 | C11 | 179.6° | 180.0° |
| C05 | C06 | N07 | H4 | 0.2° | 0.1° |
| C10 | C02 | BR1 | C03 | 179.9° | 179.6° |
| C10 | C02 | C03 | C04 | 0.4° | 0.4° |
| C10 | C02 | C03 | H1 | 179.7° | 179.7° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C05 | C04 | C03 | C11 | 179.4° | 180.0° |
| C05 | C04 | C11 | F12 | 3.0° | 60.0° |
| C05 | C04 | C11 | F14 | 116.6° | 180.0° |
| C05 | C04 | C11 | F13 | 125.3° | 60.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| BR1 | C02 | C03 | C04 | 179.6° | 180.0° |
| BR1 | C02 | C03 | H1 | 0.4° | 0.1° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C11 | 179.7° | 179.9° |
| C03 | C04 | C11 | F12 | 177.6° | 120.0° |
| C03 | C04 | C11 | F14 | 62.8° | 0.0° |
| C03 | C04 | C11 | F13 | 55.3° | 120.0° |
| C03 | C04 | C05 | H2 | 179.7° | 180.0° |
| C04 | C11 | F12 | F14 | 124.7° | 120.0° |
| C04 | C11 | F12 | F13 | 126.7° | 120.0° |
| C04 | C11 | F14 | F13 | 124.5° | 120.0° |
| C11 | C04 | C03 | H1 | 0.3° | 0.1° |
| C11 | C04 | C05 | H2 | 0.4° | 0.1° |
| F12 | C11 | F14 | F13 | 110.9° | 120.0° |
| H3 | C08 | N07 | H4 | 0.3° | 0.5° |
