JA8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C02 | sing | 1.89Å | 1.91Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C05 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | N09 | sing | 1.35Å | 1.37Å | Aromatic |
| N09 | C07 | doub | 1.29Å | 1.34Å | Aromatic |
| S06 | C07 | sing | 1.76Å | 1.74Å | Aromatic |
| C07 | N08 | sing | 1.38Å | 1.42Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| N08 | H3 | sing | 0.97Å | 1.00Å | |
| N08 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C02 | C03 | 118.4° | 119.7° |
| BR1 | C02 | C11 | 121.0° | 119.7° |
| C02 | C03 | C04 | 119.7° | 120.0° |
| C03 | C02 | C11 | 120.5° | 120.6° |
| C02 | C03 | H1 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.5° | 120.2° |
| C04 | C03 | H1 | 120.2° | 120.1° |
| C03 | C04 | H2 | 119.7° | 119.9° |
| C02 | C11 | C10 | 119.6° | 120.4° |
| C02 | C11 | H5 | 120.2° | 119.8° |
| C04 | C05 | C10 | 119.7° | 120.5° |
| C04 | C05 | S06 | 134.4° | 131.2° |
| C05 | C04 | H2 | 119.7° | 119.9° |
| C11 | C10 | C05 | 120.0° | 118.4° |
| C11 | C10 | N09 | 124.6° | 128.7° |
| C10 | C11 | H5 | 120.2° | 119.8° |
| C10 | C05 | S06 | 105.8° | 108.4° |
| C05 | C10 | N09 | 115.5° | 112.9° |
| C05 | S06 | C07 | 95.1° | 90.5° |
| C10 | N09 | C07 | 116.7° | 117.9° |
| N09 | C07 | S06 | 106.8° | 110.4° |
| N09 | C07 | N08 | 126.7° | 124.8° |
| S06 | C07 | N08 | 126.5° | 124.8° |
| C07 | N08 | H3 | 109.5° | 120.0° |
| C07 | N08 | H4 | 109.5° | 120.0° |
| H3 | N08 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C02 | C03 | C11 | 179.7° | 180.0° |
| BR1 | C02 | C03 | C04 | 179.9° | 179.6° |
| BR1 | C02 | C11 | C10 | 180.0° | 180.0° |
| BR1 | C02 | C03 | H1 | 0.1° | 0.0° |
| BR1 | C02 | C11 | H5 | 0.0° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.6° |
| C02 | C03 | C04 | C05 | 0.2° | 0.5° |
| C03 | C02 | C11 | C10 | 0.4° | 0.0° |
| C02 | C03 | C04 | H2 | 179.8° | 179.9° |
| C03 | C02 | C11 | H5 | 179.6° | 180.0° |
| C04 | C03 | C02 | C11 | 0.2° | 0.4° |
| C03 | C04 | C05 | H2 | 180.0° | 179.6° |
| C03 | C04 | C05 | C10 | 0.3° | 0.1° |
| C03 | C04 | C05 | S06 | 179.6° | 179.8° |
| C02 | C11 | C10 | H5 | 180.0° | 180.0° |
| C02 | C11 | C10 | C05 | 0.5° | 0.4° |
| C02 | C11 | C10 | N09 | 179.7° | 180.0° |
| C11 | C02 | C03 | H1 | 179.8° | 180.0° |
| C04 | C05 | C10 | C11 | 0.4° | 0.3° |
| C04 | C05 | C10 | S06 | 179.9° | 180.0° |
| C04 | C05 | C10 | N09 | 179.7° | 180.0° |
| C04 | C05 | S06 | C07 | 180.0° | 180.0° |
| C05 | C04 | C03 | H1 | 179.8° | 179.9° |
| C11 | C10 | C05 | N09 | 179.3° | 179.7° |
| C11 | C10 | C05 | S06 | 179.5° | 179.7° |
| C11 | C10 | N09 | C07 | 179.8° | 179.7° |
| C05 | C10 | N09 | C07 | 0.6° | 0.1° |
| C10 | C05 | S06 | C07 | 0.1° | 0.0° |
| C10 | C05 | C04 | H2 | 179.7° | 179.7° |
| C05 | C10 | C11 | H5 | 179.5° | 179.6° |
| S06 | C05 | C10 | N09 | 0.2° | 0.1° |
| C05 | S06 | C07 | N09 | 0.4° | 0.0° |
| C05 | S06 | C07 | N08 | 179.9° | 180.0° |
| S06 | C05 | C04 | H2 | 0.4° | 0.3° |
| C10 | N09 | C07 | S06 | 0.6° | 0.0° |
| C10 | N09 | C07 | N08 | 179.7° | 180.0° |
| N09 | C10 | C11 | H5 | 0.3° | 0.0° |
| N09 | C07 | S06 | N08 | 179.7° | 180.0° |
| N09 | C07 | N08 | H3 | 0.0° | 180.0° |
| N09 | C07 | N08 | H4 | 120.0° | 0.0° |
| S06 | C07 | N08 | H3 | 179.6° | 0.0° |
| S06 | C07 | N08 | H4 | 59.6° | 180.0° |
| C07 | N08 | H3 | H4 | 120.0° | 180.0° |
| H1 | C03 | C04 | H2 | 0.2° | 0.3° |
