A1J4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.41Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.37Å | Aromatic |
| N8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.54Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.49Å | |
| N13 | C14 | sing | 1.47Å | 1.49Å | |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C6 | sing | 1.45Å | 1.44Å | Aromatic |
| C14 | C9 | sing | 1.51Å | 1.49Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N13 | H13B | sing | 1.01Å | 1.00Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C3 | 120.3° | 121.5° |
| BR1 | C2 | C7 | 119.6° | 121.5° |
| C2 | C3 | C4 | 119.6° | 122.2° |
| C3 | C2 | C7 | 120.1° | 117.0° |
| C2 | C3 | H3 | 120.2° | 118.9° |
| C3 | C4 | C5 | 120.9° | 122.1° |
| C4 | C3 | H3 | 120.2° | 118.9° |
| C3 | C4 | H4 | 119.5° | 118.9° |
| C4 | C5 | C6 | 119.7° | 117.0° |
| C5 | C4 | H4 | 119.5° | 118.9° |
| C4 | C5 | H5 | 120.1° | 121.5° |
| C5 | C6 | C7 | 119.0° | 121.2° |
| C5 | C6 | C10 | 134.7° | 132.9° |
| C6 | C5 | H5 | 120.2° | 121.5° |
| C6 | C7 | N8 | 108.5° | 107.4° |
| C6 | C7 | C2 | 120.6° | 120.6° |
| C7 | C6 | C10 | 106.2° | 106.0° |
| C7 | N8 | C9 | 108.3° | 109.8° |
| N8 | C7 | C2 | 130.9° | 132.0° |
| C7 | N8 | H8 | 125.9° | 125.2° |
| N8 | C9 | C10 | 109.9° | 109.8° |
| N8 | C9 | C14 | 124.5° | 127.3° |
| C9 | N8 | H8 | 125.9° | 125.1° |
| C9 | C10 | C11 | 122.3° | 123.5° |
| C9 | C10 | C6 | 107.1° | 107.2° |
| C10 | C9 | C14 | 125.5° | 123.0° |
| C10 | C11 | C12 | 109.3° | 108.0° |
| C11 | C10 | C6 | 130.6° | 129.4° |
| C10 | C11 | H11B | 109.5° | 109.7° |
| C10 | C11 | H11A | 109.5° | 109.7° |
| C11 | C12 | N13 | 111.1° | 109.4° |
| C12 | C11 | H11B | 109.5° | 109.8° |
| C12 | C11 | H11A | 109.5° | 109.8° |
| C11 | C12 | H12B | 109.1° | 109.4° |
| C11 | C12 | H12A | 109.1° | 109.5° |
| C12 | N13 | C14 | 113.2° | 111.1° |
| N13 | C12 | H12B | 109.1° | 109.5° |
| N13 | C12 | H12A | 109.1° | 109.5° |
| C12 | N13 | H13B | 108.5° | 111.0° |
| N13 | C14 | C9 | 107.9° | 108.4° |
| N13 | C14 | H14B | 109.9° | 110.0° |
| N13 | C14 | H14A | 109.9° | 109.5° |
| C14 | N13 | H13B | 108.5° | 111.4° |
| C9 | C14 | H14B | 109.9° | 109.6° |
| C9 | C14 | H14A | 109.9° | 109.6° |
| H11B | C11 | H11A | 109.5° | 109.8° |
| H12B | C12 | H12A | 109.5° | 109.5° |
| H14B | C14 | H14A | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C3 | C7 | 179.3° | 180.0° |
| BR1 | C2 | C3 | C4 | 179.2° | 180.0° |
| BR1 | C2 | C7 | C6 | 179.2° | 180.0° |
| BR1 | C2 | C7 | N8 | 2.2° | 0.1° |
| BR1 | C2 | C3 | H3 | 0.8° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C7 | C6 | 0.2° | 0.0° |
| C3 | C2 | C7 | N8 | 178.4° | 179.9° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | C10 | 178.3° | 179.9° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C5 | C6 | C7 | C10 | 178.7° | 179.9° |
| C5 | C6 | C7 | N8 | 178.7° | 180.0° |
| C5 | C6 | C10 | C9 | 178.4° | 179.8° |
| C5 | C6 | C10 | C11 | 2.6° | 0.1° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C7 | N8 | C2 | 178.7° | 179.9° |
| C6 | C7 | N8 | C9 | 0.1° | 0.2° |
| C7 | C6 | C10 | C9 | 0.0° | 0.1° |
| C7 | C6 | C10 | C11 | 179.0° | 179.8° |
| C7 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C7 | N8 | H8 | 179.9° | 179.9° |
| C7 | N8 | C9 | H8 | 180.0° | 179.7° |
| C7 | N8 | C9 | C10 | 0.1° | 0.3° |
| N8 | C7 | C6 | C10 | 0.0° | 0.1° |
| C7 | N8 | C9 | C14 | 178.1° | 179.9° |
| N8 | C9 | C10 | C14 | 178.2° | 179.8° |
| N8 | C9 | C10 | C11 | 179.0° | 180.0° |
| N8 | C9 | C14 | N13 | 164.8° | 162.7° |
| C9 | N8 | C7 | C2 | 178.7° | 179.9° |
| N8 | C9 | C10 | C6 | 0.1° | 0.3° |
| N8 | C9 | C14 | H14B | 45.1° | 77.3° |
| N8 | C9 | C14 | H14A | 75.4° | 43.2° |
| C9 | C10 | C11 | C6 | 178.8° | 179.7° |
| C9 | C10 | C11 | C12 | 17.0° | 15.5° |
| C10 | C9 | C14 | N13 | 17.2° | 17.1° |
| C9 | C10 | C11 | H11B | 103.0° | 104.2° |
| C9 | C10 | C11 | H11A | 136.9° | 135.1° |
| C10 | C9 | C14 | H14B | 137.0° | 102.9° |
| C10 | C9 | C14 | H14A | 102.5° | 136.6° |
| C10 | C9 | N8 | H8 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11B | 120.0° | 119.6° |
| C10 | C11 | C12 | H11A | 120.0° | 119.6° |
| C10 | C11 | C12 | N13 | 46.4° | 49.0° |
| C11 | C10 | C9 | C14 | 2.8° | 0.2° |
| C10 | C11 | H11B | H11A | 120.1° | 120.7° |
| C10 | C11 | C12 | H12B | 166.6° | 169.0° |
| C10 | C11 | C12 | H12A | 73.9° | 71.0° |
| C11 | C12 | N13 | H12B | 120.2° | 119.9° |
| C11 | C12 | N13 | H12A | 120.3° | 120.0° |
| C11 | C12 | N13 | C14 | 66.2° | 71.7° |
| C12 | C11 | C10 | C6 | 164.2° | 164.2° |
| C12 | C11 | H11B | H11A | 120.1° | 120.8° |
| C11 | C12 | H12B | H12A | 119.3° | 120.0° |
| C11 | C12 | N13 | H13B | 54.3° | 52.9° |
| C12 | N13 | C14 | H13B | 120.5° | 124.4° |
| C12 | N13 | C14 | C9 | 47.8° | 52.2° |
| N13 | C12 | C11 | H11B | 73.6° | 70.6° |
| N13 | C12 | C11 | H11A | 166.4° | 168.5° |
| N13 | C12 | H12B | H12A | 119.3° | 120.1° |
| C12 | N13 | C14 | H14B | 167.6° | 67.7° |
| C12 | N13 | C14 | H14A | 72.0° | 171.7° |
| N13 | C14 | C9 | H14B | 119.8° | 120.1° |
| N13 | C14 | C9 | H14A | 119.7° | 119.5° |
| C14 | N13 | C12 | H12B | 173.6° | 168.3° |
| C14 | N13 | C12 | H12A | 54.1° | 48.3° |
| N13 | C14 | H14B | H14A | 120.7° | 120.5° |
| C2 | C7 | C6 | C10 | 178.8° | 180.0° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | N8 | H8 | 1.3° | 0.1° |
| C6 | C10 | C9 | C14 | 178.1° | 179.9° |
| C6 | C10 | C11 | H11B | 75.8° | 76.2° |
| C6 | C10 | C11 | H11A | 44.3° | 44.6° |
| C10 | C6 | C5 | H5 | 1.7° | 0.1° |
| C9 | C14 | H14B | H14A | 120.7° | 120.4° |
| C9 | C14 | N13 | H13B | 72.7° | 72.2° |
| C14 | C9 | N8 | H8 | 1.9° | 0.1° |
| H11B | C11 | C12 | H12B | 46.7° | 49.4° |
| H11B | C11 | C12 | H12A | 166.2° | 169.4° |
| H11A | C11 | C12 | H12B | 73.4° | 71.4° |
| H11A | C11 | C12 | H12A | 46.1° | 48.6° |
| H12B | C12 | N13 | H13B | 65.9° | 67.0° |
| H12A | C12 | N13 | H13B | 174.6° | 172.9° |
| H14B | C14 | N13 | H13B | 47.1° | 168.0° |
| H14A | C14 | N13 | H13B | 167.5° | 47.3° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
