A1H7R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.90Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | N9 | sing | 1.47Å | 1.50Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8C | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N9 | H9C | sing | 1.01Å | 1.00Å | |
| N9 | H9B | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C3 | 119.5° | 120.0° |
| BR1 | C2 | C11 | 119.1° | 120.0° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C3 | C2 | C11 | 121.2° | 120.0° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | 121.3° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | C10 | 118.1° | 120.0° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C5 | C6 | C7 | 115.2° | 109.5° |
| C6 | C5 | C10 | 120.6° | 120.0° |
| C5 | C6 | H6B | 108.0° | 109.5° |
| C5 | C6 | H6A | 108.0° | 109.4° |
| C6 | C7 | C8 | 113.3° | 109.5° |
| C6 | C7 | N9 | 108.4° | 109.5° |
| C7 | C6 | H6B | 108.0° | 109.5° |
| C7 | C6 | H6A | 108.0° | 109.4° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | N9 | 108.7° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.4° |
| C7 | C8 | H8C | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.4° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| N9 | C7 | H7 | 109.0° | 109.4° |
| C7 | N9 | H9C | 109.5° | 111.0° |
| C7 | N9 | H9B | 109.5° | 111.0° |
| C5 | C10 | C11 | 121.2° | 120.0° |
| C5 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | C2 | 119.2° | 120.0° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C2 | C11 | H11 | 120.4° | 120.0° |
| H6B | C6 | H6A | 109.5° | 109.5° |
| H8B | C8 | H8C | 109.4° | 109.5° |
| H8B | C8 | H8A | 109.5° | 109.5° |
| H8C | C8 | H8A | 109.4° | 109.5° |
| H9C | N9 | H9B | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C3 | C11 | 174.4° | 179.9° |
| BR1 | C2 | C3 | C4 | 174.1° | 180.0° |
| BR1 | C2 | C11 | C10 | 174.2° | 179.5° |
| BR1 | C2 | C3 | H3 | 5.9° | 0.3° |
| BR1 | C2 | C11 | H11 | 5.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C3 | C2 | C11 | C10 | 0.2° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C3 | C2 | C11 | H11 | 179.8° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 169.5° | 180.0° |
| C3 | C4 | C5 | C10 | 0.3° | 0.0° |
| C4 | C3 | C2 | C11 | 0.3° | 0.1° |
| C4 | C5 | C6 | C10 | 169.5° | 180.0° |
| C4 | C5 | C6 | C7 | 129.2° | 90.0° |
| C4 | C5 | C10 | C11 | 0.3° | 0.4° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6B | 8.4° | 150.0° |
| C4 | C5 | C6 | H6A | 109.9° | 30.0° |
| C4 | C5 | C10 | H10 | 179.7° | 179.7° |
| C5 | C6 | C7 | H6B | 120.8° | 120.0° |
| C5 | C6 | C7 | H6A | 120.8° | 119.9° |
| C5 | C6 | C7 | C8 | 143.4° | 175.0° |
| C5 | C6 | C7 | N9 | 95.8° | 65.0° |
| C6 | C5 | C10 | C11 | 169.4° | 179.5° |
| C6 | C5 | C4 | H4 | 10.6° | 0.0° |
| C5 | C6 | H6B | H6A | 117.4° | 120.0° |
| C6 | C5 | C10 | H10 | 10.6° | 0.3° |
| C5 | C6 | C7 | H7 | 22.5° | 55.0° |
| C6 | C7 | C8 | N9 | 120.6° | 120.0° |
| C6 | C7 | C8 | H7 | 120.9° | 120.0° |
| C6 | C7 | N9 | H7 | 118.1° | 120.0° |
| C7 | C6 | C5 | C10 | 61.3° | 90.0° |
| C7 | C6 | H6B | H6A | 117.4° | 120.0° |
| C6 | C7 | C8 | H8B | 180.0° | 60.0° |
| C6 | C7 | C8 | H8C | 60.0° | 180.0° |
| C6 | C7 | C8 | H8A | 60.0° | 60.0° |
| C6 | C7 | N9 | H9C | 180.0° | 63.9° |
| C6 | C7 | N9 | H9B | 60.0° | 60.0° |
| C8 | C7 | N9 | H7 | 118.3° | 120.0° |
| C8 | C7 | C6 | H6B | 95.8° | 65.0° |
| C8 | C7 | C6 | H6A | 22.5° | 55.0° |
| C7 | C8 | H8B | H8C | 120.0° | 120.0° |
| C7 | C8 | H8B | H8A | 120.0° | 120.0° |
| C7 | C8 | H8C | H8A | 120.0° | 119.9° |
| C8 | C7 | N9 | H9C | 56.4° | 176.0° |
| C8 | C7 | N9 | H9B | 176.4° | 60.0° |
| N9 | C7 | C6 | H6B | 25.0° | 55.0° |
| N9 | C7 | C6 | H6A | 143.3° | 175.1° |
| N9 | C7 | C8 | H8B | 59.4° | 180.0° |
| N9 | C7 | C8 | H8C | 60.6° | 60.0° |
| N9 | C7 | C8 | H8A | 179.4° | 60.0° |
| C7 | N9 | H9C | H9B | 120.0° | 124.0° |
| C5 | C10 | C11 | H10 | 180.0° | 179.3° |
| C5 | C10 | C11 | C2 | 0.0° | 0.7° |
| C10 | C5 | C4 | H4 | 179.7° | 180.0° |
| C10 | C5 | C6 | H6B | 177.9° | 30.0° |
| C10 | C5 | C6 | H6A | 59.6° | 150.0° |
| C5 | C10 | C11 | H11 | 180.0° | 179.9° |
| C10 | C11 | C2 | H11 | 180.0° | 179.4° |
| C11 | C2 | C3 | H3 | 179.7° | 179.8° |
| C2 | C11 | C10 | H10 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H6B | C6 | C7 | H7 | 143.3° | 175.0° |
| H6A | C6 | C7 | H7 | 98.4° | 65.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.6° |
| H8B | C8 | H8C | H8A | 120.0° | 120.1° |
| H8B | C8 | C7 | H7 | 59.1° | 60.0° |
| H8C | C8 | C7 | H7 | 179.1° | 60.0° |
| H8A | C8 | C7 | H7 | 60.9° | 180.0° |
| H7 | C7 | N9 | H9C | 61.9° | 56.0° |
| H7 | C7 | N9 | H9B | 58.1° | 180.0° |
