A1II2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.38Å | |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| BR | C9 | sing | 1.89Å | 1.90Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.50Å | |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 120.8° | 120.1° |
| N | C | C12 | 120.9° | 120.0° |
| C | N | H8 | 109.5° | 120.0° |
| C | N | H9 | 109.5° | 119.9° |
| C | C1 | C2 | 120.6° | 120.0° |
| C1 | C | C12 | 118.2° | 119.8° |
| C | C1 | H12 | 119.7° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H3 | 119.5° | 119.9° |
| C2 | C1 | H12 | 119.7° | 120.0° |
| C | C12 | C11 | 120.6° | 119.9° |
| C | C12 | H15 | 119.7° | 120.0° |
| C2 | C3 | C11 | 118.6° | 120.2° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C3 | C2 | H3 | 119.5° | 120.0° |
| C12 | C11 | C3 | 121.0° | 120.0° |
| C12 | C11 | H14 | 119.5° | 120.0° |
| C11 | C12 | H15 | 119.7° | 120.0° |
| C11 | C3 | C4 | 120.8° | 119.9° |
| C3 | C11 | H14 | 119.5° | 119.9° |
| C3 | C4 | N1 | 112.1° | 109.4° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C4 | H5 | 108.8° | 109.5° |
| BR | C9 | C8 | 120.3° | 120.4° |
| BR | C9 | C10 | 119.4° | 120.4° |
| C9 | C8 | N2 | 121.7° | 120.7° |
| C8 | C9 | C10 | 120.2° | 119.1° |
| C9 | C8 | H11 | 119.2° | 119.7° |
| C8 | N2 | C7 | 117.8° | 121.7° |
| N2 | C8 | H11 | 119.2° | 119.6° |
| C9 | C10 | C6 | 119.1° | 118.4° |
| C9 | C10 | H13 | 120.5° | 120.8° |
| C4 | N1 | C5 | 113.2° | 111.0° |
| C4 | N1 | H1 | 108.6° | 111.0° |
| N1 | C4 | H4 | 108.8° | 109.5° |
| N1 | C4 | H5 | 108.8° | 109.5° |
| N2 | C7 | C6 | 124.5° | 120.8° |
| N2 | C7 | H10 | 117.7° | 119.6° |
| C10 | C6 | C7 | 116.8° | 119.2° |
| C10 | C6 | C5 | 120.6° | 120.4° |
| C6 | C10 | H13 | 120.4° | 120.8° |
| C7 | C6 | C5 | 122.6° | 120.4° |
| C6 | C7 | H10 | 117.7° | 119.6° |
| N1 | C5 | C6 | 112.0° | 109.5° |
| C5 | N1 | H1 | 108.5° | 111.0° |
| N1 | C5 | H6 | 108.9° | 109.5° |
| N1 | C5 | H7 | 108.9° | 109.4° |
| C6 | C5 | H6 | 108.8° | 109.5° |
| C6 | C5 | H7 | 108.8° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | N | H9 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C12 | 179.2° | 179.9° |
| N | C | C1 | C2 | 179.2° | 179.9° |
| N | C | C12 | C11 | 179.2° | 179.7° |
| C | N | H8 | H9 | 120.0° | 180.0° |
| N | C | C1 | H12 | 0.8° | 0.1° |
| N | C | C12 | H15 | 0.8° | 0.0° |
| C | C1 | C2 | H12 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | C12 | C11 | 0.1° | 0.2° |
| C | C1 | C2 | H3 | 180.0° | 179.6° |
| C1 | C | N | H8 | 180.0° | 180.0° |
| C1 | C | N | H9 | 60.0° | 0.1° |
| C1 | C | C12 | H15 | 179.9° | 180.0° |
| C2 | C1 | C | C12 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.6° |
| C1 | C2 | C3 | C11 | 0.1° | 0.3° |
| C1 | C2 | C3 | C4 | 179.2° | 179.8° |
| C | C12 | C11 | H15 | 180.0° | 179.8° |
| C | C12 | C11 | C3 | 0.0° | 0.5° |
| C12 | C | N | H8 | 0.8° | 0.0° |
| C12 | C | N | H9 | 120.8° | 180.0° |
| C12 | C | C1 | H12 | 179.9° | 180.0° |
| C | C12 | C11 | H14 | 180.0° | 180.0° |
| C2 | C3 | C11 | C12 | 0.1° | 0.5° |
| C2 | C3 | C11 | C4 | 179.3° | 179.9° |
| C2 | C3 | C4 | N1 | 69.7° | 90.0° |
| C2 | C3 | C4 | H4 | 50.7° | 30.0° |
| C2 | C3 | C4 | H5 | 169.9° | 150.0° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C2 | C3 | C11 | H14 | 179.9° | 179.9° |
| C12 | C11 | C3 | H14 | 180.0° | 179.5° |
| C12 | C11 | C3 | C4 | 179.2° | 179.5° |
| C11 | C3 | C4 | N1 | 109.6° | 90.0° |
| C11 | C3 | C2 | H3 | 179.9° | 179.9° |
| C11 | C3 | C4 | H4 | 130.1° | 150.0° |
| C11 | C3 | C4 | H5 | 10.8° | 30.0° |
| C3 | C11 | C12 | H15 | 180.0° | 179.7° |
| C3 | C4 | N1 | H4 | 120.4° | 120.0° |
| C3 | C4 | N1 | H5 | 120.4° | 120.0° |
| C3 | C4 | N1 | C5 | 168.5° | 180.0° |
| C3 | C4 | N1 | H1 | 70.9° | 56.1° |
| C4 | C3 | C2 | H3 | 0.8° | 0.1° |
| C3 | C4 | H4 | H5 | 118.8° | 120.0° |
| C4 | C3 | C11 | H14 | 0.8° | 0.0° |
| BR | C9 | C8 | C10 | 179.0° | 179.7° |
| BR | C9 | C8 | N2 | 179.0° | 180.0° |
| BR | C9 | C10 | C6 | 179.0° | 179.7° |
| BR | C9 | C8 | H11 | 1.0° | 0.3° |
| BR | C9 | C10 | H13 | 1.0° | 0.3° |
| C9 | C8 | N2 | H11 | 180.0° | 179.7° |
| C9 | C8 | N2 | C7 | 0.0° | 0.3° |
| C8 | C9 | C10 | C6 | 0.1° | 0.1° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| N2 | C8 | C9 | C10 | 0.0° | 0.2° |
| C8 | N2 | C7 | C6 | 0.0° | 0.0° |
| C8 | N2 | C7 | H10 | 180.0° | 180.0° |
| C9 | C10 | C6 | H13 | 180.0° | 180.0° |
| C9 | C10 | C6 | C7 | 0.1° | 0.3° |
| C9 | C10 | C6 | C5 | 178.9° | 180.0° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C4 | N1 | C5 | H1 | 120.6° | 124.0° |
| C4 | N1 | C5 | C6 | 71.5° | 180.0° |
| N1 | C4 | H4 | H5 | 118.8° | 120.1° |
| C4 | N1 | C5 | H6 | 48.9° | 59.9° |
| C4 | N1 | C5 | H7 | 168.1° | 60.0° |
| N2 | C7 | C6 | C10 | 0.0° | 0.3° |
| N2 | C7 | C6 | H10 | 180.0° | 179.9° |
| N2 | C7 | C6 | C5 | 178.9° | 180.0° |
| C7 | N2 | C8 | H11 | 180.0° | 180.0° |
| C10 | C6 | C7 | C5 | 179.0° | 179.7° |
| C10 | C6 | C5 | N1 | 93.0° | 90.3° |
| C10 | C6 | C5 | H6 | 27.4° | 149.7° |
| C10 | C6 | C5 | H7 | 146.6° | 29.7° |
| C10 | C6 | C7 | H10 | 180.0° | 179.7° |
| C7 | C6 | C5 | N1 | 85.9° | 90.0° |
| C7 | C6 | C5 | H6 | 153.7° | 30.0° |
| C7 | C6 | C5 | H7 | 34.4° | 150.0° |
| C7 | C6 | C10 | H13 | 179.9° | 179.7° |
| N1 | C5 | C6 | H6 | 120.4° | 120.1° |
| N1 | C5 | C6 | H7 | 120.4° | 120.0° |
| C5 | N1 | C4 | H4 | 48.2° | 60.0° |
| C5 | N1 | C4 | H5 | 71.1° | 60.0° |
| N1 | C5 | H6 | H7 | 118.9° | 119.9° |
| C6 | C5 | N1 | H1 | 167.9° | 56.1° |
| C6 | C5 | H6 | H7 | 118.8° | 120.0° |
| C5 | C6 | C7 | H10 | 1.1° | 0.0° |
| C5 | C6 | C10 | H13 | 1.1° | 0.0° |
| H1 | N1 | C4 | H4 | 168.7° | 63.9° |
| H1 | N1 | C4 | H5 | 49.5° | 176.1° |
| H1 | N1 | C5 | H6 | 71.7° | 176.1° |
| H1 | N1 | C5 | H7 | 47.5° | 63.9° |
| H3 | C2 | C1 | H12 | 0.0° | 0.3° |
| H14 | C11 | C12 | H15 | 0.0° | 0.2° |
