2SX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.46Å | Aromatic |
| C9 | C11 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | BR1 | sing | 1.89Å | 1.91Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| O14 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | O13 | sing | 1.34Å | 1.34Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C6 | 109.6° | 109.9° |
| N7 | C8 | C9 | 109.9° | 109.9° |
| N7 | C8 | H5 | 125.0° | 125.0° |
| C8 | N7 | H6 | 125.2° | 125.0° |
| N7 | C6 | C3 | 134.4° | 133.4° |
| N7 | C6 | C5 | 106.9° | 107.1° |
| C6 | N7 | H6 | 125.2° | 125.1° |
| C6 | C3 | C2 | 119.8° | 119.9° |
| C3 | C6 | C5 | 118.8° | 119.5° |
| C6 | C3 | H7 | 120.1° | 120.1° |
| C3 | C2 | C1 | 121.2° | 120.7° |
| C2 | C3 | H7 | 120.1° | 120.0° |
| C3 | C2 | H8 | 119.4° | 119.7° |
| C8 | C9 | C5 | 106.6° | 107.0° |
| C8 | C9 | C11 | 128.2° | 126.5° |
| C9 | C8 | H5 | 125.0° | 125.1° |
| C6 | C5 | C9 | 106.9° | 106.1° |
| C6 | C5 | C4 | 120.7° | 119.9° |
| C2 | C1 | C4 | 119.4° | 120.3° |
| C2 | C1 | BR1 | 122.7° | 119.8° |
| C1 | C2 | H8 | 119.4° | 119.6° |
| C5 | C9 | C11 | 125.2° | 126.5° |
| C9 | C5 | C4 | 132.4° | 134.0° |
| C9 | C11 | C12 | 112.7° | 109.5° |
| C9 | C11 | H2 | 108.7° | 109.5° |
| C9 | C11 | H3 | 108.7° | 109.5° |
| C5 | C4 | C1 | 120.1° | 119.7° |
| C5 | C4 | H4 | 119.9° | 120.2° |
| C4 | C1 | BR1 | 117.9° | 119.8° |
| C1 | C4 | H4 | 120.0° | 120.1° |
| C11 | C12 | O14 | 121.5° | 120.1° |
| C11 | C12 | O13 | 119.4° | 120.0° |
| C12 | C11 | H2 | 108.7° | 109.5° |
| C12 | C11 | H3 | 108.7° | 109.4° |
| O14 | C12 | O13 | 119.1° | 120.0° |
| C12 | O13 | H1 | 109.5° | 117.1° |
| H2 | C11 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N7 | C6 | H6 | 180.0° | 179.7° |
| C8 | N7 | C6 | C3 | 178.9° | 180.0° |
| N7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 0.7° | 0.4° |
| N7 | C8 | C9 | C5 | 0.7° | 0.1° |
| N7 | C8 | C9 | C11 | 179.5° | 179.7° |
| N7 | C6 | C3 | C5 | 179.6° | 179.5° |
| N7 | C6 | C3 | C2 | 179.9° | 179.5° |
| C6 | N7 | C8 | C9 | 0.9° | 0.3° |
| N7 | C6 | C5 | C9 | 0.3° | 0.3° |
| N7 | C6 | C5 | C4 | 180.0° | 179.6° |
| C6 | N7 | C8 | H5 | 179.1° | 179.8° |
| N7 | C6 | C3 | H7 | 0.1° | 0.0° |
| C6 | C3 | C2 | H7 | 180.0° | 179.5° |
| C6 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C6 | C5 | C9 | 179.4° | 180.0° |
| C3 | C6 | C5 | C4 | 0.3° | 0.0° |
| C3 | C6 | N7 | H6 | 1.1° | 0.3° |
| C6 | C3 | C2 | H8 | 179.4° | 180.0° |
| C2 | C3 | C6 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 0.6° | 0.0° |
| C3 | C2 | C1 | BR1 | 178.9° | 180.0° |
| C8 | C9 | C5 | C6 | 0.2° | 0.2° |
| C8 | C9 | C5 | C11 | 179.8° | 179.8° |
| C8 | C9 | C5 | C4 | 179.5° | 179.8° |
| C8 | C9 | C11 | C12 | 135.8° | 95.2° |
| C8 | C9 | C11 | H2 | 15.3° | 144.7° |
| C8 | C9 | C11 | H3 | 103.8° | 24.7° |
| C9 | C8 | N7 | H6 | 179.1° | 180.0° |
| C6 | C5 | C9 | C4 | 179.7° | 179.9° |
| C6 | C5 | C9 | C11 | 180.0° | 180.0° |
| C6 | C5 | C4 | C1 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | N7 | H6 | 179.2° | 179.9° |
| C5 | C6 | C3 | H7 | 179.6° | 179.6° |
| C2 | C1 | C4 | C5 | 0.4° | 0.0° |
| C2 | C1 | C4 | BR1 | 179.5° | 180.0° |
| C2 | C1 | C4 | H4 | 179.5° | 180.0° |
| C1 | C2 | C3 | H7 | 179.4° | 179.5° |
| C9 | C5 | C4 | C1 | 179.3° | 179.9° |
| C5 | C9 | C11 | C12 | 44.0° | 85.0° |
| C5 | C9 | C11 | H2 | 164.5° | 35.1° |
| C5 | C9 | C11 | H3 | 76.5° | 155.1° |
| C9 | C5 | C4 | H4 | 0.7° | 0.0° |
| C5 | C9 | C8 | H5 | 179.3° | 180.0° |
| C11 | C9 | C5 | C4 | 0.3° | 0.1° |
| C9 | C11 | C12 | H2 | 120.5° | 120.0° |
| C9 | C11 | C12 | H3 | 120.5° | 120.0° |
| C9 | C11 | C12 | O14 | 47.3° | 0.1° |
| C9 | C11 | C12 | O13 | 132.4° | 179.7° |
| C9 | C11 | H2 | H3 | 118.6° | 120.0° |
| C11 | C9 | C8 | H5 | 0.5° | 0.2° |
| C5 | C4 | C1 | H4 | 180.0° | 180.0° |
| C5 | C4 | C1 | BR1 | 179.0° | 180.0° |
| C4 | C1 | C2 | H8 | 179.4° | 180.0° |
| BR1 | C1 | C4 | H4 | 1.0° | 0.0° |
| BR1 | C1 | C2 | H8 | 1.2° | 0.0° |
| C11 | C12 | O14 | O13 | 179.7° | 179.8° |
| C11 | C12 | O13 | H1 | 179.7° | 179.7° |
| C12 | C11 | H2 | H3 | 118.5° | 120.0° |
| O14 | C12 | O13 | H1 | 0.0° | 0.1° |
| O14 | C12 | C11 | H2 | 73.1° | 119.9° |
| O14 | C12 | C11 | H3 | 167.8° | 120.0° |
| O13 | C12 | C11 | H2 | 107.2° | 60.3° |
| O13 | C12 | C11 | H3 | 11.9° | 59.8° |
| H5 | C8 | N7 | H6 | 0.9° | 0.0° |
| H7 | C3 | C2 | H8 | 0.6° | 0.5° |
