A1IBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SE1 | C2 | sing | 1.96Å | 1.86Å | |
| C2 | C3 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.52Å | |
| C4 | O5 | sing | 1.35Å | 1.32Å | |
| C4 | O6 | doub | 1.22Å | 1.27Å | |
| C3 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C2 | sing | 1.38Å | 1.46Å | Aromatic |
| SE1 | H1 | sing | 1.56Å | 1.46Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SE1 | C2 | C3 | 130.1° | 120.1° |
| SE1 | C2 | C10 | 113.6° | 120.1° |
| C2 | SE1 | H1 | 109.5° | 101.0° |
| C2 | C3 | C4 | 124.9° | 120.2° |
| C2 | C3 | C7 | 121.0° | 119.7° |
| C3 | C2 | C10 | 115.5° | 119.9° |
| C3 | C4 | O5 | 116.1° | 120.0° |
| C3 | C4 | O6 | 117.3° | 120.0° |
| C4 | C3 | C7 | 113.7° | 120.1° |
| O5 | C4 | O6 | 126.5° | 119.9° |
| C4 | O5 | H2 | 109.5° | 117.0° |
| C3 | C7 | C8 | 121.0° | 119.9° |
| C3 | C7 | H7 | 119.5° | 120.1° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C8 | C7 | H7 | 119.5° | 120.1° |
| C7 | C8 | H8 | 119.7° | 119.9° |
| C8 | C9 | C10 | 120.6° | 120.3° |
| C9 | C8 | H8 | 119.7° | 119.9° |
| C8 | C9 | H9 | 119.7° | 119.9° |
| C9 | C10 | C2 | 121.2° | 120.1° |
| C10 | C9 | H9 | 119.7° | 119.8° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C2 | C10 | H10 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SE1 | C2 | C3 | C10 | 169.4° | 179.8° |
| SE1 | C2 | C3 | C4 | 20.4° | 0.0° |
| SE1 | C2 | C3 | C7 | 167.0° | 180.0° |
| SE1 | C2 | C10 | C9 | 169.4° | 179.8° |
| SE1 | C2 | C10 | H10 | 10.6° | 0.2° |
| C2 | C3 | C4 | C7 | 173.0° | 180.0° |
| C2 | C3 | C4 | O5 | 130.6° | 180.0° |
| C2 | C3 | C4 | O6 | 46.4° | 0.0° |
| C2 | C3 | C7 | C8 | 1.9° | 0.0° |
| C3 | C2 | C10 | C9 | 1.8° | 0.4° |
| C3 | C2 | SE1 | H1 | 180.0° | 90.0° |
| C2 | C3 | C7 | H7 | 178.2° | 180.0° |
| C3 | C2 | C10 | H10 | 178.2° | 180.0° |
| C3 | C4 | O5 | O6 | 176.7° | 179.9° |
| C4 | C3 | C7 | C8 | 171.5° | 180.0° |
| C4 | C3 | C2 | C10 | 170.2° | 179.8° |
| C3 | C4 | O5 | H2 | 176.7° | 180.0° |
| C4 | C3 | C7 | H7 | 8.5° | 0.0° |
| O5 | C4 | C3 | C7 | 42.4° | 0.0° |
| O6 | C4 | C3 | C7 | 140.6° | 179.9° |
| O6 | C4 | O5 | H2 | 0.0° | 0.0° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C3 | C2 | C10 | 2.3° | 0.2° |
| C3 | C7 | C8 | H8 | 179.3° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | H9 | 179.9° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C2 | 0.7° | 0.4° |
| C9 | C8 | C7 | H7 | 179.3° | 180.0° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C9 | C10 | C2 | H10 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 179.9° | 179.8° |
| C10 | C2 | SE1 | H1 | 10.5° | 90.2° |
| C2 | C10 | C9 | H9 | 179.3° | 179.7° |
| H7 | C7 | C8 | H8 | 0.6° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.8° | 0.1° |
