1IT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.48Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O8 | sing | 1.35Å | 1.44Å | Aromatic |
| O8 | C7 | sing | 1.35Å | 1.44Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C13 | C12 | 116.7° | 119.7° |
| C13 | C1 | C9 | 122.6° | 120.3° |
| C13 | C1 | C2 | 130.5° | 134.0° |
| C1 | C13 | H13 | 121.6° | 120.2° |
| C13 | C12 | C11 | 121.0° | 120.2° |
| C12 | C13 | H13 | 121.7° | 120.2° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C9 | C1 | C2 | 106.9° | 105.7° |
| C1 | C9 | C10 | 121.2° | 119.1° |
| C1 | C9 | O8 | 110.4° | 108.5° |
| C1 | C2 | C7 | 107.0° | 105.7° |
| C1 | C2 | C3 | 130.5° | 134.0° |
| C12 | C11 | C10 | 121.3° | 120.6° |
| C11 | C12 | H12 | 119.5° | 119.9° |
| C12 | C11 | H11 | 119.3° | 119.8° |
| C11 | C10 | C9 | 117.2° | 120.1° |
| C10 | C11 | H11 | 119.4° | 119.7° |
| C11 | C10 | H10 | 121.4° | 120.0° |
| C10 | C9 | O8 | 128.4° | 132.3° |
| C9 | C10 | H10 | 121.4° | 119.9° |
| C9 | O8 | C7 | 105.3° | 111.5° |
| O8 | C7 | C2 | 110.4° | 108.5° |
| O8 | C7 | C6 | 128.2° | 132.3° |
| C2 | C7 | C6 | 121.4° | 119.1° |
| C7 | C2 | C3 | 122.5° | 120.3° |
| C7 | C6 | C5 | 117.1° | 120.1° |
| C7 | C6 | H6 | 121.4° | 119.9° |
| C2 | C3 | C4 | 116.5° | 119.7° |
| C2 | C3 | H3 | 121.7° | 120.1° |
| C6 | C5 | C4 | 121.2° | 120.6° |
| C5 | C6 | H6 | 121.5° | 119.9° |
| C6 | C5 | H5 | 119.4° | 119.7° |
| C5 | C4 | C3 | 121.2° | 120.1° |
| C4 | C5 | H5 | 119.4° | 119.6° |
| C5 | C4 | H4 | 119.4° | 120.0° |
| C4 | C3 | H3 | 121.7° | 120.1° |
| C3 | C4 | H4 | 119.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C1 | C9 | C2 | 179.8° | 180.0° |
| C1 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C1 | C9 | C10 | 0.1° | 0.0° |
| C13 | C1 | C9 | O8 | 179.9° | 180.0° |
| C13 | C1 | C2 | C7 | 179.9° | 180.0° |
| C13 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C13 | C12 | H12 | 179.8° | 180.0° |
| C12 | C13 | C1 | C9 | 0.2° | 0.0° |
| C12 | C13 | C1 | C2 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C1 | C9 | C10 | C11 | 0.1° | 0.0° |
| C1 | C9 | C10 | O8 | 179.9° | 180.0° |
| C1 | C9 | O8 | C7 | 0.0° | 0.0° |
| C9 | C1 | C2 | C7 | 0.0° | 0.0° |
| C9 | C1 | C2 | C3 | 179.9° | 180.0° |
| C9 | C1 | C13 | H13 | 179.8° | 179.8° |
| C1 | C9 | C10 | H10 | 179.9° | 180.0° |
| C2 | C1 | C9 | C10 | 179.9° | 180.0° |
| C2 | C1 | C9 | O8 | 0.0° | 0.0° |
| C1 | C2 | C7 | O8 | 0.0° | 0.0° |
| C1 | C2 | C7 | C3 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | C13 | H13 | 0.1° | 0.2° |
| C1 | C2 | C3 | H3 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.8° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | O8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C9 | O8 | C7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | O8 | C7 | C2 | 0.0° | 0.0° |
| C9 | O8 | C7 | C6 | 179.9° | 180.0° |
| O8 | C9 | C10 | H10 | 0.0° | 0.0° |
| O8 | C7 | C2 | C6 | 179.9° | 180.0° |
| O8 | C7 | C2 | C3 | 179.9° | 180.0° |
| O8 | C7 | C6 | C5 | 180.0° | 180.0° |
| O8 | C7 | C6 | H6 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.2° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| H11 | C11 | C10 | H10 | 0.2° | 0.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H5 | C5 | C4 | H4 | 0.0° | 0.0° |
