IKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.79Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| C6 | S | sing | 1.81Å | 1.83Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| S | O | doub | 1.42Å | 1.50Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C11 | C12 | C7 | 119.1° | 120.0° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| C11 | C12 | H11 | 120.5° | 120.0° |
| C10 | C9 | C8 | 120.5° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C10 | C9 | H8 | 119.8° | 120.0° |
| C9 | C8 | C7 | 118.9° | 120.0° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| C9 | C8 | H7 | 120.5° | 120.0° |
| C12 | C7 | C8 | 121.0° | 120.0° |
| C12 | C7 | S | 119.9° | 120.0° |
| C7 | C12 | H11 | 120.4° | 120.0° |
| C8 | C7 | S | 119.0° | 120.0° |
| C7 | C8 | H7 | 120.6° | 119.9° |
| C7 | S | C6 | 96.8° | 103.0° |
| C7 | S | O | 107.1° | 103.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | C | 120.3° | 120.0° |
| C4 | C5 | H4 | 119.9° | 120.0° |
| C5 | C4 | H3 | 119.6° | 120.0° |
| C4 | C3 | C6 | 120.4° | 120.0° |
| C4 | C3 | C2 | 118.3° | 120.0° |
| C3 | C4 | H3 | 119.5° | 120.0° |
| C5 | C | C1 | 119.3° | 120.0° |
| C | C5 | H4 | 119.8° | 120.0° |
| C5 | C | H | 120.3° | 120.0° |
| C3 | C6 | S | 105.8° | 109.5° |
| C6 | C3 | C2 | 120.8° | 120.0° |
| C3 | C6 | H6 | 110.4° | 109.5° |
| C3 | C6 | H5 | 110.4° | 109.5° |
| C6 | S | O | 107.0° | 109.4° |
| S | C6 | H6 | 110.4° | 109.5° |
| S | C6 | H5 | 110.4° | 109.5° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C | C1 | C2 | 120.5° | 120.0° |
| C | C1 | H1 | 119.8° | 120.0° |
| C1 | C | H | 120.3° | 120.0° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| H6 | C6 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H10 | 180.0° | 179.8° |
| C11 | C10 | C9 | H9 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.8° | 0.5° |
| C10 | C11 | C12 | C7 | 1.2° | 0.0° |
| C11 | C10 | C9 | H8 | 178.2° | 180.0° |
| C10 | C11 | C12 | H11 | 178.8° | 180.0° |
| C12 | C11 | C10 | C9 | 1.1° | 0.2° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C11 | C12 | C7 | C8 | 2.9° | 0.0° |
| C11 | C12 | C7 | S | 173.1° | 179.7° |
| C12 | C11 | C10 | H9 | 178.9° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.2° | 0.5° |
| C9 | C10 | C11 | H10 | 178.9° | 180.0° |
| C10 | C9 | C8 | H7 | 179.8° | 179.4° |
| C9 | C8 | C7 | C12 | 2.2° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | S | 173.9° | 180.0° |
| C8 | C9 | C10 | H9 | 178.2° | 179.8° |
| C12 | C7 | C8 | S | 176.0° | 179.7° |
| C12 | C7 | S | C6 | 18.4° | 90.3° |
| C12 | C7 | S | O | 128.5° | 155.9° |
| C7 | C12 | C11 | H10 | 178.8° | 179.8° |
| C12 | C7 | C8 | H7 | 177.8° | 179.7° |
| C8 | C7 | S | C6 | 157.7° | 90.0° |
| C8 | C7 | S | O | 47.6° | 23.8° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C8 | C7 | C12 | H11 | 177.1° | 180.0° |
| C7 | S | C6 | C3 | 132.8° | 180.0° |
| C7 | S | C6 | O | 110.2° | 109.0° |
| C7 | S | C6 | H6 | 13.4° | 60.0° |
| C7 | S | C6 | H5 | 107.8° | 60.0° |
| S | C7 | C8 | H7 | 6.1° | 0.0° |
| S | C7 | C12 | H11 | 6.9° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C6 | 170.0° | 179.8° |
| C5 | C4 | C3 | C2 | 1.8° | 0.2° |
| C4 | C5 | C | C1 | 1.1° | 0.0° |
| C4 | C5 | C | H | 178.9° | 180.0° |
| C3 | C4 | C5 | C | 0.2° | 0.2° |
| C4 | C3 | C6 | C2 | 171.7° | 179.9° |
| C4 | C3 | C6 | S | 104.5° | 90.1° |
| C4 | C3 | C2 | C1 | 3.0° | 0.1° |
| C4 | C3 | C2 | H2 | 176.9° | 179.9° |
| C4 | C3 | C6 | H6 | 14.9° | 149.9° |
| C4 | C3 | C6 | H5 | 136.1° | 30.0° |
| C3 | C4 | C5 | H4 | 179.8° | 179.8° |
| C5 | C | C1 | H | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 0.0° | 0.2° |
| C5 | C | C1 | H1 | 180.0° | 180.0° |
| C | C5 | C4 | H3 | 179.8° | 179.9° |
| C3 | C6 | S | H6 | 119.4° | 120.0° |
| C3 | C6 | S | H5 | 119.4° | 120.0° |
| C3 | C6 | S | O | 117.0° | 71.0° |
| C6 | C3 | C2 | C1 | 168.8° | 180.0° |
| C6 | C3 | C2 | H2 | 11.2° | 0.0° |
| C3 | C6 | H6 | H5 | 121.7° | 120.0° |
| C6 | C3 | C4 | H3 | 10.0° | 0.1° |
| S | C6 | C3 | C2 | 67.1° | 90.0° |
| S | C6 | H6 | H5 | 121.7° | 120.0° |
| C3 | C2 | C1 | C | 2.2° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 177.8° | 179.9° |
| C2 | C3 | C6 | H6 | 173.5° | 30.0° |
| C2 | C3 | C6 | H5 | 52.3° | 150.0° |
| C2 | C3 | C4 | H3 | 178.1° | 180.0° |
| O | S | C6 | H6 | 123.6° | 169.0° |
| O | S | C6 | H5 | 2.4° | 49.0° |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C | C1 | C2 | H2 | 177.8° | 179.7° |
| C1 | C | C5 | H4 | 178.9° | 180.0° |
| C2 | C1 | C | H | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 2.2° | 0.0° |
| H1 | C1 | C | H | 0.0° | 0.0° |
| H4 | C5 | C4 | H3 | 0.2° | 0.1° |
| H4 | C5 | C | H | 1.1° | 0.0° |
| H10 | C11 | C10 | H9 | 1.1° | 0.3° |
| H10 | C11 | C12 | H11 | 1.2° | 0.2° |
| H9 | C10 | C9 | H8 | 1.8° | 0.3° |
| H8 | C9 | C8 | H7 | 0.2° | 0.1° |
