IU9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.73Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | F | sing | 1.35Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C | SE | sing | 1.96Å | 2.04Å | |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| SE | H | sing | 1.56Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C11 | 118.4° | 120.1° |
| CL | C12 | C7 | 119.7° | 120.0° |
| C11 | C12 | C7 | 122.0° | 119.9° |
| C12 | C11 | C10 | 117.4° | 120.1° |
| C12 | C11 | H8 | 121.3° | 120.0° |
| C12 | C7 | C8 | 118.3° | 119.9° |
| C12 | C7 | N | 118.5° | 120.1° |
| C11 | C10 | F | 117.9° | 120.0° |
| C11 | C10 | C9 | 123.3° | 120.1° |
| C10 | C11 | H8 | 121.3° | 120.0° |
| F | C10 | C9 | 118.8° | 119.9° |
| C10 | C9 | C8 | 118.5° | 120.1° |
| C10 | C9 | H7 | 120.7° | 120.0° |
| C9 | C8 | C7 | 120.4° | 119.9° |
| C8 | C9 | H7 | 120.8° | 119.9° |
| C9 | C8 | H6 | 119.8° | 120.1° |
| C8 | C7 | N | 123.1° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.0° |
| C7 | N | C6 | 131.2° | 120.0° |
| C7 | N | H5 | 114.4° | 120.0° |
| N | C6 | O | 127.1° | 120.0° |
| N | C6 | C5 | 114.9° | 120.0° |
| C6 | N | H5 | 114.4° | 120.0° |
| O | C6 | C5 | 118.0° | 120.0° |
| C6 | C5 | C | 110.2° | 120.1° |
| C6 | C5 | C4 | 129.5° | 120.2° |
| C | C5 | C4 | 120.2° | 119.7° |
| C5 | C | SE | 119.2° | 120.1° |
| C5 | C | C1 | 119.5° | 119.8° |
| C5 | C4 | C3 | 119.5° | 119.8° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| SE | C | C1 | 121.3° | 120.1° |
| C | SE | H | 109.5° | 101.0° |
| C | C1 | C2 | 120.3° | 120.2° |
| C | C1 | H1 | 119.9° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.1° |
| C3 | C4 | H4 | 120.3° | 120.1° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C2 | C1 | 120.4° | 120.3° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.8° | 119.8° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| C2 | C1 | H1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C11 | C7 | 180.0° | 179.7° |
| CL | C12 | C11 | C10 | 177.6° | 180.0° |
| CL | C12 | C7 | C8 | 175.6° | 179.8° |
| CL | C12 | C7 | N | 9.2° | 0.1° |
| CL | C12 | C11 | H8 | 2.4° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | F | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 1.8° | 0.0° |
| C11 | C12 | C7 | C8 | 4.4° | 0.5° |
| C11 | C12 | C7 | N | 170.8° | 179.8° |
| C7 | C12 | C11 | C10 | 2.4° | 0.3° |
| C12 | C7 | C8 | C9 | 2.4° | 0.5° |
| C12 | C7 | C8 | N | 175.0° | 179.7° |
| C12 | C7 | N | C6 | 115.6° | 145.0° |
| C7 | C12 | C11 | H8 | 177.6° | 179.7° |
| C12 | C7 | C8 | H6 | 177.6° | 179.7° |
| C12 | C7 | N | H5 | 64.3° | 35.0° |
| C11 | C10 | F | C9 | 178.1° | 180.0° |
| C11 | C10 | C9 | C8 | 3.7° | 0.0° |
| C11 | C10 | C9 | H7 | 176.3° | 180.0° |
| F | C10 | C9 | C8 | 178.4° | 180.0° |
| F | C10 | C11 | H8 | 0.2° | 0.0° |
| F | C10 | C9 | H7 | 1.6° | 0.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.3° |
| C9 | C10 | C11 | H8 | 178.2° | 180.0° |
| C10 | C9 | C8 | H6 | 178.6° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.7° |
| C9 | C8 | C7 | N | 172.6° | 179.8° |
| C8 | C7 | N | C6 | 59.4° | 34.6° |
| C7 | C8 | C9 | H7 | 178.6° | 179.7° |
| C8 | C7 | N | H5 | 120.7° | 145.3° |
| C7 | N | C6 | H5 | 180.0° | 180.0° |
| C7 | N | C6 | O | 3.8° | 4.5° |
| C7 | N | C6 | C5 | 174.7° | 175.5° |
| N | C7 | C8 | H6 | 7.5° | 0.0° |
| N | C6 | O | C5 | 178.5° | 180.0° |
| N | C6 | C5 | C | 176.8° | 180.0° |
| N | C6 | C5 | C4 | 1.1° | 0.3° |
| O | C6 | C5 | C | 1.8° | 0.0° |
| O | C6 | C5 | C4 | 179.8° | 179.7° |
| O | C6 | N | H5 | 176.2° | 175.5° |
| C6 | C5 | C | C4 | 178.2° | 179.7° |
| C6 | C5 | C | SE | 3.8° | 0.0° |
| C6 | C5 | C | C1 | 177.6° | 180.0° |
| C6 | C5 | C4 | C3 | 175.9° | 180.0° |
| C5 | C6 | N | H5 | 5.3° | 4.5° |
| C6 | C5 | C4 | H4 | 4.1° | 0.0° |
| C5 | C | SE | C1 | 178.6° | 180.0° |
| C | C5 | C4 | C3 | 1.8° | 0.3° |
| C5 | C | C1 | C2 | 1.2° | 0.0° |
| C | C5 | C4 | H4 | 178.2° | 179.8° |
| C5 | C | C1 | H1 | 178.8° | 180.0° |
| C5 | C | SE | H | 180.0° | 90.0° |
| C4 | C5 | C | SE | 178.1° | 179.7° |
| C4 | C5 | C | C1 | 0.6° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.1° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| SE | C | C1 | C2 | 179.8° | 179.9° |
| SE | C | C1 | H1 | 0.2° | 0.0° |
| C | C1 | C2 | C3 | 1.7° | 0.2° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | H2 | 178.3° | 180.0° |
| C1 | C | SE | H | 1.3° | 90.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.5° | 0.2° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.8° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C3 | C2 | C1 | H1 | 178.3° | 179.8° |
| C1 | C2 | C3 | H3 | 179.6° | 179.8° |
| H7 | C9 | C8 | H6 | 1.4° | 0.0° |
| H4 | C4 | C3 | H3 | 1.3° | 0.0° |
| H3 | C3 | C2 | H2 | 0.4° | 0.0° |
| H2 | C2 | C1 | H1 | 1.7° | 0.0° |
