41I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C14 | sing | 1.74Å | 1.74Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O2 | sing | 1.36Å | 1.42Å | |
| O2 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.40Å | 1.44Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C6 | N | sing | 1.34Å | 1.41Å | |
| C9 | C10 | sing | 1.48Å | 1.48Å | |
| C9 | N1 | doub | 1.32Å | 1.33Å | |
| C10 | N2 | sing | 1.35Å | 1.33Å | |
| C10 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | N | sing | 1.28Å | 1.40Å | |
| N | C3 | sing | 1.40Å | 1.43Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C14 | C13 | 119.4° | 119.9° |
| CL | C14 | C15 | 119.2° | 119.9° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C14 | C13 | C12 | 119.3° | 120.0° |
| C14 | C13 | H13 | 120.4° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C11 | C16 | 120.4° | 119.9° |
| C12 | C11 | O2 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C15 | C16 | C11 | 119.8° | 120.0° |
| C16 | C15 | H15 | 120.3° | 119.9° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C11 | O2 | 119.7° | 120.1° |
| C11 | C16 | H16 | 120.1° | 120.1° |
| C11 | O2 | C8 | 120.3° | 118.0° |
| O2 | C8 | C7 | 122.6° | 121.3° |
| O2 | C8 | C9 | 117.4° | 121.2° |
| C7 | C8 | C9 | 119.9° | 117.5° |
| C8 | C7 | C6 | 121.9° | 117.8° |
| C8 | C7 | H7 | 119.1° | 121.1° |
| C8 | C9 | C10 | 122.4° | 120.3° |
| C8 | C9 | N1 | 119.7° | 119.3° |
| C7 | C6 | O | 125.7° | 119.9° |
| C7 | C6 | N | 113.9° | 120.3° |
| C6 | C7 | H7 | 119.1° | 121.1° |
| O | C6 | N | 120.4° | 119.8° |
| C6 | N | N1 | 125.5° | 122.9° |
| C6 | N | C3 | 120.7° | 118.6° |
| C10 | C9 | N1 | 117.9° | 120.3° |
| C9 | C10 | N2 | 116.4° | 120.0° |
| C9 | C10 | O1 | 120.6° | 120.0° |
| C9 | N1 | N | 119.0° | 122.3° |
| N2 | C10 | O1 | 123.0° | 120.0° |
| C10 | N2 | H21N | 120.0° | 120.0° |
| C10 | N2 | H22N | 120.0° | 120.0° |
| N1 | N | C3 | 113.5° | 118.5° |
| N | C3 | C2 | 119.9° | 120.1° |
| N | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.8° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H4 | 120.2° | 120.1° |
| C2 | C1 | C | 120.4° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C | C5 | 120.0° | 120.1° |
| C | C1 | H1 | 119.8° | 120.0° |
| C1 | C | H | 120.0° | 119.9° |
| C4 | C5 | C | 120.4° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C5 | C | H | 120.0° | 119.9° |
| C | C5 | H5 | 119.8° | 120.0° |
| H21N | N2 | H22N | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C14 | C13 | C15 | 179.2° | 179.8° |
| CL | C14 | C13 | C12 | 177.8° | 180.0° |
| CL | C14 | C15 | C16 | 178.5° | 180.0° |
| CL | C14 | C13 | H13 | 2.2° | 0.0° |
| CL | C14 | C15 | H15 | 1.5° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.2° |
| C13 | C14 | C15 | H15 | 179.2° | 179.8° |
| C14 | C13 | C12 | H12 | 179.7° | 179.9° |
| C15 | C14 | C13 | C12 | 1.4° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.0° |
| C15 | C14 | C13 | H13 | 178.6° | 179.8° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 1.5° | 0.3° |
| C13 | C12 | C11 | O2 | 178.3° | 180.0° |
| C12 | C11 | C16 | C15 | 2.2° | 0.3° |
| C12 | C11 | C16 | O2 | 176.8° | 179.8° |
| C12 | C11 | O2 | C8 | 107.8° | 5.6° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C11 | C16 | H16 | 177.8° | 179.7° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | O2 | 179.0° | 180.0° |
| C16 | C11 | O2 | C8 | 75.4° | 174.7° |
| C11 | C16 | C15 | H15 | 179.0° | 180.0° |
| C16 | C11 | C12 | H12 | 178.5° | 179.7° |
| C11 | O2 | C8 | C7 | 17.7° | 110.7° |
| C11 | O2 | C8 | C9 | 165.6° | 69.6° |
| O2 | C11 | C12 | H12 | 1.7° | 0.1° |
| O2 | C11 | C16 | H16 | 1.0° | 0.0° |
| O2 | C8 | C7 | C9 | 176.6° | 179.7° |
| O2 | C8 | C7 | C6 | 179.5° | 180.0° |
| O2 | C8 | C9 | C10 | 1.6° | 0.1° |
| O2 | C8 | C9 | N1 | 178.9° | 180.0° |
| O2 | C8 | C7 | H7 | 0.5° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | O | 179.3° | 180.0° |
| C8 | C7 | C6 | N | 1.3° | 0.1° |
| C7 | C8 | C9 | C10 | 178.4° | 179.8° |
| C7 | C8 | C9 | N1 | 2.1° | 0.3° |
| C9 | C8 | C7 | C6 | 2.9° | 0.3° |
| C8 | C9 | C10 | N1 | 179.5° | 180.0° |
| C8 | C9 | C10 | N2 | 47.6° | 180.0° |
| C8 | C9 | C10 | O1 | 132.6° | 0.0° |
| C8 | C9 | N1 | N | 0.4° | 0.0° |
| C9 | C8 | C7 | H7 | 177.1° | 179.8° |
| C7 | C6 | O | N | 179.4° | 179.9° |
| C7 | C6 | N | N1 | 1.3° | 0.2° |
| C7 | C6 | N | C3 | 175.9° | 180.0° |
| O | C6 | N | N1 | 178.1° | 179.7° |
| O | C6 | N | C3 | 3.6° | 0.1° |
| O | C6 | C7 | H7 | 0.7° | 0.1° |
| C6 | N | N1 | C9 | 2.1° | 0.2° |
| C6 | N | N1 | C3 | 174.9° | 179.8° |
| C6 | N | C3 | C2 | 97.6° | 130.9° |
| C6 | N | C3 | C4 | 77.9° | 49.3° |
| N | C6 | C7 | H7 | 178.7° | 180.0° |
| C9 | C10 | N2 | O1 | 179.8° | 180.0° |
| C10 | C9 | N1 | N | 179.2° | 180.0° |
| C9 | C10 | N2 | H21N | 179.9° | 0.1° |
| C9 | C10 | N2 | H22N | 0.1° | 180.0° |
| N1 | C9 | C10 | N2 | 132.9° | 0.0° |
| N1 | C9 | C10 | O1 | 47.0° | 179.9° |
| C9 | N1 | N | C3 | 177.0° | 180.0° |
| C10 | N2 | H21N | H22N | 180.0° | 179.9° |
| O1 | C10 | N2 | H21N | 0.0° | 180.0° |
| O1 | C10 | N2 | H22N | 180.0° | 0.1° |
| N1 | N | C3 | C2 | 77.5° | 48.8° |
| N1 | N | C3 | C4 | 107.0° | 130.9° |
| N | C3 | C2 | C4 | 175.5° | 179.7° |
| N | C3 | C2 | C1 | 177.3° | 180.0° |
| N | C3 | C4 | C5 | 177.5° | 180.0° |
| N | C3 | C2 | H2 | 2.7° | 0.0° |
| N | C3 | C4 | H4 | 2.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.6° | 0.1° |
| C2 | C3 | C4 | C5 | 1.9° | 0.3° |
| C2 | C3 | C4 | H4 | 178.0° | 179.7° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 1.1° | 0.1° |
| C4 | C3 | C2 | H2 | 178.2° | 179.7° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.3° | 0.3° |
| C2 | C1 | C | H | 179.7° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.2° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C | C5 | H5 | 179.9° | 179.7° |
| C4 | C5 | C | H5 | 180.0° | 179.9° |
| C4 | C5 | C | H | 179.9° | 179.9° |
| C | C5 | C4 | H4 | 178.9° | 180.0° |
| C5 | C | C1 | H1 | 179.7° | 179.8° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| H15 | C15 | C16 | H16 | 1.0° | 0.0° |
| H2 | C2 | C1 | H1 | 0.6° | 0.0° |
| H4 | C4 | C5 | H5 | 1.0° | 0.1° |
| H1 | C1 | C | H | 0.3° | 0.1° |
| H | C | C5 | H5 | 0.1° | 0.0° |
