A1ICF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| O19 | C17 | doub | 1.22Å | 1.25Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.53Å | |
| C17 | O18 | sing | 1.35Å | 1.26Å | |
| C16 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.55Å | |
| C10 | N09 | doub | 1.29Å | 1.46Å | |
| N09 | O08 | sing | 1.42Å | 1.42Å | |
| O08 | C07 | sing | 1.43Å | 1.41Å | |
| C07 | C03 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.41Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | CL20 | sing | 1.74Å | 1.79Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| O18 | H14 | sing | 0.97Å | 0.95Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.9° | 120.4° |
| C14 | C15 | C16 | 121.2° | 120.0° |
| C15 | C14 | H5 | 120.0° | 119.8° |
| C14 | C15 | H6 | 119.4° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.5° |
| C14 | C13 | H4 | 120.3° | 119.8° |
| C13 | C14 | H5 | 120.1° | 119.8° |
| C15 | C16 | C17 | 116.5° | 120.2° |
| C15 | C16 | C11 | 118.6° | 119.6° |
| C16 | C15 | H6 | 119.4° | 120.1° |
| O19 | C17 | C16 | 118.4° | 120.0° |
| O19 | C17 | O18 | 118.0° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C13 | C12 | H3 | 119.5° | 120.0° |
| C12 | C13 | H4 | 120.3° | 119.8° |
| C16 | C17 | O18 | 123.6° | 120.0° |
| C17 | C16 | C11 | 124.9° | 120.2° |
| C17 | O18 | H14 | 109.5° | 117.0° |
| C16 | C11 | C12 | 119.8° | 119.5° |
| C16 | C11 | C10 | 123.0° | 120.2° |
| C12 | C11 | C10 | 117.1° | 120.2° |
| C11 | C12 | H3 | 119.5° | 120.0° |
| C11 | C10 | N09 | 109.4° | 120.0° |
| C11 | C10 | H1 | 125.3° | 120.0° |
| C10 | N09 | O08 | 107.9° | 120.0° |
| N09 | C10 | H1 | 125.3° | 120.0° |
| N09 | O08 | C07 | 110.6° | 114.0° |
| O08 | C07 | C03 | 108.4° | 109.5° |
| O08 | C07 | H11 | 109.7° | 109.5° |
| O08 | C07 | H12 | 109.7° | 109.5° |
| C07 | C03 | C02 | 118.8° | 120.0° |
| C07 | C03 | C04 | 121.5° | 120.0° |
| C03 | C07 | H11 | 109.8° | 109.4° |
| C03 | C07 | H12 | 109.8° | 109.5° |
| C03 | C02 | C01 | 120.5° | 120.0° |
| C02 | C03 | C04 | 119.7° | 120.0° |
| C03 | C02 | H8 | 119.7° | 120.0° |
| C02 | C01 | C06 | 120.0° | 120.1° |
| C02 | C01 | H7 | 120.0° | 119.9° |
| C01 | C02 | H8 | 119.8° | 120.0° |
| C03 | C04 | CL20 | 121.1° | 120.0° |
| C03 | C04 | C05 | 119.7° | 120.0° |
| C01 | C06 | C05 | 119.8° | 120.0° |
| C06 | C01 | H7 | 120.0° | 120.0° |
| C01 | C06 | H10 | 120.1° | 120.0° |
| CL20 | C04 | C05 | 119.1° | 120.0° |
| C04 | C05 | C06 | 120.2° | 120.0° |
| C04 | C05 | H9 | 119.9° | 120.1° |
| C06 | C05 | H9 | 119.9° | 120.0° |
| C05 | C06 | H10 | 120.1° | 120.0° |
| H11 | C07 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H5 | 180.0° | 179.8° |
| C14 | C15 | C16 | H6 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C14 | C15 | C16 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | H4 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H3 | 179.8° | 179.9° |
| C13 | C14 | C15 | H6 | 179.7° | 180.0° |
| C15 | C16 | C17 | O19 | 2.3° | 174.0° |
| C15 | C16 | C17 | C11 | 179.9° | 179.5° |
| C15 | C16 | C17 | O18 | 177.4° | 6.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C16 | C11 | C10 | 179.9° | 179.8° |
| C16 | C15 | C14 | H5 | 179.7° | 180.0° |
| O19 | C17 | C16 | O18 | 179.8° | 180.0° |
| O19 | C17 | C16 | C11 | 177.7° | 5.4° |
| O19 | C17 | O18 | H14 | 0.0° | 0.0° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C13 | C12 | C11 | H3 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.9° | 180.0° |
| C12 | C13 | C14 | H5 | 179.7° | 179.7° |
| C17 | C16 | C11 | C12 | 179.8° | 180.0° |
| C17 | C16 | C11 | C10 | 0.2° | 0.3° |
| C17 | C16 | C15 | H6 | 0.3° | 0.3° |
| C16 | C17 | O18 | H14 | 179.8° | 180.0° |
| O18 | C17 | C16 | C11 | 2.5° | 174.6° |
| C16 | C11 | C12 | C10 | 180.0° | 179.7° |
| C16 | C11 | C10 | N09 | 160.9° | 173.9° |
| C16 | C11 | C12 | H3 | 179.9° | 179.8° |
| C11 | C16 | C15 | H6 | 179.8° | 179.7° |
| C16 | C11 | C10 | H1 | 19.1° | 6.5° |
| C12 | C11 | C10 | N09 | 19.2° | 5.8° |
| C11 | C12 | C13 | H4 | 179.8° | 180.0° |
| C12 | C11 | C10 | H1 | 160.8° | 173.9° |
| C11 | C10 | N09 | H1 | 180.0° | 179.7° |
| C11 | C10 | N09 | O08 | 139.1° | 179.7° |
| C10 | C11 | C12 | H3 | 0.1° | 0.1° |
| C10 | N09 | O08 | C07 | 167.0° | 180.0° |
| N09 | O08 | C07 | C03 | 122.2° | 180.0° |
| N09 | O08 | C07 | H11 | 2.3° | 60.0° |
| N09 | O08 | C07 | H12 | 118.0° | 60.0° |
| O08 | N09 | C10 | H1 | 40.9° | 0.0° |
| O08 | C07 | C03 | H11 | 119.8° | 120.0° |
| O08 | C07 | C03 | H12 | 119.8° | 120.0° |
| O08 | C07 | C03 | C02 | 31.4° | 0.0° |
| O08 | C07 | C03 | C04 | 148.4° | 180.0° |
| O08 | C07 | H11 | H12 | 120.5° | 120.0° |
| C07 | C03 | C02 | C04 | 179.9° | 180.0° |
| C07 | C03 | C02 | C01 | 179.8° | 180.0° |
| C07 | C03 | C04 | CL20 | 0.2° | 0.0° |
| C07 | C03 | C04 | C05 | 179.7° | 179.9° |
| C07 | C03 | C02 | H8 | 0.2° | 0.1° |
| C03 | C07 | H11 | H12 | 120.5° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.4° | 0.0° |
| C02 | C03 | C04 | CL20 | 179.7° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | H7 | 179.6° | 179.7° |
| C02 | C03 | C07 | H11 | 88.4° | 120.0° |
| C02 | C03 | C07 | H12 | 151.2° | 120.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | H7 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.8° | 0.0° |
| C02 | C01 | C06 | H10 | 179.2° | 179.7° |
| C03 | C04 | CL20 | C05 | 179.5° | 179.9° |
| C03 | C04 | C05 | C06 | 0.6° | 0.1° |
| C04 | C03 | C02 | H8 | 179.9° | 179.9° |
| C03 | C04 | C05 | H9 | 179.4° | 180.0° |
| C04 | C03 | C07 | H11 | 91.7° | 60.0° |
| C04 | C03 | C07 | H12 | 28.6° | 60.0° |
| C01 | C06 | C05 | C04 | 0.9° | 0.1° |
| C01 | C06 | C05 | H10 | 180.0° | 179.8° |
| C06 | C01 | C02 | H8 | 179.6° | 179.9° |
| C01 | C06 | C05 | H9 | 179.1° | 180.0° |
| CL20 | C04 | C05 | C06 | 179.9° | 180.0° |
| CL20 | C04 | C05 | H9 | 0.1° | 0.1° |
| C04 | C05 | C06 | H9 | 180.0° | 179.9° |
| C04 | C05 | C06 | H10 | 179.1° | 179.7° |
| C05 | C06 | C01 | H7 | 179.2° | 179.7° |
| H3 | C12 | C13 | H4 | 0.2° | 0.1° |
| H4 | C13 | C14 | H5 | 0.3° | 0.3° |
| H5 | C14 | C15 | H6 | 0.3° | 0.3° |
| H7 | C01 | C02 | H8 | 0.4° | 0.3° |
| H7 | C01 | C06 | H10 | 0.8° | 0.1° |
| H9 | C05 | C06 | H10 | 0.9° | 0.2° |
