8IT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C12 | doub | 1.21Å | 1.25Å | |
| C12 | O2 | sing | 1.34Å | 1.24Å | |
| C12 | C11 | sing | 1.51Å | 1.54Å | |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C3 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C5 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.35Å | |
| C1 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C12 | O2 | 123.7° | 120.0° |
| O1 | C12 | C11 | 118.2° | 120.0° |
| O2 | C12 | C11 | 118.1° | 120.0° |
| C12 | O2 | H13 | 109.5° | 117.1° |
| C12 | C11 | C13 | 112.4° | 109.5° |
| C12 | C11 | C8 | 111.6° | 109.4° |
| C12 | C11 | H6 | 106.2° | 109.5° |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C7 | C6 | C5 | 121.6° | 119.9° |
| C7 | C6 | H1 | 119.2° | 120.0° |
| C6 | C7 | H2 | 119.6° | 119.9° |
| C7 | C8 | C11 | 120.6° | 119.8° |
| C7 | C8 | C9 | 118.6° | 120.3° |
| C8 | C7 | H2 | 119.6° | 119.9° |
| C14 | C13 | C11 | 112.6° | 109.4° |
| C14 | C13 | H3 | 108.7° | 109.5° |
| C14 | C13 | H4 | 108.7° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.4° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| C13 | C11 | C8 | 113.2° | 109.5° |
| C11 | C13 | H3 | 108.7° | 109.5° |
| C11 | C13 | H4 | 108.7° | 109.4° |
| C13 | C11 | H6 | 106.4° | 109.5° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C6 | C5 | C10 | 115.9° | 119.7° |
| C5 | C6 | H1 | 119.2° | 120.0° |
| C11 | C8 | C9 | 120.7° | 119.9° |
| C8 | C11 | H6 | 106.4° | 109.5° |
| N2 | C3 | C4 | 123.6° | 119.0° |
| C3 | N2 | C2 | 115.8° | 120.9° |
| N2 | C3 | H11 | 118.2° | 120.5° |
| C3 | C4 | C5 | 122.2° | 121.0° |
| C3 | C4 | C1 | 114.4° | 118.2° |
| C4 | C3 | H11 | 118.2° | 120.5° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C8 | C9 | H12 | 120.3° | 120.0° |
| N2 | C2 | N1 | 126.8° | 122.0° |
| N2 | C2 | H10 | 116.6° | 119.0° |
| C4 | C5 | C10 | 123.4° | 120.1° |
| C5 | C4 | C1 | 123.4° | 120.9° |
| C5 | C10 | C9 | 123.5° | 119.8° |
| C5 | C10 | F1 | 118.9° | 120.1° |
| C4 | C1 | N1 | 123.6° | 118.9° |
| C4 | C1 | H5 | 118.2° | 120.6° |
| C2 | N1 | C1 | 115.8° | 121.0° |
| N1 | C2 | H10 | 116.6° | 119.0° |
| C9 | C10 | F1 | 117.6° | 120.1° |
| C10 | C9 | H12 | 120.3° | 120.0° |
| N1 | C1 | H5 | 118.2° | 120.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.4° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C12 | O2 | C11 | 179.5° | 180.0° |
| O1 | C12 | C11 | C13 | 11.9° | 0.0° |
| O1 | C12 | C11 | C8 | 116.5° | 120.0° |
| O1 | C12 | C11 | H6 | 127.9° | 120.0° |
| O1 | C12 | O2 | H13 | 0.0° | 0.0° |
| O2 | C12 | C11 | C13 | 167.6° | 180.0° |
| O2 | C12 | C11 | C8 | 64.0° | 60.0° |
| O2 | C12 | C11 | H6 | 51.6° | 60.0° |
| C12 | C11 | C8 | C7 | 80.5° | 120.0° |
| C12 | C11 | C13 | C14 | 72.7° | 65.0° |
| C12 | C11 | C13 | C8 | 127.6° | 119.9° |
| C12 | C11 | C13 | H6 | 115.9° | 120.0° |
| C12 | C11 | C8 | H6 | 115.5° | 120.0° |
| C12 | C11 | C8 | C9 | 101.2° | 60.0° |
| C12 | C11 | C13 | H3 | 47.7° | 175.0° |
| C12 | C11 | C13 | H4 | 166.8° | 55.0° |
| C11 | C12 | O2 | H13 | 179.5° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 179.1° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C5 | C4 | 179.2° | 179.9° |
| C7 | C6 | C5 | C10 | 1.6° | 0.4° |
| C7 | C8 | C11 | C13 | 47.6° | 120.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C7 | C8 | C11 | C9 | 178.3° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.3° |
| C8 | C7 | C6 | H1 | 179.4° | 179.9° |
| C7 | C8 | C11 | H6 | 164.1° | 0.0° |
| C7 | C8 | C9 | H12 | 179.1° | 180.0° |
| C14 | C13 | C11 | H3 | 120.4° | 120.0° |
| C14 | C13 | C11 | H4 | 120.5° | 120.0° |
| C14 | C13 | C11 | C8 | 159.7° | 175.0° |
| C14 | C13 | H3 | H4 | 118.6° | 120.1° |
| C14 | C13 | C11 | H6 | 43.2° | 55.0° |
| C13 | C14 | H7 | H8 | 120.0° | 119.9° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C11 | C8 | H6 | 116.5° | 120.0° |
| C13 | C11 | C8 | C9 | 130.8° | 59.9° |
| C11 | C13 | H3 | H4 | 118.6° | 120.0° |
| C11 | C13 | C14 | H7 | 180.0° | 60.0° |
| C11 | C13 | C14 | H8 | 60.0° | 180.0° |
| C11 | C13 | C14 | H9 | 60.0° | 60.0° |
| C6 | C5 | C4 | C3 | 27.4° | 130.3° |
| C6 | C5 | C4 | C10 | 177.4° | 179.7° |
| C6 | C5 | C4 | C1 | 151.1° | 49.7° |
| C6 | C5 | C10 | C9 | 1.4° | 0.7° |
| C6 | C5 | C10 | F1 | 178.9° | 179.7° |
| C5 | C6 | C7 | H2 | 179.4° | 180.0° |
| C11 | C8 | C9 | C10 | 179.3° | 179.6° |
| C11 | C8 | C7 | H2 | 1.0° | 0.1° |
| C8 | C11 | C13 | H3 | 79.9° | 55.0° |
| C8 | C11 | C13 | H4 | 39.2° | 65.0° |
| C11 | C8 | C9 | H12 | 0.7° | 0.0° |
| N2 | C3 | C4 | H11 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 179.8° | 180.0° |
| N2 | C3 | C4 | C1 | 1.2° | 0.0° |
| C3 | N2 | C2 | N1 | 0.1° | 0.0° |
| C3 | N2 | C2 | H10 | 179.9° | 180.0° |
| C4 | C3 | N2 | C2 | 0.8° | 0.0° |
| C3 | C4 | C5 | C1 | 178.5° | 180.0° |
| C3 | C4 | C5 | C10 | 149.9° | 50.0° |
| C3 | C4 | C1 | N1 | 1.0° | 0.0° |
| C3 | C4 | C1 | H5 | 179.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.6° |
| C8 | C9 | C10 | H12 | 180.0° | 179.7° |
| C8 | C9 | C10 | F1 | 179.8° | 179.8° |
| C9 | C8 | C7 | H2 | 179.3° | 180.0° |
| C9 | C8 | C11 | H6 | 14.3° | 180.0° |
| N2 | C2 | N1 | H10 | 180.0° | 180.0° |
| N2 | C2 | N1 | C1 | 0.0° | 0.0° |
| C2 | N2 | C3 | H11 | 179.2° | 180.0° |
| C4 | C5 | C10 | C9 | 178.9° | 179.7° |
| C4 | C5 | C10 | F1 | 1.4° | 0.0° |
| C5 | C4 | C1 | N1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H1 | 0.8° | 0.1° |
| C5 | C4 | C1 | H5 | 0.4° | 0.0° |
| C5 | C4 | C3 | H11 | 0.2° | 0.0° |
| C10 | C5 | C4 | C1 | 31.6° | 130.0° |
| C5 | C10 | C9 | F1 | 179.7° | 179.6° |
| C10 | C5 | C6 | H1 | 178.4° | 179.7° |
| C5 | C10 | C9 | H12 | 179.9° | 179.7° |
| C4 | C1 | N1 | C2 | 0.4° | 0.0° |
| C4 | C1 | N1 | H5 | 180.0° | 180.0° |
| C1 | C4 | C3 | H11 | 178.9° | 180.0° |
| C2 | N1 | C1 | H5 | 179.6° | 180.0° |
| F1 | C10 | C9 | H12 | 0.2° | 0.1° |
| C1 | N1 | C2 | H10 | 180.0° | 180.0° |
| H1 | C6 | C7 | H2 | 0.6° | 0.1° |
| H3 | C13 | C11 | H6 | 163.6° | 65.0° |
| H3 | C13 | C14 | H7 | 59.6° | 60.0° |
| H3 | C13 | C14 | H8 | 60.4° | 60.0° |
| H3 | C13 | C14 | H9 | 179.6° | 180.0° |
| H4 | C13 | C11 | H6 | 77.3° | 175.0° |
| H4 | C13 | C14 | H7 | 59.5° | 180.0° |
| H4 | C13 | C14 | H8 | 179.5° | 60.1° |
| H4 | C13 | C14 | H9 | 60.5° | 59.9° |
| H7 | C14 | H8 | H9 | 120.0° | 120.1° |
