A1COF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C8 | sing | 1.35Å | 1.36Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C3 | sing | 1.35Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.18Å | |
| C3 | O3 | doub | 1.22Å | 1.18Å | |
| C3 | C2 | sing | 1.47Å | 1.53Å | |
| C1 | C2 | sing | 1.42Å | 1.40Å | |
| C1 | N1 | sing | 1.34Å | 1.33Å | |
| C2 | C11 | doub | 1.40Å | 1.39Å | |
| O2 | N1 | sing | 1.42Å | 1.40Å | |
| N1 | C13 | sing | 1.38Å | 1.37Å | |
| C11 | N3 | sing | 1.37Å | 1.45Å | |
| C11 | C12 | sing | 1.47Å | 1.43Å | |
| C13 | C12 | doub | 1.41Å | 1.35Å | Aromatic |
| C13 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| N4 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O4 | sing | 1.43Å | 1.40Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C8 | C7 | 119.7° | 120.0° |
| F2 | C8 | C9 | 120.2° | 120.0° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| C8 | C7 | H5 | 120.1° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C8 | C9 | H6 | 120.0° | 120.0° |
| C7 | C6 | F1 | 119.4° | 120.0° |
| C7 | C6 | C5 | 120.2° | 120.0° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C9 | C10 | C5 | 120.0° | 120.0° |
| C9 | C10 | H7 | 120.0° | 120.0° |
| C10 | C9 | H6 | 120.0° | 120.0° |
| F1 | C6 | C5 | 120.4° | 120.0° |
| C6 | C5 | C10 | 119.8° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C10 | C5 | C4 | 119.6° | 120.0° |
| C5 | C10 | H7 | 120.0° | 120.0° |
| C5 | C4 | N2 | 109.4° | 109.5° |
| C5 | C4 | H4 | 109.5° | 109.5° |
| C5 | C4 | H3 | 109.5° | 109.5° |
| C4 | N2 | C3 | 120.4° | 120.0° |
| N2 | C4 | H4 | 109.5° | 109.5° |
| N2 | C4 | H3 | 109.5° | 109.5° |
| C4 | N2 | H2 | 119.8° | 120.0° |
| N2 | C3 | O3 | 120.2° | 120.0° |
| N2 | C3 | C2 | 119.8° | 120.0° |
| C3 | N2 | H2 | 119.8° | 120.0° |
| O1 | C1 | C2 | 120.3° | 119.1° |
| O1 | C1 | N1 | 119.9° | 119.2° |
| O3 | C3 | C2 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.9° | 120.3° |
| C3 | C2 | C11 | 120.0° | 120.3° |
| C2 | C1 | N1 | 119.8° | 121.7° |
| C1 | C2 | C11 | 119.0° | 119.4° |
| C1 | N1 | O2 | 119.1° | 119.1° |
| C1 | N1 | C13 | 121.6° | 121.8° |
| C2 | C11 | N3 | 117.6° | 121.0° |
| C2 | C11 | C12 | 120.0° | 117.9° |
| O2 | N1 | C13 | 119.3° | 119.1° |
| N1 | O2 | H1 | 109.5° | 114.0° |
| N1 | C13 | C12 | 122.3° | 119.8° |
| N1 | C13 | N4 | 116.1° | 120.4° |
| N3 | C11 | C12 | 122.3° | 121.0° |
| C11 | N3 | H8 | 109.5° | 120.0° |
| C11 | N3 | H9 | 109.4° | 120.0° |
| C11 | C12 | C13 | 117.2° | 119.3° |
| C11 | C12 | C16 | 125.0° | 121.2° |
| C12 | C13 | N4 | 121.6° | 119.8° |
| C13 | C12 | C16 | 117.8° | 119.5° |
| C13 | N4 | C14 | 122.1° | 121.7° |
| C12 | C16 | C17 | 123.3° | 121.0° |
| C12 | C16 | C15 | 118.5° | 118.0° |
| N4 | C14 | C15 | 119.8° | 121.6° |
| N4 | C14 | H10 | 120.1° | 119.2° |
| C17 | C16 | C15 | 118.1° | 121.0° |
| C16 | C17 | O4 | 108.0° | 109.5° |
| C16 | C17 | H12 | 109.8° | 109.4° |
| C16 | C17 | H13 | 109.9° | 109.5° |
| C16 | C15 | C14 | 120.2° | 119.4° |
| C16 | C15 | H11 | 119.9° | 120.3° |
| C14 | C15 | H11 | 119.9° | 120.3° |
| C15 | C14 | H10 | 120.1° | 119.2° |
| O4 | C17 | H12 | 109.8° | 109.5° |
| O4 | C17 | H13 | 109.8° | 109.5° |
| C17 | O4 | H14 | 109.5° | 114.1° |
| H8 | N3 | H9 | 109.5° | 120.0° |
| H4 | C4 | H3 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C8 | C7 | C9 | 179.8° | 179.9° |
| F2 | C8 | C7 | C6 | 179.9° | 179.9° |
| F2 | C8 | C9 | C10 | 180.0° | 179.8° |
| F2 | C8 | C7 | H5 | 0.2° | 0.0° |
| F2 | C8 | C9 | H6 | 0.1° | 0.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | F1 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | C9 | H6 | 179.8° | 179.9° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | H5 | 179.6° | 180.0° |
| C8 | C9 | C10 | H7 | 179.9° | 179.8° |
| C7 | C6 | F1 | C5 | 179.7° | 180.0° |
| C7 | C6 | C5 | C10 | 0.5° | 0.3° |
| C7 | C6 | C5 | C4 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.3° | 0.5° |
| C9 | C10 | C5 | H7 | 180.0° | 179.7° |
| C9 | C10 | C5 | C4 | 179.8° | 179.7° |
| F1 | C6 | C5 | C10 | 179.8° | 179.7° |
| F1 | C6 | C5 | C4 | 0.3° | 0.0° |
| F1 | C6 | C7 | H5 | 0.3° | 0.0° |
| C6 | C5 | C10 | C4 | 179.5° | 179.8° |
| C6 | C5 | C4 | N2 | 45.7° | 80.0° |
| C6 | C5 | C4 | H4 | 165.7° | 160.0° |
| C6 | C5 | C4 | H3 | 74.3° | 40.0° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C6 | C5 | C10 | H7 | 179.7° | 179.8° |
| C10 | C5 | C4 | N2 | 133.9° | 100.3° |
| C10 | C5 | C4 | H4 | 13.9° | 19.8° |
| C10 | C5 | C4 | H3 | 106.2° | 139.7° |
| C5 | C10 | C9 | H6 | 179.9° | 179.7° |
| C5 | C4 | N2 | H4 | 120.0° | 120.0° |
| C5 | C4 | N2 | H3 | 120.0° | 120.0° |
| C5 | C4 | N2 | C3 | 102.7° | 180.0° |
| C5 | C4 | H4 | H3 | 120.1° | 120.0° |
| C4 | C5 | C10 | H7 | 0.2° | 0.0° |
| C5 | C4 | N2 | H2 | 77.3° | 0.0° |
| C4 | N2 | C3 | H2 | 180.0° | 180.0° |
| C4 | N2 | C3 | O3 | 0.1° | 4.9° |
| C4 | N2 | C3 | C2 | 179.7° | 175.0° |
| N2 | C4 | H4 | H3 | 120.1° | 120.0° |
| N2 | C3 | O3 | C2 | 179.6° | 179.9° |
| N2 | C3 | C2 | C1 | 6.7° | 5.9° |
| N2 | C3 | C2 | C11 | 172.9° | 174.2° |
| C3 | N2 | C4 | H4 | 17.3° | 59.9° |
| C3 | N2 | C4 | H3 | 137.3° | 60.0° |
| O1 | C1 | C2 | C3 | 0.3° | 0.0° |
| O1 | C1 | C2 | N1 | 179.8° | 179.9° |
| O1 | C1 | C2 | C11 | 179.9° | 179.9° |
| O1 | C1 | N1 | O2 | 0.1° | 0.2° |
| O1 | C1 | N1 | C13 | 180.0° | 180.0° |
| O3 | C3 | C2 | C1 | 173.7° | 174.2° |
| O3 | C3 | C2 | C11 | 6.7° | 5.7° |
| O3 | C3 | N2 | H2 | 179.9° | 175.1° |
| C3 | C2 | C1 | C11 | 179.6° | 179.9° |
| C3 | C2 | C1 | N1 | 179.8° | 179.9° |
| C3 | C2 | C11 | N3 | 0.3° | 0.1° |
| C3 | C2 | C11 | C12 | 179.8° | 179.9° |
| C2 | C3 | N2 | H2 | 0.3° | 5.0° |
| C2 | C1 | N1 | O2 | 179.9° | 179.8° |
| C2 | C1 | N1 | C13 | 0.1° | 0.0° |
| C1 | C2 | C11 | N3 | 179.9° | 180.0° |
| C1 | C2 | C11 | C12 | 0.2° | 0.0° |
| N1 | C1 | C2 | C11 | 0.2° | 0.0° |
| C1 | N1 | O2 | C13 | 180.0° | 179.8° |
| C1 | N1 | C13 | C12 | 0.0° | 0.1° |
| C1 | N1 | C13 | N4 | 180.0° | 180.0° |
| C1 | N1 | O2 | H1 | 0.1° | 0.2° |
| C2 | C11 | N3 | C12 | 179.9° | 179.9° |
| C2 | C11 | C12 | C13 | 0.1° | 0.0° |
| C2 | C11 | C12 | C16 | 180.0° | 179.9° |
| C2 | C11 | N3 | H8 | 180.0° | 43.2° |
| C2 | C11 | N3 | H9 | 60.0° | 136.9° |
| O2 | N1 | C13 | C12 | 180.0° | 179.7° |
| O2 | N1 | C13 | N4 | 0.0° | 0.2° |
| N1 | C13 | C12 | C11 | 0.0° | 0.1° |
| N1 | C13 | C12 | N4 | 180.0° | 180.0° |
| N1 | C13 | C12 | C16 | 179.9° | 180.0° |
| N1 | C13 | N4 | C14 | 180.0° | 180.0° |
| C13 | N1 | O2 | H1 | 180.0° | 180.0° |
| N3 | C11 | C12 | C13 | 180.0° | 179.9° |
| N3 | C11 | C12 | C16 | 0.1° | 0.0° |
| C11 | N3 | H8 | H9 | 120.0° | 179.9° |
| C11 | C12 | C13 | C16 | 179.9° | 179.9° |
| C11 | C12 | C13 | N4 | 180.0° | 180.0° |
| C11 | C12 | C16 | C17 | 0.3° | 0.1° |
| C11 | C12 | C16 | C15 | 179.8° | 180.0° |
| C12 | C11 | N3 | H8 | 0.1° | 136.9° |
| C12 | C11 | N3 | H9 | 120.1° | 43.1° |
| C12 | C13 | N4 | C14 | 0.0° | 0.1° |
| C13 | C12 | C16 | C17 | 179.8° | 180.0° |
| C13 | C12 | C16 | C15 | 0.3° | 0.0° |
| N4 | C13 | C12 | C16 | 0.1° | 0.1° |
| C13 | N4 | C14 | C15 | 0.1° | 0.1° |
| C13 | N4 | C14 | H10 | 179.9° | 180.0° |
| C12 | C16 | C17 | C15 | 179.5° | 180.0° |
| C12 | C16 | C15 | C14 | 0.5° | 0.0° |
| C12 | C16 | C17 | O4 | 66.0° | 174.0° |
| C12 | C16 | C15 | H11 | 179.5° | 179.9° |
| C12 | C16 | C17 | H12 | 174.2° | 54.0° |
| C12 | C16 | C17 | H13 | 53.7° | 65.9° |
| N4 | C14 | C15 | C16 | 0.3° | 0.1° |
| N4 | C14 | C15 | H10 | 180.0° | 179.9° |
| N4 | C14 | C15 | H11 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C16 | C17 | O4 | H12 | 119.8° | 120.0° |
| C16 | C17 | O4 | H13 | 119.8° | 120.0° |
| C17 | C16 | C15 | H11 | 0.0° | 0.1° |
| C16 | C17 | H12 | H13 | 120.7° | 120.0° |
| C16 | C17 | O4 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | O4 | 113.5° | 5.9° |
| C15 | C16 | C17 | H12 | 6.3° | 126.0° |
| C15 | C16 | C17 | H13 | 126.8° | 114.1° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| O4 | C17 | H12 | H13 | 120.7° | 120.0° |
| H4 | C4 | N2 | H2 | 162.7° | 120.1° |
| H3 | C4 | N2 | H2 | 42.7° | 120.0° |
| H7 | C10 | C9 | H6 | 0.1° | 0.0° |
| H11 | C15 | C14 | H10 | 0.3° | 0.1° |
| H12 | C17 | O4 | H14 | 60.2° | 60.0° |
| H13 | C17 | O4 | H14 | 60.2° | 60.0° |
