A1COK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| F12 | C12 | sing | 1.35Å | 1.35Å | |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.51Å | |
| O09 | C11 | sing | 1.36Å | 1.37Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| F13 | C13 | sing | 1.35Å | 1.35Å | |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C18 | N21 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N21 | C26 | sing | 1.47Å | 1.47Å | |
| C26 | C25 | sing | 1.53Å | 1.52Å | |
| C25 | F27 | sing | 1.40Å | 1.36Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| N02 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 119.1° | 120.8° |
| C07 | C04 | C05 | 122.3° | 120.8° |
| C04 | C07 | H11 | 109.5° | 109.5° |
| C04 | C07 | H12 | 109.5° | 109.5° |
| C04 | C07 | H13 | 109.5° | 109.5° |
| C03 | C04 | C05 | 118.6° | 118.5° |
| C04 | C03 | C02 | 120.3° | 119.2° |
| C04 | C03 | H9 | 119.9° | 120.5° |
| C04 | C05 | C06 | 119.2° | 119.3° |
| C04 | C05 | H10 | 120.4° | 120.4° |
| C03 | C02 | N02 | 119.3° | 119.7° |
| C03 | C02 | N01 | 120.6° | 120.5° |
| C02 | C03 | H9 | 119.9° | 120.4° |
| C05 | C06 | N01 | 121.1° | 120.9° |
| C05 | C06 | C08 | 118.5° | 119.5° |
| C06 | C05 | H10 | 120.4° | 120.3° |
| N02 | C02 | N01 | 120.1° | 119.8° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N02 | H24 | 109.5° | 120.0° |
| C02 | N01 | C06 | 120.3° | 121.6° |
| F12 | C12 | C11 | 120.2° | 120.0° |
| F12 | C12 | C13 | 120.0° | 120.1° |
| N01 | C06 | C08 | 120.4° | 119.6° |
| C06 | C08 | O09 | 105.8° | 109.5° |
| C06 | C08 | H14 | 110.4° | 109.4° |
| C06 | C08 | H15 | 110.4° | 109.4° |
| C11 | O09 | C08 | 120.4° | 117.0° |
| O09 | C11 | C12 | 121.1° | 120.1° |
| O09 | C11 | C16 | 118.7° | 120.0° |
| O09 | C08 | H14 | 110.4° | 109.5° |
| O09 | C08 | H15 | 110.4° | 109.5° |
| C11 | C12 | C13 | 119.8° | 119.9° |
| C12 | C11 | C16 | 120.3° | 119.9° |
| C12 | C13 | F13 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| F13 | C13 | C14 | 120.1° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.0° |
| C11 | C16 | H17 | 119.9° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.1° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.1° |
| C16 | C15 | C17 | 118.0° | 119.9° |
| C15 | C16 | H17 | 120.0° | 120.1° |
| C14 | C15 | C17 | 121.8° | 120.0° |
| C15 | C14 | H16 | 120.2° | 120.0° |
| C15 | C17 | C18 | 112.4° | 109.5° |
| C15 | C17 | H1 | 108.7° | 109.4° |
| C15 | C17 | H2 | 108.7° | 109.5° |
| C17 | C18 | N21 | 106.6° | 109.4° |
| C18 | C17 | H1 | 108.8° | 109.4° |
| C18 | C17 | H2 | 108.7° | 109.5° |
| C17 | C18 | H5 | 110.2° | 109.4° |
| C17 | C18 | H6 | 110.2° | 109.5° |
| C23 | C22 | N21 | 111.8° | 109.5° |
| C22 | C23 | C24 | 107.7° | 109.3° |
| C23 | C22 | H3 | 108.9° | 109.5° |
| C23 | C22 | H4 | 108.9° | 109.5° |
| C22 | C23 | H7 | 109.9° | 109.5° |
| C22 | C23 | H8 | 109.9° | 109.5° |
| C22 | N21 | C18 | 106.5° | 111.0° |
| C22 | N21 | C26 | 112.8° | 111.2° |
| N21 | C22 | H3 | 108.9° | 109.4° |
| N21 | C22 | H4 | 108.9° | 109.5° |
| C18 | N21 | C26 | 107.6° | 111.0° |
| N21 | C18 | H5 | 110.2° | 109.5° |
| N21 | C18 | H6 | 110.2° | 109.5° |
| C23 | C24 | C25 | 106.0° | 109.2° |
| C24 | C23 | H7 | 109.9° | 109.5° |
| C24 | C23 | H8 | 109.9° | 109.5° |
| C23 | C24 | H18 | 110.3° | 109.5° |
| C23 | C24 | H19 | 110.3° | 109.5° |
| C24 | C25 | C26 | 110.0° | 109.3° |
| C24 | C25 | F27 | 102.4° | 109.5° |
| C25 | C24 | H18 | 110.3° | 109.5° |
| C25 | C24 | H19 | 110.3° | 109.5° |
| C24 | C25 | H20 | 110.9° | 109.5° |
| N21 | C26 | C25 | 111.8° | 109.5° |
| N21 | C26 | H21 | 108.9° | 109.4° |
| N21 | C26 | H22 | 108.9° | 109.4° |
| C26 | C25 | F27 | 108.6° | 109.5° |
| C26 | C25 | H20 | 111.0° | 109.5° |
| C25 | C26 | H21 | 108.9° | 109.5° |
| C25 | C26 | H22 | 108.9° | 109.4° |
| F27 | C25 | H20 | 113.6° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.4° |
| H5 | C18 | H6 | 109.4° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.4° | 109.4° |
| H14 | C08 | H15 | 109.5° | 109.5° |
| H18 | C24 | H19 | 109.5° | 109.6° |
| H21 | C26 | H22 | 109.4° | 109.5° |
| H23 | N02 | H24 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.1° | 179.9° |
| C07 | C04 | C03 | C02 | 179.6° | 180.0° |
| C07 | C04 | C05 | C06 | 179.0° | 180.0° |
| C07 | C04 | C03 | H9 | 0.4° | 0.0° |
| C07 | C04 | C05 | H10 | 1.0° | 0.1° |
| C04 | C07 | H11 | H12 | 120.0° | 120.0° |
| C04 | C07 | H11 | H13 | 120.0° | 120.0° |
| C04 | C07 | H12 | H13 | 120.0° | 120.0° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.9° | 0.1° |
| C04 | C03 | C02 | N02 | 179.1° | 180.0° |
| C04 | C03 | C02 | N01 | 0.4° | 0.3° |
| C03 | C04 | C05 | H10 | 178.1° | 180.0° |
| C03 | C04 | C07 | H11 | 90.5° | 90.0° |
| C03 | C04 | C07 | H12 | 149.5° | 150.0° |
| C03 | C04 | C07 | H13 | 29.6° | 30.0° |
| C05 | C04 | C03 | C02 | 1.3° | 0.1° |
| C04 | C05 | C06 | H10 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 1.7° | 0.2° |
| C04 | C05 | C06 | C08 | 179.9° | 180.0° |
| C05 | C04 | C03 | H9 | 178.7° | 179.9° |
| C05 | C04 | C07 | H11 | 90.5° | 90.1° |
| C05 | C04 | C07 | H12 | 29.5° | 29.9° |
| C05 | C04 | C07 | H13 | 149.5° | 149.9° |
| C03 | C02 | N02 | N01 | 179.5° | 179.7° |
| C03 | C02 | N01 | C06 | 0.1° | 0.6° |
| C03 | C02 | N02 | H23 | 179.5° | 179.7° |
| C03 | C02 | N02 | H24 | 59.5° | 0.3° |
| C05 | C06 | N01 | C02 | 0.7° | 0.5° |
| C05 | C06 | N01 | C08 | 178.2° | 179.8° |
| C05 | C06 | C08 | O09 | 15.6° | 0.0° |
| C05 | C06 | C08 | H14 | 103.8° | 120.0° |
| C05 | C06 | C08 | H15 | 135.0° | 120.0° |
| N02 | C02 | N01 | C06 | 179.4° | 179.7° |
| N02 | C02 | C03 | H9 | 0.9° | 0.0° |
| C02 | N02 | H23 | H24 | 120.0° | 180.0° |
| C02 | N01 | C06 | C08 | 179.0° | 179.7° |
| N01 | C02 | C03 | H9 | 179.6° | 179.7° |
| N01 | C02 | N02 | H23 | 0.0° | 0.0° |
| N01 | C02 | N02 | H24 | 120.0° | 180.0° |
| F12 | C12 | C11 | O09 | 0.3° | 0.3° |
| F12 | C12 | C11 | C13 | 179.7° | 180.0° |
| F12 | C12 | C13 | F13 | 0.1° | 0.0° |
| F12 | C12 | C11 | C16 | 179.9° | 180.0° |
| F12 | C12 | C13 | C14 | 179.8° | 180.0° |
| N01 | C06 | C08 | O09 | 162.6° | 179.8° |
| N01 | C06 | C05 | H10 | 178.3° | 179.7° |
| N01 | C06 | C08 | H14 | 77.9° | 59.7° |
| N01 | C06 | C08 | H15 | 43.2° | 60.2° |
| C06 | C08 | O09 | C11 | 165.6° | 180.0° |
| C06 | C08 | O09 | H14 | 119.4° | 120.0° |
| C06 | C08 | O09 | H15 | 119.4° | 120.0° |
| C08 | C06 | C05 | H10 | 0.1° | 0.1° |
| C06 | C08 | H14 | H15 | 121.7° | 120.0° |
| O09 | C11 | C12 | C16 | 179.6° | 179.7° |
| O09 | C11 | C12 | C13 | 180.0° | 179.7° |
| O09 | C11 | C16 | C15 | 179.8° | 179.7° |
| C11 | O09 | C08 | H14 | 46.1° | 60.0° |
| C11 | O09 | C08 | H15 | 75.0° | 60.0° |
| O09 | C11 | C16 | H17 | 0.2° | 0.3° |
| C08 | O09 | C11 | C12 | 174.0° | 179.7° |
| C08 | O09 | C11 | C16 | 6.4° | 0.0° |
| O09 | C08 | H14 | H15 | 121.7° | 120.0° |
| C11 | C12 | C13 | F13 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C12 | C11 | C16 | H17 | 179.7° | 180.0° |
| C12 | C13 | F13 | C14 | 179.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H16 | 179.6° | 180.0° |
| F13 | C13 | C14 | C15 | 179.7° | 180.0° |
| F13 | C13 | C14 | H16 | 0.3° | 0.0° |
| C11 | C16 | C15 | H17 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C11 | C16 | C15 | C17 | 179.7° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C17 | 179.3° | 180.0° |
| C16 | C15 | C14 | C17 | 179.9° | 180.0° |
| C16 | C15 | C17 | C18 | 153.4° | 90.0° |
| C16 | C15 | C17 | H1 | 86.2° | 150.0° |
| C16 | C15 | C17 | H2 | 33.0° | 30.0° |
| C16 | C15 | C14 | H16 | 179.4° | 180.0° |
| C14 | C15 | C17 | C18 | 26.7° | 90.0° |
| C14 | C15 | C17 | H1 | 93.7° | 30.0° |
| C14 | C15 | C17 | H2 | 147.1° | 150.0° |
| C14 | C15 | C16 | H17 | 179.8° | 180.0° |
| C15 | C17 | C18 | H1 | 120.4° | 119.9° |
| C15 | C17 | C18 | H2 | 120.4° | 120.0° |
| C15 | C17 | C18 | N21 | 177.1° | 180.0° |
| C15 | C17 | H1 | H2 | 118.7° | 120.0° |
| C15 | C17 | C18 | H5 | 63.3° | 60.0° |
| C15 | C17 | C18 | H6 | 57.5° | 60.0° |
| C17 | C15 | C14 | H16 | 0.7° | 0.0° |
| C17 | C15 | C16 | H17 | 0.3° | 0.0° |
| C17 | C18 | N21 | C22 | 30.2° | 170.0° |
| C17 | C18 | N21 | H5 | 119.6° | 120.0° |
| C17 | C18 | N21 | H6 | 119.6° | 120.0° |
| C17 | C18 | N21 | C26 | 151.5° | 65.8° |
| C18 | C17 | H1 | H2 | 118.7° | 120.0° |
| C17 | C18 | H5 | H6 | 121.3° | 120.0° |
| C23 | C22 | N21 | H3 | 120.3° | 120.0° |
| C23 | C22 | N21 | H4 | 120.4° | 120.0° |
| C23 | C22 | N21 | C18 | 171.1° | 174.1° |
| C22 | C23 | C24 | H7 | 119.7° | 119.9° |
| C22 | C23 | C24 | H8 | 119.7° | 120.0° |
| C22 | C23 | C24 | C25 | 64.7° | 57.7° |
| C23 | C22 | N21 | C26 | 53.2° | 61.8° |
| C23 | C22 | H3 | H4 | 119.0° | 120.0° |
| C22 | C23 | H7 | H8 | 120.9° | 120.1° |
| C22 | C23 | C24 | H18 | 54.7° | 62.3° |
| C22 | C23 | C24 | H19 | 175.8° | 177.6° |
| C22 | N21 | C18 | C26 | 121.3° | 124.2° |
| N21 | C22 | C23 | C24 | 60.8° | 59.2° |
| C22 | N21 | C26 | C25 | 50.3° | 61.7° |
| N21 | C22 | H3 | H4 | 118.9° | 120.0° |
| C22 | N21 | C18 | H5 | 149.8° | 70.0° |
| C22 | N21 | C18 | H6 | 89.4° | 50.0° |
| N21 | C22 | C23 | H7 | 179.5° | 179.1° |
| N21 | C22 | C23 | H8 | 58.9° | 60.7° |
| C22 | N21 | C26 | H21 | 170.7° | 58.3° |
| C22 | N21 | C26 | H22 | 70.1° | 178.3° |
| C18 | N21 | C26 | C25 | 167.5° | 174.2° |
| N21 | C18 | C17 | H1 | 56.7° | 60.0° |
| N21 | C18 | C17 | H2 | 62.5° | 60.0° |
| C18 | N21 | C22 | H3 | 68.6° | 54.1° |
| C18 | N21 | C22 | H4 | 50.7° | 65.8° |
| N21 | C18 | H5 | H6 | 121.3° | 120.1° |
| C18 | N21 | C26 | H21 | 72.1° | 65.8° |
| C18 | N21 | C26 | H22 | 47.2° | 54.2° |
| C23 | C24 | C25 | H18 | 119.5° | 119.9° |
| C23 | C24 | C25 | H19 | 119.5° | 119.9° |
| C23 | C24 | C25 | C26 | 63.2° | 57.7° |
| C23 | C24 | C25 | F27 | 178.5° | 177.6° |
| C24 | C23 | C22 | H3 | 178.8° | 179.2° |
| C24 | C23 | C22 | H4 | 59.5° | 60.8° |
| C24 | C23 | H7 | H8 | 120.8° | 120.1° |
| C23 | C24 | H18 | H19 | 121.6° | 120.2° |
| C23 | C24 | C25 | H20 | 59.9° | 62.3° |
| C24 | C25 | C26 | N21 | 56.1° | 59.2° |
| C24 | C25 | C26 | F27 | 111.3° | 120.0° |
| C24 | C25 | C26 | H20 | 123.1° | 120.0° |
| C24 | C25 | F27 | H20 | 119.7° | 120.1° |
| C25 | C24 | C23 | H7 | 175.5° | 177.6° |
| C25 | C24 | C23 | H8 | 55.0° | 62.3° |
| C25 | C24 | H18 | H19 | 121.6° | 120.2° |
| C24 | C25 | C26 | H21 | 176.4° | 60.8° |
| C24 | C25 | C26 | H22 | 64.3° | 179.1° |
| N21 | C26 | C25 | H21 | 120.4° | 120.0° |
| N21 | C26 | C25 | H22 | 120.4° | 120.0° |
| N21 | C26 | C25 | F27 | 167.4° | 179.2° |
| C26 | N21 | C22 | H3 | 173.6° | 178.2° |
| C26 | N21 | C22 | H4 | 67.2° | 58.3° |
| C26 | N21 | C18 | H5 | 89.0° | 54.2° |
| C26 | N21 | C18 | H6 | 31.9° | 174.2° |
| N21 | C26 | C25 | H20 | 67.1° | 60.8° |
| N21 | C26 | H21 | H22 | 118.9° | 120.0° |
| C26 | C25 | F27 | H20 | 124.0° | 120.1° |
| C26 | C25 | C24 | H18 | 56.3° | 62.3° |
| C26 | C25 | C24 | H19 | 177.3° | 177.5° |
| C25 | C26 | H21 | H22 | 118.9° | 120.0° |
| F27 | C25 | C24 | H18 | 59.1° | 57.7° |
| F27 | C25 | C24 | H19 | 62.0° | 62.5° |
| F27 | C25 | C26 | H21 | 72.2° | 59.2° |
| F27 | C25 | C26 | H22 | 47.0° | 60.9° |
| H1 | C17 | C18 | H5 | 176.3° | 60.0° |
| H1 | C17 | C18 | H6 | 62.9° | 180.0° |
| H2 | C17 | C18 | H5 | 57.1° | 180.0° |
| H2 | C17 | C18 | H6 | 178.0° | 60.0° |
| H3 | C22 | C23 | H7 | 59.1° | 60.9° |
| H3 | C22 | C23 | H8 | 61.5° | 59.3° |
| H4 | C22 | C23 | H7 | 60.2° | 59.1° |
| H4 | C22 | C23 | H8 | 179.2° | 179.2° |
| H7 | C23 | C24 | H18 | 65.0° | 57.7° |
| H7 | C23 | C24 | H19 | 56.1° | 62.5° |
| H8 | C23 | C24 | H18 | 174.5° | 177.7° |
| H8 | C23 | C24 | H19 | 64.5° | 57.6° |
| H11 | C07 | H12 | H13 | 120.0° | 120.0° |
| H18 | C24 | C25 | H20 | 179.4° | 177.7° |
| H19 | C24 | C25 | H20 | 59.5° | 57.6° |
| H20 | C25 | C26 | H21 | 53.3° | 179.2° |
| H20 | C25 | C26 | H22 | 172.6° | 59.2° |
