A1CEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.52Å | |
| N01 | C02 | sing | 1.35Å | 1.45Å | |
| N01 | C10 | sing | 1.39Å | 1.46Å | |
| C02 | O03 | doub | 1.22Å | 1.19Å | |
| C27 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.47Å | 1.46Å | |
| N16 | C25 | sing | 1.34Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.48Å | |
| C17 | C23 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C25 | sing | 1.47Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| O24 | C23 | doub | 1.21Å | 1.18Å | |
| C25 | O26 | doub | 1.22Å | 1.18Å | |
| C23 | N22 | sing | 1.34Å | 1.50Å | |
| C20 | N22 | sing | 1.34Å | 1.50Å | |
| C20 | O21 | doub | 1.21Å | 1.18Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| N01 | H16 | sing | 0.97Å | 1.00Å | |
| N22 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 120.1° | 120.2° |
| C07 | C06 | C05 | 120.0° | 120.2° |
| C07 | C06 | H2 | 120.0° | 119.9° |
| C06 | C07 | H3 | 119.9° | 119.9° |
| C07 | C08 | C09 | 119.9° | 120.2° |
| C08 | C07 | H3 | 120.0° | 119.9° |
| C07 | C08 | H4 | 120.0° | 119.9° |
| C06 | C05 | C04 | 119.7° | 119.9° |
| C06 | C05 | H1 | 120.1° | 120.1° |
| C05 | C06 | H2 | 120.0° | 119.9° |
| C08 | C09 | C04 | 119.9° | 119.9° |
| C09 | C08 | H4 | 120.1° | 119.9° |
| C08 | C09 | H5 | 120.1° | 120.0° |
| C05 | C04 | C09 | 120.3° | 119.6° |
| C05 | C04 | C02 | 119.8° | 120.2° |
| C04 | C05 | H1 | 120.1° | 120.0° |
| C09 | C04 | C02 | 119.9° | 120.2° |
| C04 | C09 | H5 | 120.0° | 120.1° |
| C04 | C02 | N01 | 119.9° | 120.0° |
| C04 | C02 | O03 | 119.8° | 120.0° |
| C02 | N01 | C10 | 118.6° | 120.0° |
| N01 | C02 | O03 | 120.3° | 120.0° |
| C02 | N01 | H16 | 120.7° | 120.0° |
| N01 | C10 | C27 | 120.3° | 119.9° |
| N01 | C10 | C11 | 120.3° | 120.0° |
| C10 | N01 | H16 | 120.7° | 120.0° |
| C10 | C27 | C14 | 120.2° | 119.8° |
| C27 | C10 | C11 | 119.4° | 120.1° |
| C10 | C27 | H15 | 119.9° | 120.1° |
| C27 | C14 | C15 | 132.1° | 133.2° |
| C27 | C14 | C13 | 120.2° | 120.4° |
| C14 | C27 | H15 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C10 | C11 | H6 | 119.8° | 119.9° |
| C14 | C15 | N16 | 108.8° | 106.2° |
| C15 | C14 | C13 | 107.7° | 106.4° |
| C14 | C15 | H8 | 109.6° | 110.1° |
| C14 | C15 | H9 | 109.6° | 110.1° |
| C15 | N16 | C17 | 123.1° | 125.6° |
| C15 | N16 | C25 | 107.2° | 108.8° |
| N16 | C15 | H8 | 109.6° | 110.1° |
| N16 | C15 | H9 | 109.7° | 110.1° |
| C14 | C13 | C12 | 119.8° | 119.5° |
| C14 | C13 | C25 | 108.2° | 108.2° |
| C11 | C12 | C13 | 120.0° | 119.9° |
| C12 | C11 | H6 | 119.8° | 119.8° |
| C11 | C12 | H7 | 120.0° | 120.1° |
| C17 | N16 | C25 | 129.7° | 125.6° |
| N16 | C17 | C18 | 116.2° | 109.5° |
| N16 | C17 | C23 | 111.3° | 109.5° |
| N16 | C17 | H10 | 104.4° | 109.6° |
| N16 | C25 | C13 | 108.1° | 110.4° |
| N16 | C25 | O26 | 127.7° | 124.9° |
| C18 | C17 | C23 | 115.2° | 109.2° |
| C17 | C18 | C19 | 109.4° | 108.6° |
| C18 | C17 | H10 | 104.2° | 109.5° |
| C17 | C18 | H11 | 109.5° | 109.6° |
| C17 | C18 | H12 | 109.5° | 109.6° |
| C17 | C23 | O24 | 123.1° | 119.4° |
| C17 | C23 | N22 | 114.6° | 121.3° |
| C23 | C17 | H10 | 103.8° | 109.5° |
| C12 | C13 | C25 | 132.0° | 132.3° |
| C13 | C12 | H7 | 120.0° | 120.1° |
| C13 | C25 | O26 | 124.2° | 124.7° |
| C18 | C19 | C20 | 108.8° | 109.2° |
| C19 | C18 | H11 | 109.5° | 109.6° |
| C19 | C18 | H12 | 109.5° | 109.7° |
| C18 | C19 | H13 | 109.6° | 109.5° |
| C18 | C19 | H14 | 109.6° | 109.5° |
| C19 | C20 | N22 | 111.6° | 121.2° |
| C19 | C20 | O21 | 124.0° | 119.4° |
| C20 | C19 | H13 | 109.6° | 109.5° |
| C20 | C19 | H14 | 109.6° | 109.6° |
| O24 | C23 | N22 | 122.3° | 119.3° |
| C23 | N22 | C20 | 120.1° | 122.6° |
| C23 | N22 | H17 | 119.9° | 118.7° |
| N22 | C20 | O21 | 124.3° | 119.4° |
| C20 | N22 | H17 | 119.9° | 118.7° |
| H8 | C15 | H9 | 109.5° | 110.2° |
| H11 | C18 | H12 | 109.5° | 109.7° |
| H13 | C19 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.4° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C07 | C06 | C05 | H1 | 180.0° | 180.0° |
| C06 | C07 | C08 | H4 | 179.9° | 179.9° |
| C08 | C07 | C06 | C05 | 0.1° | 0.1° |
| C07 | C08 | C09 | H4 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 0.1° | 0.7° |
| C08 | C07 | C06 | H2 | 179.9° | 179.9° |
| C07 | C08 | C09 | H5 | 179.9° | 180.0° |
| C06 | C05 | C04 | H1 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.0° | 0.3° |
| C06 | C05 | C04 | C02 | 180.0° | 180.0° |
| C05 | C06 | C07 | H3 | 179.9° | 179.9° |
| C08 | C09 | C04 | C05 | 0.0° | 0.6° |
| C08 | C09 | C04 | H5 | 180.0° | 179.4° |
| C08 | C09 | C04 | C02 | 180.0° | 179.7° |
| C09 | C08 | C07 | H3 | 179.9° | 179.7° |
| C05 | C04 | C09 | C02 | 180.0° | 179.7° |
| C05 | C04 | C02 | N01 | 3.9° | 179.7° |
| C05 | C04 | C02 | O03 | 176.1° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C05 | C04 | C09 | H5 | 180.0° | 180.0° |
| C09 | C04 | C02 | N01 | 176.2° | 0.0° |
| C09 | C04 | C02 | O03 | 3.9° | 179.7° |
| C09 | C04 | C05 | H1 | 180.0° | 179.8° |
| C04 | C09 | C08 | H4 | 179.9° | 179.7° |
| C04 | C02 | N01 | O03 | 180.0° | 179.7° |
| C04 | C02 | N01 | C10 | 180.0° | 174.4° |
| C02 | C04 | C05 | H1 | 0.0° | 0.1° |
| C02 | C04 | C09 | H5 | 0.0° | 0.3° |
| C04 | C02 | N01 | H16 | 0.0° | 5.6° |
| C02 | N01 | C10 | H16 | 180.0° | 180.0° |
| C02 | N01 | C10 | C27 | 87.4° | 33.6° |
| C02 | N01 | C10 | C11 | 92.1° | 146.8° |
| C10 | N01 | C02 | O03 | 0.0° | 5.3° |
| N01 | C10 | C27 | C11 | 179.5° | 179.7° |
| N01 | C10 | C27 | C14 | 179.7° | 179.7° |
| N01 | C10 | C11 | C12 | 179.7° | 179.7° |
| N01 | C10 | C11 | H6 | 0.3° | 0.4° |
| N01 | C10 | C27 | H15 | 0.3° | 0.3° |
| O03 | C02 | N01 | H16 | 180.0° | 174.7° |
| C10 | C27 | C14 | H15 | 180.0° | 180.0° |
| C10 | C27 | C14 | C15 | 179.9° | 179.9° |
| C10 | C27 | C14 | C13 | 0.0° | 0.0° |
| C27 | C10 | C11 | C12 | 0.2° | 0.1° |
| C27 | C10 | C11 | H6 | 179.8° | 180.0° |
| C27 | C10 | N01 | H16 | 92.6° | 146.5° |
| C14 | C27 | C10 | C11 | 0.1° | 0.0° |
| C27 | C14 | C15 | C13 | 179.9° | 179.9° |
| C27 | C14 | C15 | N16 | 179.9° | 179.9° |
| C27 | C14 | C13 | C12 | 0.1° | 0.0° |
| C27 | C14 | C13 | C25 | 179.8° | 180.0° |
| C27 | C14 | C15 | H8 | 60.1° | 60.9° |
| C27 | C14 | C15 | H9 | 60.2° | 60.8° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C10 | C27 | H15 | 179.9° | 180.0° |
| C11 | C10 | N01 | H16 | 87.8° | 33.2° |
| C14 | C15 | N16 | H8 | 119.9° | 119.1° |
| C14 | C15 | N16 | H9 | 119.9° | 119.2° |
| C14 | C15 | N16 | C17 | 179.9° | 180.0° |
| C14 | C15 | N16 | C25 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C25 | 0.0° | 0.0° |
| C14 | C15 | H8 | H9 | 120.3° | 121.6° |
| C15 | C14 | C27 | H15 | 0.1° | 0.1° |
| N16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | N16 | C17 | C25 | 179.6° | 179.9° |
| C15 | N16 | C17 | C18 | 74.2° | 114.4° |
| C15 | N16 | C17 | C23 | 151.3° | 5.3° |
| C15 | N16 | C25 | C13 | 0.2° | 0.0° |
| C15 | N16 | C25 | O26 | 179.7° | 180.0° |
| N16 | C15 | H8 | H9 | 120.3° | 121.6° |
| C15 | N16 | C17 | H10 | 40.0° | 125.5° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C25 | N16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C25 | 180.0° | 180.0° |
| C14 | C13 | C25 | O26 | 179.7° | 180.0° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C13 | C14 | C15 | H8 | 119.8° | 119.2° |
| C13 | C14 | C15 | H9 | 120.0° | 119.2° |
| C13 | C14 | C27 | H15 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C25 | 179.9° | 180.0° |
| N16 | C17 | C18 | C23 | 132.8° | 119.9° |
| N16 | C17 | C18 | H10 | 114.2° | 120.2° |
| N16 | C17 | C23 | H10 | 111.7° | 120.2° |
| C17 | N16 | C25 | C13 | 179.9° | 179.9° |
| N16 | C17 | C18 | C19 | 176.1° | 64.3° |
| N16 | C17 | C23 | O24 | 53.6° | 89.2° |
| C17 | N16 | C25 | O26 | 0.6° | 0.0° |
| N16 | C17 | C23 | N22 | 129.0° | 90.8° |
| C17 | N16 | C15 | H8 | 60.0° | 60.9° |
| C17 | N16 | C15 | H9 | 60.2° | 60.8° |
| N16 | C17 | C18 | H11 | 63.9° | 176.0° |
| N16 | C17 | C18 | H12 | 56.1° | 55.5° |
| C25 | N16 | C17 | C18 | 106.2° | 65.7° |
| C25 | N16 | C17 | C23 | 28.3° | 174.7° |
| N16 | C25 | C13 | C12 | 179.9° | 180.0° |
| N16 | C25 | C13 | O26 | 179.6° | 180.0° |
| C25 | N16 | C15 | H8 | 119.7° | 119.2° |
| C25 | N16 | C15 | H9 | 120.1° | 119.2° |
| C25 | N16 | C17 | H10 | 139.7° | 54.5° |
| C18 | C17 | C23 | H10 | 113.3° | 119.9° |
| C17 | C18 | C19 | H11 | 120.0° | 119.7° |
| C17 | C18 | C19 | H12 | 120.0° | 119.8° |
| C17 | C18 | C19 | C20 | 71.8° | 55.6° |
| C18 | C17 | C23 | O24 | 171.4° | 150.9° |
| C18 | C17 | C23 | N22 | 6.0° | 29.0° |
| C17 | C18 | H11 | H12 | 120.1° | 120.4° |
| C17 | C18 | C19 | H13 | 48.1° | 175.5° |
| C17 | C18 | C19 | H14 | 168.3° | 64.3° |
| C23 | C17 | C18 | C19 | 43.3° | 55.6° |
| C17 | C23 | O24 | N22 | 177.3° | 180.0° |
| C17 | C23 | N22 | C20 | 30.3° | 0.5° |
| C23 | C17 | C18 | H11 | 163.3° | 64.1° |
| C23 | C17 | C18 | H12 | 76.6° | 175.4° |
| C17 | C23 | N22 | H17 | 149.7° | 179.4° |
| C12 | C13 | C25 | O26 | 0.3° | 0.0° |
| C13 | C12 | C11 | H6 | 179.9° | 180.0° |
| C25 | C13 | C12 | H7 | 0.1° | 0.0° |
| C18 | C19 | C20 | H13 | 119.9° | 119.9° |
| C18 | C19 | C20 | H14 | 119.9° | 120.0° |
| C18 | C19 | C20 | N22 | 47.0° | 29.1° |
| C18 | C19 | C20 | O21 | 131.0° | 150.9° |
| C19 | C18 | C17 | H10 | 69.7° | 175.5° |
| C19 | C18 | H11 | H12 | 120.0° | 120.5° |
| C18 | C19 | H13 | H14 | 120.3° | 120.2° |
| C19 | C20 | N22 | C23 | 3.2° | 0.5° |
| C19 | C20 | N22 | O21 | 178.0° | 180.0° |
| C20 | C19 | C18 | H11 | 168.2° | 64.1° |
| C20 | C19 | C18 | H12 | 48.2° | 175.4° |
| C20 | C19 | H13 | H14 | 120.3° | 120.1° |
| C19 | C20 | N22 | H17 | 176.9° | 179.4° |
| O24 | C23 | N22 | C20 | 147.2° | 179.5° |
| O24 | C23 | C17 | H10 | 58.2° | 31.0° |
| O24 | C23 | N22 | H17 | 32.8° | 0.6° |
| C23 | N22 | C20 | H17 | 180.0° | 179.9° |
| C23 | N22 | C20 | O21 | 178.9° | 179.5° |
| N22 | C23 | C17 | H10 | 119.3° | 148.9° |
| N22 | C20 | C19 | H13 | 72.9° | 149.0° |
| N22 | C20 | C19 | H14 | 166.9° | 90.9° |
| O21 | C20 | C19 | H13 | 109.1° | 31.0° |
| O21 | C20 | C19 | H14 | 11.1° | 89.1° |
| O21 | C20 | N22 | H17 | 1.1° | 0.6° |
| H1 | C05 | C06 | H2 | 0.1° | 0.0° |
| H2 | C06 | C07 | H3 | 0.1° | 0.1° |
| H3 | C07 | C08 | H4 | 0.1° | 0.1° |
| H4 | C08 | C09 | H5 | 0.1° | 0.3° |
| H6 | C11 | C12 | H7 | 0.1° | 0.1° |
| H10 | C17 | C18 | H11 | 50.3° | 55.8° |
| H10 | C17 | C18 | H12 | 170.3° | 64.7° |
| H11 | C18 | C19 | H13 | 71.9° | 55.8° |
| H11 | C18 | C19 | H14 | 48.3° | 176.0° |
| H12 | C18 | C19 | H13 | 168.1° | 64.7° |
| H12 | C18 | C19 | H14 | 71.7° | 55.4° |
