A1EKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.40Å | |
| C02 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.47Å | |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | N11 | sing | 1.47Å | 1.46Å | |
| C15 | O14 | sing | 1.43Å | 1.41Å | |
| C27 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N09 | C18 | sing | 1.47Å | 1.50Å | |
| N09 | C10 | sing | 1.35Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | C20 | sing | 1.51Å | 1.55Å | |
| O14 | C13 | sing | 1.43Å | 1.42Å | |
| C26 | C23 | sing | 1.39Å | 1.41Å | Aromatic |
| N11 | C10 | sing | 1.35Å | 1.49Å | |
| N11 | C12 | sing | 1.47Å | 1.53Å | |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | O17 | doub | 1.22Å | 1.24Å | |
| C13 | C12 | sing | 1.53Å | 1.59Å | |
| C23 | O24 | sing | 1.36Å | 1.42Å | |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.44Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C03 | H15 | sing | 1.08Å | 1.08Å | |
| C04 | H16 | sing | 1.08Å | 1.08Å | |
| C05 | H17 | sing | 1.08Å | 1.08Å | |
| C06 | H18 | sing | 1.08Å | 1.08Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.08Å | 1.08Å | |
| C27 | H25 | sing | 1.08Å | 1.08Å | |
| O01 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C03 | C02 | 120.3° | 119.9° |
| C03 | C04 | C07 | 122.6° | 120.1° |
| C04 | C03 | H15 | 119.9° | 120.0° |
| C03 | C04 | H16 | 118.7° | 119.9° |
| C03 | C02 | O01 | 118.6° | 120.0° |
| C03 | C02 | C05 | 121.0° | 119.9° |
| C02 | C03 | H15 | 119.8° | 120.1° |
| C04 | C07 | C08 | 119.4° | 120.0° |
| C04 | C07 | C06 | 116.3° | 120.0° |
| C07 | C04 | H16 | 118.7° | 120.0° |
| O01 | C02 | C05 | 120.4° | 120.1° |
| C02 | O01 | H26 | 109.5° | 114.0° |
| C02 | C05 | C06 | 117.8° | 119.9° |
| C02 | C05 | H17 | 121.1° | 120.0° |
| C08 | C07 | C06 | 124.3° | 120.0° |
| C07 | C08 | N09 | 115.5° | 109.5° |
| C07 | C08 | H19 | 108.0° | 109.5° |
| C07 | C08 | H20 | 107.9° | 109.5° |
| C07 | C06 | C05 | 122.1° | 120.1° |
| C07 | C06 | H18 | 118.9° | 119.9° |
| C08 | N09 | C18 | 116.8° | 120.0° |
| C08 | N09 | C10 | 123.6° | 120.0° |
| N09 | C08 | H19 | 108.0° | 109.5° |
| N09 | C08 | H20 | 108.0° | 109.4° |
| C06 | C05 | H17 | 121.1° | 120.1° |
| C05 | C06 | H18 | 119.0° | 120.0° |
| C15 | C16 | N11 | 112.9° | 108.4° |
| C16 | C15 | O14 | 114.2° | 109.2° |
| C16 | C15 | H5 | 108.3° | 109.6° |
| C16 | C15 | H6 | 108.3° | 109.5° |
| C15 | C16 | H7 | 108.6° | 109.7° |
| C15 | C16 | H8 | 108.6° | 109.7° |
| C16 | N11 | C10 | 129.4° | 121.0° |
| C16 | N11 | C12 | 104.4° | 118.1° |
| N11 | C16 | H7 | 108.6° | 109.7° |
| N11 | C16 | H8 | 108.6° | 109.7° |
| C15 | O14 | C13 | 113.9° | 114.2° |
| O14 | C15 | H5 | 108.3° | 109.5° |
| O14 | C15 | H6 | 108.3° | 109.5° |
| C26 | C27 | C20 | 122.3° | 120.0° |
| C27 | C26 | C23 | 120.4° | 120.0° |
| C27 | C26 | H24 | 119.8° | 120.0° |
| C26 | C27 | H25 | 118.8° | 120.0° |
| C27 | C20 | C19 | 123.1° | 119.9° |
| C27 | C20 | C21 | 115.3° | 120.1° |
| C20 | C27 | H25 | 118.9° | 120.0° |
| C18 | N09 | C10 | 119.6° | 120.0° |
| N09 | C18 | C19 | 113.9° | 109.4° |
| N09 | C18 | H9 | 108.3° | 109.5° |
| N09 | C18 | H10 | 108.4° | 109.5° |
| N09 | C10 | N11 | 131.9° | 120.0° |
| N09 | C10 | O17 | 113.7° | 120.0° |
| C18 | C19 | C20 | 116.3° | 109.4° |
| C19 | C18 | H9 | 108.3° | 109.5° |
| C19 | C18 | H10 | 108.3° | 109.5° |
| C18 | C19 | H11 | 107.8° | 109.5° |
| C18 | C19 | H12 | 107.8° | 109.5° |
| C19 | C20 | C21 | 121.5° | 119.9° |
| C20 | C19 | H11 | 107.7° | 109.5° |
| C20 | C19 | H12 | 107.7° | 109.5° |
| O14 | C13 | C12 | 112.4° | 109.3° |
| O14 | C13 | H3 | 108.7° | 109.5° |
| O14 | C13 | H4 | 108.7° | 109.6° |
| C26 | C23 | O24 | 121.3° | 120.1° |
| C26 | C23 | C22 | 118.6° | 119.9° |
| C23 | C26 | H24 | 119.8° | 120.0° |
| C10 | N11 | C12 | 126.2° | 121.0° |
| N11 | C10 | O17 | 114.4° | 120.0° |
| N11 | C12 | C13 | 114.9° | 108.4° |
| N11 | C12 | H1 | 108.1° | 109.7° |
| N11 | C12 | H2 | 108.1° | 109.7° |
| C20 | C21 | C22 | 123.4° | 120.0° |
| C20 | C21 | H13 | 118.3° | 119.9° |
| C13 | C12 | H1 | 108.1° | 109.6° |
| C13 | C12 | H2 | 108.1° | 109.7° |
| C12 | C13 | H3 | 108.7° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| O24 | C23 | C22 | 120.1° | 120.0° |
| C23 | O24 | C25 | 117.7° | 117.0° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H14 | 120.0° | 120.0° |
| C22 | C21 | H13 | 118.3° | 120.0° |
| C21 | C22 | H14 | 120.0° | 120.0° |
| O24 | C25 | H21 | 109.5° | 109.5° |
| O24 | C25 | H22 | 109.5° | 109.5° |
| O24 | C25 | H23 | 109.5° | 109.4° |
| H1 | C12 | H2 | 109.5° | 109.7° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.7° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H19 | C08 | H20 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.4° | 109.5° |
| H21 | C25 | H23 | 109.5° | 109.5° |
| H22 | C25 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C03 | C02 | H15 | 180.0° | 180.0° |
| C03 | C04 | C07 | H16 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.4° | 179.7° |
| C04 | C03 | C02 | C05 | 0.7° | 0.0° |
| C03 | C04 | C07 | C08 | 178.9° | 179.9° |
| C03 | C04 | C07 | C06 | 0.2° | 0.0° |
| C02 | C03 | C04 | C07 | 0.4° | 0.0° |
| C03 | C02 | O01 | C05 | 179.9° | 179.7° |
| C03 | C02 | C05 | C06 | 0.6° | 0.0° |
| C02 | C03 | C04 | H16 | 179.5° | 179.9° |
| C03 | C02 | C05 | H17 | 179.4° | 180.0° |
| C03 | C02 | O01 | H26 | 180.0° | 89.7° |
| C04 | C07 | C08 | C06 | 178.6° | 179.9° |
| C04 | C07 | C08 | N09 | 163.5° | 86.3° |
| C04 | C07 | C06 | C05 | 0.2° | 0.0° |
| C07 | C04 | C03 | H15 | 179.6° | 180.0° |
| C04 | C07 | C06 | H18 | 179.8° | 180.0° |
| C04 | C07 | C08 | H19 | 75.6° | 153.7° |
| C04 | C07 | C08 | H20 | 42.6° | 33.7° |
| O01 | C02 | C05 | C06 | 179.4° | 179.7° |
| O01 | C02 | C03 | H15 | 0.6° | 0.3° |
| O01 | C02 | C05 | H17 | 0.6° | 0.3° |
| C02 | C05 | C06 | C07 | 0.4° | 0.0° |
| C02 | C05 | C06 | H17 | 180.0° | 180.0° |
| C05 | C02 | C03 | H15 | 179.3° | 180.0° |
| C02 | C05 | C06 | H18 | 179.6° | 180.0° |
| C05 | C02 | O01 | H26 | 0.1° | 90.0° |
| C07 | C08 | N09 | H19 | 120.9° | 120.0° |
| C07 | C08 | N09 | H20 | 120.9° | 120.0° |
| C08 | C07 | C06 | C05 | 178.8° | 180.0° |
| C07 | C08 | N09 | C18 | 79.0° | 93.3° |
| C07 | C08 | N09 | C10 | 101.4° | 86.7° |
| C08 | C07 | C04 | H16 | 1.1° | 0.1° |
| C08 | C07 | C06 | H18 | 1.2° | 0.0° |
| C07 | C08 | H19 | H20 | 117.2° | 120.0° |
| C06 | C07 | C08 | N09 | 15.1° | 93.8° |
| C07 | C06 | C05 | H18 | 180.0° | 180.0° |
| C06 | C07 | C04 | H16 | 179.8° | 180.0° |
| C07 | C06 | C05 | H17 | 179.6° | 180.0° |
| C06 | C07 | C08 | H19 | 105.8° | 26.2° |
| C06 | C07 | C08 | H20 | 136.0° | 146.2° |
| C08 | N09 | C18 | C10 | 179.6° | 180.0° |
| C08 | N09 | C18 | C19 | 74.0° | 68.6° |
| C08 | N09 | C10 | N11 | 0.0° | 166.1° |
| C08 | N09 | C10 | O17 | 179.8° | 13.9° |
| C08 | N09 | C18 | H9 | 165.4° | 51.4° |
| C08 | N09 | C18 | H10 | 46.7° | 171.4° |
| N09 | C08 | H19 | H20 | 117.3° | 120.0° |
| C15 | C16 | N11 | H7 | 120.5° | 119.7° |
| C15 | C16 | N11 | H8 | 120.5° | 119.7° |
| C16 | C15 | O14 | H5 | 120.7° | 120.0° |
| C16 | C15 | O14 | H6 | 120.7° | 119.9° |
| C16 | C15 | O14 | C13 | 12.1° | 62.5° |
| C15 | C16 | N11 | C10 | 117.0° | 129.5° |
| C15 | C16 | N11 | C12 | 64.2° | 50.5° |
| C16 | C15 | H5 | H6 | 117.9° | 120.2° |
| C15 | C16 | H7 | H8 | 118.5° | 120.5° |
| N11 | C16 | C15 | O14 | 50.9° | 52.3° |
| C16 | N11 | C10 | N09 | 1.1° | 159.5° |
| C16 | N11 | C10 | C12 | 178.5° | 180.0° |
| C16 | N11 | C10 | O17 | 179.1° | 20.5° |
| C16 | N11 | C12 | C13 | 22.3° | 50.5° |
| C16 | N11 | C12 | H1 | 143.1° | 69.2° |
| C16 | N11 | C12 | H2 | 98.5° | 170.3° |
| N11 | C16 | C15 | H5 | 171.5° | 172.2° |
| N11 | C16 | C15 | H6 | 69.9° | 67.6° |
| N11 | C16 | H7 | H8 | 118.4° | 120.5° |
| C15 | O14 | C13 | C12 | 51.7° | 62.6° |
| C15 | O14 | C13 | H3 | 68.7° | 57.3° |
| C15 | O14 | C13 | H4 | 172.1° | 177.4° |
| O14 | C15 | H5 | H6 | 117.9° | 120.1° |
| O14 | C15 | C16 | H7 | 171.4° | 172.0° |
| O14 | C15 | C16 | H8 | 69.6° | 67.5° |
| C26 | C27 | C20 | H25 | 180.0° | 179.4° |
| C26 | C27 | C20 | C19 | 179.8° | 179.7° |
| C27 | C26 | C23 | H24 | 180.0° | 179.7° |
| C26 | C27 | C20 | C21 | 0.7° | 0.6° |
| C27 | C26 | C23 | O24 | 179.5° | 179.7° |
| C27 | C26 | C23 | C22 | 0.2° | 0.3° |
| C27 | C20 | C19 | C18 | 147.3° | 90.3° |
| C27 | C20 | C19 | C21 | 179.1° | 179.7° |
| C20 | C27 | C26 | C23 | 0.4° | 0.6° |
| C27 | C20 | C21 | C22 | 0.7° | 0.4° |
| C27 | C20 | C19 | H11 | 91.7° | 149.7° |
| C27 | C20 | C19 | H12 | 26.3° | 29.7° |
| C27 | C20 | C21 | H13 | 179.3° | 179.7° |
| C20 | C27 | C26 | H24 | 179.5° | 179.7° |
| N09 | C18 | C19 | H9 | 120.6° | 120.0° |
| N09 | C18 | C19 | H10 | 120.7° | 120.0° |
| N09 | C18 | C19 | C20 | 66.4° | 180.0° |
| C18 | N09 | C10 | N11 | 179.6° | 13.9° |
| C18 | N09 | C10 | O17 | 0.7° | 166.1° |
| N09 | C18 | H9 | H10 | 118.0° | 120.0° |
| N09 | C18 | C19 | H11 | 172.6° | 60.0° |
| N09 | C18 | C19 | H12 | 54.6° | 60.0° |
| C18 | N09 | C08 | H19 | 41.9° | 26.8° |
| C18 | N09 | C08 | H20 | 160.2° | 146.7° |
| C10 | N09 | C18 | C19 | 105.6° | 111.4° |
| N09 | C10 | N11 | O17 | 179.8° | 180.0° |
| N09 | C10 | N11 | C12 | 179.6° | 20.5° |
| C10 | N09 | C18 | H9 | 15.1° | 128.6° |
| C10 | N09 | C18 | H10 | 133.8° | 8.6° |
| C10 | N09 | C08 | H19 | 137.7° | 153.2° |
| C10 | N09 | C08 | H20 | 19.4° | 33.3° |
| C18 | C19 | C20 | H11 | 121.0° | 120.0° |
| C18 | C19 | C20 | H12 | 121.0° | 120.0° |
| C18 | C19 | C20 | C21 | 33.5° | 90.0° |
| C19 | C18 | H9 | H10 | 118.0° | 120.0° |
| C18 | C19 | H11 | H12 | 116.9° | 120.0° |
| C19 | C20 | C21 | C22 | 179.9° | 180.0° |
| C20 | C19 | C18 | H9 | 54.2° | 60.0° |
| C20 | C19 | C18 | H10 | 172.9° | 60.0° |
| C20 | C19 | H11 | H12 | 116.9° | 120.0° |
| C19 | C20 | C21 | H13 | 0.1° | 0.1° |
| C19 | C20 | C27 | H25 | 0.2° | 0.3° |
| O14 | C13 | C12 | N11 | 33.8° | 52.3° |
| O14 | C13 | C12 | H3 | 120.4° | 120.0° |
| O14 | C13 | C12 | H4 | 120.4° | 120.0° |
| O14 | C13 | C12 | H1 | 87.0° | 67.4° |
| O14 | C13 | C12 | H2 | 154.6° | 172.0° |
| O14 | C13 | H3 | H4 | 118.7° | 120.2° |
| C13 | O14 | C15 | H5 | 108.6° | 177.5° |
| C13 | O14 | C15 | H6 | 132.8° | 57.4° |
| C26 | C23 | O24 | C22 | 179.7° | 179.9° |
| C26 | C23 | C22 | C21 | 0.2° | 0.1° |
| C26 | C23 | O24 | C25 | 130.7° | 0.0° |
| C26 | C23 | C22 | H14 | 179.7° | 180.0° |
| C23 | C26 | C27 | H25 | 179.6° | 180.0° |
| C10 | N11 | C12 | C13 | 158.9° | 129.5° |
| C10 | N11 | C12 | H1 | 38.1° | 110.8° |
| C10 | N11 | C12 | H2 | 80.3° | 9.7° |
| C10 | N11 | C16 | H7 | 3.5° | 9.8° |
| C10 | N11 | C16 | H8 | 122.5° | 110.8° |
| C12 | N11 | C10 | O17 | 0.7° | 159.5° |
| N11 | C12 | C13 | H1 | 120.8° | 119.7° |
| N11 | C12 | C13 | H2 | 120.8° | 119.8° |
| N11 | C12 | H1 | H2 | 117.6° | 120.6° |
| N11 | C12 | C13 | H3 | 86.6° | 67.7° |
| N11 | C12 | C13 | H4 | 154.2° | 172.3° |
| C12 | N11 | C16 | H7 | 175.2° | 170.2° |
| C12 | N11 | C16 | H8 | 56.3° | 69.2° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C20 | C21 | C22 | H13 | 180.0° | 179.9° |
| C21 | C20 | C19 | H11 | 87.5° | 30.0° |
| C21 | C20 | C19 | H12 | 154.5° | 150.0° |
| C20 | C21 | C22 | H14 | 179.4° | 180.0° |
| C21 | C20 | C27 | H25 | 179.3° | 180.0° |
| C13 | C12 | H1 | H2 | 117.5° | 120.5° |
| C12 | C13 | H3 | H4 | 118.7° | 120.0° |
| O24 | C23 | C22 | C21 | 179.5° | 180.0° |
| O24 | C23 | C22 | H14 | 0.5° | 0.1° |
| C23 | O24 | C25 | H21 | 180.0° | 180.0° |
| C23 | O24 | C25 | H22 | 60.0° | 60.0° |
| C23 | O24 | C25 | H23 | 60.0° | 60.0° |
| O24 | C23 | C26 | H24 | 0.5° | 0.0° |
| C23 | C22 | C21 | H14 | 180.0° | 179.9° |
| C22 | C23 | O24 | C25 | 49.0° | 180.0° |
| C23 | C22 | C21 | H13 | 179.5° | 180.0° |
| C22 | C23 | C26 | H24 | 179.8° | 180.0° |
| O24 | C25 | H21 | H22 | 120.0° | 120.0° |
| O24 | C25 | H21 | H23 | 120.0° | 120.0° |
| O24 | C25 | H22 | H23 | 120.0° | 120.0° |
| H1 | C12 | C13 | H3 | 152.6° | 172.6° |
| H1 | C12 | C13 | H4 | 33.4° | 52.6° |
| H2 | C12 | C13 | H3 | 34.2° | 52.1° |
| H2 | C12 | C13 | H4 | 85.0° | 67.9° |
| H5 | C15 | C16 | H7 | 67.9° | 68.0° |
| H5 | C15 | C16 | H8 | 51.1° | 52.5° |
| H6 | C15 | C16 | H7 | 50.6° | 52.1° |
| H6 | C15 | C16 | H8 | 169.7° | 172.6° |
| H9 | C18 | C19 | H11 | 66.7° | 60.0° |
| H9 | C18 | C19 | H12 | 175.2° | 180.0° |
| H10 | C18 | C19 | H11 | 52.0° | 180.0° |
| H10 | C18 | C19 | H12 | 66.1° | 60.0° |
| H13 | C21 | C22 | H14 | 0.5° | 0.1° |
| H15 | C03 | C04 | H16 | 0.5° | 0.0° |
| H17 | C05 | C06 | H18 | 0.4° | 0.0° |
| H21 | C25 | H22 | H23 | 120.0° | 120.0° |
| H24 | C26 | C27 | H25 | 0.5° | 0.3° |






