A1EKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O25 | sing | 1.43Å | 1.41Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| O25 | C24 | sing | 1.36Å | 1.39Å | |
| O01 | C02 | sing | 1.36Å | 1.38Å | |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.62Å | |
| C18 | N09 | sing | 1.47Å | 1.46Å | |
| C21 | C19 | sing | 1.51Å | 1.52Å | |
| C21 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C07 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.46Å | 1.47Å | |
| C19 | O20 | sing | 1.43Å | 1.43Å | |
| C13 | O14 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.58Å | |
| N09 | C10 | sing | 1.35Å | 1.48Å | |
| O14 | C15 | sing | 1.43Å | 1.39Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| C10 | N11 | sing | 1.35Å | 1.45Å | |
| C10 | O17 | doub | 1.22Å | 1.24Å | |
| N11 | C16 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.56Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.08Å | 1.08Å | |
| C28 | H24 | sing | 1.08Å | 1.08Å | |
| O01 | H25 | sing | 0.97Å | 0.95Å | |
| O20 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | O25 | C24 | 119.1° | 117.0° |
| O25 | C26 | H20 | 109.5° | 109.4° |
| O25 | C26 | H21 | 109.5° | 109.4° |
| O25 | C26 | H22 | 109.5° | 109.5° |
| C22 | C23 | C24 | 120.5° | 119.9° |
| C23 | C22 | C21 | 121.7° | 120.1° |
| C23 | C22 | H18 | 119.2° | 119.9° |
| C22 | C23 | H19 | 119.7° | 120.1° |
| C23 | C24 | O25 | 120.6° | 120.0° |
| C23 | C24 | C27 | 118.4° | 119.9° |
| C24 | C23 | H19 | 119.7° | 120.0° |
| C06 | C05 | C02 | 119.7° | 119.9° |
| C05 | C06 | C07 | 121.4° | 120.1° |
| C06 | C05 | H3 | 120.2° | 120.0° |
| C05 | C06 | H4 | 119.3° | 119.9° |
| C05 | C02 | O01 | 119.8° | 120.1° |
| C05 | C02 | C03 | 120.7° | 119.9° |
| C02 | C05 | H3 | 120.2° | 120.0° |
| O25 | C24 | C27 | 120.9° | 120.1° |
| O01 | C02 | C03 | 119.4° | 120.0° |
| C02 | O01 | H25 | 109.5° | 114.0° |
| C06 | C07 | C08 | 121.2° | 120.0° |
| C06 | C07 | C04 | 117.3° | 120.1° |
| C07 | C06 | H4 | 119.3° | 120.0° |
| C22 | C21 | C19 | 121.6° | 119.9° |
| C22 | C21 | C28 | 116.7° | 120.1° |
| C21 | C22 | H18 | 119.1° | 120.0° |
| C24 | C27 | C28 | 120.3° | 120.0° |
| C24 | C27 | H23 | 119.9° | 120.0° |
| C02 | C03 | C04 | 119.4° | 119.9° |
| C02 | C03 | H1 | 120.3° | 120.0° |
| C19 | C18 | N09 | 105.8° | 109.5° |
| C18 | C19 | C21 | 122.8° | 109.5° |
| C18 | C19 | O20 | 108.5° | 109.5° |
| C19 | C18 | H15 | 110.4° | 109.5° |
| C19 | C18 | H16 | 110.4° | 109.5° |
| C18 | C19 | H17 | 106.2° | 109.5° |
| C18 | N09 | C08 | 117.0° | 120.0° |
| C18 | N09 | C10 | 126.8° | 120.0° |
| N09 | C18 | H15 | 110.4° | 109.5° |
| N09 | C18 | H16 | 110.4° | 109.5° |
| C19 | C21 | C28 | 121.7° | 120.0° |
| C21 | C19 | O20 | 103.0° | 109.5° |
| C21 | C19 | H17 | 107.3° | 109.5° |
| C21 | C28 | C27 | 122.4° | 120.1° |
| C21 | C28 | H24 | 118.8° | 119.9° |
| C08 | C07 | C04 | 121.4° | 119.9° |
| C07 | C08 | N09 | 114.0° | 109.5° |
| C07 | C08 | H5 | 108.3° | 109.5° |
| C07 | C08 | H6 | 108.3° | 109.5° |
| C07 | C04 | C03 | 121.5° | 120.0° |
| C07 | C04 | H2 | 119.2° | 120.0° |
| C28 | C27 | H23 | 119.9° | 120.0° |
| C27 | C28 | H24 | 118.8° | 120.0° |
| C04 | C03 | H1 | 120.3° | 120.0° |
| C03 | C04 | H2 | 119.2° | 120.0° |
| C08 | N09 | C10 | 116.0° | 120.0° |
| N09 | C08 | H5 | 108.3° | 109.5° |
| N09 | C08 | H6 | 108.3° | 109.5° |
| O20 | C19 | H17 | 108.4° | 109.4° |
| C19 | O20 | H26 | 109.5° | 113.9° |
| O14 | C13 | C12 | 110.6° | 109.2° |
| C13 | O14 | C15 | 112.5° | 114.2° |
| O14 | C13 | H9 | 109.2° | 109.5° |
| O14 | C13 | H10 | 109.2° | 109.5° |
| C13 | C12 | N11 | 105.9° | 108.4° |
| C13 | C12 | H7 | 110.4° | 109.7° |
| C13 | C12 | H8 | 110.4° | 109.7° |
| C12 | C13 | H9 | 109.2° | 109.5° |
| C12 | C13 | H10 | 109.2° | 109.5° |
| N09 | C10 | N11 | 127.8° | 120.0° |
| N09 | C10 | O17 | 116.5° | 120.0° |
| O14 | C15 | C16 | 111.0° | 109.2° |
| O14 | C15 | H11 | 109.1° | 109.5° |
| O14 | C15 | H12 | 109.1° | 109.5° |
| C12 | N11 | C10 | 127.6° | 121.0° |
| C12 | N11 | C16 | 106.5° | 118.0° |
| N11 | C12 | H7 | 110.4° | 109.7° |
| N11 | C12 | H8 | 110.4° | 109.7° |
| N11 | C10 | O17 | 115.7° | 120.0° |
| C10 | N11 | C16 | 125.8° | 121.0° |
| N11 | C16 | C15 | 109.4° | 108.4° |
| N11 | C16 | H13 | 109.5° | 109.7° |
| N11 | C16 | H14 | 109.5° | 109.7° |
| C16 | C15 | H11 | 109.1° | 109.5° |
| C16 | C15 | H12 | 109.1° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.7° |
| C15 | C16 | H14 | 109.5° | 109.6° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.4° | 109.7° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.4° | 109.7° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H20 | C26 | H22 | 109.4° | 109.5° |
| H21 | C26 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | O25 | C24 | C23 | 84.6° | 180.0° |
| C26 | O25 | C24 | C27 | 96.9° | 0.1° |
| O25 | C26 | H20 | H21 | 120.0° | 119.9° |
| O25 | C26 | H20 | H22 | 120.0° | 120.0° |
| O25 | C26 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.9° |
| C22 | C23 | C24 | O25 | 179.3° | 180.0° |
| C23 | C22 | C21 | H18 | 180.0° | 179.9° |
| C22 | C23 | C24 | C27 | 0.8° | 0.1° |
| C23 | C22 | C21 | C19 | 179.1° | 180.0° |
| C23 | C22 | C21 | C28 | 1.6° | 0.4° |
| C23 | C24 | O25 | C27 | 178.5° | 179.9° |
| C24 | C23 | C22 | C21 | 0.4° | 0.1° |
| C23 | C24 | C27 | C28 | 0.8° | 0.3° |
| C24 | C23 | C22 | H18 | 179.6° | 180.0° |
| C23 | C24 | C27 | H23 | 179.2° | 179.9° |
| C06 | C05 | C02 | H3 | 180.0° | 180.0° |
| C06 | C05 | C02 | O01 | 179.5° | 179.7° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C06 | C05 | C02 | C03 | 0.6° | 0.0° |
| C05 | C06 | C07 | C08 | 179.1° | 180.0° |
| C05 | C06 | C07 | C04 | 1.7° | 0.0° |
| C05 | C02 | O01 | C03 | 178.9° | 179.7° |
| C02 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | C02 | C03 | C04 | 0.5° | 0.0° |
| C05 | C02 | C03 | H1 | 179.5° | 180.0° |
| C02 | C05 | C06 | H4 | 179.5° | 180.0° |
| C05 | C02 | O01 | H25 | 180.0° | 90.3° |
| O25 | C24 | C27 | C28 | 179.3° | 179.8° |
| O25 | C24 | C23 | H19 | 0.7° | 0.1° |
| C24 | O25 | C26 | H20 | 180.0° | 60.1° |
| C24 | O25 | C26 | H21 | 60.0° | 180.0° |
| C24 | O25 | C26 | H22 | 60.0° | 59.9° |
| O25 | C24 | C27 | H23 | 0.7° | 0.0° |
| O01 | C02 | C03 | C04 | 179.4° | 179.7° |
| O01 | C02 | C03 | H1 | 0.6° | 0.3° |
| O01 | C02 | C05 | H3 | 0.5° | 0.3° |
| C06 | C07 | C08 | C04 | 177.3° | 180.0° |
| C06 | C07 | C04 | C03 | 1.9° | 0.0° |
| C06 | C07 | C08 | N09 | 66.3° | 90.0° |
| C06 | C07 | C04 | H2 | 178.1° | 179.9° |
| C07 | C06 | C05 | H3 | 179.5° | 180.0° |
| C06 | C07 | C08 | H5 | 173.0° | 150.0° |
| C06 | C07 | C08 | H6 | 54.3° | 30.0° |
| C22 | C21 | C19 | C18 | 68.1° | 86.7° |
| C22 | C21 | C19 | C28 | 177.3° | 179.7° |
| C22 | C21 | C28 | C27 | 1.6° | 0.6° |
| C22 | C21 | C19 | O20 | 169.5° | 33.3° |
| C22 | C21 | C19 | H17 | 55.2° | 153.3° |
| C21 | C22 | C23 | H19 | 179.6° | 180.0° |
| C22 | C21 | C28 | H24 | 178.4° | 179.8° |
| C24 | C27 | C28 | C21 | 0.4° | 0.6° |
| C24 | C27 | C28 | H23 | 180.0° | 179.8° |
| C27 | C24 | C23 | H19 | 179.2° | 180.0° |
| C24 | C27 | C28 | H24 | 179.6° | 179.8° |
| C02 | C03 | C04 | C07 | 0.8° | 0.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | H2 | 179.2° | 179.9° |
| C03 | C02 | C05 | H3 | 179.3° | 180.0° |
| C03 | C02 | O01 | H25 | 1.1° | 90.0° |
| C19 | C18 | N09 | H15 | 119.4° | 120.0° |
| C19 | C18 | N09 | H16 | 119.4° | 120.0° |
| C18 | C19 | C21 | O20 | 122.4° | 120.0° |
| C18 | C19 | C21 | H17 | 123.3° | 120.0° |
| C18 | C19 | C21 | C28 | 114.6° | 93.7° |
| C19 | C18 | N09 | C08 | 79.9° | 70.7° |
| C18 | C19 | O20 | H17 | 114.9° | 120.0° |
| C19 | C18 | N09 | C10 | 94.2° | 109.3° |
| C19 | C18 | H15 | H16 | 121.7° | 120.0° |
| C18 | C19 | O20 | H26 | 180.0° | 60.0° |
| N09 | C18 | C19 | C21 | 179.7° | 174.1° |
| C18 | N09 | C08 | C07 | 117.4° | 90.0° |
| C18 | N09 | C08 | C10 | 174.7° | 180.0° |
| N09 | C18 | C19 | O20 | 59.8° | 65.9° |
| C18 | N09 | C10 | N11 | 5.1° | 14.6° |
| C18 | N09 | C10 | O17 | 175.2° | 165.4° |
| C18 | N09 | C08 | H5 | 121.9° | 30.0° |
| C18 | N09 | C08 | H6 | 3.2° | 149.9° |
| N09 | C18 | H15 | H16 | 121.7° | 120.0° |
| N09 | C18 | C19 | H17 | 56.5° | 54.0° |
| C19 | C21 | C28 | C27 | 179.1° | 179.7° |
| C21 | C19 | O20 | H17 | 113.5° | 120.0° |
| C21 | C19 | C18 | H15 | 60.2° | 65.9° |
| C21 | C19 | C18 | H16 | 60.9° | 54.1° |
| C19 | C21 | C22 | H18 | 1.0° | 0.0° |
| C19 | C21 | C28 | H24 | 1.0° | 0.1° |
| C21 | C19 | O20 | H26 | 48.4° | 60.0° |
| C21 | C28 | C27 | H24 | 180.0° | 179.6° |
| C28 | C21 | C19 | O20 | 7.8° | 146.3° |
| C28 | C21 | C19 | H17 | 122.2° | 26.4° |
| C28 | C21 | C22 | H18 | 178.4° | 179.7° |
| C21 | C28 | C27 | H23 | 179.6° | 179.6° |
| C08 | C07 | C04 | C03 | 179.3° | 180.0° |
| C07 | C08 | N09 | H5 | 120.6° | 120.0° |
| C07 | C08 | N09 | H6 | 120.7° | 120.0° |
| C07 | C08 | N09 | C10 | 67.8° | 90.0° |
| C08 | C07 | C04 | H2 | 0.7° | 0.0° |
| C08 | C07 | C06 | H4 | 0.8° | 0.0° |
| C07 | C08 | H5 | H6 | 118.0° | 120.0° |
| C07 | C04 | C03 | H2 | 180.0° | 179.9° |
| C04 | C07 | C08 | N09 | 111.0° | 90.0° |
| C07 | C04 | C03 | H1 | 179.2° | 180.0° |
| C04 | C07 | C06 | H4 | 178.3° | 180.0° |
| C04 | C07 | C08 | H5 | 9.7° | 30.0° |
| C04 | C07 | C08 | H6 | 128.4° | 150.0° |
| C08 | N09 | C10 | N11 | 179.3° | 165.3° |
| C08 | N09 | C10 | O17 | 1.1° | 14.6° |
| N09 | C08 | H5 | H6 | 117.9° | 120.0° |
| C08 | N09 | C18 | H15 | 160.7° | 49.4° |
| C08 | N09 | C18 | H16 | 39.5° | 169.3° |
| O20 | C19 | C18 | H15 | 59.6° | 54.2° |
| O20 | C19 | C18 | H16 | 179.2° | 174.1° |
| O14 | C13 | C12 | H9 | 120.2° | 119.9° |
| O14 | C13 | C12 | H10 | 120.2° | 120.0° |
| O14 | C13 | C12 | N11 | 31.7° | 52.3° |
| C13 | O14 | C15 | C16 | 63.5° | 62.6° |
| O14 | C13 | C12 | H7 | 151.1° | 172.0° |
| O14 | C13 | C12 | H8 | 87.8° | 67.5° |
| O14 | C13 | H9 | H10 | 119.5° | 120.2° |
| C13 | O14 | C15 | H11 | 56.7° | 57.4° |
| C13 | O14 | C15 | H12 | 176.3° | 177.5° |
| C12 | C13 | O14 | C15 | 36.1° | 62.6° |
| C13 | C12 | N11 | H7 | 119.5° | 119.7° |
| C13 | C12 | N11 | H8 | 119.5° | 119.8° |
| C13 | C12 | N11 | C10 | 102.0° | 129.5° |
| C13 | C12 | N11 | C16 | 74.2° | 50.6° |
| C13 | C12 | H7 | H8 | 121.6° | 120.5° |
| C12 | C13 | H9 | H10 | 119.5° | 120.1° |
| N09 | C10 | N11 | C12 | 1.8° | 9.0° |
| N09 | C10 | N11 | O17 | 179.7° | 179.9° |
| N09 | C10 | N11 | C16 | 177.2° | 170.9° |
| C10 | N09 | C08 | H5 | 52.8° | 150.0° |
| C10 | N09 | C08 | H6 | 171.5° | 30.0° |
| C10 | N09 | C18 | H15 | 25.2° | 130.7° |
| C10 | N09 | C18 | H16 | 146.4° | 10.7° |
| O14 | C15 | C16 | N11 | 19.2° | 52.3° |
| O14 | C15 | C16 | H11 | 120.2° | 119.9° |
| O14 | C15 | C16 | H12 | 120.2° | 120.0° |
| C15 | O14 | C13 | H9 | 156.3° | 177.5° |
| C15 | O14 | C13 | H10 | 84.1° | 57.4° |
| O14 | C15 | H11 | H12 | 119.3° | 120.1° |
| O14 | C15 | C16 | H13 | 100.8° | 67.4° |
| O14 | C15 | C16 | H14 | 139.2° | 172.0° |
| C12 | N11 | C10 | C16 | 175.5° | 180.0° |
| C12 | N11 | C10 | O17 | 177.9° | 170.9° |
| C12 | N11 | C16 | C15 | 47.9° | 50.6° |
| N11 | C12 | H7 | H8 | 121.7° | 120.5° |
| N11 | C12 | C13 | H9 | 88.5° | 172.2° |
| N11 | C12 | C13 | H10 | 151.9° | 67.6° |
| C12 | N11 | C16 | H13 | 168.0° | 69.2° |
| C12 | N11 | C16 | H14 | 72.0° | 170.2° |
| C10 | N11 | C16 | C15 | 128.3° | 129.5° |
| C10 | N11 | C12 | H7 | 17.5° | 9.7° |
| C10 | N11 | C12 | H8 | 138.5° | 110.7° |
| C10 | N11 | C16 | H13 | 8.3° | 110.8° |
| C10 | N11 | C16 | H14 | 111.7° | 9.8° |
| O17 | C10 | N11 | C16 | 2.4° | 9.1° |
| N11 | C16 | C15 | H13 | 120.0° | 119.7° |
| N11 | C16 | C15 | H14 | 120.0° | 119.7° |
| C16 | N11 | C12 | H7 | 166.4° | 170.3° |
| C16 | N11 | C12 | H8 | 45.3° | 69.2° |
| N11 | C16 | C15 | H11 | 101.0° | 67.6° |
| N11 | C16 | C15 | H12 | 139.5° | 172.3° |
| N11 | C16 | H13 | H14 | 120.0° | 120.6° |
| C16 | C15 | H11 | H12 | 119.3° | 120.1° |
| C15 | C16 | H13 | H14 | 120.0° | 120.5° |
| H1 | C03 | C04 | H2 | 0.8° | 0.0° |
| H3 | C05 | C06 | H4 | 0.5° | 0.0° |
| H7 | C12 | C13 | H9 | 31.0° | 68.1° |
| H7 | C12 | C13 | H10 | 88.7° | 52.1° |
| H8 | C12 | C13 | H9 | 152.0° | 52.4° |
| H8 | C12 | C13 | H10 | 32.4° | 172.6° |
| H11 | C15 | C16 | H13 | 139.0° | 172.7° |
| H11 | C15 | C16 | H14 | 19.0° | 52.1° |
| H12 | C15 | C16 | H13 | 19.5° | 52.6° |
| H12 | C15 | C16 | H14 | 100.5° | 68.0° |
| H15 | C18 | C19 | H17 | 176.0° | 174.1° |
| H16 | C18 | C19 | H17 | 62.9° | 66.0° |
| H17 | C19 | O20 | H26 | 65.1° | 180.0° |
| H18 | C22 | C23 | H19 | 0.4° | 0.1° |
| H20 | C26 | H21 | H22 | 120.0° | 120.1° |
| H23 | C27 | C28 | H24 | 0.4° | 0.0° |
