A1DB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C17 | doub | 1.21Å | 1.19Å | |
| C17 | O16 | sing | 1.34Å | 1.40Å | |
| C17 | C18 | sing | 1.48Å | 1.51Å | |
| O16 | C15 | sing | 1.45Å | 1.42Å | |
| C18 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.34Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| C19 | C20 | doub | 1.37Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| F01 | C02 | sing | 1.40Å | 1.36Å | |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O25 | doub | 1.21Å | 1.18Å | |
| C13 | N12 | sing | 1.35Å | 1.45Å | |
| C11 | N12 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.52Å | 1.53Å | |
| F28 | C02 | sing | 1.40Å | 1.36Å | |
| N12 | C06 | sing | 1.40Å | 1.47Å | |
| C05 | C06 | doub | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.51Å | 1.53Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C06 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.52Å | 1.52Å | |
| C04 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | O08 | sing | 1.43Å | 1.40Å | |
| C07 | O08 | sing | 1.37Å | 1.42Å | |
| C07 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C27 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C17 | O16 | 126.7° | 125.0° |
| O24 | C17 | C18 | 126.7° | 124.8° |
| O16 | C17 | C18 | 106.6° | 110.2° |
| C17 | O16 | C15 | 105.1° | 109.1° |
| C17 | C18 | C23 | 132.6° | 132.6° |
| C17 | C18 | C19 | 107.3° | 108.0° |
| O16 | C15 | C19 | 105.3° | 106.4° |
| O16 | C15 | C14 | 112.5° | 110.1° |
| O16 | C15 | H3 | 110.2° | 110.1° |
| C23 | C18 | C19 | 120.1° | 119.4° |
| C18 | C23 | C22 | 119.5° | 119.8° |
| C18 | C23 | H4 | 120.2° | 120.1° |
| C18 | C19 | C15 | 107.0° | 106.4° |
| C18 | C19 | C20 | 120.4° | 120.3° |
| C23 | C22 | C21 | 120.4° | 120.3° |
| C22 | C23 | H4 | 120.2° | 120.1° |
| C23 | C22 | H15 | 119.8° | 119.8° |
| C19 | C15 | C14 | 110.9° | 110.1° |
| C15 | C19 | C20 | 132.6° | 133.3° |
| C19 | C15 | H3 | 108.6° | 110.1° |
| C15 | C14 | C13 | 108.2° | 109.5° |
| C15 | C14 | H1 | 109.8° | 109.5° |
| C15 | C14 | H2 | 109.8° | 109.5° |
| C14 | C15 | H3 | 109.2° | 110.1° |
| C19 | C20 | C21 | 119.6° | 119.9° |
| C19 | C20 | H13 | 120.2° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | H14 | 120.0° | 119.9° |
| C21 | C22 | H15 | 119.8° | 119.8° |
| C14 | C13 | O25 | 118.6° | 120.0° |
| C14 | C13 | N12 | 121.2° | 120.0° |
| C13 | C14 | H1 | 109.8° | 109.5° |
| C13 | C14 | H2 | 109.8° | 109.5° |
| F01 | C02 | F28 | 109.1° | 109.4° |
| F01 | C02 | C04 | 109.9° | 109.5° |
| F01 | C02 | F03 | 109.0° | 109.5° |
| C21 | C20 | H13 | 120.2° | 120.0° |
| C20 | C21 | H14 | 120.0° | 119.9° |
| O25 | C13 | N12 | 120.2° | 120.0° |
| C13 | N12 | C11 | 115.3° | 121.0° |
| C13 | N12 | C06 | 116.2° | 120.9° |
| N12 | C11 | C10 | 113.3° | 110.3° |
| C11 | N12 | C06 | 128.5° | 118.1° |
| N12 | C11 | H11 | 108.5° | 109.3° |
| N12 | C11 | H12 | 108.5° | 109.3° |
| C11 | C10 | C09 | 112.5° | 112.5° |
| C11 | C10 | H9 | 108.7° | 108.9° |
| C11 | C10 | H10 | 108.7° | 108.8° |
| C10 | C11 | H11 | 108.5° | 109.3° |
| C10 | C11 | H12 | 108.5° | 109.3° |
| F28 | C02 | C04 | 109.6° | 109.5° |
| F28 | C02 | F03 | 109.9° | 109.5° |
| N12 | C06 | C05 | 120.4° | 120.8° |
| N12 | C06 | C07 | 119.8° | 119.1° |
| C06 | C05 | C04 | 120.4° | 119.6° |
| C05 | C06 | C07 | 119.8° | 120.1° |
| C06 | C05 | H6 | 119.8° | 120.2° |
| C05 | C04 | C02 | 120.1° | 119.9° |
| C05 | C04 | C27 | 119.6° | 120.2° |
| C04 | C05 | H6 | 119.8° | 120.2° |
| C04 | C02 | F03 | 109.4° | 109.5° |
| C02 | C04 | C27 | 120.3° | 119.9° |
| C06 | C07 | O08 | 120.0° | 119.6° |
| C06 | C07 | C26 | 119.9° | 120.0° |
| C10 | C09 | O08 | 112.2° | 111.3° |
| C10 | C09 | H7 | 108.8° | 109.2° |
| C10 | C09 | H8 | 108.7° | 109.1° |
| C09 | C10 | H9 | 108.7° | 108.9° |
| C09 | C10 | H10 | 108.7° | 108.9° |
| C04 | C27 | C26 | 120.1° | 120.3° |
| C04 | C27 | H5 | 119.9° | 119.8° |
| C09 | O08 | C07 | 112.9° | 116.4° |
| O08 | C09 | H7 | 108.8° | 109.1° |
| O08 | C09 | H8 | 108.8° | 109.1° |
| O08 | C07 | C26 | 120.1° | 120.4° |
| C07 | C26 | C27 | 120.2° | 119.7° |
| C07 | C26 | H16 | 119.9° | 120.1° |
| C26 | C27 | H5 | 120.0° | 119.9° |
| C27 | C26 | H16 | 119.9° | 120.2° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.5° | 109.1° |
| H9 | C10 | H10 | 109.4° | 108.8° |
| H11 | C11 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C17 | O16 | C18 | 179.4° | 180.0° |
| O24 | C17 | O16 | C15 | 150.7° | 180.0° |
| O24 | C17 | C18 | C23 | 18.5° | 0.0° |
| O24 | C17 | C18 | C19 | 161.9° | 180.0° |
| O16 | C17 | C18 | C23 | 162.1° | 180.0° |
| O16 | C17 | C18 | C19 | 17.5° | 0.0° |
| C17 | O16 | C15 | C19 | 28.6° | 0.0° |
| C17 | O16 | C15 | C14 | 149.6° | 119.3° |
| C17 | O16 | C15 | H3 | 88.3° | 119.2° |
| C18 | C17 | O16 | C15 | 28.7° | 0.0° |
| C17 | C18 | C23 | C19 | 179.6° | 180.0° |
| C17 | C18 | C23 | C22 | 179.8° | 180.0° |
| C17 | C18 | C19 | C15 | 0.5° | 0.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C17 | C18 | C23 | H4 | 0.2° | 0.0° |
| O16 | C15 | C19 | C18 | 18.0° | 0.0° |
| O16 | C15 | C19 | C14 | 122.0° | 119.2° |
| O16 | C15 | C19 | H3 | 118.0° | 119.3° |
| O16 | C15 | C14 | H3 | 122.7° | 121.5° |
| O16 | C15 | C19 | C20 | 162.4° | 180.0° |
| O16 | C15 | C14 | C13 | 148.5° | 68.1° |
| O16 | C15 | C14 | H1 | 91.7° | 172.0° |
| O16 | C15 | C14 | H2 | 28.7° | 51.9° |
| C18 | C23 | C22 | H4 | 180.0° | 180.0° |
| C23 | C18 | C19 | C15 | 179.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C23 | C22 | C21 | 0.1° | 0.0° |
| C18 | C23 | C22 | H15 | 179.9° | 180.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.0° |
| C18 | C19 | C15 | C20 | 179.6° | 180.0° |
| C18 | C19 | C15 | C14 | 140.0° | 119.2° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C15 | H3 | 100.0° | 119.3° |
| C19 | C18 | C23 | H4 | 179.8° | 180.0° |
| C18 | C19 | C20 | H13 | 179.9° | 180.0° |
| C23 | C22 | C21 | H15 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C23 | C22 | C21 | H14 | 179.9° | 180.0° |
| C19 | C15 | C14 | H3 | 119.6° | 121.5° |
| C19 | C15 | C14 | C13 | 93.9° | 175.0° |
| C15 | C19 | C20 | C21 | 179.6° | 180.0° |
| C19 | C15 | C14 | H1 | 25.9° | 55.0° |
| C19 | C15 | C14 | H2 | 146.3° | 65.0° |
| C15 | C19 | C20 | H13 | 0.4° | 0.0° |
| C14 | C15 | C19 | C20 | 40.4° | 60.8° |
| C15 | C14 | C13 | H1 | 119.8° | 120.0° |
| C15 | C14 | C13 | H2 | 119.8° | 120.0° |
| C15 | C14 | C13 | O25 | 37.3° | 0.1° |
| C15 | C14 | C13 | N12 | 142.4° | 180.0° |
| C15 | C14 | H1 | H2 | 120.6° | 120.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C15 | H3 | 79.6° | 60.7° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 180.0° |
| C21 | C22 | C23 | H4 | 179.9° | 180.0° |
| C22 | C21 | C20 | H13 | 179.9° | 180.0° |
| C14 | C13 | O25 | N12 | 179.7° | 179.9° |
| C14 | C13 | N12 | C11 | 0.3° | 180.0° |
| C14 | C13 | N12 | C06 | 179.4° | 0.0° |
| C13 | C14 | H1 | H2 | 120.6° | 120.0° |
| C13 | C14 | C15 | H3 | 25.8° | 53.5° |
| F01 | C02 | F28 | C04 | 120.4° | 120.0° |
| F01 | C02 | F28 | F03 | 119.4° | 120.0° |
| F01 | C02 | C04 | C05 | 68.8° | 60.0° |
| F01 | C02 | C04 | F03 | 119.6° | 120.0° |
| F01 | C02 | C04 | C27 | 111.3° | 120.0° |
| C20 | C21 | C22 | H15 | 179.9° | 179.9° |
| O25 | C13 | N12 | C11 | 180.0° | 0.1° |
| O25 | C13 | N12 | C06 | 0.3° | 179.9° |
| O25 | C13 | C14 | H1 | 82.5° | 120.1° |
| O25 | C13 | C14 | H2 | 157.1° | 119.9° |
| C13 | N12 | C11 | C06 | 179.7° | 180.0° |
| C13 | N12 | C11 | C10 | 118.2° | 98.4° |
| C13 | N12 | C06 | C05 | 56.4° | 66.1° |
| C13 | N12 | C06 | C07 | 124.4° | 114.5° |
| N12 | C13 | C14 | H1 | 97.8° | 60.0° |
| N12 | C13 | C14 | H2 | 22.6° | 60.0° |
| C13 | N12 | C11 | H11 | 2.4° | 141.4° |
| C13 | N12 | C11 | H12 | 121.3° | 21.8° |
| N12 | C11 | C10 | H11 | 120.6° | 120.2° |
| N12 | C11 | C10 | H12 | 120.6° | 120.3° |
| C11 | N12 | C06 | C05 | 123.3° | 113.9° |
| C11 | N12 | C06 | C07 | 55.9° | 65.5° |
| N12 | C11 | C10 | C09 | 50.6° | 63.6° |
| N12 | C11 | C10 | H9 | 69.8° | 175.6° |
| N12 | C11 | C10 | H10 | 171.1° | 57.1° |
| N12 | C11 | H11 | H12 | 118.3° | 119.6° |
| C10 | C11 | N12 | C06 | 62.1° | 81.6° |
| C11 | C10 | C09 | H9 | 120.4° | 120.8° |
| C11 | C10 | C09 | H10 | 120.5° | 120.7° |
| C11 | C10 | C09 | O08 | 72.6° | 66.6° |
| C11 | C10 | C09 | H7 | 167.0° | 172.9° |
| C11 | C10 | C09 | H8 | 47.8° | 53.9° |
| C11 | C10 | H9 | H10 | 118.6° | 118.4° |
| C10 | C11 | H11 | H12 | 118.2° | 119.5° |
| F28 | C02 | C04 | C05 | 51.0° | 60.0° |
| F28 | C02 | C04 | F03 | 120.5° | 120.0° |
| F28 | C02 | C04 | C27 | 128.8° | 120.0° |
| N12 | C06 | C05 | C07 | 179.1° | 179.4° |
| N12 | C06 | C05 | C04 | 179.8° | 179.1° |
| N12 | C06 | C07 | O08 | 0.5° | 1.3° |
| N12 | C06 | C07 | C26 | 179.8° | 178.9° |
| N12 | C06 | C05 | H6 | 0.2° | 0.9° |
| C06 | N12 | C11 | H11 | 177.3° | 38.7° |
| C06 | N12 | C11 | H12 | 58.4° | 158.2° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.5° | 180.0° |
| C06 | C05 | C04 | C27 | 0.4° | 0.0° |
| C05 | C06 | C07 | O08 | 179.6° | 179.3° |
| C05 | C06 | C07 | C26 | 0.7° | 0.5° |
| C05 | C04 | C02 | C27 | 179.9° | 180.0° |
| C05 | C04 | C02 | F03 | 171.6° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.3° |
| C05 | C04 | C27 | C26 | 0.2° | 0.2° |
| C05 | C04 | C27 | H5 | 179.8° | 179.6° |
| C02 | C04 | C27 | C26 | 179.6° | 179.9° |
| C02 | C04 | C27 | H5 | 0.4° | 0.4° |
| C02 | C04 | C05 | H6 | 0.5° | 0.0° |
| F03 | C02 | C04 | C27 | 8.3° | 0.0° |
| C06 | C07 | O08 | C09 | 64.6° | 68.7° |
| C06 | C07 | O08 | C26 | 179.7° | 179.8° |
| C06 | C07 | C26 | C27 | 0.5° | 0.3° |
| C07 | C06 | C05 | H6 | 179.4° | 179.7° |
| C06 | C07 | C26 | H16 | 179.5° | 179.4° |
| C10 | C09 | O08 | H7 | 120.4° | 120.5° |
| C10 | C09 | O08 | H8 | 120.4° | 120.4° |
| C10 | C09 | O08 | C07 | 95.0° | 86.4° |
| C10 | C09 | H7 | H8 | 118.7° | 119.1° |
| C09 | C10 | H9 | H10 | 118.6° | 118.5° |
| C09 | C10 | C11 | H11 | 171.2° | 56.6° |
| C09 | C10 | C11 | H12 | 69.9° | 176.1° |
| C04 | C27 | C26 | C07 | 0.3° | 0.0° |
| C04 | C27 | C26 | H5 | 180.0° | 179.7° |
| C27 | C04 | C05 | H6 | 179.6° | 180.0° |
| C04 | C27 | C26 | H16 | 179.7° | 179.8° |
| C09 | O08 | C07 | C26 | 115.7° | 111.5° |
| O08 | C09 | H7 | H8 | 118.8° | 119.1° |
| O08 | C09 | C10 | H9 | 47.8° | 172.6° |
| O08 | C09 | C10 | H10 | 166.9° | 54.1° |
| O08 | C07 | C26 | C27 | 179.8° | 179.4° |
| C07 | O08 | C09 | H7 | 144.6° | 153.1° |
| C07 | O08 | C09 | H8 | 25.4° | 34.0° |
| O08 | C07 | C26 | H16 | 0.2° | 0.8° |
| C07 | C26 | C27 | H16 | 180.0° | 179.8° |
| C07 | C26 | C27 | H5 | 179.7° | 179.8° |
| H1 | C14 | C15 | H3 | 145.6° | 66.5° |
| H2 | C14 | C15 | H3 | 94.0° | 173.5° |
| H4 | C23 | C22 | H15 | 0.1° | 0.1° |
| H5 | C27 | C26 | H16 | 0.3° | 0.0° |
| H7 | C09 | C10 | H9 | 72.6° | 52.1° |
| H7 | C09 | C10 | H10 | 46.5° | 66.3° |
| H8 | C09 | C10 | H9 | 168.2° | 67.0° |
| H8 | C09 | C10 | H10 | 72.7° | 174.6° |
| H9 | C10 | C11 | H11 | 50.8° | 64.2° |
| H9 | C10 | C11 | H12 | 169.6° | 55.3° |
| H10 | C10 | C11 | H11 | 68.3° | 177.4° |
| H10 | C10 | C11 | H12 | 50.6° | 63.1° |
| H13 | C20 | C21 | H14 | 0.1° | 0.0° |
| H14 | C21 | C22 | H15 | 0.1° | 0.0° |
