8DU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C01 | sing | 1.36Å | 1.37Å | |
| C22 | O21 | sing | 1.43Å | 1.38Å | |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C06 | sing | 1.74Å | 1.73Å | |
| O21 | C18 | sing | 1.36Å | 1.38Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | O07 | sing | 1.36Å | 1.37Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C10 | sing | 1.48Å | 1.49Å | |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C27 | C26 | sing | 1.53Å | 1.49Å | |
| C27 | C25 | sing | 1.53Å | 1.50Å | |
| C10 | C14 | sing | 1.47Å | 1.46Å | Aromatic |
| C10 | N11 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.44Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.50Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| N11 | O12 | sing | 1.21Å | 1.33Å | Aromatic |
| C13 | O12 | sing | 1.34Å | 1.30Å | Aromatic |
| C13 | N23 | sing | 1.38Å | 1.43Å | |
| C24 | N23 | sing | 1.35Å | 1.43Å | |
| C24 | O28 | doub | 1.21Å | 1.23Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| O07 | H3 | sing | 0.97Å | 0.95Å | |
| O08 | H4 | sing | 0.97Å | 0.95Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| N23 | H12 | sing | 0.97Å | 1.00Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C01 | C02 | 120.1° | 119.9° |
| O08 | C01 | C06 | 119.6° | 119.9° |
| C01 | O08 | H4 | 109.5° | 114.0° |
| C22 | O21 | C18 | 119.1° | 117.0° |
| O21 | C22 | H9 | 109.5° | 109.4° |
| O21 | C22 | H10 | 109.5° | 109.5° |
| O21 | C22 | H11 | 109.5° | 109.5° |
| C02 | C01 | C06 | 120.2° | 120.3° |
| C01 | C02 | C03 | 119.3° | 120.0° |
| C01 | C02 | H1 | 120.3° | 120.0° |
| C01 | C06 | CL1 | 119.0° | 120.0° |
| C01 | C06 | C05 | 120.7° | 120.1° |
| CL1 | C06 | C05 | 120.1° | 119.9° |
| O21 | C18 | C17 | 121.3° | 119.9° |
| O21 | C18 | C19 | 118.9° | 119.9° |
| C02 | C03 | O07 | 120.3° | 120.0° |
| C02 | C03 | C04 | 120.2° | 119.9° |
| C03 | C02 | H1 | 120.4° | 120.0° |
| C06 | C05 | C04 | 119.1° | 120.0° |
| C06 | C05 | H2 | 120.5° | 120.0° |
| C18 | C17 | C16 | 119.6° | 120.1° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H6 | 120.2° | 120.0° |
| C17 | C16 | C15 | 120.2° | 119.9° |
| C17 | C16 | H5 | 119.9° | 120.1° |
| C16 | C17 | H6 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.1° |
| C18 | C19 | H7 | 119.7° | 119.9° |
| C16 | C15 | C20 | 119.8° | 119.9° |
| C16 | C15 | C14 | 121.5° | 120.1° |
| C15 | C16 | H5 | 119.9° | 120.0° |
| O07 | C03 | C04 | 119.3° | 120.1° |
| C03 | O07 | H3 | 109.5° | 114.0° |
| C03 | C04 | C05 | 120.5° | 119.8° |
| C03 | C04 | C10 | 120.9° | 120.1° |
| C05 | C04 | C10 | 118.6° | 120.1° |
| C04 | C05 | H2 | 120.5° | 120.0° |
| C19 | C20 | C15 | 119.8° | 120.0° |
| C20 | C19 | H7 | 119.7° | 120.0° |
| C19 | C20 | H8 | 120.1° | 120.0° |
| C04 | C10 | C14 | 124.0° | 127.3° |
| C04 | C10 | N11 | 129.8° | 127.4° |
| C20 | C15 | C14 | 118.5° | 120.1° |
| C15 | C20 | H8 | 120.1° | 120.1° |
| C15 | C14 | C10 | 127.5° | 128.6° |
| C15 | C14 | C13 | 128.5° | 128.6° |
| C26 | C27 | C25 | 60.0° | 60.0° |
| C27 | C26 | C25 | 60.0° | 60.0° |
| C27 | C26 | H14 | 120.0° | 117.5° |
| C27 | C26 | H15 | 120.0° | 117.5° |
| C26 | C27 | H16 | 120.0° | 117.5° |
| C26 | C27 | H17 | 120.0° | 117.5° |
| C27 | C25 | C26 | 60.0° | 60.1° |
| C27 | C25 | C24 | 112.2° | 117.5° |
| C27 | C25 | H13 | 119.5° | 117.5° |
| C25 | C27 | H16 | 120.0° | 117.5° |
| C25 | C27 | H17 | 120.0° | 117.5° |
| C14 | C10 | N11 | 106.1° | 105.3° |
| C10 | C14 | C13 | 104.0° | 102.8° |
| C10 | N11 | O12 | 110.6° | 112.4° |
| C14 | C13 | O12 | 107.5° | 106.3° |
| C14 | C13 | N23 | 126.1° | 126.8° |
| C26 | C25 | C24 | 112.3° | 117.5° |
| C26 | C25 | H13 | 119.5° | 117.5° |
| C25 | C26 | H14 | 120.0° | 117.5° |
| C25 | C26 | H15 | 120.0° | 117.5° |
| C25 | C24 | N23 | 120.2° | 120.0° |
| C25 | C24 | O28 | 120.9° | 120.0° |
| C24 | C25 | H13 | 119.4° | 115.6° |
| N11 | O12 | C13 | 111.8° | 113.3° |
| O12 | C13 | N23 | 126.3° | 126.9° |
| C13 | N23 | C24 | 124.9° | 120.0° |
| C13 | N23 | H12 | 117.6° | 120.1° |
| N23 | C24 | O28 | 117.5° | 120.0° |
| C24 | N23 | H12 | 117.6° | 120.0° |
| H9 | C22 | H10 | 109.5° | 109.4° |
| H9 | C22 | H11 | 109.5° | 109.4° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 115.6° |
| H16 | C27 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C01 | C02 | C06 | 177.2° | 179.7° |
| O08 | C01 | C06 | CL1 | 6.8° | 0.3° |
| O08 | C01 | C02 | C03 | 177.8° | 179.7° |
| O08 | C01 | C06 | C05 | 177.9° | 179.8° |
| O08 | C01 | C02 | H1 | 2.2° | 0.2° |
| C22 | O21 | C18 | C17 | 0.7° | 180.0° |
| C22 | O21 | C18 | C19 | 178.1° | 0.0° |
| O21 | C22 | H9 | H10 | 120.0° | 120.0° |
| O21 | C22 | H9 | H11 | 120.0° | 120.0° |
| O21 | C22 | H10 | H11 | 120.0° | 120.1° |
| C02 | C01 | C06 | CL1 | 176.0° | 180.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.7° | 0.0° |
| C01 | C02 | C03 | O07 | 176.2° | 180.0° |
| C01 | C02 | C03 | C04 | 1.0° | 0.0° |
| C02 | C01 | O08 | H4 | 180.0° | 90.0° |
| C01 | C06 | CL1 | C05 | 175.3° | 180.0° |
| C06 | C01 | C02 | C03 | 0.6° | 0.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C06 | C01 | C02 | H1 | 179.4° | 179.9° |
| C01 | C06 | C05 | H2 | 178.9° | 179.9° |
| C06 | C01 | O08 | H4 | 2.8° | 90.3° |
| CL1 | C06 | C05 | C04 | 176.3° | 180.0° |
| CL1 | C06 | C05 | H2 | 3.6° | 0.0° |
| O21 | C18 | C17 | C19 | 178.8° | 180.0° |
| O21 | C18 | C17 | C16 | 179.9° | 180.0° |
| O21 | C18 | C19 | C20 | 179.3° | 180.0° |
| O21 | C18 | C17 | H6 | 0.1° | 0.0° |
| O21 | C18 | C19 | H7 | 0.7° | 0.0° |
| C18 | O21 | C22 | H9 | 180.0° | 60.0° |
| C18 | O21 | C22 | H10 | 60.0° | 59.9° |
| C18 | O21 | C22 | H11 | 60.0° | 180.0° |
| C02 | C03 | O07 | C04 | 177.3° | 180.0° |
| C02 | C03 | C04 | C05 | 1.4° | 0.0° |
| C02 | C03 | C04 | C10 | 177.1° | 180.0° |
| C02 | C03 | O07 | H3 | 180.0° | 90.0° |
| C06 | C05 | C04 | C03 | 1.5° | 0.0° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | C10 | 177.1° | 180.0° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.5° | 0.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | H5 | 177.5° | 180.0° |
| C17 | C18 | C19 | H7 | 179.5° | 180.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 3.3° | 0.0° |
| C17 | C16 | C15 | C14 | 179.0° | 179.7° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 1.3° | 0.0° |
| C19 | C18 | C17 | H6 | 178.9° | 180.0° |
| C18 | C19 | C20 | H8 | 178.7° | 179.7° |
| C16 | C15 | C20 | C19 | 2.7° | 0.0° |
| C16 | C15 | C20 | C14 | 175.8° | 179.8° |
| C16 | C15 | C14 | C10 | 56.3° | 64.7° |
| C16 | C15 | C14 | C13 | 122.8° | 115.2° |
| C15 | C16 | C17 | H6 | 177.5° | 180.0° |
| C16 | C15 | C20 | H8 | 177.3° | 179.8° |
| O07 | C03 | C04 | C05 | 175.8° | 180.0° |
| O07 | C03 | C04 | C10 | 5.6° | 0.0° |
| O07 | C03 | C02 | H1 | 3.8° | 0.0° |
| C03 | C04 | C05 | C10 | 178.6° | 180.0° |
| C03 | C04 | C10 | C14 | 128.2° | 180.0° |
| C03 | C04 | C10 | N11 | 50.7° | 0.3° |
| C04 | C03 | C02 | H1 | 179.0° | 180.0° |
| C03 | C04 | C05 | H2 | 178.5° | 180.0° |
| C04 | C03 | O07 | H3 | 2.7° | 90.0° |
| C05 | C04 | C10 | C14 | 50.4° | 0.0° |
| C05 | C04 | C10 | N11 | 130.7° | 179.7° |
| C19 | C20 | C15 | H8 | 180.0° | 179.8° |
| C19 | C20 | C15 | C14 | 178.5° | 179.8° |
| C04 | C10 | C14 | C15 | 0.2° | 0.0° |
| C04 | C10 | C14 | N11 | 179.2° | 179.7° |
| C04 | C10 | C14 | C13 | 179.6° | 180.0° |
| C04 | C10 | N11 | O12 | 179.5° | 180.0° |
| C10 | C04 | C05 | H2 | 2.9° | 0.0° |
| C20 | C15 | C14 | C10 | 127.9° | 115.0° |
| C20 | C15 | C14 | C13 | 52.9° | 65.1° |
| C20 | C15 | C16 | H5 | 176.7° | 180.0° |
| C15 | C20 | C19 | H7 | 178.7° | 180.0° |
| C15 | C14 | C10 | C13 | 179.3° | 179.9° |
| C15 | C14 | C10 | N11 | 178.9° | 179.7° |
| C15 | C14 | C13 | O12 | 179.0° | 179.8° |
| C15 | C14 | C13 | N23 | 4.6° | 0.3° |
| C14 | C15 | C16 | H5 | 1.0° | 0.3° |
| C14 | C15 | C20 | H8 | 1.5° | 0.0° |
| C26 | C27 | C25 | H16 | 109.5° | 107.5° |
| C26 | C27 | C25 | H17 | 109.5° | 107.5° |
| C27 | C26 | C25 | H14 | 109.5° | 107.5° |
| C27 | C26 | C25 | H15 | 109.5° | 107.5° |
| C26 | C27 | C25 | C24 | 103.8° | 107.5° |
| C26 | C27 | C25 | H13 | 109.0° | 107.5° |
| C27 | C26 | H14 | H15 | 144.7° | 145.7° |
| C26 | C27 | H16 | H17 | 144.8° | 145.7° |
| C27 | C25 | C24 | H13 | 147.2° | 145.6° |
| C27 | C25 | C24 | N23 | 151.3° | 111.2° |
| C27 | C25 | C24 | O28 | 42.6° | 68.8° |
| C25 | C27 | H16 | H17 | 144.7° | 145.7° |
| C14 | C10 | N11 | O12 | 0.4° | 0.2° |
| C10 | C14 | C13 | O12 | 0.3° | 0.2° |
| C10 | C14 | C13 | N23 | 176.1° | 179.8° |
| N11 | C10 | C14 | C13 | 0.4° | 0.2° |
| C10 | N11 | O12 | C13 | 0.2° | 0.1° |
| C14 | C13 | O12 | N11 | 0.1° | 0.0° |
| C14 | C13 | O12 | N23 | 176.4° | 179.9° |
| C14 | C13 | N23 | C24 | 49.4° | 180.0° |
| C14 | C13 | N23 | H12 | 130.6° | 0.0° |
| C26 | C25 | C24 | H13 | 147.4° | 145.7° |
| C26 | C25 | C24 | N23 | 143.3° | 179.9° |
| C26 | C25 | C24 | O28 | 22.7° | 0.1° |
| C25 | C26 | H14 | H15 | 144.7° | 145.7° |
| C25 | C24 | N23 | C13 | 11.2° | 180.0° |
| C25 | C24 | N23 | O28 | 166.5° | 180.0° |
| C25 | C24 | N23 | H12 | 168.8° | 0.0° |
| C24 | C25 | C26 | H14 | 146.9° | 0.0° |
| C24 | C25 | C26 | H15 | 5.9° | 145.0° |
| C24 | C25 | C27 | H16 | 5.7° | 145.0° |
| C24 | C25 | C27 | H17 | 146.7° | 0.1° |
| N11 | O12 | C13 | N23 | 176.3° | 179.9° |
| O12 | C13 | N23 | C24 | 134.8° | 0.0° |
| O12 | C13 | N23 | H12 | 45.2° | 180.0° |
| C13 | N23 | C24 | H12 | 180.0° | 180.0° |
| C13 | N23 | C24 | O28 | 177.7° | 0.0° |
| N23 | C24 | C25 | H13 | 4.1° | 34.4° |
| O28 | C24 | N23 | H12 | 2.3° | 180.0° |
| O28 | C24 | C25 | H13 | 170.2° | 145.6° |
| H5 | C16 | C17 | H6 | 2.5° | 0.0° |
| H7 | C19 | C20 | H8 | 1.3° | 0.2° |
| H9 | C22 | H10 | H11 | 120.0° | 120.0° |
| H13 | C25 | C26 | H14 | 0.5° | 145.0° |
| H13 | C25 | C26 | H15 | 141.5° | 0.0° |
| H13 | C25 | C27 | H16 | 141.5° | 0.1° |
| H13 | C25 | C27 | H17 | 0.4° | 145.0° |
| H14 | C26 | C27 | H16 | 141.1° | 145.0° |
| H14 | C26 | C27 | H17 | 0.0° | 0.0° |
| H15 | C26 | C27 | H16 | 0.1° | 0.0° |
| H15 | C26 | C27 | H17 | 141.0° | 145.0° |
