8DE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C31 | doub | 1.33Å | 1.44Å | Aromatic |
| C01 | S02 | sing | 1.76Å | 1.51Å | Aromatic |
| C03 | N04 | sing | 1.39Å | 1.45Å | |
| C03 | N30 | doub | 1.30Å | 1.42Å | Aromatic |
| C03 | S02 | sing | 1.71Å | 1.54Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.52Å | Aromatic |
| C08 | C29 | sing | 1.38Å | 1.53Å | Aromatic |
| C08 | S05 | sing | 1.76Å | 1.81Å | |
| C09 | C10 | sing | 1.38Å | 1.52Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.53Å | Aromatic |
| C11 | C28 | sing | 1.39Å | 1.53Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.46Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | N12 | sing | 1.35Å | 1.46Å | |
| C13 | O14 | doub | 1.21Å | 1.18Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C22 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.53Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.53Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.52Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.53Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.53Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.52Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.52Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.53Å | Aromatic |
| C31 | N30 | sing | 1.32Å | 1.57Å | Aromatic |
| N04 | S05 | sing | 1.66Å | 1.71Å | |
| O06 | S05 | doub | 1.42Å | 1.46Å | |
| O07 | S05 | doub | 1.42Å | 1.46Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C09 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C28 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C31 | H18 | sing | 1.08Å | 1.08Å | |
| N12 | H19 | sing | 0.97Å | 1.00Å | |
| N04 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C01 | S02 | 107.9° | 108.1° |
| C01 | C31 | N30 | 108.2° | 114.5° |
| C31 | C01 | H1 | 126.1° | 125.9° |
| C01 | C31 | H18 | 125.9° | 122.7° |
| C01 | S02 | C03 | 107.8° | 90.4° |
| S02 | C01 | H1 | 126.0° | 125.9° |
| N04 | C03 | N30 | 125.6° | 124.9° |
| N04 | C03 | S02 | 126.6° | 125.0° |
| C03 | N04 | S05 | 121.8° | 120.0° |
| C03 | N04 | H2 | 106.3° | 120.0° |
| N30 | C03 | S02 | 107.9° | 110.1° |
| C03 | N30 | C31 | 108.3° | 116.9° |
| C09 | C08 | C29 | 120.1° | 120.1° |
| C09 | C08 | S05 | 119.3° | 120.0° |
| C08 | C09 | C10 | 119.8° | 120.1° |
| C08 | C09 | H3 | 120.1° | 119.9° |
| C29 | C08 | S05 | 120.5° | 119.9° |
| C08 | C29 | C28 | 120.0° | 120.1° |
| C08 | C29 | H17 | 120.0° | 120.0° |
| C08 | S05 | N04 | 110.0° | 107.2° |
| C08 | S05 | O06 | 111.3° | 106.4° |
| C08 | S05 | O07 | 111.8° | 106.4° |
| C09 | C10 | C11 | 120.5° | 119.9° |
| C10 | C09 | H3 | 120.1° | 120.0° |
| C09 | C10 | H4 | 119.8° | 120.0° |
| C10 | C11 | C28 | 119.5° | 119.9° |
| C10 | C11 | N12 | 120.9° | 120.1° |
| C11 | C10 | H4 | 119.8° | 120.0° |
| C28 | C11 | N12 | 119.6° | 120.1° |
| C11 | C28 | C29 | 120.1° | 119.9° |
| C11 | C28 | H16 | 119.9° | 120.0° |
| C11 | N12 | C13 | 124.9° | 120.0° |
| C11 | N12 | H19 | 117.5° | 120.0° |
| C15 | C13 | N12 | 118.6° | 120.0° |
| C15 | C13 | O14 | 118.9° | 120.0° |
| C13 | C15 | C16 | 108.2° | 109.5° |
| C13 | C15 | C22 | 107.0° | 109.5° |
| C13 | C15 | H5 | 110.1° | 109.5° |
| N12 | C13 | O14 | 122.4° | 120.0° |
| C13 | N12 | H19 | 117.6° | 120.0° |
| C16 | C15 | C22 | 111.3° | 109.5° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C15 | C16 | C21 | 120.6° | 120.0° |
| C16 | C15 | H5 | 110.1° | 109.4° |
| C15 | C22 | C23 | 120.4° | 120.0° |
| C15 | C22 | C27 | 120.1° | 120.0° |
| C22 | C15 | H5 | 110.1° | 109.5° |
| C17 | C16 | C21 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H6 | 119.9° | 120.0° |
| C16 | C21 | C20 | 120.2° | 120.0° |
| C16 | C21 | H10 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H6 | 119.9° | 120.0° |
| C17 | C18 | H7 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C19 | C18 | H7 | 120.0° | 120.0° |
| C18 | C19 | H8 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | H8 | 120.0° | 120.0° |
| C19 | C20 | H9 | 120.0° | 120.0° |
| C21 | C20 | H9 | 120.0° | 120.0° |
| C20 | C21 | H10 | 119.9° | 120.0° |
| C23 | C22 | C27 | 119.5° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C22 | C23 | H11 | 120.0° | 120.0° |
| C22 | C27 | C26 | 120.5° | 120.0° |
| C22 | C27 | H15 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C24 | C23 | H11 | 120.0° | 120.0° |
| C23 | C24 | H12 | 119.8° | 120.0° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C25 | C24 | H12 | 119.8° | 120.0° |
| C24 | C25 | H13 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C26 | C25 | H13 | 120.1° | 119.9° |
| C25 | C26 | H14 | 120.1° | 120.1° |
| C27 | C26 | H14 | 120.1° | 119.9° |
| C26 | C27 | H15 | 119.8° | 120.0° |
| C29 | C28 | H16 | 119.9° | 120.0° |
| C28 | C29 | H17 | 120.0° | 119.9° |
| N30 | C31 | H18 | 125.9° | 122.7° |
| N04 | S05 | O06 | 111.2° | 106.4° |
| N04 | S05 | O07 | 112.2° | 106.4° |
| S05 | N04 | H2 | 106.3° | 120.0° |
| O06 | S05 | O07 | 100.1° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C01 | S02 | H1 | 180.0° | 179.7° |
| C01 | C31 | N30 | C03 | 0.0° | 0.0° |
| C31 | C01 | S02 | C03 | 0.1° | 0.0° |
| C01 | C31 | N30 | H18 | 180.0° | 180.0° |
| C01 | S02 | C03 | N04 | 179.9° | 180.0° |
| C01 | S02 | C03 | N30 | 0.0° | 0.0° |
| S02 | C01 | C31 | N30 | 0.0° | 0.0° |
| S02 | C01 | C31 | H18 | 179.9° | 180.0° |
| N04 | C03 | N30 | S02 | 179.8° | 180.0° |
| C03 | N04 | S05 | C08 | 67.6° | 65.1° |
| N04 | C03 | N30 | C31 | 179.8° | 180.0° |
| C03 | N04 | S05 | H2 | 121.7° | 179.9° |
| C03 | N04 | S05 | O06 | 56.1° | 48.5° |
| C03 | N04 | S05 | O07 | 167.2° | 178.5° |
| N30 | C03 | N04 | S05 | 179.7° | 180.0° |
| C03 | N30 | C31 | H18 | 180.0° | 180.0° |
| N30 | C03 | N04 | H2 | 58.5° | 0.1° |
| S02 | C03 | N30 | C31 | 0.0° | 0.0° |
| S02 | C03 | N04 | S05 | 0.5° | 0.1° |
| C03 | S02 | C01 | H1 | 179.9° | 179.7° |
| S02 | C03 | N04 | H2 | 121.3° | 180.0° |
| C09 | C08 | C29 | S05 | 179.9° | 179.7° |
| C08 | C09 | C10 | H3 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 1.2° | 0.0° |
| C09 | C08 | C29 | C28 | 0.2° | 0.0° |
| C09 | C08 | S05 | N04 | 79.1° | 90.0° |
| C09 | C08 | S05 | O06 | 157.2° | 156.4° |
| C09 | C08 | S05 | O07 | 46.2° | 23.5° |
| C08 | C09 | C10 | H4 | 178.8° | 179.9° |
| C09 | C08 | C29 | H17 | 179.8° | 179.9° |
| C29 | C08 | C09 | C10 | 0.6° | 0.0° |
| C08 | C29 | C28 | C11 | 0.4° | 0.1° |
| C08 | C29 | C28 | H17 | 180.0° | 179.9° |
| C29 | C08 | S05 | N04 | 101.0° | 90.3° |
| C29 | C08 | S05 | O06 | 22.7° | 23.3° |
| C29 | C08 | S05 | O07 | 133.7° | 156.2° |
| C29 | C08 | C09 | H3 | 179.4° | 180.0° |
| C08 | C29 | C28 | H16 | 179.6° | 180.0° |
| S05 | C08 | C09 | C10 | 179.5° | 179.7° |
| S05 | C08 | C29 | C28 | 179.9° | 179.7° |
| C08 | S05 | N04 | O06 | 123.8° | 113.5° |
| C08 | S05 | N04 | O07 | 125.1° | 113.5° |
| C08 | S05 | O06 | O07 | 118.3° | 122.9° |
| S05 | C08 | C09 | H3 | 0.5° | 0.3° |
| S05 | C08 | C29 | H17 | 0.1° | 0.2° |
| C08 | S05 | N04 | H2 | 170.6° | 115.0° |
| C09 | C10 | C11 | H4 | 180.0° | 179.9° |
| C09 | C10 | C11 | C28 | 1.4° | 0.1° |
| C09 | C10 | C11 | N12 | 179.3° | 180.0° |
| C10 | C11 | C28 | N12 | 178.0° | 180.0° |
| C10 | C11 | N12 | C13 | 25.2° | 26.9° |
| C10 | C11 | C28 | C29 | 1.0° | 0.1° |
| C11 | C10 | C09 | H3 | 178.8° | 179.9° |
| C10 | C11 | C28 | H16 | 179.1° | 180.0° |
| C10 | C11 | N12 | H19 | 154.8° | 153.1° |
| C28 | C11 | N12 | C13 | 156.9° | 153.1° |
| C11 | C28 | C29 | H16 | 180.0° | 179.9° |
| C28 | C11 | C10 | H4 | 178.6° | 180.0° |
| C11 | C28 | C29 | H17 | 179.6° | 180.0° |
| C28 | C11 | N12 | H19 | 23.1° | 26.9° |
| C11 | N12 | C13 | C15 | 178.6° | 175.2° |
| C11 | N12 | C13 | H19 | 180.0° | 180.0° |
| C11 | N12 | C13 | O14 | 1.3° | 4.8° |
| N12 | C11 | C28 | C29 | 178.9° | 180.0° |
| N12 | C11 | C10 | H4 | 0.7° | 0.1° |
| N12 | C11 | C28 | H16 | 1.1° | 0.0° |
| C15 | C13 | N12 | O14 | 179.9° | 180.0° |
| C13 | C15 | C16 | C22 | 117.3° | 120.0° |
| C13 | C15 | C16 | H5 | 120.4° | 120.0° |
| C13 | C15 | C22 | H5 | 119.7° | 120.1° |
| C13 | C15 | C16 | C17 | 99.5° | 127.3° |
| C13 | C15 | C16 | C21 | 80.2° | 52.4° |
| C13 | C15 | C22 | C23 | 147.8° | 127.3° |
| C13 | C15 | C22 | C27 | 31.1° | 52.9° |
| C15 | C13 | N12 | H19 | 1.4° | 4.8° |
| N12 | C13 | C15 | C16 | 176.4° | 180.0° |
| N12 | C13 | C15 | C22 | 56.4° | 60.0° |
| N12 | C13 | C15 | H5 | 63.3° | 60.0° |
| O14 | C13 | C15 | C16 | 3.5° | 0.0° |
| O14 | C13 | C15 | C22 | 123.5° | 120.0° |
| O14 | C13 | C15 | H5 | 116.8° | 120.0° |
| O14 | C13 | N12 | H19 | 178.7° | 175.2° |
| C16 | C15 | C22 | H5 | 122.3° | 119.9° |
| C15 | C16 | C17 | C21 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C21 | C20 | 179.8° | 179.8° |
| C16 | C15 | C22 | C23 | 94.2° | 112.7° |
| C16 | C15 | C22 | C27 | 86.9° | 67.1° |
| C15 | C16 | C17 | H6 | 0.1° | 0.0° |
| C15 | C16 | C21 | H10 | 0.2° | 0.0° |
| C22 | C15 | C16 | C17 | 143.2° | 112.7° |
| C22 | C15 | C16 | C21 | 37.0° | 67.6° |
| C15 | C22 | C23 | C27 | 179.0° | 179.8° |
| C15 | C22 | C23 | C24 | 179.5° | 180.0° |
| C15 | C22 | C27 | C26 | 179.5° | 179.8° |
| C15 | C22 | C23 | H11 | 0.5° | 0.1° |
| C15 | C22 | C27 | H15 | 0.5° | 0.1° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | C15 | H5 | 20.9° | 7.3° |
| C16 | C17 | C18 | H7 | 179.9° | 179.9° |
| C17 | C16 | C21 | H10 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C16 | C21 | C20 | H10 | 180.0° | 179.8° |
| C21 | C16 | C15 | H5 | 159.4° | 172.4° |
| C21 | C16 | C17 | H6 | 179.9° | 179.7° |
| C16 | C21 | C20 | H9 | 179.9° | 179.7° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| C19 | C20 | C21 | H9 | 180.0° | 179.8° |
| C20 | C19 | C18 | H7 | 180.0° | 180.0° |
| C19 | C20 | C21 | H10 | 179.9° | 179.7° |
| C21 | C20 | C19 | H8 | 179.9° | 179.8° |
| C22 | C23 | C24 | H11 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C27 | C26 | 0.6° | 0.4° |
| C23 | C22 | C15 | H5 | 28.1° | 7.2° |
| C22 | C23 | C24 | H12 | 179.7° | 180.0° |
| C23 | C22 | C27 | H15 | 179.4° | 179.7° |
| C27 | C22 | C23 | C24 | 0.6° | 0.2° |
| C22 | C27 | C26 | C25 | 0.3° | 0.4° |
| C22 | C27 | C26 | H15 | 180.0° | 179.8° |
| C27 | C22 | C15 | H5 | 150.8° | 173.0° |
| C27 | C22 | C23 | H11 | 179.4° | 179.7° |
| C22 | C27 | C26 | H14 | 179.7° | 179.8° |
| C23 | C24 | C25 | H12 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C23 | C24 | C25 | H13 | 179.9° | 179.9° |
| C24 | C25 | C26 | H13 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.1° | 0.2° |
| C25 | C24 | C23 | H11 | 179.7° | 179.9° |
| C24 | C25 | C26 | H14 | 179.9° | 180.0° |
| C25 | C26 | C27 | H14 | 180.0° | 179.8° |
| C26 | C25 | C24 | H12 | 179.9° | 180.0° |
| C25 | C26 | C27 | H15 | 179.7° | 179.7° |
| C27 | C26 | C25 | H13 | 179.9° | 179.9° |
| N30 | C31 | C01 | H1 | 179.9° | 179.7° |
| N04 | S05 | O06 | O07 | 118.7° | 123.0° |
| O06 | S05 | N04 | H2 | 65.6° | 131.4° |
| O07 | S05 | N04 | H2 | 45.5° | 1.6° |
| H1 | C01 | C31 | H18 | 0.1° | 0.3° |
| H3 | C09 | C10 | H4 | 1.2° | 0.0° |
| H6 | C17 | C18 | H7 | 0.1° | 0.0° |
| H7 | C18 | C19 | H8 | 0.0° | 0.1° |
| H8 | C19 | C20 | H9 | 0.1° | 0.1° |
| H9 | C20 | C21 | H10 | 0.1° | 0.0° |
| H11 | C23 | C24 | H12 | 0.3° | 0.1° |
| H12 | C24 | C25 | H13 | 0.1° | 0.1° |
| H13 | C25 | C26 | H14 | 0.1° | 0.1° |
| H14 | C26 | C27 | H15 | 0.3° | 0.1° |
| H16 | C28 | C29 | H17 | 0.4° | 0.1° |
