YP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.39Å | 1.38Å | |
| C4 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | N13 | sing | 1.34Å | 1.37Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.34Å | 1.40Å | |
| N6 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.24Å | |
| C7 | C9 | sing | 1.41Å | 1.43Å | |
| C9 | C10 | doub | 1.35Å | 1.36Å | |
| C10 | N11 | sing | 1.36Å | 1.38Å | |
| C10 | C14 | sing | 1.51Å | 1.51Å | |
| N11 | C12 | sing | 1.38Å | 1.36Å | |
| C12 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C27 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.48Å | 1.47Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.74Å | |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.36Å | Aromatic |
| C23 | N24 | sing | 1.35Å | 1.35Å | Aromatic |
| N24 | N25 | sing | 1.40Å | 1.36Å | Aromatic |
| N24 | C26 | sing | 1.47Å | 1.46Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H40 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.08Å | 1.08Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C26 | H46 | sing | 1.09Å | 1.10Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C2 | H33 | sing | 1.09Å | 1.10Å | |
| C2 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.08Å | 1.08Å | |
| C30 | H50 | sing | 1.08Å | 1.08Å | |
| C31 | H51 | sing | 1.08Å | 1.08Å | |
| C32 | H52 | sing | 1.08Å | 1.08Å | |
| C9 | H36 | sing | 1.08Å | 1.08Å | |
| N11 | H37 | sing | 0.97Å | 1.00Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C15 | 121.7° | 120.0° |
| C2 | C1 | C19 | 121.2° | 119.9° |
| C1 | C2 | N3 | 114.8° | 109.4° |
| C1 | C2 | H33 | 108.1° | 109.5° |
| C1 | C2 | H34 | 108.1° | 109.5° |
| C15 | C1 | C19 | 117.0° | 120.1° |
| C1 | C15 | C16 | 121.6° | 119.9° |
| C1 | C15 | H40 | 119.2° | 120.1° |
| C1 | C19 | C18 | 122.2° | 120.2° |
| C1 | C19 | CL20 | 119.8° | 119.9° |
| C2 | N3 | C4 | 121.5° | 120.0° |
| N3 | C2 | H33 | 108.1° | 109.5° |
| N3 | C2 | H34 | 108.1° | 109.4° |
| C2 | N3 | H35 | 106.4° | 120.1° |
| N3 | C4 | N5 | 122.3° | 125.4° |
| N3 | C4 | N13 | 120.2° | 125.4° |
| C4 | N3 | H35 | 106.4° | 120.0° |
| N5 | C4 | N13 | 117.4° | 109.2° |
| C4 | N5 | N6 | 100.3° | 106.8° |
| C4 | N13 | C12 | 100.9° | 109.8° |
| N5 | N6 | C7 | 125.1° | 133.0° |
| N5 | N6 | C12 | 109.5° | 106.6° |
| C7 | N6 | C12 | 125.4° | 120.4° |
| N6 | C7 | O8 | 120.5° | 120.2° |
| N6 | C7 | C9 | 112.8° | 119.6° |
| N6 | C12 | N11 | 118.8° | 120.0° |
| N6 | C12 | N13 | 111.8° | 107.6° |
| O8 | C7 | C9 | 126.7° | 120.2° |
| C7 | C9 | C10 | 122.6° | 119.6° |
| C7 | C9 | H36 | 118.7° | 120.2° |
| C9 | C10 | N11 | 119.9° | 120.0° |
| C9 | C10 | C14 | 121.9° | 120.0° |
| C10 | C9 | H36 | 118.7° | 120.2° |
| N11 | C10 | C14 | 118.2° | 120.0° |
| C10 | N11 | C12 | 120.6° | 120.3° |
| C10 | N11 | H37 | 119.7° | 119.9° |
| C10 | C14 | C27 | 106.5° | 109.5° |
| C10 | C14 | H38 | 110.2° | 109.5° |
| C10 | C14 | H39 | 110.2° | 109.4° |
| N11 | C12 | N13 | 129.3° | 132.4° |
| C12 | N11 | H37 | 119.7° | 119.8° |
| C14 | C27 | C28 | 120.9° | 120.0° |
| C14 | C27 | C32 | 120.7° | 120.0° |
| C27 | C14 | H38 | 110.2° | 109.5° |
| C27 | C14 | H39 | 110.2° | 109.5° |
| C15 | C16 | C17 | 119.1° | 119.8° |
| C15 | C16 | C21 | 120.7° | 120.1° |
| C16 | C15 | H40 | 119.2° | 120.0° |
| C17 | C16 | C21 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | H41 | 119.9° | 120.1° |
| C16 | C21 | C22 | 128.7° | 126.0° |
| C16 | C21 | N25 | 120.2° | 126.0° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H41 | 119.8° | 120.0° |
| C17 | C18 | H42 | 120.1° | 120.0° |
| C18 | C19 | CL20 | 118.0° | 119.9° |
| C19 | C18 | H42 | 120.1° | 120.0° |
| C22 | C21 | N25 | 111.0° | 107.9° |
| C21 | C22 | C23 | 105.4° | 107.9° |
| C21 | C22 | H43 | 127.3° | 126.1° |
| C21 | N25 | N24 | 104.2° | 108.1° |
| C22 | C23 | N24 | 106.9° | 107.9° |
| C23 | C22 | H43 | 127.3° | 126.0° |
| C22 | C23 | H44 | 126.5° | 126.1° |
| C23 | N24 | N25 | 112.5° | 108.2° |
| C23 | N24 | C26 | 128.0° | 125.9° |
| N24 | C23 | H44 | 126.5° | 126.0° |
| N25 | N24 | C26 | 119.5° | 125.9° |
| N24 | C26 | H45 | 109.5° | 109.4° |
| N24 | C26 | H46 | 109.5° | 109.5° |
| N24 | C26 | H47 | 109.5° | 109.5° |
| C28 | C27 | C32 | 118.4° | 120.0° |
| C27 | C28 | C29 | 120.7° | 120.0° |
| C27 | C28 | H48 | 119.7° | 120.0° |
| C27 | C32 | C31 | 120.7° | 120.0° |
| C27 | C32 | H52 | 119.6° | 120.0° |
| C28 | C29 | C30 | 120.2° | 120.0° |
| C29 | C28 | H48 | 119.6° | 120.0° |
| C28 | C29 | H49 | 119.9° | 119.9° |
| C29 | C30 | C31 | 119.7° | 120.1° |
| C30 | C29 | H49 | 119.9° | 120.1° |
| C29 | C30 | H50 | 120.1° | 120.0° |
| C30 | C31 | C32 | 120.2° | 120.0° |
| C31 | C30 | H50 | 120.2° | 119.9° |
| C30 | C31 | H51 | 119.9° | 120.1° |
| C32 | C31 | H51 | 119.9° | 119.9° |
| C31 | C32 | H52 | 119.6° | 120.0° |
| H45 | C26 | H46 | 109.4° | 109.5° |
| H45 | C26 | H47 | 109.5° | 109.4° |
| H46 | C26 | H47 | 109.5° | 109.5° |
| H38 | C14 | H39 | 109.5° | 109.5° |
| H33 | C2 | H34 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C15 | C19 | 179.6° | 179.5° |
| C1 | C2 | N3 | H33 | 120.8° | 120.0° |
| C1 | C2 | N3 | H34 | 120.8° | 119.9° |
| C1 | C2 | N3 | C4 | 72.4° | 180.0° |
| C2 | C1 | C15 | C16 | 179.8° | 180.0° |
| C2 | C1 | C19 | C18 | 179.9° | 180.0° |
| C2 | C1 | C19 | CL20 | 0.2° | 0.2° |
| C2 | C1 | C15 | H40 | 0.2° | 0.2° |
| C1 | C2 | H33 | H34 | 117.6° | 120.0° |
| C1 | C2 | N3 | H35 | 49.2° | 0.1° |
| C15 | C1 | C2 | N3 | 1.3° | 105.0° |
| C1 | C15 | C16 | H40 | 180.0° | 179.7° |
| C1 | C15 | C16 | C17 | 0.5° | 0.3° |
| C1 | C15 | C16 | C21 | 178.2° | 179.8° |
| C15 | C1 | C19 | C18 | 0.3° | 0.6° |
| C15 | C1 | C19 | CL20 | 179.4° | 179.7° |
| C15 | C1 | C2 | H33 | 122.0° | 135.0° |
| C15 | C1 | C2 | H34 | 119.5° | 15.0° |
| C19 | C1 | C2 | N3 | 178.3° | 74.5° |
| C19 | C1 | C15 | C16 | 0.2° | 0.5° |
| C1 | C19 | C18 | C17 | 0.3° | 0.3° |
| C1 | C19 | C18 | CL20 | 179.7° | 179.7° |
| C19 | C1 | C15 | H40 | 179.8° | 179.7° |
| C1 | C19 | C18 | H42 | 179.6° | 179.8° |
| C19 | C1 | C2 | H33 | 57.5° | 45.6° |
| C19 | C1 | C2 | H34 | 61.0° | 165.6° |
| C2 | N3 | C4 | H35 | 121.7° | 180.0° |
| C2 | N3 | C4 | N5 | 169.3° | 0.0° |
| C2 | N3 | C4 | N13 | 10.6° | 179.4° |
| N3 | C2 | H33 | H34 | 117.6° | 120.0° |
| N3 | C4 | N5 | N13 | 179.9° | 179.5° |
| N3 | C4 | N5 | N6 | 179.7° | 180.0° |
| N3 | C4 | N13 | C12 | 179.6° | 179.8° |
| C4 | N3 | C2 | H33 | 166.8° | 60.0° |
| C4 | N3 | C2 | H34 | 48.3° | 60.0° |
| C4 | N5 | N6 | C7 | 178.6° | 179.2° |
| C4 | N5 | N6 | C12 | 0.1° | 0.5° |
| N5 | C4 | N13 | C12 | 0.5° | 0.4° |
| N5 | C4 | N3 | H35 | 47.6° | 180.0° |
| N13 | C4 | N5 | N6 | 0.4° | 0.5° |
| C4 | N13 | C12 | N6 | 0.4° | 0.0° |
| C4 | N13 | C12 | N11 | 179.7° | 180.0° |
| N13 | C4 | N3 | H35 | 132.3° | 0.6° |
| N5 | N6 | C7 | C12 | 178.2° | 179.7° |
| N5 | N6 | C7 | O8 | 1.7° | 0.1° |
| N5 | N6 | C7 | C9 | 179.1° | 179.5° |
| N5 | N6 | C12 | N11 | 179.6° | 179.7° |
| N5 | N6 | C12 | N13 | 0.2° | 0.3° |
| N6 | C7 | O8 | C9 | 179.1° | 179.4° |
| N6 | C7 | C9 | C10 | 0.0° | 0.5° |
| C7 | N6 | C12 | N11 | 1.1° | 0.5° |
| C7 | N6 | C12 | N13 | 178.3° | 179.5° |
| N6 | C7 | C9 | H36 | 180.0° | 179.4° |
| C12 | N6 | C7 | O8 | 179.9° | 179.8° |
| C12 | N6 | C7 | C9 | 0.9° | 0.8° |
| N6 | C12 | N11 | C10 | 0.3° | 0.0° |
| N6 | C12 | N11 | N13 | 179.3° | 180.0° |
| N6 | C12 | N11 | H37 | 179.7° | 180.0° |
| O8 | C7 | C9 | C10 | 179.1° | 180.0° |
| O8 | C7 | C9 | H36 | 0.9° | 0.0° |
| C7 | C9 | C10 | H36 | 180.0° | 180.0° |
| C7 | C9 | C10 | N11 | 0.7° | 0.0° |
| C7 | C9 | C10 | C14 | 179.4° | 179.7° |
| C9 | C10 | N11 | C14 | 179.9° | 179.7° |
| C9 | C10 | N11 | C12 | 0.6° | 0.3° |
| C9 | C10 | C14 | C27 | 89.5° | 95.3° |
| C9 | C10 | C14 | H38 | 151.0° | 144.7° |
| C9 | C10 | C14 | H39 | 30.1° | 24.7° |
| C9 | C10 | N11 | H37 | 179.4° | 179.7° |
| C10 | N11 | C12 | H37 | 180.0° | 180.0° |
| C10 | N11 | C12 | N13 | 179.0° | 180.0° |
| N11 | C10 | C14 | C27 | 90.7° | 85.0° |
| N11 | C10 | C14 | H38 | 28.8° | 35.0° |
| N11 | C10 | C14 | H39 | 149.8° | 155.0° |
| N11 | C10 | C9 | H36 | 179.3° | 180.0° |
| C14 | C10 | N11 | C12 | 179.6° | 180.0° |
| C10 | C14 | C27 | H38 | 119.5° | 120.0° |
| C10 | C14 | C27 | H39 | 119.5° | 120.0° |
| C10 | C14 | C27 | C28 | 108.1° | 90.0° |
| C10 | C14 | C27 | C32 | 71.3° | 89.7° |
| C10 | C14 | H38 | H39 | 121.4° | 120.0° |
| C14 | C10 | C9 | H36 | 0.6° | 0.3° |
| C14 | C10 | N11 | H37 | 0.4° | 0.0° |
| N13 | C12 | N11 | H37 | 1.0° | 0.0° |
| C14 | C27 | C28 | C32 | 179.4° | 179.7° |
| C14 | C27 | C28 | C29 | 179.2° | 179.7° |
| C14 | C27 | C32 | C31 | 179.6° | 179.8° |
| C14 | C27 | C28 | H48 | 0.8° | 0.2° |
| C27 | C14 | H38 | H39 | 121.4° | 120.0° |
| C14 | C27 | C32 | H52 | 0.5° | 0.3° |
| C15 | C16 | C17 | C21 | 177.7° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C15 | C16 | C21 | C22 | 159.7° | 180.0° |
| C15 | C16 | C21 | N25 | 24.6° | 0.3° |
| C15 | C16 | C17 | H41 | 178.9° | 180.0° |
| C16 | C17 | C18 | H41 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C17 | C16 | C21 | C22 | 22.6° | 0.1° |
| C17 | C16 | C21 | N25 | 153.1° | 179.7° |
| C17 | C16 | C15 | H40 | 179.5° | 180.0° |
| C16 | C17 | C18 | H42 | 178.9° | 179.9° |
| C21 | C16 | C17 | C18 | 178.8° | 180.0° |
| C16 | C21 | C22 | N25 | 176.0° | 179.8° |
| C16 | C21 | C22 | C23 | 177.6° | 180.0° |
| C16 | C21 | N25 | N24 | 177.5° | 179.9° |
| C21 | C16 | C15 | H40 | 1.8° | 0.0° |
| C21 | C16 | C17 | H41 | 1.2° | 0.0° |
| C16 | C21 | C22 | H43 | 2.4° | 0.1° |
| C17 | C18 | C19 | H42 | 180.0° | 179.9° |
| C17 | C18 | C19 | CL20 | 180.0° | 180.0° |
| C19 | C18 | C17 | H41 | 178.9° | 179.9° |
| CL20 | C19 | C18 | H42 | 0.0° | 0.0° |
| C21 | C22 | C23 | H43 | 180.0° | 179.9° |
| C21 | C22 | C23 | N24 | 1.4° | 0.1° |
| C22 | C21 | N25 | N24 | 1.1° | 0.3° |
| C21 | C22 | C23 | H44 | 178.6° | 180.0° |
| N25 | C21 | C22 | C23 | 1.6° | 0.2° |
| C21 | N25 | N24 | C23 | 0.2° | 0.4° |
| C21 | N25 | N24 | C26 | 179.1° | 179.8° |
| N25 | C21 | C22 | H43 | 178.4° | 179.7° |
| C22 | C23 | N24 | H44 | 180.0° | 179.9° |
| C22 | C23 | N24 | N25 | 0.8° | 0.3° |
| C22 | C23 | N24 | C26 | 180.0° | 180.0° |
| C23 | N24 | N25 | C26 | 179.3° | 179.8° |
| N24 | C23 | C22 | H43 | 178.6° | 180.0° |
| C23 | N24 | C26 | H45 | 179.2° | 89.9° |
| C23 | N24 | C26 | H46 | 60.8° | 150.0° |
| C23 | N24 | C26 | H47 | 59.2° | 29.9° |
| N25 | N24 | C23 | H44 | 179.2° | 179.8° |
| N25 | N24 | C26 | H45 | 0.0° | 89.8° |
| N25 | N24 | C26 | H46 | 120.0° | 30.3° |
| N25 | N24 | C26 | H47 | 120.0° | 150.3° |
| C26 | N24 | C23 | H44 | 0.1° | 0.1° |
| N24 | C26 | H45 | H46 | 120.0° | 120.0° |
| N24 | C26 | H45 | H47 | 120.0° | 119.9° |
| N24 | C26 | H46 | H47 | 120.0° | 120.0° |
| C27 | C28 | C29 | H48 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.0° |
| C28 | C27 | C32 | C31 | 0.2° | 0.1° |
| C28 | C27 | C14 | H38 | 11.5° | 30.0° |
| C28 | C27 | C14 | H39 | 132.4° | 150.0° |
| C27 | C28 | C29 | H49 | 180.0° | 180.0° |
| C28 | C27 | C32 | H52 | 179.8° | 180.0° |
| C32 | C27 | C28 | C29 | 0.2° | 0.0° |
| C27 | C32 | C31 | C30 | 0.8° | 0.1° |
| C27 | C32 | C31 | H52 | 180.0° | 179.9° |
| C32 | C27 | C28 | H48 | 179.8° | 179.9° |
| C32 | C27 | C14 | H38 | 169.2° | 150.3° |
| C32 | C27 | C14 | H39 | 48.2° | 30.3° |
| C27 | C32 | C31 | H51 | 179.2° | 180.0° |
| C28 | C29 | C30 | H49 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.6° | 0.0° |
| C28 | C29 | C30 | H50 | 179.4° | 179.9° |
| C29 | C30 | C31 | H50 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 1.0° | 0.1° |
| C30 | C29 | C28 | H48 | 180.0° | 180.0° |
| C29 | C30 | C31 | H51 | 179.0° | 180.0° |
| C30 | C31 | C32 | H51 | 180.0° | 179.9° |
| C31 | C30 | C29 | H49 | 179.4° | 180.0° |
| C30 | C31 | C32 | H52 | 179.3° | 180.0° |
| C32 | C31 | C30 | H50 | 179.0° | 179.9° |
| H41 | C17 | C18 | H42 | 1.1° | 0.0° |
| H43 | C22 | C23 | H44 | 1.4° | 0.1° |
| H45 | C26 | H46 | H47 | 120.0° | 120.0° |
| H48 | C28 | C29 | H49 | 0.1° | 0.0° |
| H33 | C2 | N3 | H35 | 71.5° | 120.0° |
| H34 | C2 | N3 | H35 | 170.0° | 120.0° |
| H49 | C29 | C30 | H50 | 0.6° | 0.0° |
| H50 | C30 | C31 | H51 | 1.0° | 0.0° |
| H51 | C31 | C32 | H52 | 0.7° | 0.1° |
