YA0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C8 | doub | 1.36Å | 1.34Å | |
| C1 | S5 | sing | 1.78Å | 1.73Å | |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | O7 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.31Å | 1.37Å | |
| N3 | C4 | doub | 1.31Å | 1.32Å | |
| C4 | S5 | sing | 1.77Å | 1.75Å | |
| C4 | N6 | sing | 1.37Å | 1.35Å | |
| N6 | C9 | sing | 1.47Å | 1.47Å | |
| N6 | C12 | sing | 1.47Å | 1.47Å | |
| C8 | C22 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.55Å | 1.51Å | |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C13 | O14 | sing | 1.36Å | 1.40Å | |
| C13 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | C17 | sing | 1.36Å | 1.40Å | |
| C15 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C1 | S5 | 128.8° | 128.2° |
| C8 | C1 | C2 | 122.6° | 128.2° |
| C1 | C8 | C22 | 130.9° | 120.0° |
| C1 | C8 | H26 | 114.5° | 120.0° |
| S5 | C1 | C2 | 108.6° | 103.6° |
| C1 | S5 | C4 | 89.9° | 94.3° |
| C1 | C2 | O7 | 122.3° | 122.6° |
| C1 | C2 | N3 | 113.4° | 114.7° |
| O7 | C2 | N3 | 124.3° | 122.7° |
| C2 | N3 | C4 | 111.7° | 120.4° |
| N3 | C4 | S5 | 116.4° | 107.1° |
| N3 | C4 | N6 | 123.4° | 126.5° |
| S5 | C4 | N6 | 120.2° | 126.5° |
| C4 | N6 | C9 | 124.2° | 125.6° |
| C4 | N6 | C12 | 124.1° | 125.6° |
| C9 | N6 | C12 | 111.6° | 108.8° |
| N6 | C9 | C10 | 103.8° | 104.8° |
| N6 | C9 | H28 | 110.8° | 110.4° |
| N6 | C9 | H27 | 110.8° | 110.5° |
| N6 | C12 | C11 | 103.1° | 107.2° |
| N6 | C12 | H33 | 111.0° | 109.9° |
| N6 | C12 | H34 | 111.0° | 110.1° |
| C8 | C22 | C18 | 121.9° | 120.2° |
| C8 | C22 | C19 | 120.4° | 120.1° |
| C22 | C8 | H26 | 114.5° | 120.0° |
| C9 | C10 | C11 | 105.2° | 101.6° |
| C9 | C10 | H30 | 110.5° | 111.0° |
| C9 | C10 | H29 | 110.5° | 111.0° |
| C10 | C9 | H28 | 110.9° | 110.3° |
| C10 | C9 | H27 | 110.9° | 110.4° |
| C10 | C11 | C12 | 103.6° | 102.9° |
| C11 | C10 | H30 | 110.5° | 111.0° |
| C11 | C10 | H29 | 110.5° | 111.0° |
| C10 | C11 | H32 | 110.9° | 110.8° |
| C10 | C11 | H31 | 110.9° | 110.8° |
| C12 | C11 | H32 | 110.9° | 110.7° |
| C12 | C11 | H31 | 110.9° | 110.7° |
| C11 | C12 | H33 | 111.1° | 109.9° |
| C11 | C12 | H34 | 111.0° | 109.9° |
| O14 | C13 | C15 | 118.1° | 119.9° |
| O14 | C13 | C16 | 121.9° | 119.8° |
| C13 | O14 | C17 | 121.8° | 118.0° |
| C15 | C13 | C16 | 119.9° | 120.2° |
| C13 | C15 | C18 | 119.8° | 120.1° |
| C13 | C15 | H35 | 120.1° | 119.9° |
| C13 | C16 | C19 | 119.8° | 120.1° |
| C13 | C16 | H36 | 120.1° | 119.9° |
| O14 | C17 | C20 | 121.6° | 120.0° |
| O14 | C17 | C21 | 117.9° | 120.0° |
| C15 | C18 | C22 | 121.4° | 119.9° |
| C18 | C15 | H35 | 120.1° | 119.9° |
| C15 | C18 | H37 | 119.3° | 120.1° |
| C16 | C19 | C22 | 121.4° | 119.9° |
| C19 | C16 | H36 | 120.1° | 120.0° |
| C16 | C19 | H38 | 119.3° | 120.1° |
| C20 | C17 | C21 | 120.5° | 119.9° |
| C17 | C20 | C23 | 119.4° | 119.9° |
| C17 | C20 | H39 | 120.3° | 120.0° |
| C17 | C21 | C24 | 119.3° | 119.9° |
| C17 | C21 | H40 | 120.3° | 120.0° |
| C18 | C22 | C19 | 117.7° | 119.7° |
| C22 | C18 | H37 | 119.3° | 120.0° |
| C22 | C19 | H38 | 119.4° | 120.0° |
| C20 | C23 | C25 | 120.5° | 120.1° |
| C23 | C20 | H39 | 120.3° | 120.0° |
| C20 | C23 | H41 | 119.8° | 120.0° |
| C21 | C24 | C25 | 120.5° | 120.1° |
| C24 | C21 | H40 | 120.4° | 120.0° |
| C21 | C24 | H42 | 119.8° | 120.0° |
| C23 | C25 | C24 | 119.9° | 120.1° |
| C25 | C23 | H41 | 119.8° | 119.9° |
| C23 | C25 | H43 | 120.1° | 120.0° |
| C25 | C24 | H42 | 119.8° | 120.0° |
| C24 | C25 | H43 | 120.1° | 119.9° |
| H30 | C10 | H29 | 109.5° | 110.9° |
| H32 | C11 | H31 | 109.5° | 110.8° |
| H33 | C12 | H34 | 109.5° | 109.9° |
| H28 | C9 | H27 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C1 | S5 | C2 | 179.9° | 179.9° |
| C8 | C1 | C2 | O7 | 0.1° | 0.0° |
| C8 | C1 | C2 | N3 | 180.0° | 180.0° |
| C8 | C1 | S5 | C4 | 179.9° | 179.9° |
| C1 | C8 | C22 | H26 | 180.0° | 180.0° |
| C1 | C8 | C22 | C18 | 30.0° | 155.9° |
| C1 | C8 | C22 | C19 | 149.8° | 24.4° |
| S5 | C1 | C2 | O7 | 180.0° | 179.9° |
| S5 | C1 | C2 | N3 | 0.1° | 0.0° |
| C1 | S5 | C4 | N3 | 0.0° | 0.0° |
| C1 | S5 | C4 | N6 | 180.0° | 179.9° |
| S5 | C1 | C8 | C22 | 0.2° | 7.3° |
| S5 | C1 | C8 | H26 | 179.9° | 172.7° |
| C1 | C2 | O7 | N3 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.0° | 0.1° |
| C2 | C1 | S5 | C4 | 0.0° | 0.0° |
| C2 | C1 | C8 | C22 | 180.0° | 172.7° |
| C2 | C1 | C8 | H26 | 0.0° | 7.4° |
| O7 | C2 | N3 | C4 | 179.9° | 179.9° |
| C2 | N3 | C4 | S5 | 0.0° | 0.1° |
| C2 | N3 | C4 | N6 | 179.9° | 180.0° |
| N3 | C4 | S5 | N6 | 179.9° | 179.9° |
| N3 | C4 | N6 | C9 | 0.1° | 0.1° |
| N3 | C4 | N6 | C12 | 180.0° | 179.9° |
| S5 | C4 | N6 | C9 | 180.0° | 180.0° |
| S5 | C4 | N6 | C12 | 0.1° | 0.0° |
| C4 | N6 | C9 | C12 | 179.9° | 180.0° |
| C4 | N6 | C9 | C10 | 179.7° | 155.9° |
| C4 | N6 | C12 | C11 | 158.6° | 179.0° |
| C4 | N6 | C12 | H33 | 39.6° | 59.6° |
| C4 | N6 | C12 | H34 | 82.5° | 61.6° |
| C4 | N6 | C9 | H28 | 61.2° | 85.3° |
| C4 | N6 | C9 | H27 | 60.6° | 37.0° |
| N6 | C9 | C10 | H28 | 119.1° | 118.8° |
| N6 | C9 | C10 | H27 | 119.1° | 119.0° |
| N6 | C9 | C10 | C11 | 21.1° | 37.0° |
| C9 | N6 | C12 | C11 | 21.5° | 1.1° |
| N6 | C9 | C10 | H30 | 98.2° | 155.1° |
| N6 | C9 | C10 | H29 | 140.4° | 81.1° |
| C9 | N6 | C12 | H33 | 140.5° | 120.5° |
| C9 | N6 | C12 | H34 | 97.5° | 118.4° |
| N6 | C9 | H28 | H27 | 122.6° | 122.4° |
| C12 | N6 | C9 | C10 | 0.4° | 24.1° |
| N6 | C12 | C11 | C10 | 33.7° | 22.2° |
| N6 | C12 | C11 | H33 | 119.0° | 119.4° |
| N6 | C12 | C11 | H34 | 119.0° | 119.6° |
| N6 | C12 | C11 | H32 | 152.8° | 140.6° |
| N6 | C12 | C11 | H31 | 85.4° | 96.2° |
| N6 | C12 | H33 | H34 | 122.9° | 121.2° |
| C12 | N6 | C9 | H28 | 118.7° | 94.7° |
| C12 | N6 | C9 | H27 | 119.5° | 143.0° |
| C8 | C22 | C18 | C15 | 179.9° | 180.0° |
| C8 | C22 | C19 | C16 | 179.9° | 180.0° |
| C8 | C22 | C18 | C19 | 179.8° | 179.7° |
| C8 | C22 | C18 | H37 | 0.1° | 0.0° |
| C8 | C22 | C19 | H38 | 0.1° | 0.0° |
| C9 | C10 | C11 | H30 | 119.3° | 118.1° |
| C9 | C10 | C11 | H29 | 119.3° | 118.1° |
| C9 | C10 | C11 | C12 | 34.3° | 35.5° |
| C9 | C10 | H30 | H29 | 122.0° | 123.9° |
| C9 | C10 | C11 | H32 | 153.4° | 153.9° |
| C9 | C10 | C11 | H31 | 84.8° | 82.8° |
| C10 | C9 | H28 | H27 | 122.7° | 122.2° |
| C10 | C11 | C12 | H32 | 119.1° | 118.4° |
| C10 | C11 | C12 | H31 | 119.1° | 118.4° |
| C11 | C10 | H30 | H29 | 121.9° | 123.9° |
| C10 | C11 | H32 | H31 | 122.7° | 123.3° |
| C10 | C11 | C12 | H33 | 152.6° | 97.2° |
| C10 | C11 | C12 | H34 | 85.3° | 141.8° |
| C11 | C10 | C9 | H28 | 140.2° | 81.8° |
| C11 | C10 | C9 | H27 | 98.0° | 156.0° |
| C12 | C11 | C10 | H30 | 85.0° | 153.6° |
| C12 | C11 | C10 | H29 | 153.7° | 82.6° |
| C12 | C11 | H32 | H31 | 122.7° | 123.1° |
| C11 | C12 | H33 | H34 | 123.0° | 121.0° |
| O14 | C13 | C15 | C16 | 179.9° | 179.7° |
| O14 | C13 | C15 | C18 | 180.0° | 179.9° |
| O14 | C13 | C16 | C19 | 180.0° | 180.0° |
| C13 | O14 | C17 | C20 | 43.3° | 4.6° |
| C13 | O14 | C17 | C21 | 136.8° | 175.1° |
| O14 | C13 | C15 | H35 | 0.0° | 0.0° |
| O14 | C13 | C16 | H36 | 0.0° | 0.0° |
| C15 | C13 | O14 | C17 | 137.9° | 75.7° |
| C13 | C15 | C18 | H35 | 180.0° | 179.9° |
| C15 | C13 | C16 | C19 | 0.1° | 0.3° |
| C13 | C15 | C18 | C22 | 0.1° | 0.0° |
| C15 | C13 | C16 | H36 | 179.9° | 179.7° |
| C13 | C15 | C18 | H37 | 179.9° | 180.0° |
| C16 | C13 | O14 | C17 | 42.2° | 104.6° |
| C16 | C13 | C15 | C18 | 0.1° | 0.3° |
| C13 | C16 | C19 | H36 | 180.0° | 179.9° |
| C13 | C16 | C19 | C22 | 0.1° | 0.0° |
| C16 | C13 | C15 | H35 | 179.9° | 179.8° |
| C13 | C16 | C19 | H38 | 179.9° | 180.0° |
| O14 | C17 | C20 | C21 | 179.9° | 179.7° |
| O14 | C17 | C20 | C23 | 180.0° | 179.7° |
| O14 | C17 | C21 | C24 | 180.0° | 179.7° |
| O14 | C17 | C20 | H39 | 0.0° | 0.4° |
| O14 | C17 | C21 | H40 | 0.0° | 0.2° |
| C15 | C18 | C22 | H37 | 180.0° | 180.0° |
| C15 | C18 | C22 | C19 | 0.1° | 0.3° |
| C16 | C19 | C22 | C18 | 0.1° | 0.3° |
| C16 | C19 | C22 | H38 | 180.0° | 180.0° |
| C17 | C20 | C23 | H39 | 180.0° | 179.9° |
| C20 | C17 | C21 | C24 | 0.1° | 0.0° |
| C17 | C20 | C23 | C25 | 0.1° | 0.0° |
| C20 | C17 | C21 | H40 | 179.9° | 179.9° |
| C17 | C20 | C23 | H41 | 180.0° | 179.9° |
| C21 | C17 | C20 | C23 | 0.1° | 0.0° |
| C17 | C21 | C24 | H40 | 180.0° | 179.9° |
| C17 | C21 | C24 | C25 | 0.1° | 0.1° |
| C21 | C17 | C20 | H39 | 179.9° | 179.9° |
| C17 | C21 | C24 | H42 | 179.9° | 180.0° |
| C18 | C22 | C8 | H26 | 150.0° | 24.1° |
| C22 | C18 | C15 | H35 | 179.9° | 179.9° |
| C18 | C22 | C19 | H38 | 179.8° | 179.7° |
| C19 | C22 | C8 | H26 | 30.2° | 155.6° |
| C22 | C19 | C16 | H36 | 179.9° | 180.0° |
| C19 | C22 | C18 | H37 | 179.9° | 179.7° |
| C20 | C23 | C25 | H41 | 180.0° | 180.0° |
| C20 | C23 | C25 | C24 | 0.0° | 0.0° |
| C20 | C23 | C25 | H43 | 180.0° | 179.9° |
| C21 | C24 | C25 | C23 | 0.1° | 0.1° |
| C21 | C24 | C25 | H42 | 180.0° | 180.0° |
| C21 | C24 | C25 | H43 | 180.0° | 180.0° |
| C23 | C25 | C24 | H43 | 180.0° | 179.9° |
| C25 | C23 | C20 | H39 | 179.9° | 179.9° |
| C23 | C25 | C24 | H42 | 180.0° | 180.0° |
| C25 | C24 | C21 | H40 | 179.9° | 180.0° |
| C24 | C25 | C23 | H41 | 180.0° | 180.0° |
| H30 | C10 | C11 | H32 | 34.0° | 88.1° |
| H30 | C10 | C11 | H31 | 155.9° | 35.3° |
| H30 | C10 | C9 | H28 | 20.9° | 36.2° |
| H30 | C10 | C9 | H27 | 142.7° | 86.0° |
| H29 | C10 | C11 | H32 | 87.3° | 35.8° |
| H29 | C10 | C11 | H31 | 34.6° | 159.1° |
| H29 | C10 | C9 | H28 | 100.5° | 160.1° |
| H29 | C10 | C9 | H27 | 21.4° | 37.9° |
| H35 | C15 | C18 | H37 | 0.1° | 0.1° |
| H39 | C20 | C23 | H41 | 0.1° | 0.0° |
| H40 | C21 | C24 | H42 | 0.1° | 0.1° |
| H42 | C24 | C25 | H43 | 0.0° | 0.1° |
| H32 | C11 | C12 | H33 | 88.3° | 21.2° |
| H32 | C11 | C12 | H34 | 33.8° | 99.8° |
| H31 | C11 | C12 | H33 | 33.6° | 144.4° |
| H31 | C11 | C12 | H34 | 155.7° | 23.4° |
| H36 | C16 | C19 | H38 | 0.1° | 0.0° |
| H41 | C23 | C25 | H43 | 0.0° | 0.1° |
