Y0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.32Å | |
| N1 | C4 | sing | 1.31Å | 1.37Å | |
| C2 | S3 | sing | 1.77Å | 1.75Å | |
| C2 | N6 | sing | 1.37Å | 1.34Å | |
| S3 | C5 | sing | 1.78Å | 1.73Å | |
| C4 | C5 | sing | 1.47Å | 1.50Å | |
| C4 | O8 | doub | 1.22Å | 1.23Å | |
| C5 | C7 | doub | 1.36Å | 1.34Å | |
| N6 | C16 | sing | 1.47Å | 1.47Å | |
| N6 | C17 | sing | 1.47Å | 1.47Å | |
| C7 | C11 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C18 | sing | 1.53Å | 1.53Å | |
| C9 | C19 | sing | 1.53Å | 1.53Å | |
| C9 | C20 | sing | 1.53Å | 1.53Å | |
| C10 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.54Å | 1.52Å | |
| C17 | C21 | sing | 1.55Å | 1.53Å | |
| C21 | C22 | sing | 1.55Å | 1.50Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C15 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H44 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H26 | sing | 1.08Å | 1.08Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 111.7° | 120.4° |
| N1 | C2 | S3 | 116.4° | 107.0° |
| N1 | C2 | N6 | 123.4° | 126.5° |
| N1 | C4 | C5 | 113.3° | 114.6° |
| N1 | C4 | O8 | 124.3° | 122.7° |
| S3 | C2 | N6 | 120.2° | 126.5° |
| C2 | S3 | C5 | 89.9° | 94.3° |
| C2 | N6 | C16 | 124.0° | 125.7° |
| C2 | N6 | C17 | 124.0° | 125.6° |
| S3 | C5 | C4 | 108.6° | 103.6° |
| S3 | C5 | C7 | 128.8° | 128.2° |
| C5 | C4 | O8 | 122.4° | 122.7° |
| C4 | C5 | C7 | 122.6° | 128.2° |
| C5 | C7 | C11 | 130.9° | 120.0° |
| C5 | C7 | H23 | 114.6° | 120.0° |
| C16 | N6 | C17 | 112.0° | 108.7° |
| N6 | C16 | C22 | 103.5° | 107.3° |
| N6 | C16 | H29 | 110.9° | 109.9° |
| N6 | C16 | H28 | 110.9° | 110.0° |
| N6 | C17 | C21 | 104.0° | 104.8° |
| N6 | C17 | H30 | 110.8° | 110.3° |
| N6 | C17 | H31 | 110.8° | 110.5° |
| C7 | C11 | C14 | 122.4° | 120.2° |
| C7 | C11 | C15 | 120.2° | 120.2° |
| C11 | C7 | H23 | 114.6° | 120.0° |
| C10 | C9 | C18 | 110.7° | 109.5° |
| C10 | C9 | C19 | 110.3° | 109.5° |
| C10 | C9 | C20 | 110.2° | 109.5° |
| C9 | C10 | C13 | 121.0° | 119.8° |
| C9 | C10 | C12 | 120.9° | 119.8° |
| C18 | C9 | C19 | 108.8° | 109.5° |
| C18 | C9 | C20 | 108.4° | 109.5° |
| C9 | C18 | H33 | 109.5° | 109.5° |
| C9 | C18 | H34 | 109.5° | 109.5° |
| C9 | C18 | H32 | 109.5° | 109.5° |
| C19 | C9 | C20 | 108.4° | 109.4° |
| C9 | C19 | H36 | 109.5° | 109.5° |
| C9 | C19 | H35 | 109.5° | 109.5° |
| C9 | C19 | H37 | 109.5° | 109.5° |
| C9 | C20 | H40 | 109.5° | 109.5° |
| C9 | C20 | H39 | 109.5° | 109.5° |
| C9 | C20 | H38 | 109.5° | 109.4° |
| C13 | C10 | C12 | 118.1° | 120.3° |
| C10 | C13 | C15 | 121.0° | 120.2° |
| C10 | C13 | H25 | 119.5° | 119.9° |
| C10 | C12 | C14 | 120.9° | 120.2° |
| C10 | C12 | H24 | 119.6° | 119.9° |
| C14 | C11 | C15 | 117.4° | 119.7° |
| C11 | C14 | C12 | 121.3° | 119.8° |
| C11 | C14 | H26 | 119.3° | 120.1° |
| C11 | C15 | C13 | 121.2° | 119.8° |
| C11 | C15 | H27 | 119.4° | 120.1° |
| C14 | C12 | H24 | 119.5° | 119.9° |
| C12 | C14 | H26 | 119.3° | 120.1° |
| C15 | C13 | H25 | 119.5° | 119.9° |
| C13 | C15 | H27 | 119.4° | 120.1° |
| C16 | C22 | C21 | 105.2° | 102.9° |
| C16 | C22 | H44 | 110.5° | 110.8° |
| C16 | C22 | H43 | 110.5° | 110.8° |
| C22 | C16 | H29 | 110.9° | 109.9° |
| C22 | C16 | H28 | 110.9° | 109.9° |
| C17 | C21 | C22 | 105.7° | 101.6° |
| C21 | C17 | H30 | 110.8° | 110.4° |
| C21 | C17 | H31 | 110.8° | 110.4° |
| C17 | C21 | H41 | 110.4° | 111.0° |
| C17 | C21 | H42 | 110.4° | 111.1° |
| C22 | C21 | H41 | 110.4° | 110.9° |
| C22 | C21 | H42 | 110.4° | 111.0° |
| C21 | C22 | H44 | 110.6° | 110.7° |
| C21 | C22 | H43 | 110.5° | 110.7° |
| H30 | C17 | H31 | 109.5° | 110.3° |
| H40 | C20 | H39 | 109.4° | 109.5° |
| H40 | C20 | H38 | 109.5° | 109.4° |
| H39 | C20 | H38 | 109.4° | 109.5° |
| H41 | C21 | H42 | 109.5° | 110.9° |
| H44 | C22 | H43 | 109.5° | 110.7° |
| H29 | C16 | H28 | 109.5° | 109.8° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H33 | C18 | H32 | 109.4° | 109.5° |
| H34 | C18 | H32 | 109.4° | 109.4° |
| H36 | C19 | H35 | 109.5° | 109.5° |
| H36 | C19 | H37 | 109.5° | 109.4° |
| H35 | C19 | H37 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | S3 | N6 | 180.0° | 180.0° |
| N1 | C2 | S3 | C5 | 0.0° | 0.0° |
| C2 | N1 | C4 | C5 | 0.0° | 0.0° |
| C2 | N1 | C4 | O8 | 180.0° | 179.9° |
| N1 | C2 | N6 | C16 | 0.1° | 0.0° |
| N1 | C2 | N6 | C17 | 180.0° | 180.0° |
| C4 | N1 | C2 | S3 | 0.0° | 0.0° |
| C4 | N1 | C2 | N6 | 180.0° | 180.0° |
| N1 | C4 | C5 | S3 | 0.0° | 0.0° |
| N1 | C4 | C5 | O8 | 180.0° | 179.9° |
| N1 | C4 | C5 | C7 | 180.0° | 180.0° |
| C2 | S3 | C5 | C4 | 0.0° | 0.0° |
| C2 | S3 | C5 | C7 | 180.0° | 180.0° |
| S3 | C2 | N6 | C16 | 180.0° | 180.0° |
| S3 | C2 | N6 | C17 | 0.0° | 0.0° |
| N6 | C2 | S3 | C5 | 180.0° | 180.0° |
| C2 | N6 | C16 | C17 | 180.0° | 180.0° |
| C2 | N6 | C16 | C22 | 163.3° | 178.9° |
| C2 | N6 | C17 | C21 | 178.1° | 155.9° |
| C2 | N6 | C17 | H30 | 62.8° | 85.3° |
| C2 | N6 | C17 | H31 | 58.9° | 36.9° |
| C2 | N6 | C16 | H29 | 77.6° | 59.5° |
| C2 | N6 | C16 | H28 | 44.3° | 61.5° |
| S3 | C5 | C4 | C7 | 180.0° | 179.9° |
| S3 | C5 | C4 | O8 | 180.0° | 180.0° |
| S3 | C5 | C7 | C11 | 0.1° | 7.3° |
| S3 | C5 | C7 | H23 | 179.9° | 172.8° |
| C4 | C5 | C7 | C11 | 179.9° | 172.8° |
| C4 | C5 | C7 | H23 | 0.1° | 7.2° |
| O8 | C4 | C5 | C7 | 0.0° | 0.1° |
| C5 | C7 | C11 | H23 | 180.0° | 179.9° |
| C5 | C7 | C11 | C14 | 11.5° | 20.4° |
| C5 | C7 | C11 | C15 | 168.5° | 159.5° |
| N6 | C16 | C22 | H29 | 119.1° | 119.4° |
| N6 | C16 | C22 | H28 | 119.1° | 119.6° |
| C16 | N6 | C17 | C21 | 1.9° | 24.1° |
| N6 | C16 | C22 | C21 | 28.9° | 22.2° |
| C16 | N6 | C17 | H30 | 117.3° | 94.8° |
| C16 | N6 | C17 | H31 | 121.0° | 143.0° |
| N6 | C16 | C22 | H44 | 148.2° | 140.5° |
| N6 | C16 | C22 | H43 | 90.5° | 96.2° |
| N6 | C16 | H29 | H28 | 122.8° | 121.1° |
| C17 | N6 | C16 | C22 | 16.7° | 1.0° |
| N6 | C17 | C21 | H30 | 119.1° | 118.8° |
| N6 | C17 | C21 | H31 | 119.1° | 119.0° |
| N6 | C17 | C21 | C22 | 20.2° | 37.0° |
| N6 | C17 | H30 | H31 | 122.5° | 122.3° |
| N6 | C17 | C21 | H41 | 139.6° | 81.1° |
| N6 | C17 | C21 | H42 | 99.2° | 155.0° |
| C17 | N6 | C16 | H29 | 102.3° | 120.5° |
| C17 | N6 | C16 | H28 | 135.8° | 118.5° |
| C7 | C11 | C14 | C15 | 179.9° | 179.9° |
| C7 | C11 | C14 | C12 | 180.0° | 180.0° |
| C7 | C11 | C15 | C13 | 180.0° | 180.0° |
| C7 | C11 | C15 | H27 | 0.0° | 0.0° |
| C7 | C11 | C14 | H26 | 0.0° | 0.0° |
| C10 | C9 | C18 | C19 | 121.3° | 120.0° |
| C10 | C9 | C18 | C20 | 121.0° | 120.0° |
| C10 | C9 | C19 | C20 | 120.7° | 120.0° |
| C9 | C10 | C13 | C12 | 180.0° | 179.7° |
| C9 | C10 | C12 | C14 | 180.0° | 179.7° |
| C9 | C10 | C13 | C15 | 180.0° | 179.7° |
| C9 | C10 | C13 | H25 | 0.0° | 0.2° |
| C10 | C9 | C20 | H40 | 180.0° | 59.9° |
| C10 | C9 | C20 | H39 | 60.0° | 180.0° |
| C10 | C9 | C20 | H38 | 60.0° | 60.0° |
| C9 | C10 | C12 | H24 | 0.0° | 0.2° |
| C10 | C9 | C18 | H33 | 180.0° | 60.0° |
| C10 | C9 | C18 | H34 | 60.0° | 180.0° |
| C10 | C9 | C18 | H32 | 60.0° | 60.0° |
| C10 | C9 | C19 | H36 | 180.0° | 59.9° |
| C10 | C9 | C19 | H35 | 60.0° | 180.0° |
| C10 | C9 | C19 | H37 | 60.0° | 60.0° |
| C18 | C9 | C19 | C20 | 117.7° | 120.0° |
| C18 | C9 | C10 | C13 | 23.3° | 60.0° |
| C18 | C9 | C10 | C12 | 156.6° | 120.3° |
| C18 | C9 | C20 | H40 | 58.8° | 60.1° |
| C18 | C9 | C20 | H39 | 178.7° | 60.0° |
| C18 | C9 | C20 | H38 | 61.3° | 180.0° |
| C9 | C18 | H33 | H34 | 120.0° | 120.0° |
| C9 | C18 | H33 | H32 | 120.0° | 120.0° |
| C9 | C18 | H34 | H32 | 120.0° | 120.0° |
| C18 | C9 | C19 | H36 | 58.5° | 180.0° |
| C18 | C9 | C19 | H35 | 61.5° | 59.9° |
| C18 | C9 | C19 | H37 | 178.5° | 60.0° |
| C19 | C9 | C10 | C13 | 143.8° | 180.0° |
| C19 | C9 | C10 | C12 | 36.2° | 0.2° |
| C19 | C9 | C20 | H40 | 59.2° | 179.9° |
| C19 | C9 | C20 | H39 | 60.8° | 60.0° |
| C19 | C9 | C20 | H38 | 179.3° | 60.0° |
| C19 | C9 | C18 | H33 | 58.7° | 60.0° |
| C19 | C9 | C18 | H34 | 178.8° | 60.0° |
| C19 | C9 | C18 | H32 | 61.3° | 180.0° |
| C9 | C19 | H36 | H35 | 120.0° | 120.1° |
| C9 | C19 | H36 | H37 | 120.0° | 120.0° |
| C9 | C19 | H35 | H37 | 120.0° | 120.0° |
| C20 | C9 | C10 | C13 | 96.6° | 60.0° |
| C20 | C9 | C10 | C12 | 83.4° | 119.7° |
| C9 | C20 | H40 | H39 | 120.0° | 120.1° |
| C9 | C20 | H40 | H38 | 120.1° | 119.9° |
| C9 | C20 | H39 | H38 | 120.0° | 120.0° |
| C20 | C9 | C18 | H33 | 59.0° | 180.0° |
| C20 | C9 | C18 | H34 | 61.0° | 60.0° |
| C20 | C9 | C18 | H32 | 179.0° | 60.0° |
| C20 | C9 | C19 | H36 | 59.3° | 60.1° |
| C20 | C9 | C19 | H35 | 179.3° | 60.0° |
| C20 | C9 | C19 | H37 | 60.8° | 180.0° |
| C10 | C13 | C15 | C11 | 0.0° | 0.0° |
| C13 | C10 | C12 | C14 | 0.0° | 0.0° |
| C10 | C13 | C15 | H25 | 180.0° | 180.0° |
| C10 | C13 | C15 | H27 | 180.0° | 180.0° |
| C13 | C10 | C12 | H24 | 180.0° | 179.9° |
| C10 | C12 | C14 | C11 | 0.0° | 0.0° |
| C10 | C12 | C14 | H24 | 180.0° | 179.9° |
| C12 | C10 | C13 | C15 | 0.0° | 0.0° |
| C12 | C10 | C13 | H25 | 180.0° | 180.0° |
| C10 | C12 | C14 | H26 | 180.0° | 180.0° |
| C11 | C14 | C12 | H26 | 180.0° | 180.0° |
| C14 | C11 | C15 | C13 | 0.0° | 0.0° |
| C14 | C11 | C7 | H23 | 168.5° | 159.5° |
| C14 | C11 | C15 | H27 | 180.0° | 180.0° |
| C11 | C14 | C12 | H24 | 180.0° | 179.9° |
| C15 | C11 | C14 | C12 | 0.0° | 0.0° |
| C11 | C15 | C13 | H27 | 180.0° | 180.0° |
| C15 | C11 | C7 | H23 | 11.6° | 20.5° |
| C11 | C15 | C13 | H25 | 180.0° | 180.0° |
| C15 | C11 | C14 | H26 | 180.0° | 180.0° |
| C16 | C22 | C21 | C17 | 30.7° | 35.5° |
| C16 | C22 | C21 | H44 | 119.3° | 118.4° |
| C16 | C22 | C21 | H43 | 119.3° | 118.5° |
| C16 | C22 | C21 | H41 | 150.1° | 82.6° |
| C16 | C22 | C21 | H42 | 88.7° | 153.6° |
| C16 | C22 | H44 | H43 | 122.0° | 123.3° |
| C22 | C16 | H29 | H28 | 122.7° | 121.0° |
| C17 | C21 | C22 | H41 | 119.4° | 118.1° |
| C17 | C21 | C22 | H42 | 119.4° | 118.2° |
| C21 | C17 | H30 | H31 | 122.5° | 122.3° |
| C17 | C21 | H41 | H42 | 121.7° | 124.0° |
| C17 | C21 | C22 | H44 | 150.0° | 153.9° |
| C17 | C21 | C22 | H43 | 88.6° | 83.0° |
| C22 | C21 | C17 | H30 | 98.9° | 81.9° |
| C22 | C21 | C17 | H31 | 139.3° | 156.0° |
| C22 | C21 | H41 | H42 | 121.7° | 123.8° |
| C21 | C22 | H44 | H43 | 122.0° | 123.2° |
| C21 | C22 | C16 | H29 | 90.2° | 97.2° |
| C21 | C22 | C16 | H28 | 147.9° | 141.8° |
| H25 | C13 | C15 | H27 | 0.0° | 0.1° |
| H30 | C17 | C21 | H41 | 20.5° | 160.1° |
| H30 | C17 | C21 | H42 | 141.6° | 36.2° |
| H31 | C17 | C21 | H41 | 101.3° | 37.9° |
| H31 | C17 | C21 | H42 | 19.9° | 86.0° |
| H40 | C20 | H39 | H38 | 120.0° | 120.0° |
| H41 | C21 | C22 | H44 | 90.6° | 35.8° |
| H41 | C21 | C22 | H43 | 30.8° | 158.9° |
| H42 | C21 | C22 | H44 | 30.6° | 88.0° |
| H42 | C21 | C22 | H43 | 152.0° | 35.1° |
| H44 | C22 | C16 | H29 | 29.1° | 21.2° |
| H44 | C22 | C16 | H28 | 92.8° | 99.8° |
| H43 | C22 | C16 | H29 | 150.5° | 144.4° |
| H43 | C22 | C16 | H28 | 28.6° | 23.4° |
| H24 | C12 | C14 | H26 | 0.0° | 0.1° |
| H33 | C18 | H34 | H32 | 119.9° | 120.0° |
| H36 | C19 | H35 | H37 | 120.0° | 120.0° |
