YUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | CL5 | sing | 1.74Å | 1.74Å | |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.36Å | 1.39Å | Aromatic |
| C11 | C23 | doub | 1.41Å | 1.40Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| N14 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | N18 | sing | 1.46Å | 1.46Å | |
| N18 | S19 | sing | 1.66Å | 1.62Å | |
| S19 | C20 | sing | 1.81Å | 1.75Å | |
| S19 | O21 | doub | 1.42Å | 1.43Å | |
| S19 | O22 | doub | 1.42Å | 1.43Å | |
| C23 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.47Å | 1.49Å | |
| C24 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | O26 | doub | 1.22Å | 1.23Å | |
| C25 | O27 | sing | 1.35Å | 1.30Å | |
| C10 | H35 | sing | 1.08Å | 1.08Å | |
| C13 | H36 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H46 | sing | 1.09Å | 1.10Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| C1 | H31 | sing | 1.09Å | 1.10Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H34 | sing | 1.08Å | 1.08Å | |
| N18 | H43 | sing | 0.97Å | 1.00Å | |
| O27 | H47 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | C8 | 121.4° | 119.9° |
| C2 | C1 | H31 | 109.5° | 109.5° |
| C2 | C1 | H29 | 109.5° | 109.5° |
| C2 | C1 | H30 | 109.5° | 109.5° |
| C3 | C2 | C8 | 118.1° | 120.3° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | H32 | 119.6° | 120.0° |
| C2 | C8 | C7 | 121.4° | 120.2° |
| C2 | C8 | H34 | 119.3° | 119.9° |
| C3 | C4 | CL5 | 117.5° | 120.1° |
| C3 | C4 | C6 | 121.8° | 119.9° |
| C4 | C3 | H32 | 119.6° | 119.9° |
| CL5 | C4 | C6 | 120.7° | 120.1° |
| C4 | C6 | C7 | 117.3° | 119.8° |
| C4 | C6 | C9 | 122.6° | 120.1° |
| C7 | C6 | C9 | 120.1° | 120.1° |
| C6 | C7 | C8 | 120.6° | 119.8° |
| C6 | C7 | H33 | 119.7° | 120.1° |
| C6 | C9 | C10 | 120.6° | 119.8° |
| C6 | C9 | C28 | 121.2° | 119.8° |
| C8 | C7 | H33 | 119.7° | 120.1° |
| C7 | C8 | H34 | 119.3° | 119.9° |
| C10 | C9 | C28 | 118.1° | 120.5° |
| C9 | C10 | C11 | 121.5° | 120.0° |
| C9 | C10 | H35 | 119.2° | 120.0° |
| C9 | C28 | C24 | 121.5° | 120.2° |
| C9 | C28 | H48 | 119.2° | 120.0° |
| C10 | C11 | N12 | 129.7° | 133.4° |
| C10 | C11 | C23 | 120.2° | 119.7° |
| C11 | C10 | H35 | 119.2° | 120.0° |
| N12 | C11 | C23 | 110.0° | 106.9° |
| C11 | N12 | C13 | 104.3° | 109.5° |
| C11 | C23 | N14 | 105.6° | 106.1° |
| C11 | C23 | C24 | 118.6° | 120.0° |
| N12 | C13 | N14 | 114.5° | 110.1° |
| N12 | C13 | H36 | 122.7° | 124.9° |
| C13 | N14 | C15 | 125.0° | 126.2° |
| C13 | N14 | C23 | 105.5° | 107.4° |
| N14 | C13 | H36 | 122.7° | 125.0° |
| C15 | N14 | C23 | 129.4° | 126.3° |
| N14 | C15 | C16 | 113.2° | 109.5° |
| N14 | C15 | H38 | 108.6° | 109.4° |
| N14 | C15 | H37 | 108.5° | 109.5° |
| N14 | C23 | C24 | 135.8° | 133.9° |
| C15 | C16 | C17 | 114.8° | 109.5° |
| C16 | C15 | H38 | 108.5° | 109.4° |
| C16 | C15 | H37 | 108.6° | 109.5° |
| C15 | C16 | H39 | 108.1° | 109.5° |
| C15 | C16 | H40 | 108.1° | 109.4° |
| C16 | C17 | N18 | 110.3° | 109.5° |
| C17 | C16 | H39 | 108.1° | 109.5° |
| C17 | C16 | H40 | 108.1° | 109.4° |
| C16 | C17 | H42 | 109.3° | 109.5° |
| C16 | C17 | H41 | 109.3° | 109.5° |
| C17 | N18 | S19 | 119.3° | 120.1° |
| N18 | C17 | H42 | 109.3° | 109.4° |
| N18 | C17 | H41 | 109.3° | 109.5° |
| C17 | N18 | H43 | 107.0° | 120.0° |
| N18 | S19 | C20 | 107.4° | 104.4° |
| N18 | S19 | O21 | 106.9° | 104.3° |
| N18 | S19 | O22 | 106.7° | 104.3° |
| S19 | N18 | H43 | 107.0° | 120.0° |
| C20 | S19 | O21 | 108.2° | 110.5° |
| C20 | S19 | O22 | 108.5° | 110.5° |
| S19 | C20 | H46 | 109.5° | 109.5° |
| S19 | C20 | H44 | 109.5° | 109.5° |
| S19 | C20 | H45 | 109.5° | 109.5° |
| O21 | S19 | O22 | 118.7° | 121.1° |
| C23 | C24 | C25 | 127.5° | 120.2° |
| C23 | C24 | C28 | 119.9° | 119.7° |
| C25 | C24 | C28 | 112.6° | 120.2° |
| C24 | C25 | O26 | 121.1° | 120.0° |
| C24 | C25 | O27 | 115.4° | 120.0° |
| C24 | C28 | H48 | 119.2° | 119.9° |
| O26 | C25 | O27 | 123.4° | 120.0° |
| C25 | O27 | H47 | 109.5° | 117.0° |
| H38 | C15 | H37 | 109.5° | 109.5° |
| H39 | C16 | H40 | 109.5° | 109.5° |
| H42 | C17 | H41 | 109.5° | 109.5° |
| H46 | C20 | H44 | 109.5° | 109.5° |
| H46 | C20 | H45 | 109.4° | 109.5° |
| H44 | C20 | H45 | 109.5° | 109.5° |
| H31 | C1 | H29 | 109.5° | 109.5° |
| H31 | C1 | H30 | 109.5° | 109.5° |
| H29 | C1 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C8 | 179.5° | 179.7° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C8 | C7 | 179.8° | 179.7° |
| C2 | C1 | H31 | H29 | 120.0° | 120.0° |
| C2 | C1 | H31 | H30 | 120.0° | 120.0° |
| C2 | C1 | H29 | H30 | 120.0° | 120.0° |
| C1 | C2 | C3 | H32 | 0.5° | 0.0° |
| C1 | C2 | C8 | H34 | 0.2° | 0.0° |
| C2 | C3 | C4 | H32 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL5 | 179.6° | 180.0° |
| C2 | C3 | C4 | C6 | 0.2° | 0.1° |
| C3 | C2 | C8 | C7 | 0.7° | 0.5° |
| C3 | C2 | C1 | H31 | 90.3° | 90.0° |
| C3 | C2 | C1 | H29 | 149.7° | 150.0° |
| C3 | C2 | C1 | H30 | 29.7° | 30.0° |
| C3 | C2 | C8 | H34 | 179.3° | 179.8° |
| C8 | C2 | C3 | C4 | 0.0° | 0.2° |
| C2 | C8 | C7 | C6 | 1.2° | 0.5° |
| C2 | C8 | C7 | H34 | 180.0° | 179.7° |
| C8 | C2 | C1 | H31 | 90.3° | 90.3° |
| C8 | C2 | C1 | H29 | 29.7° | 29.7° |
| C8 | C2 | C1 | H30 | 149.7° | 149.7° |
| C8 | C2 | C3 | H32 | 180.0° | 179.7° |
| C2 | C8 | C7 | H33 | 178.8° | 179.7° |
| C3 | C4 | CL5 | C6 | 179.4° | 179.9° |
| C3 | C4 | C6 | C7 | 0.2° | 0.1° |
| C3 | C4 | C6 | C9 | 178.8° | 179.9° |
| CL5 | C4 | C6 | C7 | 179.1° | 180.0° |
| CL5 | C4 | C6 | C9 | 0.6° | 0.0° |
| CL5 | C4 | C3 | H32 | 0.4° | 0.1° |
| C4 | C6 | C7 | C9 | 178.6° | 180.0° |
| C4 | C6 | C7 | C8 | 0.9° | 0.2° |
| C4 | C6 | C9 | C10 | 71.5° | 50.0° |
| C4 | C6 | C9 | C28 | 106.9° | 130.6° |
| C6 | C4 | C3 | H32 | 179.8° | 180.0° |
| C4 | C6 | C7 | H33 | 179.1° | 180.0° |
| C6 | C7 | C8 | H33 | 180.0° | 179.8° |
| C7 | C6 | C9 | C10 | 107.0° | 130.0° |
| C7 | C6 | C9 | C28 | 74.6° | 49.4° |
| C6 | C7 | C8 | H34 | 178.8° | 179.8° |
| C9 | C6 | C7 | C8 | 179.5° | 179.8° |
| C6 | C9 | C10 | C28 | 178.5° | 179.3° |
| C6 | C9 | C10 | C11 | 179.2° | 180.0° |
| C6 | C9 | C28 | C24 | 179.5° | 180.0° |
| C6 | C9 | C10 | H35 | 0.8° | 0.3° |
| C6 | C9 | C28 | H48 | 0.5° | 0.2° |
| C9 | C6 | C7 | H33 | 0.5° | 0.0° |
| C9 | C10 | C11 | H35 | 180.0° | 179.6° |
| C9 | C10 | C11 | N12 | 179.1° | 179.6° |
| C9 | C10 | C11 | C23 | 0.2° | 0.3° |
| C10 | C9 | C28 | C24 | 1.0° | 0.7° |
| C10 | C9 | C28 | H48 | 179.0° | 179.6° |
| C28 | C9 | C10 | C11 | 0.8° | 0.7° |
| C9 | C28 | C24 | C23 | 0.7° | 0.3° |
| C9 | C28 | C24 | C25 | 179.4° | 179.7° |
| C9 | C28 | C24 | H48 | 180.0° | 179.7° |
| C28 | C9 | C10 | H35 | 179.2° | 179.7° |
| C10 | C11 | N12 | C23 | 179.3° | 179.9° |
| C10 | C11 | N12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C23 | N14 | 179.8° | 180.0° |
| C10 | C11 | C23 | C24 | 0.2° | 0.0° |
| C11 | N12 | C13 | N14 | 0.2° | 0.1° |
| N12 | C11 | C23 | N14 | 0.8° | 0.0° |
| N12 | C11 | C23 | C24 | 179.6° | 180.0° |
| N12 | C11 | C10 | H35 | 0.9° | 0.0° |
| C11 | N12 | C13 | H36 | 179.8° | 180.0° |
| C23 | C11 | N12 | C13 | 0.6° | 0.1° |
| C11 | C23 | N14 | C13 | 0.6° | 0.0° |
| C11 | C23 | N14 | C15 | 178.8° | 180.0° |
| C11 | C23 | N14 | C24 | 179.5° | 180.0° |
| C11 | C23 | C24 | C25 | 180.0° | 180.0° |
| C11 | C23 | C24 | C28 | 0.0° | 0.0° |
| C23 | C11 | C10 | H35 | 179.8° | 179.9° |
| N12 | C13 | N14 | H36 | 180.0° | 179.9° |
| N12 | C13 | N14 | C15 | 178.6° | 179.9° |
| N12 | C13 | N14 | C23 | 0.3° | 0.0° |
| C13 | N14 | C15 | C23 | 177.9° | 180.0° |
| C13 | N14 | C15 | C16 | 121.3° | 103.4° |
| C13 | N14 | C23 | C24 | 179.8° | 180.0° |
| C13 | N14 | C15 | H38 | 118.1° | 136.7° |
| C13 | N14 | C15 | H37 | 0.8° | 16.6° |
| N14 | C15 | C16 | H38 | 120.6° | 119.9° |
| N14 | C15 | C16 | H37 | 120.5° | 120.0° |
| N14 | C15 | C16 | C17 | 91.1° | 180.0° |
| C15 | N14 | C23 | C24 | 1.7° | 0.0° |
| C15 | N14 | C13 | H36 | 1.4° | 0.0° |
| N14 | C15 | H38 | H37 | 118.3° | 120.0° |
| N14 | C15 | C16 | H39 | 29.7° | 60.0° |
| N14 | C15 | C16 | H40 | 148.1° | 60.1° |
| C23 | N14 | C15 | C16 | 60.8° | 76.6° |
| N14 | C23 | C24 | C25 | 0.5° | 0.0° |
| N14 | C23 | C24 | C28 | 179.4° | 180.0° |
| C23 | N14 | C13 | H36 | 179.7° | 180.0° |
| C23 | N14 | C15 | H38 | 59.8° | 43.3° |
| C23 | N14 | C15 | H37 | 178.7° | 163.3° |
| C15 | C16 | C17 | H39 | 120.8° | 120.0° |
| C15 | C16 | C17 | H40 | 120.8° | 119.9° |
| C15 | C16 | C17 | N18 | 125.5° | 180.0° |
| C16 | C15 | H38 | H37 | 118.3° | 120.0° |
| C15 | C16 | H39 | H40 | 117.6° | 120.0° |
| C15 | C16 | C17 | H42 | 5.4° | 60.0° |
| C15 | C16 | C17 | H41 | 114.4° | 60.0° |
| C16 | C17 | N18 | H42 | 120.1° | 120.0° |
| C16 | C17 | N18 | H41 | 120.1° | 120.0° |
| C16 | C17 | N18 | S19 | 84.2° | 165.0° |
| C17 | C16 | C15 | H38 | 148.3° | 60.1° |
| C17 | C16 | C15 | H37 | 29.4° | 60.0° |
| C17 | C16 | H39 | H40 | 117.6° | 120.0° |
| C16 | C17 | H42 | H41 | 119.6° | 120.0° |
| C16 | C17 | N18 | H43 | 154.4° | 15.0° |
| C17 | N18 | S19 | H43 | 121.4° | 180.0° |
| C17 | N18 | S19 | C20 | 34.8° | 65.0° |
| C17 | N18 | S19 | O21 | 150.7° | 51.0° |
| C17 | N18 | S19 | O22 | 81.3° | 178.9° |
| N18 | C17 | C16 | H39 | 113.7° | 60.0° |
| N18 | C17 | C16 | H40 | 4.7° | 60.0° |
| N18 | C17 | H42 | H41 | 119.6° | 120.0° |
| N18 | S19 | C20 | O21 | 115.0° | 111.6° |
| N18 | S19 | C20 | O22 | 115.0° | 111.6° |
| N18 | S19 | O21 | O22 | 120.6° | 116.8° |
| S19 | N18 | C17 | H42 | 35.9° | 45.0° |
| S19 | N18 | C17 | H41 | 155.7° | 75.0° |
| N18 | S19 | C20 | H46 | 180.0° | 60.0° |
| N18 | S19 | C20 | H44 | 60.0° | 180.0° |
| N18 | S19 | C20 | H45 | 60.0° | 60.0° |
| C20 | S19 | O21 | O22 | 124.1° | 131.5° |
| S19 | C20 | H46 | H44 | 120.0° | 120.0° |
| S19 | C20 | H46 | H45 | 120.0° | 120.0° |
| S19 | C20 | H44 | H45 | 120.0° | 120.0° |
| C20 | S19 | N18 | H43 | 86.6° | 115.0° |
| O21 | S19 | C20 | H46 | 65.0° | 171.6° |
| O21 | S19 | C20 | H44 | 175.0° | 68.4° |
| O21 | S19 | C20 | H45 | 55.0° | 51.6° |
| O21 | S19 | N18 | H43 | 29.3° | 129.0° |
| O22 | S19 | C20 | H46 | 65.1° | 51.6° |
| O22 | S19 | C20 | H44 | 55.0° | 68.4° |
| O22 | S19 | C20 | H45 | 175.0° | 171.6° |
| O22 | S19 | N18 | H43 | 157.3° | 1.1° |
| C23 | C24 | C25 | C28 | 180.0° | 180.0° |
| C23 | C24 | C25 | O26 | 142.3° | 54.6° |
| C23 | C24 | C25 | O27 | 40.2° | 125.4° |
| C23 | C24 | C28 | H48 | 179.4° | 179.9° |
| C24 | C25 | O26 | O27 | 177.3° | 180.0° |
| C25 | C24 | C28 | H48 | 0.6° | 0.1° |
| C24 | C25 | O27 | H47 | 177.5° | 180.0° |
| C28 | C24 | C25 | O26 | 37.7° | 125.4° |
| C28 | C24 | C25 | O27 | 139.8° | 54.6° |
| O26 | C25 | O27 | H47 | 0.0° | 0.1° |
| H38 | C15 | C16 | H39 | 90.9° | 59.9° |
| H38 | C15 | C16 | H40 | 27.5° | 180.0° |
| H37 | C15 | C16 | H39 | 150.2° | 180.0° |
| H37 | C15 | C16 | H40 | 91.4° | 59.9° |
| H39 | C16 | C17 | H42 | 126.1° | 180.0° |
| H39 | C16 | C17 | H41 | 6.4° | 60.0° |
| H40 | C16 | C17 | H42 | 115.4° | 59.9° |
| H40 | C16 | C17 | H41 | 124.8° | 179.9° |
| H42 | C17 | N18 | H43 | 85.5° | 135.0° |
| H41 | C17 | N18 | H43 | 34.3° | 105.0° |
| H46 | C20 | H44 | H45 | 119.9° | 120.0° |
| H31 | C1 | H29 | H30 | 120.0° | 120.0° |
| H33 | C7 | C8 | H34 | 1.2° | 0.0° |
