YMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.55Å | 1.54Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | N11 | sing | 1.46Å | 1.47Å | |
| N11 | C12 | sing | 1.38Å | 1.35Å | |
| C12 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | N20 | sing | 1.33Å | 1.34Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | N17 | sing | 1.47Å | 1.48Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| N17 | S21 | sing | 1.66Å | 1.63Å | |
| C18 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| S21 | C22 | sing | 1.81Å | 1.79Å | |
| S21 | O26 | doub | 1.42Å | 1.43Å | |
| S21 | O27 | doub | 1.42Å | 1.44Å | |
| C22 | C23 | sing | 1.54Å | 1.54Å | |
| C22 | C25 | sing | 1.54Å | 1.56Å | |
| C23 | O24 | sing | 1.44Å | 1.45Å | |
| O24 | C25 | sing | 1.44Å | 1.46Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C18 | H41 | sing | 1.09Å | 1.10Å | |
| C18 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C7 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| N11 | H36 | sing | 0.97Å | 1.00Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 119.4° | 120.1° |
| CL1 | C2 | C7 | 119.1° | 120.0° |
| C3 | C2 | C7 | 121.5° | 119.9° |
| C2 | C3 | C4 | 119.2° | 120.2° |
| C2 | C3 | H28 | 120.4° | 119.9° |
| C2 | C7 | C6 | 119.0° | 119.9° |
| C2 | C7 | H30 | 120.5° | 120.0° |
| C3 | C4 | C5 | 119.9° | 119.8° |
| C3 | C4 | C10 | 130.0° | 130.4° |
| C4 | C3 | H28 | 120.4° | 119.9° |
| C5 | C4 | C10 | 110.0° | 109.7° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | C8 | 110.2° | 109.7° |
| C4 | C10 | C9 | 102.6° | 105.3° |
| C4 | C10 | H35 | 111.1° | 110.3° |
| C4 | C10 | H34 | 111.2° | 110.3° |
| C6 | C5 | C8 | 130.0° | 130.4° |
| C5 | C6 | C7 | 120.6° | 120.2° |
| C5 | C6 | H29 | 119.7° | 119.8° |
| C5 | C8 | C9 | 102.6° | 105.2° |
| C5 | C8 | H31 | 111.2° | 110.3° |
| C5 | C8 | H32 | 111.2° | 110.3° |
| C7 | C6 | H29 | 119.7° | 119.9° |
| C6 | C7 | H30 | 120.5° | 120.0° |
| C8 | C9 | C10 | 103.7° | 102.3° |
| C8 | C9 | N11 | 113.9° | 110.8° |
| C9 | C8 | H31 | 111.1° | 110.3° |
| C9 | C8 | H32 | 111.1° | 110.3° |
| C8 | C9 | H33 | 108.3° | 110.8° |
| C10 | C9 | N11 | 113.1° | 110.9° |
| C9 | C10 | H35 | 111.2° | 110.3° |
| C9 | C10 | H34 | 111.2° | 110.3° |
| C10 | C9 | H33 | 108.3° | 110.9° |
| C9 | N11 | C12 | 122.0° | 120.0° |
| N11 | C9 | H33 | 109.3° | 110.8° |
| C9 | N11 | H36 | 106.2° | 120.0° |
| N11 | C12 | N13 | 116.3° | 119.2° |
| N11 | C12 | N20 | 117.0° | 119.2° |
| C12 | N11 | H36 | 106.3° | 120.0° |
| N13 | C12 | N20 | 126.7° | 121.6° |
| C12 | N13 | C14 | 115.6° | 120.7° |
| C12 | N20 | C19 | 114.2° | 120.7° |
| N13 | C14 | C15 | 124.9° | 119.0° |
| N13 | C14 | H37 | 117.5° | 120.5° |
| C14 | C15 | C16 | 134.1° | 132.2° |
| C14 | C15 | C19 | 113.2° | 118.9° |
| C15 | C14 | H37 | 117.5° | 120.5° |
| C16 | C15 | C19 | 112.7° | 108.9° |
| C15 | C16 | N17 | 100.6° | 107.6° |
| C15 | C16 | H39 | 111.6° | 109.8° |
| C15 | C16 | H38 | 111.7° | 109.8° |
| C15 | C19 | C18 | 109.3° | 108.8° |
| C15 | C19 | N20 | 125.4° | 119.1° |
| C16 | N17 | C18 | 113.3° | 106.9° |
| C16 | N17 | S21 | 121.6° | 126.5° |
| N17 | C16 | H39 | 111.7° | 109.8° |
| N17 | C16 | H38 | 111.7° | 109.8° |
| C18 | N17 | S21 | 121.9° | 126.5° |
| N17 | C18 | C19 | 102.9° | 107.7° |
| N17 | C18 | H41 | 111.1° | 109.9° |
| N17 | C18 | H40 | 111.1° | 109.8° |
| N17 | S21 | C22 | 109.5° | 104.4° |
| N17 | S21 | O26 | 108.2° | 104.3° |
| N17 | S21 | O27 | 106.9° | 104.3° |
| C18 | C19 | N20 | 125.3° | 132.0° |
| C19 | C18 | H41 | 111.1° | 109.8° |
| C19 | C18 | H40 | 111.1° | 109.8° |
| C22 | S21 | O26 | 97.8° | 110.5° |
| C22 | S21 | O27 | 116.1° | 110.6° |
| S21 | C22 | C23 | 115.8° | 113.8° |
| S21 | C22 | C25 | 119.7° | 113.8° |
| S21 | C22 | H42 | 109.7° | 113.1° |
| O26 | S21 | O27 | 117.9° | 121.0° |
| C23 | C22 | C25 | 84.0° | 85.8° |
| C22 | C23 | O24 | 92.2° | 85.6° |
| C23 | C22 | H42 | 113.0° | 113.8° |
| C22 | C23 | H44 | 113.6° | 113.9° |
| C22 | C23 | H43 | 113.6° | 113.9° |
| C22 | C25 | O24 | 91.4° | 85.5° |
| C25 | C22 | H42 | 112.7° | 113.8° |
| C22 | C25 | H45 | 113.8° | 113.8° |
| C22 | C25 | H46 | 113.8° | 113.9° |
| C23 | O24 | C25 | 91.0° | 93.3° |
| O24 | C23 | H44 | 113.6° | 113.9° |
| O24 | C23 | H43 | 113.6° | 113.8° |
| O24 | C25 | H45 | 113.8° | 113.8° |
| O24 | C25 | H46 | 113.8° | 114.0° |
| H35 | C10 | H34 | 109.5° | 110.3° |
| H39 | C16 | H38 | 109.5° | 109.8° |
| H41 | C18 | H40 | 109.5° | 109.8° |
| H44 | C23 | H43 | 109.4° | 113.1° |
| H45 | C25 | H46 | 109.5° | 113.1° |
| H31 | C8 | H32 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 178.7° | 180.0° |
| CL1 | C2 | C3 | C4 | 178.7° | 180.0° |
| CL1 | C2 | C7 | C6 | 177.1° | 180.0° |
| CL1 | C2 | C3 | H28 | 1.3° | 0.0° |
| CL1 | C2 | C7 | H30 | 2.9° | 0.0° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | C10 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 1.7° | 0.0° |
| C3 | C2 | C7 | H30 | 178.3° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 2.3° | 0.0° |
| C2 | C7 | C6 | H30 | 180.0° | 180.0° |
| C7 | C2 | C3 | H28 | 180.0° | 180.0° |
| C2 | C7 | C6 | H29 | 177.7° | 179.9° |
| C3 | C4 | C5 | C10 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C3 | C4 | C10 | C9 | 160.5° | 162.8° |
| C3 | C4 | C10 | H35 | 80.7° | 78.3° |
| C3 | C4 | C10 | H34 | 41.6° | 43.8° |
| C4 | C5 | C6 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C8 | C9 | 19.4° | 17.2° |
| C5 | C4 | C10 | C9 | 20.4° | 17.2° |
| C5 | C4 | C10 | H35 | 98.5° | 101.7° |
| C5 | C4 | C10 | H34 | 139.3° | 136.2° |
| C5 | C4 | C3 | H28 | 179.0° | 180.0° |
| C4 | C5 | C6 | H29 | 178.7° | 179.9° |
| C4 | C5 | C8 | H31 | 138.3° | 136.2° |
| C4 | C5 | C8 | H32 | 99.5° | 101.8° |
| C10 | C4 | C5 | C6 | 179.5° | 180.0° |
| C10 | C4 | C5 | C8 | 0.7° | 0.0° |
| C4 | C10 | C9 | C8 | 31.4° | 26.4° |
| C4 | C10 | C9 | H35 | 118.9° | 119.0° |
| C4 | C10 | C9 | H34 | 118.9° | 118.9° |
| C4 | C10 | C9 | N11 | 155.3° | 144.6° |
| C4 | C10 | H35 | H34 | 123.2° | 122.1° |
| C10 | C4 | C3 | H28 | 0.0° | 0.0° |
| C4 | C10 | C9 | H33 | 83.5° | 91.8° |
| C5 | C6 | C7 | H29 | 180.0° | 179.9° |
| C6 | C5 | C8 | C9 | 160.3° | 162.8° |
| C5 | C6 | C7 | H30 | 177.7° | 180.0° |
| C6 | C5 | C8 | H31 | 41.5° | 43.9° |
| C6 | C5 | C8 | H32 | 80.8° | 78.2° |
| C8 | C5 | C6 | C7 | 178.4° | 180.0° |
| C5 | C8 | C9 | H31 | 118.9° | 118.9° |
| C5 | C8 | C9 | H32 | 118.9° | 119.0° |
| C5 | C8 | C9 | C10 | 31.0° | 26.4° |
| C5 | C8 | C9 | N11 | 154.3° | 144.6° |
| C8 | C5 | C6 | H29 | 1.6° | 0.1° |
| C5 | C8 | H31 | H32 | 123.2° | 122.1° |
| C5 | C8 | C9 | H33 | 83.9° | 91.9° |
| C8 | C9 | C10 | N11 | 123.9° | 118.2° |
| C8 | C9 | C10 | H33 | 114.9° | 118.2° |
| C8 | C9 | N11 | H33 | 121.3° | 123.5° |
| C8 | C9 | N11 | C12 | 78.9° | 154.9° |
| C8 | C9 | C10 | H35 | 87.5° | 92.6° |
| C8 | C9 | C10 | H34 | 150.3° | 145.3° |
| C9 | C8 | H31 | H32 | 123.2° | 122.1° |
| C8 | C9 | N11 | H36 | 42.9° | 25.0° |
| C10 | C9 | N11 | H33 | 120.7° | 123.6° |
| C10 | C9 | N11 | C12 | 163.1° | 92.2° |
| C9 | C10 | H35 | H34 | 123.2° | 122.1° |
| C10 | C9 | C8 | H31 | 149.9° | 145.3° |
| C10 | C9 | C8 | H32 | 87.9° | 92.6° |
| C10 | C9 | N11 | H36 | 75.1° | 87.9° |
| C9 | N11 | C12 | H36 | 121.8° | 179.9° |
| C9 | N11 | C12 | N13 | 179.3° | 0.1° |
| C9 | N11 | C12 | N20 | 0.1° | 179.9° |
| N11 | C9 | C10 | H35 | 36.4° | 25.6° |
| N11 | C9 | C10 | H34 | 85.9° | 96.5° |
| N11 | C9 | C8 | H31 | 86.8° | 96.5° |
| N11 | C9 | C8 | H32 | 35.4° | 25.6° |
| N11 | C12 | N13 | N20 | 179.4° | 179.9° |
| N11 | C12 | N13 | C14 | 179.3° | 180.0° |
| N11 | C12 | N20 | C19 | 179.2° | 179.9° |
| C12 | N11 | C9 | H33 | 42.4° | 31.5° |
| C12 | N13 | C14 | C15 | 0.6° | 0.2° |
| N13 | C12 | N20 | C19 | 0.2° | 0.2° |
| N13 | C12 | N11 | H36 | 58.9° | 180.0° |
| C12 | N13 | C14 | H37 | 179.4° | 179.9° |
| N20 | C12 | N13 | C14 | 0.1° | 0.1° |
| C12 | N20 | C19 | C15 | 0.9° | 0.1° |
| C12 | N20 | C19 | C18 | 179.9° | 180.0° |
| N20 | C12 | N11 | H36 | 121.6° | 0.1° |
| N13 | C14 | C15 | H37 | 180.0° | 179.9° |
| N13 | C14 | C15 | C16 | 179.7° | 180.0° |
| N13 | C14 | C15 | C19 | 1.2° | 0.3° |
| C14 | C15 | C16 | C19 | 178.6° | 179.7° |
| C14 | C15 | C16 | N17 | 174.5° | 179.7° |
| C14 | C15 | C19 | C18 | 179.6° | 179.8° |
| C14 | C15 | C19 | N20 | 1.3° | 0.2° |
| C14 | C15 | C16 | H39 | 55.9° | 60.2° |
| C14 | C15 | C16 | H38 | 67.0° | 60.7° |
| C15 | C16 | N17 | H39 | 118.5° | 119.5° |
| C15 | C16 | N17 | H38 | 118.6° | 119.6° |
| C15 | C16 | N17 | C18 | 11.1° | 0.0° |
| C15 | C16 | N17 | S21 | 171.4° | 180.0° |
| C16 | C15 | C19 | C18 | 0.7° | 0.0° |
| C16 | C15 | C19 | N20 | 179.8° | 180.0° |
| C15 | C16 | H39 | H38 | 124.2° | 120.9° |
| C16 | C15 | C14 | H37 | 0.3° | 0.0° |
| C19 | C15 | C16 | N17 | 7.0° | 0.0° |
| C15 | C19 | C18 | N17 | 6.0° | 0.0° |
| C15 | C19 | C18 | N20 | 179.1° | 180.0° |
| C19 | C15 | C16 | H39 | 125.5° | 119.5° |
| C19 | C15 | C16 | H38 | 111.6° | 119.6° |
| C15 | C19 | C18 | H41 | 124.9° | 119.6° |
| C15 | C19 | C18 | H40 | 113.0° | 119.6° |
| C19 | C15 | C14 | H37 | 178.8° | 179.7° |
| C16 | N17 | C18 | S21 | 160.2° | 180.0° |
| C16 | N17 | C18 | C19 | 11.0° | 0.0° |
| C16 | N17 | S21 | C22 | 76.8° | 90.0° |
| C16 | N17 | S21 | O26 | 177.6° | 26.1° |
| C16 | N17 | S21 | O27 | 49.7° | 153.9° |
| N17 | C16 | H39 | H38 | 124.2° | 120.9° |
| C16 | N17 | C18 | H41 | 129.9° | 119.5° |
| C16 | N17 | C18 | H40 | 108.0° | 119.6° |
| N17 | C18 | C19 | H41 | 118.9° | 119.6° |
| N17 | C18 | C19 | H40 | 119.0° | 119.6° |
| N17 | C18 | C19 | N20 | 173.2° | 180.0° |
| C18 | N17 | S21 | C22 | 81.8° | 90.0° |
| C18 | N17 | S21 | O26 | 23.8° | 153.9° |
| C18 | N17 | S21 | O27 | 151.7° | 26.1° |
| C18 | N17 | C16 | H39 | 129.6° | 119.6° |
| C18 | N17 | C16 | H38 | 107.5° | 119.5° |
| N17 | C18 | H41 | H40 | 123.1° | 120.9° |
| S21 | N17 | C18 | C19 | 171.2° | 180.0° |
| N17 | S21 | C22 | O26 | 112.6° | 111.6° |
| N17 | S21 | C22 | O27 | 121.1° | 111.6° |
| N17 | S21 | O26 | O27 | 121.3° | 116.7° |
| N17 | S21 | C22 | C23 | 68.2° | 180.0° |
| N17 | S21 | C22 | C25 | 166.3° | 83.8° |
| S21 | N17 | C16 | H39 | 70.1° | 60.4° |
| S21 | N17 | C16 | H38 | 52.8° | 60.5° |
| S21 | N17 | C18 | H41 | 69.9° | 60.5° |
| S21 | N17 | C18 | H40 | 52.3° | 60.4° |
| N17 | S21 | C22 | H42 | 61.2° | 48.1° |
| C19 | C18 | H41 | H40 | 123.0° | 120.8° |
| N20 | C19 | C18 | H41 | 54.2° | 60.5° |
| N20 | C19 | C18 | H40 | 67.9° | 60.4° |
| C22 | S21 | O26 | O27 | 125.1° | 131.6° |
| S21 | C22 | C23 | C25 | 120.2° | 114.2° |
| S21 | C22 | C23 | H42 | 127.7° | 131.6° |
| S21 | C22 | C25 | H42 | 131.2° | 131.6° |
| S21 | C22 | C23 | O24 | 111.5° | 136.8° |
| S21 | C22 | C25 | O24 | 107.7° | 136.8° |
| S21 | C22 | C23 | H44 | 5.5° | 22.6° |
| S21 | C22 | C23 | H43 | 131.5° | 109.1° |
| S21 | C22 | C25 | H45 | 135.5° | 109.1° |
| S21 | C22 | C25 | H46 | 9.1° | 22.6° |
| O26 | S21 | C22 | C23 | 179.3° | 68.4° |
| O26 | S21 | C22 | C25 | 81.1° | 164.6° |
| O26 | S21 | C22 | H42 | 51.4° | 63.5° |
| O27 | S21 | C22 | C23 | 52.9° | 68.4° |
| O27 | S21 | C22 | C25 | 45.3° | 27.8° |
| O27 | S21 | C22 | H42 | 177.8° | 159.7° |
| C23 | C22 | C25 | H42 | 112.4° | 114.2° |
| C22 | C23 | O24 | H44 | 117.0° | 114.2° |
| C22 | C23 | O24 | H43 | 117.0° | 114.2° |
| C23 | C22 | C25 | O24 | 8.7° | 22.6° |
| C22 | C23 | H44 | H43 | 128.1° | 132.1° |
| C23 | C22 | C25 | H45 | 108.2° | 136.7° |
| C23 | C22 | C25 | H46 | 125.5° | 91.7° |
| C22 | C25 | O24 | H45 | 116.9° | 114.1° |
| C22 | C25 | O24 | H46 | 116.8° | 114.2° |
| C25 | C22 | C23 | H44 | 125.7° | 91.6° |
| C25 | C22 | C23 | H43 | 108.3° | 136.7° |
| C22 | C25 | H45 | H46 | 128.6° | 132.0° |
| O24 | C23 | C22 | H42 | 120.8° | 91.6° |
| O24 | C23 | H44 | H43 | 128.1° | 132.0° |
| C23 | O24 | C25 | H45 | 107.7° | 138.3° |
| C23 | O24 | C25 | H46 | 126.0° | 90.0° |
| O24 | C25 | C22 | H42 | 121.1° | 91.6° |
| C25 | O24 | C23 | H44 | 126.3° | 90.0° |
| C25 | O24 | C23 | H43 | 107.8° | 138.4° |
| O24 | C25 | H45 | H46 | 128.6° | 132.2° |
| H35 | C10 | C9 | H33 | 157.6° | 149.2° |
| H34 | C10 | C9 | H33 | 35.4° | 27.1° |
| H42 | C22 | C23 | H44 | 122.2° | 154.2° |
| H42 | C22 | C23 | H43 | 3.8° | 22.5° |
| H42 | C22 | C25 | H45 | 4.3° | 22.5° |
| H42 | C22 | C25 | H46 | 122.1° | 154.1° |
| H29 | C6 | C7 | H30 | 2.3° | 0.1° |
| H31 | C8 | C9 | H33 | 35.0° | 27.1° |
| H32 | C8 | C9 | H33 | 157.2° | 149.1° |
| H33 | C9 | N11 | H36 | 164.2° | 148.5° |
