Y1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| N1 | C4 | sing | 1.35Å | 1.40Å | |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | N8 | sing | 1.34Å | 1.44Å | |
| C4 | O9 | doub | 1.22Å | 1.25Å | |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | CL11 | sing | 1.74Å | 1.73Å | |
| C6 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | CL13 | sing | 1.74Å | 1.72Å | |
| C7 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C15 | sing | 1.37Å | 1.40Å | Aromatic |
| N8 | C16 | sing | 1.46Å | 1.48Å | |
| N8 | C14 | sing | 1.39Å | 1.42Å | |
| C10 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | N18 | sing | 1.33Å | 1.38Å | Aromatic |
| C15 | N19 | doub | 1.33Å | 1.37Å | Aromatic |
| N18 | C20 | doub | 1.33Å | 1.41Å | Aromatic |
| N19 | C20 | sing | 1.32Å | 1.40Å | Aromatic |
| C20 | N21 | sing | 1.38Å | 1.39Å | |
| N21 | C22 | sing | 1.46Å | 1.44Å | |
| C22 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | C24 | sing | 1.51Å | 1.50Å | |
| C23 | O25 | sing | 1.43Å | 1.41Å | |
| C24 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.08Å | 1.08Å | |
| C27 | H46 | sing | 1.08Å | 1.08Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| N21 | H40 | sing | 0.97Å | 1.00Å | |
| O25 | H44 | sing | 0.97Å | 0.95Å | |
| C29 | H48 | sing | 1.08Å | 1.08Å | |
| C30 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 116.0° | 120.5° |
| C2 | N1 | C4 | 117.1° | 120.5° |
| N1 | C2 | C5 | 120.2° | 120.1° |
| N1 | C2 | C6 | 121.2° | 120.1° |
| C3 | N1 | C4 | 126.9° | 119.1° |
| N1 | C3 | C7 | 111.0° | 116.7° |
| N1 | C3 | H31 | 109.1° | 108.0° |
| N1 | C3 | H32 | 109.1° | 108.0° |
| N1 | C4 | N8 | 117.1° | 123.2° |
| N1 | C4 | O9 | 122.6° | 118.4° |
| C5 | C2 | C6 | 118.6° | 119.8° |
| C2 | C5 | C10 | 121.9° | 119.9° |
| C2 | C5 | CL11 | 117.3° | 120.0° |
| C2 | C6 | C12 | 122.0° | 119.9° |
| C2 | C6 | CL13 | 117.9° | 120.1° |
| C3 | C7 | C14 | 123.2° | 118.2° |
| C3 | C7 | C15 | 119.9° | 122.2° |
| C7 | C3 | H31 | 109.1° | 108.0° |
| C7 | C3 | H32 | 109.1° | 108.0° |
| N8 | C4 | O9 | 120.4° | 118.4° |
| C4 | N8 | C16 | 117.1° | 118.5° |
| C4 | N8 | C14 | 121.4° | 123.0° |
| C10 | C5 | CL11 | 120.7° | 120.0° |
| C5 | C10 | C17 | 118.7° | 120.1° |
| C5 | C10 | H33 | 120.6° | 119.9° |
| C12 | C6 | CL13 | 120.1° | 120.1° |
| C6 | C12 | C17 | 118.8° | 120.1° |
| C6 | C12 | H34 | 120.6° | 119.9° |
| C14 | C7 | C15 | 116.8° | 119.6° |
| C7 | C14 | N8 | 120.4° | 119.8° |
| C7 | C14 | N18 | 122.1° | 118.6° |
| C7 | C15 | N19 | 125.4° | 118.6° |
| C7 | C15 | H35 | 117.3° | 120.7° |
| C16 | N8 | C14 | 121.4° | 118.5° |
| N8 | C16 | H38 | 109.5° | 109.4° |
| N8 | C16 | H36 | 109.5° | 109.5° |
| N8 | C16 | H37 | 109.5° | 109.5° |
| N8 | C14 | N18 | 117.5° | 121.5° |
| C10 | C17 | C12 | 119.9° | 120.1° |
| C17 | C10 | H33 | 120.7° | 120.0° |
| C10 | C17 | H39 | 120.0° | 120.0° |
| C12 | C17 | H39 | 120.0° | 119.9° |
| C17 | C12 | H34 | 120.6° | 120.0° |
| C14 | N18 | C20 | 115.2° | 120.3° |
| C15 | N19 | C20 | 113.1° | 120.8° |
| N19 | C15 | H35 | 117.3° | 120.7° |
| N18 | C20 | N19 | 127.2° | 122.1° |
| N18 | C20 | N21 | 115.4° | 118.9° |
| N19 | C20 | N21 | 117.4° | 119.0° |
| C20 | N21 | C22 | 121.2° | 120.0° |
| C20 | N21 | H40 | 106.5° | 120.0° |
| N21 | C22 | C23 | 101.9° | 109.5° |
| N21 | C22 | H42 | 111.3° | 109.5° |
| N21 | C22 | H41 | 111.3° | 109.4° |
| C22 | N21 | H40 | 106.4° | 120.0° |
| C22 | C23 | C24 | 107.6° | 109.5° |
| C22 | C23 | O25 | 110.0° | 109.5° |
| C23 | C22 | H42 | 111.3° | 109.5° |
| C23 | C22 | H41 | 111.3° | 109.5° |
| C22 | C23 | H43 | 107.9° | 109.5° |
| C24 | C23 | O25 | 112.9° | 109.5° |
| C23 | C24 | C26 | 119.0° | 120.0° |
| C23 | C24 | C30 | 119.2° | 120.0° |
| C24 | C23 | H43 | 108.6° | 109.5° |
| O25 | C23 | H43 | 109.7° | 109.5° |
| C23 | O25 | H44 | 109.5° | 114.0° |
| C26 | C24 | C30 | 121.7° | 120.0° |
| C24 | C26 | C29 | 118.3° | 120.0° |
| C24 | C26 | H45 | 120.8° | 120.0° |
| C24 | C30 | C28 | 120.4° | 120.0° |
| C24 | C30 | H49 | 119.8° | 120.1° |
| C26 | C29 | C27 | 120.9° | 120.1° |
| C29 | C26 | H45 | 120.8° | 120.0° |
| C26 | C29 | H48 | 119.6° | 120.0° |
| C28 | C27 | C29 | 120.3° | 119.9° |
| C27 | C28 | C30 | 118.4° | 120.1° |
| C28 | C27 | H46 | 119.9° | 120.1° |
| C27 | C28 | H47 | 120.8° | 119.9° |
| C29 | C27 | H46 | 119.9° | 120.0° |
| C27 | C29 | H48 | 119.5° | 119.9° |
| C30 | C28 | H47 | 120.8° | 120.0° |
| C28 | C30 | H49 | 119.8° | 120.0° |
| H38 | C16 | H36 | 109.5° | 109.5° |
| H38 | C16 | H37 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.4° | 109.5° |
| H42 | C22 | H41 | 109.4° | 109.5° |
| H31 | C3 | H32 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C4 | 177.9° | 179.9° |
| N1 | C2 | C5 | C6 | 179.8° | 179.5° |
| C2 | N1 | C3 | C7 | 174.9° | 180.0° |
| C2 | N1 | C4 | N8 | 176.6° | 179.9° |
| C2 | N1 | C4 | O9 | 2.9° | 0.1° |
| N1 | C2 | C5 | C10 | 179.8° | 180.0° |
| N1 | C2 | C5 | CL11 | 0.5° | 0.1° |
| N1 | C2 | C6 | C12 | 179.7° | 179.7° |
| N1 | C2 | C6 | CL13 | 0.2° | 0.0° |
| C2 | N1 | C3 | H31 | 64.9° | 58.1° |
| C2 | N1 | C3 | H32 | 54.7° | 58.2° |
| C3 | N1 | C2 | C5 | 94.1° | 90.0° |
| C3 | N1 | C2 | C6 | 85.7° | 89.5° |
| N1 | C3 | C7 | H31 | 120.2° | 121.9° |
| N1 | C3 | C7 | H32 | 120.2° | 121.8° |
| C3 | N1 | C4 | N8 | 1.3° | 0.2° |
| C3 | N1 | C4 | O9 | 179.2° | 180.0° |
| N1 | C3 | C7 | C14 | 2.3° | 0.0° |
| N1 | C3 | C7 | C15 | 179.8° | 180.0° |
| N1 | C3 | H31 | H32 | 119.3° | 116.5° |
| C4 | N1 | C2 | C5 | 84.0° | 89.9° |
| C4 | N1 | C2 | C6 | 96.2° | 90.6° |
| C4 | N1 | C3 | C7 | 3.0° | 0.1° |
| N1 | C4 | N8 | O9 | 179.5° | 179.9° |
| N1 | C4 | N8 | C16 | 179.7° | 180.0° |
| N1 | C4 | N8 | C14 | 1.4° | 0.1° |
| C4 | N1 | C3 | H31 | 117.2° | 121.8° |
| C4 | N1 | C3 | H32 | 123.2° | 121.9° |
| C2 | C5 | C10 | CL11 | 179.3° | 179.9° |
| C5 | C2 | C6 | C12 | 0.1° | 0.8° |
| C5 | C2 | C6 | CL13 | 179.6° | 179.6° |
| C2 | C5 | C10 | C17 | 0.0° | 0.1° |
| C2 | C5 | C10 | H33 | 180.0° | 179.7° |
| C6 | C2 | C5 | C10 | 0.0° | 0.5° |
| C6 | C2 | C5 | CL11 | 179.3° | 179.5° |
| C2 | C6 | C12 | CL13 | 179.5° | 179.7° |
| C2 | C6 | C12 | C17 | 0.2° | 0.6° |
| C2 | C6 | C12 | H34 | 179.9° | 180.0° |
| C3 | C7 | C14 | C15 | 178.0° | 180.0° |
| C3 | C7 | C14 | N8 | 0.1° | 0.0° |
| C3 | C7 | C14 | N18 | 178.6° | 180.0° |
| C3 | C7 | C15 | N19 | 177.7° | 180.0° |
| C3 | C7 | C15 | H35 | 2.4° | 0.3° |
| C7 | C3 | H31 | H32 | 119.3° | 116.5° |
| C4 | N8 | C14 | C7 | 2.0° | 0.0° |
| C4 | N8 | C16 | C14 | 178.9° | 179.9° |
| C4 | N8 | C14 | N18 | 179.3° | 179.9° |
| C4 | N8 | C16 | H38 | 180.0° | 0.1° |
| C4 | N8 | C16 | H36 | 60.0° | 119.9° |
| C4 | N8 | C16 | H37 | 60.0° | 120.1° |
| O9 | C4 | N8 | C16 | 0.8° | 0.1° |
| O9 | C4 | N8 | C14 | 178.1° | 180.0° |
| C5 | C10 | C17 | H33 | 180.0° | 179.7° |
| C5 | C10 | C17 | C12 | 0.1° | 0.3° |
| C5 | C10 | C17 | H39 | 179.9° | 179.7° |
| CL11 | C5 | C10 | C17 | 179.3° | 180.0° |
| CL11 | C5 | C10 | H33 | 0.7° | 0.3° |
| C6 | C12 | C17 | C10 | 0.2° | 0.0° |
| C6 | C12 | C17 | H34 | 180.0° | 179.4° |
| C6 | C12 | C17 | H39 | 179.8° | 179.9° |
| CL13 | C6 | C12 | C17 | 179.7° | 179.8° |
| CL13 | C6 | C12 | H34 | 0.3° | 0.4° |
| C7 | C14 | N8 | C16 | 179.2° | 179.9° |
| C7 | C14 | N8 | N18 | 178.7° | 180.0° |
| C14 | C7 | C15 | N19 | 0.4° | 0.1° |
| C7 | C14 | N18 | C20 | 0.8° | 0.0° |
| C14 | C7 | C15 | H35 | 179.6° | 179.7° |
| C14 | C7 | C3 | H31 | 117.9° | 121.9° |
| C14 | C7 | C3 | H32 | 122.5° | 121.8° |
| C15 | C7 | C14 | N8 | 178.0° | 180.0° |
| C15 | C7 | C14 | N18 | 0.7° | 0.0° |
| C7 | C15 | N19 | H35 | 180.0° | 179.6° |
| C7 | C15 | N19 | C20 | 1.1° | 0.1° |
| C15 | C7 | C3 | H31 | 60.0° | 58.2° |
| C15 | C7 | C3 | H32 | 59.6° | 58.2° |
| C16 | N8 | C14 | N18 | 0.4° | 0.0° |
| N8 | C16 | H38 | H36 | 120.1° | 120.0° |
| N8 | C16 | H38 | H37 | 120.0° | 120.0° |
| N8 | C16 | H36 | H37 | 120.0° | 120.0° |
| N8 | C14 | N18 | C20 | 177.9° | 180.0° |
| C14 | N8 | C16 | H38 | 1.1° | 180.0° |
| C14 | N8 | C16 | H36 | 118.9° | 60.0° |
| C14 | N8 | C16 | H37 | 121.1° | 60.1° |
| C10 | C17 | C12 | H39 | 180.0° | 180.0° |
| C10 | C17 | C12 | H34 | 179.8° | 179.4° |
| C12 | C17 | C10 | H33 | 179.9° | 179.9° |
| C14 | N18 | C20 | N19 | 0.0° | 0.1° |
| C14 | N18 | C20 | N21 | 179.8° | 180.0° |
| C15 | N19 | C20 | N18 | 0.9° | 0.1° |
| C15 | N19 | C20 | N21 | 178.9° | 179.9° |
| N18 | C20 | N19 | N21 | 179.8° | 179.9° |
| N18 | C20 | N21 | C22 | 0.7° | 180.0° |
| N18 | C20 | N21 | H40 | 120.9° | 0.0° |
| N19 | C20 | N21 | C22 | 179.2° | 0.1° |
| C20 | N19 | C15 | H35 | 178.9° | 179.7° |
| N19 | C20 | N21 | H40 | 59.2° | 180.0° |
| C20 | N21 | C22 | H40 | 121.6° | 179.9° |
| C20 | N21 | C22 | C23 | 171.5° | 180.0° |
| C20 | N21 | C22 | H42 | 52.7° | 60.0° |
| C20 | N21 | C22 | H41 | 69.7° | 60.0° |
| N21 | C22 | C23 | H42 | 118.8° | 120.0° |
| N21 | C22 | C23 | H41 | 118.8° | 120.0° |
| N21 | C22 | C23 | C24 | 176.7° | 180.0° |
| N21 | C22 | C23 | O25 | 60.0° | 60.0° |
| N21 | C22 | H42 | H41 | 123.5° | 120.0° |
| N21 | C22 | C23 | H43 | 59.7° | 60.0° |
| C22 | C23 | C24 | O25 | 121.6° | 120.0° |
| C22 | C23 | C24 | H43 | 116.5° | 120.0° |
| C22 | C23 | O25 | H43 | 118.6° | 120.0° |
| C22 | C23 | C24 | C26 | 74.4° | 95.0° |
| C22 | C23 | C24 | C30 | 109.1° | 84.7° |
| C23 | C22 | H42 | H41 | 123.5° | 120.0° |
| C23 | C22 | N21 | H40 | 66.9° | 0.1° |
| C22 | C23 | O25 | H44 | 180.0° | 60.0° |
| C24 | C23 | O25 | H43 | 121.3° | 120.0° |
| C23 | C24 | C26 | C30 | 176.4° | 179.7° |
| C23 | C24 | C26 | C29 | 175.3° | 180.0° |
| C23 | C24 | C30 | C28 | 175.7° | 180.0° |
| C24 | C23 | C22 | H42 | 57.9° | 60.0° |
| C24 | C23 | C22 | H41 | 64.5° | 60.0° |
| C23 | C24 | C26 | H45 | 4.7° | 0.0° |
| C24 | C23 | O25 | H44 | 59.8° | 60.0° |
| C23 | C24 | C30 | H49 | 4.3° | 0.0° |
| O25 | C23 | C24 | C26 | 164.0° | 145.0° |
| O25 | C23 | C24 | C30 | 12.5° | 35.3° |
| O25 | C23 | C22 | H42 | 178.8° | 60.0° |
| O25 | C23 | C22 | H41 | 58.8° | 180.0° |
| C24 | C26 | C29 | H45 | 180.0° | 179.9° |
| C24 | C26 | C29 | C27 | 0.7° | 0.0° |
| C26 | C24 | C30 | C28 | 0.7° | 0.3° |
| C26 | C24 | C23 | H43 | 42.1° | 25.0° |
| C24 | C26 | C29 | H48 | 179.4° | 180.0° |
| C26 | C24 | C30 | H49 | 179.3° | 179.7° |
| C30 | C24 | C26 | C29 | 1.1° | 0.3° |
| C24 | C30 | C28 | C27 | 0.2° | 0.0° |
| C24 | C30 | C28 | H49 | 180.0° | 180.0° |
| C30 | C24 | C23 | H43 | 134.4° | 155.3° |
| C30 | C24 | C26 | H45 | 178.9° | 179.8° |
| C24 | C30 | C28 | H47 | 179.8° | 179.8° |
| C26 | C29 | C27 | C28 | 0.2° | 0.2° |
| C26 | C29 | C27 | H48 | 180.0° | 180.0° |
| C26 | C29 | C27 | H46 | 179.8° | 180.0° |
| C28 | C27 | C29 | H46 | 180.0° | 179.8° |
| C27 | C28 | C30 | H47 | 180.0° | 179.8° |
| C28 | C27 | C29 | H48 | 179.8° | 179.8° |
| C27 | C28 | C30 | H49 | 179.8° | 180.0° |
| C29 | C27 | C28 | C30 | 0.6° | 0.2° |
| C27 | C29 | C26 | H45 | 179.4° | 180.0° |
| C29 | C27 | C28 | H47 | 179.4° | 180.0° |
| C30 | C28 | C27 | H46 | 179.3° | 180.0° |
| H33 | C10 | C17 | H39 | 0.1° | 0.1° |
| H38 | C16 | H36 | H37 | 120.0° | 120.0° |
| H39 | C17 | C12 | H34 | 0.2° | 0.5° |
| H42 | C22 | C23 | H43 | 59.1° | 180.0° |
| H42 | C22 | N21 | H40 | 174.3° | 120.0° |
| H41 | C22 | C23 | H43 | 178.5° | 60.0° |
| H41 | C22 | N21 | H40 | 51.9° | 120.0° |
| H43 | C23 | O25 | H44 | 61.4° | 180.0° |
| H45 | C26 | C29 | H48 | 0.6° | 0.0° |
| H46 | C27 | C28 | H47 | 0.6° | 0.2° |
| H46 | C27 | C29 | H48 | 0.3° | 0.0° |
| H47 | C28 | C30 | H49 | 0.2° | 0.2° |
