YFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| N8 | C9 | sing | 1.47Å | 1.57Å | |
| C7 | C6 | sing | 1.53Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C9 | C4 | sing | 1.53Å | 1.53Å | |
| C9 | C15 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C15 | N16 | sing | 1.35Å | 1.35Å | |
| C15 | O14 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| N16 | C22 | sing | 1.40Å | 1.42Å | |
| C3 | C1 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | C17 | sing | 1.48Å | 1.47Å | |
| C24 | O19 | sing | 1.36Å | 1.37Å | |
| O13 | C17 | sing | 1.35Å | 1.37Å | Aromatic |
| O13 | C12 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | C10 | doub | 1.36Å | 1.35Å | Aromatic |
| O19 | C18 | sing | 1.43Å | 1.42Å | |
| C12 | N11 | doub | 1.30Å | 1.28Å | Aromatic |
| C10 | N11 | sing | 1.34Å | 1.38Å | Aromatic |
| C18 | H45 | sing | 1.09Å | 1.10Å | |
| C18 | H46 | sing | 1.09Å | 1.10Å | |
| C18 | H47 | sing | 1.09Å | 1.10Å | |
| C20 | H48 | sing | 1.08Å | 1.08Å | |
| C21 | H49 | sing | 1.08Å | 1.08Å | |
| C23 | H50 | sing | 1.08Å | 1.08Å | |
| C12 | H43 | sing | 1.08Å | 1.08Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | H33 | sing | 1.09Å | 1.10Å | |
| C5 | H34 | sing | 1.09Å | 1.10Å | |
| C5 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H36 | sing | 1.09Å | 1.10Å | |
| C6 | H37 | sing | 1.09Å | 1.10Å | |
| C7 | H38 | sing | 1.09Å | 1.10Å | |
| C7 | H39 | sing | 1.09Å | 1.10Å | |
| N8 | H40 | sing | 1.01Å | 1.00Å | |
| C9 | H41 | sing | 1.09Å | 1.10Å | |
| C10 | H42 | sing | 1.08Å | 1.08Å | |
| N16 | H44 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | N8 | C9 | 114.5° | 111.2° |
| N8 | C7 | C6 | 111.7° | 109.5° |
| N8 | C7 | H38 | 108.9° | 109.5° |
| N8 | C7 | H39 | 108.9° | 109.5° |
| C7 | N8 | H40 | 108.2° | 111.0° |
| N8 | C9 | C4 | 113.6° | 109.5° |
| N8 | C9 | C15 | 107.8° | 109.5° |
| C9 | N8 | H40 | 108.2° | 111.0° |
| N8 | C9 | H41 | 107.5° | 109.5° |
| C7 | C6 | C5 | 113.5° | 109.2° |
| C7 | C6 | H36 | 108.5° | 109.5° |
| C7 | C6 | H37 | 108.5° | 109.5° |
| C6 | C7 | H38 | 108.9° | 109.4° |
| C6 | C7 | H39 | 108.9° | 109.5° |
| C6 | C5 | C4 | 112.5° | 109.2° |
| C6 | C5 | H34 | 108.7° | 109.5° |
| C6 | C5 | H35 | 108.7° | 109.6° |
| C5 | C6 | H36 | 108.4° | 109.5° |
| C5 | C6 | H37 | 108.5° | 109.6° |
| C4 | C9 | C15 | 111.7° | 109.5° |
| C9 | C4 | C5 | 110.0° | 109.3° |
| C9 | C4 | C3 | 113.9° | 109.5° |
| C9 | C4 | H33 | 106.1° | 109.5° |
| C4 | C9 | H41 | 108.0° | 109.5° |
| C9 | C15 | N16 | 115.5° | 120.0° |
| C9 | C15 | O14 | 120.4° | 120.0° |
| C15 | C9 | H41 | 108.0° | 109.4° |
| C5 | C4 | C3 | 114.0° | 109.5° |
| C5 | C4 | H33 | 106.1° | 109.5° |
| C4 | C5 | H34 | 108.7° | 109.5° |
| C4 | C5 | H35 | 108.7° | 109.5° |
| C4 | C3 | C2 | 112.2° | 109.5° |
| C4 | C3 | C1 | 113.3° | 109.5° |
| C4 | C3 | H32 | 106.9° | 109.5° |
| C3 | C4 | H33 | 105.9° | 109.5° |
| N16 | C15 | O14 | 124.0° | 120.0° |
| C15 | N16 | C22 | 128.7° | 120.0° |
| C15 | N16 | H44 | 115.7° | 120.0° |
| C2 | C3 | C1 | 109.6° | 109.5° |
| C3 | C2 | H29 | 109.5° | 109.4° |
| C3 | C2 | H30 | 109.5° | 109.5° |
| C3 | C2 | H31 | 109.5° | 109.5° |
| C2 | C3 | H32 | 107.2° | 109.4° |
| N16 | C22 | C21 | 118.6° | 119.9° |
| N16 | C22 | C23 | 121.7° | 119.9° |
| C22 | N16 | H44 | 115.6° | 120.0° |
| C3 | C1 | H26 | 109.5° | 109.5° |
| C3 | C1 | H28 | 109.5° | 109.5° |
| C3 | C1 | H27 | 109.5° | 109.5° |
| C1 | C3 | H32 | 107.2° | 109.4° |
| C22 | C21 | C20 | 120.2° | 120.2° |
| C21 | C22 | C23 | 119.6° | 120.2° |
| C22 | C21 | H49 | 119.9° | 119.9° |
| C21 | C20 | C25 | 121.1° | 119.9° |
| C21 | C20 | H48 | 119.4° | 120.0° |
| C20 | C21 | H49 | 119.9° | 119.9° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C22 | C23 | H50 | 120.0° | 120.0° |
| C20 | C25 | C24 | 118.1° | 119.8° |
| C20 | C25 | C17 | 118.6° | 120.1° |
| C25 | C20 | H48 | 119.5° | 120.0° |
| C23 | C24 | C25 | 120.9° | 119.8° |
| C23 | C24 | O19 | 123.4° | 120.1° |
| C24 | C23 | H50 | 119.9° | 120.0° |
| C24 | C25 | C17 | 123.3° | 120.1° |
| C25 | C24 | O19 | 115.7° | 120.1° |
| C25 | C17 | O13 | 117.1° | 126.6° |
| C25 | C17 | C10 | 135.7° | 126.6° |
| C24 | O19 | C18 | 118.7° | 117.0° |
| C17 | O13 | C12 | 104.0° | 107.7° |
| O13 | C17 | C10 | 106.7° | 106.8° |
| O13 | C12 | N11 | 115.1° | 109.1° |
| O13 | C12 | H43 | 122.4° | 125.5° |
| C17 | C10 | N11 | 110.8° | 107.5° |
| C17 | C10 | H42 | 124.6° | 126.2° |
| O19 | C18 | H45 | 109.5° | 109.5° |
| O19 | C18 | H46 | 109.5° | 109.4° |
| O19 | C18 | H47 | 109.5° | 109.5° |
| C12 | N11 | C10 | 103.3° | 108.9° |
| N11 | C12 | H43 | 122.5° | 125.5° |
| N11 | C10 | H42 | 124.6° | 126.2° |
| H45 | C18 | H46 | 109.5° | 109.5° |
| H45 | C18 | H47 | 109.5° | 109.5° |
| H46 | C18 | H47 | 109.4° | 109.5° |
| H26 | C1 | H28 | 109.5° | 109.4° |
| H26 | C1 | H27 | 109.4° | 109.4° |
| H28 | C1 | H27 | 109.5° | 109.5° |
| H29 | C2 | H30 | 109.4° | 109.5° |
| H29 | C2 | H31 | 109.4° | 109.5° |
| H30 | C2 | H31 | 109.5° | 109.5° |
| H34 | C5 | H35 | 109.5° | 109.5° |
| H36 | C6 | H37 | 109.5° | 109.5° |
| H38 | C7 | H39 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | N8 | C9 | H40 | 120.7° | 124.1° |
| N8 | C7 | C6 | H38 | 120.3° | 120.0° |
| N8 | C7 | C6 | H39 | 120.3° | 120.1° |
| N8 | C7 | C6 | C5 | 54.1° | 59.2° |
| C7 | N8 | C9 | C4 | 48.1° | 61.7° |
| C7 | N8 | C9 | C15 | 76.2° | 58.3° |
| N8 | C7 | C6 | H36 | 174.7° | 60.8° |
| N8 | C7 | C6 | H37 | 66.5° | 179.1° |
| N8 | C7 | H38 | H39 | 119.0° | 120.0° |
| C7 | N8 | C9 | H41 | 167.5° | 178.2° |
| C9 | N8 | C7 | C6 | 49.7° | 61.8° |
| N8 | C9 | C4 | C15 | 122.2° | 120.0° |
| N8 | C9 | C4 | H41 | 119.2° | 120.1° |
| N8 | C9 | C15 | H41 | 115.9° | 120.0° |
| N8 | C9 | C4 | C5 | 47.5° | 59.2° |
| N8 | C9 | C4 | C3 | 176.9° | 179.1° |
| N8 | C9 | C15 | N16 | 121.8° | 168.7° |
| N8 | C9 | C15 | O14 | 61.2° | 11.4° |
| N8 | C9 | C4 | H33 | 66.9° | 60.8° |
| C9 | N8 | C7 | H38 | 70.7° | 178.3° |
| C9 | N8 | C7 | H39 | 170.0° | 58.3° |
| C7 | C6 | C5 | H36 | 120.6° | 119.9° |
| C7 | C6 | C5 | H37 | 120.6° | 120.0° |
| C7 | C6 | C5 | C4 | 56.2° | 57.6° |
| C7 | C6 | C5 | H34 | 64.3° | 177.6° |
| C7 | C6 | C5 | H35 | 176.6° | 62.3° |
| C7 | C6 | H36 | H37 | 118.2° | 120.1° |
| C6 | C7 | H38 | H39 | 118.9° | 120.0° |
| C6 | C7 | N8 | H40 | 71.0° | 62.4° |
| C6 | C5 | C4 | C9 | 51.7° | 57.6° |
| C6 | C5 | C4 | H34 | 120.4° | 119.9° |
| C6 | C5 | C4 | H35 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 178.9° | 177.6° |
| C6 | C5 | C4 | H33 | 62.6° | 62.3° |
| C6 | C5 | H34 | H35 | 118.6° | 120.2° |
| C5 | C6 | H36 | H37 | 118.2° | 120.1° |
| C5 | C6 | C7 | H38 | 66.2° | 179.2° |
| C5 | C6 | C7 | H39 | 174.5° | 60.9° |
| C4 | C9 | C15 | H41 | 118.7° | 119.9° |
| C9 | C4 | C5 | C3 | 129.4° | 120.0° |
| C9 | C4 | C5 | H33 | 114.4° | 119.9° |
| C9 | C4 | C3 | H33 | 116.3° | 120.1° |
| C4 | C9 | C15 | N16 | 112.8° | 71.3° |
| C4 | C9 | C15 | O14 | 64.2° | 108.6° |
| C9 | C4 | C3 | C2 | 59.9° | 60.2° |
| C9 | C4 | C3 | C1 | 175.3° | 179.8° |
| C9 | C4 | C3 | H32 | 57.3° | 59.8° |
| C9 | C4 | C5 | H34 | 68.7° | 177.5° |
| C9 | C4 | C5 | H35 | 172.2° | 62.3° |
| C4 | C9 | N8 | H40 | 72.6° | 62.4° |
| C15 | C9 | C4 | C5 | 74.7° | 60.9° |
| C15 | C9 | C4 | C3 | 54.7° | 59.1° |
| C9 | C15 | N16 | O14 | 176.9° | 179.9° |
| C9 | C15 | N16 | C22 | 171.7° | 175.0° |
| C15 | C9 | C4 | H33 | 170.9° | 179.2° |
| C15 | C9 | N8 | H40 | 163.0° | 177.6° |
| C9 | C15 | N16 | H44 | 8.3° | 5.0° |
| C5 | C4 | C3 | H33 | 116.3° | 120.1° |
| C5 | C4 | C3 | C2 | 172.7° | 180.0° |
| C5 | C4 | C3 | C1 | 47.9° | 60.0° |
| C5 | C4 | C3 | H32 | 70.1° | 60.0° |
| C4 | C5 | H34 | H35 | 118.6° | 120.1° |
| C4 | C5 | C6 | H36 | 176.7° | 62.3° |
| C4 | C5 | C6 | H37 | 64.5° | 177.6° |
| C5 | C4 | C9 | H41 | 166.6° | 179.2° |
| C4 | C3 | C2 | C1 | 126.9° | 120.0° |
| C4 | C3 | C2 | H32 | 117.1° | 120.0° |
| C4 | C3 | C1 | H32 | 117.7° | 120.0° |
| C4 | C3 | C1 | H26 | 180.0° | 180.0° |
| C4 | C3 | C1 | H28 | 60.0° | 60.0° |
| C4 | C3 | C1 | H27 | 60.0° | 60.0° |
| C4 | C3 | C2 | H29 | 180.0° | 60.0° |
| C4 | C3 | C2 | H30 | 60.0° | 60.0° |
| C4 | C3 | C2 | H31 | 60.0° | 180.0° |
| C3 | C4 | C5 | H34 | 60.7° | 62.5° |
| C3 | C4 | C5 | H35 | 58.4° | 57.6° |
| C3 | C4 | C9 | H41 | 63.9° | 60.8° |
| C15 | N16 | C22 | H44 | 180.0° | 180.0° |
| C15 | N16 | C22 | C21 | 172.4° | 34.1° |
| C15 | N16 | C22 | C23 | 5.2° | 145.9° |
| N16 | C15 | C9 | H41 | 5.9° | 48.7° |
| O14 | C15 | N16 | C22 | 5.2° | 5.1° |
| O14 | C15 | C9 | H41 | 177.1° | 131.4° |
| O14 | C15 | N16 | H44 | 174.7° | 174.9° |
| C2 | C3 | C1 | H32 | 116.0° | 120.0° |
| C2 | C3 | C1 | H26 | 53.8° | 60.0° |
| C2 | C3 | C1 | H28 | 173.8° | 180.0° |
| C2 | C3 | C1 | H27 | 66.2° | 60.0° |
| C3 | C2 | H29 | H30 | 120.0° | 119.9° |
| C3 | C2 | H29 | H31 | 120.0° | 120.0° |
| C3 | C2 | H30 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H33 | 56.4° | 59.9° |
| N16 | C22 | C21 | C23 | 177.6° | 180.0° |
| N16 | C22 | C21 | C20 | 175.5° | 180.0° |
| N16 | C22 | C23 | C24 | 173.4° | 180.0° |
| N16 | C22 | C21 | H49 | 4.5° | 0.0° |
| N16 | C22 | C23 | H50 | 6.6° | 0.0° |
| C3 | C1 | H26 | H28 | 120.0° | 120.0° |
| C3 | C1 | H26 | H27 | 120.0° | 120.0° |
| C3 | C1 | H28 | H27 | 120.0° | 120.0° |
| C1 | C3 | C2 | H29 | 53.1° | 60.0° |
| C1 | C3 | C2 | H30 | 66.9° | 180.0° |
| C1 | C3 | C2 | H31 | 173.1° | 60.0° |
| C1 | C3 | C4 | H33 | 68.5° | 60.1° |
| C22 | C21 | C20 | H49 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.4° | 0.1° |
| C21 | C22 | C23 | C24 | 4.1° | 0.0° |
| C22 | C21 | C20 | H48 | 179.5° | 179.7° |
| C21 | C22 | C23 | H50 | 175.9° | 179.9° |
| C21 | C22 | N16 | H44 | 7.6° | 145.9° |
| C20 | C21 | C22 | C23 | 2.1° | 0.0° |
| C21 | C20 | C25 | H48 | 180.0° | 179.6° |
| C21 | C20 | C25 | C24 | 0.9° | 0.1° |
| C21 | C20 | C25 | C17 | 179.2° | 179.7° |
| C22 | C23 | C24 | H50 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 3.7° | 0.0° |
| C22 | C23 | C24 | O19 | 173.9° | 180.0° |
| C23 | C22 | C21 | H49 | 177.9° | 179.9° |
| C23 | C22 | N16 | H44 | 174.9° | 34.2° |
| C20 | C25 | C24 | C23 | 1.2° | 0.0° |
| C20 | C25 | C24 | C17 | 179.8° | 179.8° |
| C20 | C25 | C24 | O19 | 176.6° | 180.0° |
| C20 | C25 | C17 | O13 | 13.1° | 129.7° |
| C20 | C25 | C17 | C10 | 175.7° | 50.1° |
| C25 | C20 | C21 | H49 | 179.6° | 180.0° |
| C23 | C24 | C25 | O19 | 177.8° | 180.0° |
| C23 | C24 | C25 | C17 | 178.7° | 179.8° |
| C23 | C24 | O19 | C18 | 15.3° | 0.0° |
| C24 | C25 | C17 | O13 | 167.0° | 50.5° |
| C24 | C25 | C17 | C10 | 4.1° | 129.7° |
| C25 | C24 | O19 | C18 | 166.9° | 180.0° |
| C24 | C25 | C20 | H48 | 179.1° | 179.7° |
| C25 | C24 | C23 | H50 | 176.3° | 180.0° |
| C17 | C25 | C24 | O19 | 3.6° | 0.2° |
| C25 | C17 | O13 | C10 | 173.5° | 179.8° |
| C25 | C17 | O13 | C12 | 171.2° | 179.8° |
| C25 | C17 | C10 | N11 | 169.8° | 179.8° |
| C17 | C25 | C20 | H48 | 0.8° | 0.1° |
| C25 | C17 | C10 | H42 | 10.2° | 0.3° |
| C24 | O19 | C18 | H45 | 180.0° | 60.0° |
| C24 | O19 | C18 | H46 | 60.0° | 60.0° |
| C24 | O19 | C18 | H47 | 60.0° | 180.0° |
| O19 | C24 | C23 | H50 | 6.1° | 0.1° |
| C17 | O13 | C12 | N11 | 2.2° | 0.0° |
| O13 | C17 | C10 | N11 | 2.0° | 0.0° |
| C17 | O13 | C12 | H43 | 177.8° | 179.9° |
| O13 | C17 | C10 | H42 | 178.0° | 180.0° |
| C12 | O13 | C17 | C10 | 2.4° | 0.0° |
| O13 | C12 | N11 | H43 | 180.0° | 179.9° |
| O13 | C12 | N11 | C10 | 1.0° | 0.0° |
| C17 | C10 | N11 | C12 | 0.7° | 0.0° |
| C17 | C10 | N11 | H42 | 180.0° | 180.0° |
| O19 | C18 | H45 | H46 | 120.0° | 120.0° |
| O19 | C18 | H45 | H47 | 120.0° | 120.0° |
| O19 | C18 | H46 | H47 | 120.0° | 120.0° |
| C12 | N11 | C10 | H42 | 179.3° | 180.0° |
| C10 | N11 | C12 | H43 | 179.0° | 180.0° |
| H45 | C18 | H46 | H47 | 120.0° | 120.0° |
| H48 | C20 | C21 | H49 | 0.5° | 0.4° |
| H26 | C1 | H28 | H27 | 120.0° | 119.9° |
| H26 | C1 | C3 | H32 | 62.3° | 60.0° |
| H28 | C1 | C3 | H32 | 57.7° | 60.0° |
| H27 | C1 | C3 | H32 | 177.7° | 180.0° |
| H29 | C2 | H30 | H31 | 119.9° | 120.1° |
| H29 | C2 | C3 | H32 | 62.9° | 180.0° |
| H30 | C2 | C3 | H32 | 177.1° | 60.0° |
| H31 | C2 | C3 | H32 | 57.1° | 60.0° |
| H32 | C3 | C4 | H33 | 173.6° | 179.9° |
| H33 | C4 | C5 | H34 | 176.9° | 57.6° |
| H33 | C4 | C5 | H35 | 57.8° | 177.7° |
| H33 | C4 | C9 | H41 | 52.3° | 59.3° |
| H34 | C5 | C6 | H36 | 56.3° | 57.6° |
| H34 | C5 | C6 | H37 | 175.1° | 62.5° |
| H35 | C5 | C6 | H36 | 62.8° | 177.8° |
| H35 | C5 | C6 | H37 | 56.0° | 57.7° |
| H36 | C6 | C7 | H38 | 54.4° | 59.2° |
| H36 | C6 | C7 | H39 | 65.0° | 179.2° |
| H37 | C6 | C7 | H38 | 173.2° | 60.8° |
| H37 | C6 | C7 | H39 | 53.9° | 59.1° |
| H38 | C7 | N8 | H40 | 168.6° | 57.6° |
| H39 | C7 | N8 | H40 | 49.3° | 177.6° |
| H40 | N8 | C9 | H41 | 46.8° | 57.7° |
