YNR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | CL14 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | O12 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N13 | trip | 1.14Å | 1.15Å | |
| O12 | C20 | sing | 1.43Å | 1.44Å | |
| N15 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| N15 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C21 | sing | 1.47Å | 1.46Å | |
| C16 | N17 | doub | 1.31Å | 1.31Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.48Å | |
| N17 | C18 | sing | 1.34Å | 1.37Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.43Å | |
| C22 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C22 | C24 | sing | 1.42Å | 1.40Å | Aromatic |
| N23 | O26 | sing | 1.21Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.34Å | Aromatic |
| C25 | O26 | sing | 1.34Å | 1.35Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.49Å | |
| C27 | C28 | sing | 1.54Å | 1.57Å | |
| C27 | C30 | sing | 1.54Å | 1.57Å | |
| C28 | O29 | sing | 1.44Å | 1.45Å | |
| O29 | C30 | sing | 1.44Å | 1.45Å | |
| C10 | H40 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C10 | H39 | sing | 1.09Å | 1.10Å | |
| C18 | H42 | sing | 1.08Å | 1.08Å | |
| C20 | H44 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H45 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C21 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C1 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C8 | H35 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| C9 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 119.9° |
| C1 | C2 | C3 | 118.1° | 119.8° |
| C1 | C2 | C11 | 119.3° | 120.0° |
| C2 | C1 | H31 | 119.2° | 120.0° |
| C1 | C6 | C5 | 117.8° | 120.1° |
| C1 | C6 | C7 | 119.6° | 119.9° |
| C6 | C1 | H31 | 119.2° | 120.1° |
| C3 | C2 | C11 | 122.6° | 120.1° |
| C2 | C3 | C4 | 121.2° | 119.9° |
| C2 | C3 | CL14 | 121.2° | 120.1° |
| C2 | C11 | N13 | 175.9° | 179.9° |
| C4 | C3 | CL14 | 117.6° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | H32 | 120.6° | 120.0° |
| C4 | C5 | C6 | 122.3° | 120.3° |
| C4 | C5 | O12 | 121.1° | 119.9° |
| C5 | C4 | H32 | 120.6° | 120.0° |
| C6 | C5 | O12 | 116.5° | 119.9° |
| C5 | C6 | C7 | 122.5° | 119.9° |
| C5 | O12 | C20 | 113.7° | 117.0° |
| C6 | C7 | C8 | 109.9° | 109.4° |
| C6 | C7 | C9 | 107.1° | 109.5° |
| C6 | C7 | C10 | 112.7° | 109.5° |
| C8 | C7 | C9 | 111.2° | 109.5° |
| C8 | C7 | C10 | 107.0° | 109.4° |
| C7 | C8 | H33 | 109.5° | 109.5° |
| C7 | C8 | H35 | 109.5° | 109.5° |
| C7 | C8 | H34 | 109.5° | 109.5° |
| C9 | C7 | C10 | 109.1° | 109.5° |
| C7 | C9 | H36 | 109.5° | 109.5° |
| C7 | C9 | H37 | 109.5° | 109.5° |
| C7 | C9 | H38 | 109.5° | 109.4° |
| C7 | C10 | H40 | 109.5° | 109.4° |
| C7 | C10 | H41 | 109.5° | 109.5° |
| C7 | C10 | H39 | 109.5° | 109.5° |
| O12 | C20 | C16 | 109.4° | 109.4° |
| O12 | C20 | H44 | 109.5° | 109.4° |
| O12 | C20 | H43 | 109.5° | 109.5° |
| C16 | N15 | C19 | 106.3° | 107.1° |
| C16 | N15 | C21 | 126.6° | 126.5° |
| N15 | C16 | N17 | 112.6° | 109.0° |
| N15 | C16 | C20 | 121.5° | 125.5° |
| C19 | N15 | C21 | 127.0° | 126.4° |
| N15 | C19 | C18 | 105.5° | 106.4° |
| N15 | C19 | C22 | 126.7° | 126.8° |
| N15 | C21 | H45 | 109.5° | 109.5° |
| N15 | C21 | H47 | 109.5° | 109.4° |
| N15 | C21 | H46 | 109.5° | 109.4° |
| N17 | C16 | C20 | 126.0° | 125.4° |
| C16 | N17 | C18 | 105.5° | 109.5° |
| C16 | C20 | H44 | 109.5° | 109.5° |
| C16 | C20 | H43 | 109.5° | 109.5° |
| N17 | C18 | C19 | 110.1° | 107.9° |
| N17 | C18 | H42 | 125.0° | 126.0° |
| C18 | C19 | C22 | 127.8° | 126.8° |
| C19 | C18 | H42 | 125.0° | 126.0° |
| C19 | C22 | N23 | 119.5° | 127.0° |
| C19 | C22 | C24 | 128.4° | 127.0° |
| N23 | C22 | C24 | 112.0° | 106.0° |
| C22 | N23 | O26 | 104.5° | 111.4° |
| C22 | C24 | C25 | 105.0° | 103.9° |
| C22 | C24 | H48 | 127.5° | 128.0° |
| N23 | O26 | C25 | 108.4° | 111.8° |
| C24 | C25 | O26 | 110.0° | 106.8° |
| C24 | C25 | C27 | 132.8° | 126.6° |
| C25 | C24 | H48 | 127.5° | 128.0° |
| O26 | C25 | C27 | 117.2° | 126.6° |
| C25 | C27 | C28 | 118.3° | 113.8° |
| C25 | C27 | C30 | 116.3° | 113.8° |
| C25 | C27 | H49 | 112.9° | 113.0° |
| C28 | C27 | C30 | 82.3° | 85.8° |
| C27 | C28 | O29 | 91.0° | 85.5° |
| C28 | C27 | H49 | 111.7° | 113.8° |
| C27 | C28 | H50 | 113.9° | 113.8° |
| C27 | C28 | H51 | 113.9° | 113.9° |
| C27 | C30 | O29 | 91.2° | 85.5° |
| C30 | C27 | H49 | 111.8° | 113.9° |
| C27 | C30 | H53 | 113.8° | 113.9° |
| C27 | C30 | H52 | 113.9° | 113.9° |
| C28 | O29 | C30 | 90.7° | 93.3° |
| O29 | C28 | H50 | 113.9° | 113.9° |
| O29 | C28 | H51 | 113.9° | 113.9° |
| O29 | C30 | H53 | 113.8° | 113.9° |
| O29 | C30 | H52 | 113.8° | 113.9° |
| H40 | C10 | H41 | 109.5° | 109.5° |
| H40 | C10 | H39 | 109.5° | 109.5° |
| H41 | C10 | H39 | 109.4° | 109.5° |
| H44 | C20 | H43 | 109.5° | 109.5° |
| H45 | C21 | H47 | 109.5° | 109.5° |
| H45 | C21 | H46 | 109.5° | 109.5° |
| H47 | C21 | H46 | 109.4° | 109.5° |
| H50 | C28 | H51 | 109.4° | 113.1° |
| H33 | C8 | H35 | 109.5° | 109.5° |
| H33 | C8 | H34 | 109.5° | 109.4° |
| H35 | C8 | H34 | 109.5° | 109.5° |
| H36 | C9 | H37 | 109.4° | 109.5° |
| H36 | C9 | H38 | 109.5° | 109.5° |
| H37 | C9 | H38 | 109.5° | 109.5° |
| H53 | C30 | H52 | 109.4° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H31 | 180.0° | 179.7° |
| C1 | C2 | C3 | C11 | 178.5° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.1° |
| C1 | C2 | C3 | CL14 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 2.3° | 0.0° |
| C2 | C1 | C6 | C7 | 179.0° | 180.0° |
| C1 | C2 | C11 | N13 | 2.9° | 169.2° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C6 | C1 | C2 | C11 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.2° | 0.0° |
| C1 | C6 | C5 | C7 | 176.6° | 180.0° |
| C1 | C6 | C5 | O12 | 179.2° | 180.0° |
| C1 | C6 | C7 | C8 | 11.0° | 0.0° |
| C1 | C6 | C7 | C9 | 109.9° | 120.0° |
| C1 | C6 | C7 | C10 | 130.2° | 119.9° |
| C2 | C3 | C4 | CL14 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 2.3° | 0.0° |
| C3 | C2 | C11 | N13 | 175.6° | 10.9° |
| C3 | C2 | C1 | H31 | 178.5° | 179.7° |
| C2 | C3 | C4 | H32 | 177.7° | 180.0° |
| C11 | C2 | C3 | C4 | 179.9° | 180.0° |
| C11 | C2 | C3 | CL14 | 0.2° | 0.1° |
| C11 | C2 | C1 | H31 | 0.0° | 0.3° |
| C3 | C4 | C5 | H32 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.2° | 0.0° |
| C3 | C4 | C5 | O12 | 179.3° | 180.0° |
| CL14 | C3 | C4 | C5 | 177.5° | 180.0° |
| CL14 | C3 | C4 | H32 | 2.5° | 0.0° |
| C4 | C5 | C6 | O12 | 177.7° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C4 | C5 | O12 | C20 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 172.4° | 180.0° |
| C5 | C6 | C7 | C9 | 66.7° | 60.0° |
| C5 | C6 | C7 | C10 | 53.3° | 60.0° |
| C6 | C5 | O12 | C20 | 178.6° | 180.0° |
| C5 | C6 | C1 | H31 | 177.7° | 179.7° |
| C6 | C5 | C4 | H32 | 176.8° | 180.0° |
| O12 | C5 | C6 | C7 | 2.6° | 0.0° |
| C5 | O12 | C20 | C16 | 172.7° | 180.0° |
| C5 | O12 | C20 | H44 | 67.3° | 60.0° |
| C5 | O12 | C20 | H43 | 52.7° | 60.0° |
| O12 | C5 | C4 | H32 | 0.7° | 0.0° |
| C6 | C7 | C8 | C9 | 118.3° | 120.0° |
| C6 | C7 | C8 | C10 | 122.6° | 120.0° |
| C6 | C7 | C9 | C10 | 122.2° | 120.1° |
| C6 | C7 | C10 | H40 | 180.0° | 60.0° |
| C6 | C7 | C10 | H41 | 60.0° | 180.0° |
| C6 | C7 | C10 | H39 | 60.0° | 60.0° |
| C7 | C6 | C1 | H31 | 1.0° | 0.3° |
| C6 | C7 | C8 | H33 | 180.0° | 60.0° |
| C6 | C7 | C8 | H35 | 60.0° | 180.0° |
| C6 | C7 | C8 | H34 | 60.0° | 60.0° |
| C6 | C7 | C9 | H36 | 180.0° | 60.0° |
| C6 | C7 | C9 | H37 | 60.0° | 180.0° |
| C6 | C7 | C9 | H38 | 60.0° | 60.1° |
| C8 | C7 | C9 | C10 | 117.8° | 120.0° |
| C8 | C7 | C10 | H40 | 59.2° | 180.0° |
| C8 | C7 | C10 | H41 | 179.2° | 60.0° |
| C8 | C7 | C10 | H39 | 60.8° | 60.0° |
| C7 | C8 | H33 | H35 | 120.0° | 120.0° |
| C7 | C8 | H33 | H34 | 120.0° | 120.0° |
| C7 | C8 | H35 | H34 | 120.0° | 120.0° |
| C8 | C7 | C9 | H36 | 60.0° | 60.0° |
| C8 | C7 | C9 | H37 | 60.0° | 60.0° |
| C8 | C7 | C9 | H38 | 180.0° | 180.0° |
| C9 | C7 | C10 | H40 | 61.2° | 60.0° |
| C9 | C7 | C10 | H41 | 58.8° | 59.9° |
| C9 | C7 | C10 | H39 | 178.8° | 180.0° |
| C9 | C7 | C8 | H33 | 61.7° | 180.0° |
| C9 | C7 | C8 | H35 | 178.3° | 60.0° |
| C9 | C7 | C8 | H34 | 58.3° | 60.0° |
| C7 | C9 | H36 | H37 | 120.0° | 120.0° |
| C7 | C9 | H36 | H38 | 120.0° | 120.0° |
| C7 | C9 | H37 | H38 | 120.0° | 120.0° |
| C7 | C10 | H40 | H41 | 120.0° | 120.0° |
| C7 | C10 | H40 | H39 | 120.0° | 120.0° |
| C7 | C10 | H41 | H39 | 120.0° | 120.1° |
| C10 | C7 | C8 | H33 | 57.4° | 60.0° |
| C10 | C7 | C8 | H35 | 62.6° | 60.0° |
| C10 | C7 | C8 | H34 | 177.4° | 180.0° |
| C10 | C7 | C9 | H36 | 57.8° | 180.0° |
| C10 | C7 | C9 | H37 | 177.8° | 60.0° |
| C10 | C7 | C9 | H38 | 62.2° | 60.0° |
| O12 | C20 | C16 | N15 | 65.3° | 89.8° |
| O12 | C20 | C16 | N17 | 114.6° | 90.0° |
| O12 | C20 | C16 | H44 | 120.0° | 120.0° |
| O12 | C20 | C16 | H43 | 120.0° | 120.0° |
| O12 | C20 | H44 | H43 | 120.0° | 120.0° |
| C16 | N15 | C19 | C21 | 179.6° | 180.0° |
| N15 | C16 | N17 | C20 | 179.9° | 179.8° |
| N15 | C16 | N17 | C18 | 0.5° | 0.2° |
| C16 | N15 | C19 | C18 | 0.2° | 0.3° |
| C16 | N15 | C19 | C22 | 179.7° | 179.8° |
| N15 | C16 | C20 | H44 | 174.7° | 150.3° |
| N15 | C16 | C20 | H43 | 54.7° | 30.2° |
| C16 | N15 | C21 | H45 | 180.0° | 95.7° |
| C16 | N15 | C21 | H47 | 60.0° | 144.2° |
| C16 | N15 | C21 | H46 | 60.0° | 24.2° |
| C19 | N15 | C16 | N17 | 0.4° | 0.1° |
| C19 | N15 | C16 | C20 | 179.6° | 179.8° |
| N15 | C19 | C18 | N17 | 0.1° | 0.4° |
| N15 | C19 | C18 | C22 | 179.9° | 179.9° |
| N15 | C19 | C22 | N23 | 29.2° | 174.6° |
| N15 | C19 | C22 | C24 | 151.7° | 5.7° |
| N15 | C19 | C18 | H42 | 179.9° | 180.0° |
| C19 | N15 | C21 | H45 | 0.5° | 84.2° |
| C19 | N15 | C21 | H47 | 119.5° | 35.8° |
| C19 | N15 | C21 | H46 | 120.5° | 155.8° |
| C21 | N15 | C16 | N17 | 180.0° | 180.0° |
| C21 | N15 | C16 | C20 | 0.1° | 0.2° |
| C21 | N15 | C19 | C18 | 179.8° | 179.7° |
| C21 | N15 | C19 | C22 | 0.1° | 0.2° |
| N15 | C21 | H45 | H47 | 120.0° | 120.0° |
| N15 | C21 | H45 | H46 | 120.0° | 119.9° |
| N15 | C21 | H47 | H46 | 120.0° | 119.9° |
| C16 | N17 | C18 | C19 | 0.3° | 0.4° |
| C16 | N17 | C18 | H42 | 179.7° | 180.0° |
| N17 | C16 | C20 | H44 | 5.4° | 29.9° |
| N17 | C16 | C20 | H43 | 125.4° | 150.0° |
| C20 | C16 | N17 | C18 | 179.6° | 180.0° |
| C16 | C20 | H44 | H43 | 120.0° | 120.0° |
| N17 | C18 | C19 | H42 | 180.0° | 179.5° |
| N17 | C18 | C19 | C22 | 180.0° | 179.6° |
| C18 | C19 | C22 | N23 | 150.7° | 5.3° |
| C18 | C19 | C22 | C24 | 28.4° | 174.4° |
| C19 | C22 | N23 | C24 | 179.3° | 179.7° |
| C19 | C22 | N23 | O26 | 179.2° | 179.8° |
| C19 | C22 | C24 | C25 | 178.9° | 180.0° |
| C22 | C19 | C18 | H42 | 0.0° | 0.1° |
| C19 | C22 | C24 | H48 | 1.1° | 0.1° |
| N23 | C22 | C24 | C25 | 0.3° | 0.2° |
| C22 | N23 | O26 | C25 | 0.1° | 0.5° |
| N23 | C22 | C24 | H48 | 179.7° | 179.8° |
| C24 | C22 | N23 | O26 | 0.1° | 0.4° |
| C22 | C24 | C25 | H48 | 180.0° | 179.9° |
| C22 | C24 | C25 | O26 | 0.4° | 0.0° |
| C22 | C24 | C25 | C27 | 178.5° | 180.0° |
| N23 | O26 | C25 | C24 | 0.3° | 0.3° |
| N23 | O26 | C25 | C27 | 178.8° | 179.8° |
| C24 | C25 | O26 | C27 | 178.5° | 180.0° |
| C24 | C25 | C27 | C28 | 125.1° | 120.0° |
| C24 | C25 | C27 | C30 | 139.3° | 143.8° |
| C24 | C25 | C27 | H49 | 8.1° | 11.8° |
| O26 | C25 | C27 | C28 | 56.9° | 60.0° |
| O26 | C25 | C27 | C30 | 38.7° | 36.1° |
| O26 | C25 | C24 | H48 | 179.6° | 179.9° |
| O26 | C25 | C27 | H49 | 169.9° | 168.1° |
| C25 | C27 | C28 | C30 | 115.9° | 114.2° |
| C25 | C27 | C28 | H49 | 133.7° | 131.4° |
| C25 | C27 | C30 | H49 | 131.7° | 131.6° |
| C25 | C27 | C28 | O29 | 131.8° | 136.8° |
| C25 | C27 | C30 | O29 | 133.8° | 136.8° |
| C27 | C25 | C24 | H48 | 1.5° | 0.0° |
| C25 | C27 | C28 | H50 | 111.4° | 109.0° |
| C25 | C27 | C28 | H51 | 15.0° | 22.7° |
| C25 | C27 | C30 | H53 | 17.0° | 22.6° |
| C25 | C27 | C30 | H52 | 109.4° | 109.1° |
| C28 | C27 | C30 | H49 | 110.4° | 114.3° |
| C27 | C28 | O29 | H50 | 116.8° | 114.1° |
| C27 | C28 | O29 | H51 | 116.8° | 114.2° |
| C28 | C27 | C30 | O29 | 15.9° | 22.6° |
| C27 | C28 | H50 | H51 | 128.7° | 132.1° |
| C28 | C27 | C30 | H53 | 100.9° | 91.5° |
| C28 | C27 | C30 | H52 | 132.7° | 136.8° |
| C27 | C30 | O29 | H53 | 116.8° | 114.2° |
| C27 | C30 | O29 | H52 | 116.8° | 114.2° |
| C30 | C27 | C28 | H50 | 132.7° | 136.7° |
| C30 | C27 | C28 | H51 | 100.9° | 91.6° |
| C27 | C30 | H53 | H52 | 128.7° | 132.1° |
| O29 | C28 | C27 | H49 | 94.5° | 91.7° |
| O29 | C28 | H50 | H51 | 128.8° | 132.1° |
| C28 | O29 | C30 | H53 | 99.7° | 90.0° |
| C28 | O29 | C30 | H52 | 133.9° | 138.4° |
| O29 | C30 | C27 | H49 | 94.5° | 91.7° |
| C30 | O29 | C28 | H50 | 133.9° | 138.3° |
| C30 | O29 | C28 | H51 | 99.7° | 90.0° |
| O29 | C30 | H53 | H52 | 128.6° | 132.0° |
| H40 | C10 | H41 | H39 | 120.0° | 120.0° |
| H45 | C21 | H47 | H46 | 120.0° | 120.0° |
| H49 | C27 | C28 | H50 | 22.3° | 22.4° |
| H49 | C27 | C28 | H51 | 148.7° | 154.1° |
| H49 | C27 | C30 | H53 | 148.7° | 154.2° |
| H49 | C27 | C30 | H52 | 22.3° | 22.5° |
| H33 | C8 | H35 | H34 | 120.0° | 120.0° |
| H36 | C9 | H37 | H38 | 120.0° | 120.0° |
