YNW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.31Å | |
| C2 | O3 | doub | 1.22Å | 1.22Å | |
| C2 | C4 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C6 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL14 | sing | 1.73Å | 1.74Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.36Å | 1.35Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.32Å | Aromatic |
| C18 | N21 | sing | 1.38Å | 1.34Å | |
| N19 | C20 | sing | 1.35Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.47Å | 1.46Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| N17 | H38 | sing | 0.97Å | 1.00Å | |
| N21 | H39 | sing | 0.97Å | 1.00Å | |
| O1 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 122.7° | 120.0° |
| O1 | C2 | C4 | 116.1° | 120.0° |
| C2 | O1 | H29 | 109.5° | 117.0° |
| O3 | C2 | C4 | 121.1° | 120.0° |
| C2 | C4 | C5 | 120.5° | 120.2° |
| C2 | C4 | C20 | 118.8° | 120.2° |
| C5 | C4 | C20 | 120.4° | 119.6° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | H30 | 119.5° | 119.9° |
| C4 | C20 | C16 | 116.6° | 119.5° |
| C4 | C20 | N19 | 133.9° | 133.2° |
| C5 | C6 | C7 | 121.1° | 119.8° |
| C5 | C6 | C15 | 119.0° | 120.4° |
| C6 | C5 | H30 | 119.5° | 119.9° |
| C7 | C6 | C15 | 119.5° | 119.8° |
| C6 | C7 | C8 | 119.5° | 120.2° |
| C6 | C7 | C13 | 123.0° | 120.1° |
| C6 | C15 | C16 | 119.1° | 120.1° |
| C6 | C15 | H37 | 120.4° | 120.0° |
| C8 | C7 | C13 | 117.5° | 119.7° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C7 | C8 | H31 | 119.8° | 120.0° |
| C7 | C13 | C12 | 121.7° | 119.8° |
| C7 | C13 | CL14 | 120.4° | 120.1° |
| C8 | C9 | C10 | 121.6° | 120.1° |
| C9 | C8 | H31 | 119.7° | 120.1° |
| C8 | C9 | H32 | 119.2° | 120.0° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C9 | C10 | C12 | 118.5° | 120.3° |
| C10 | C9 | H32 | 119.2° | 119.9° |
| C11 | C10 | C12 | 120.8° | 119.9° |
| C10 | C11 | H34 | 109.5° | 109.5° |
| C10 | C11 | H35 | 109.5° | 109.5° |
| C10 | C11 | H33 | 109.4° | 109.5° |
| C10 | C12 | C13 | 120.1° | 120.1° |
| C10 | C12 | H36 | 119.9° | 119.9° |
| C12 | C13 | CL14 | 117.9° | 120.1° |
| C13 | C12 | H36 | 120.0° | 120.0° |
| C15 | C16 | N17 | 130.9° | 133.7° |
| C15 | C16 | C20 | 123.5° | 120.2° |
| C16 | C15 | H37 | 120.5° | 119.9° |
| N17 | C16 | C20 | 105.5° | 106.1° |
| C16 | N17 | C18 | 107.3° | 107.0° |
| C16 | N17 | H38 | 126.3° | 126.5° |
| C16 | C20 | N19 | 109.2° | 107.3° |
| N17 | C18 | N19 | 112.8° | 109.8° |
| N17 | C18 | N21 | 122.5° | 125.1° |
| C18 | N17 | H38 | 126.4° | 126.5° |
| N19 | C18 | N21 | 124.7° | 125.1° |
| C18 | N19 | C20 | 105.0° | 109.9° |
| C18 | N21 | C22 | 121.9° | 120.0° |
| C18 | N21 | H39 | 106.3° | 120.0° |
| N21 | C22 | C23 | 112.1° | 109.4° |
| N21 | C22 | H41 | 108.8° | 109.5° |
| N21 | C22 | H40 | 108.8° | 109.4° |
| C22 | N21 | H39 | 106.3° | 120.0° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | C28 | 120.5° | 120.0° |
| C23 | C22 | H41 | 108.8° | 109.5° |
| C23 | C22 | H40 | 108.8° | 109.5° |
| C24 | C23 | C28 | 118.5° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.0° |
| C23 | C24 | H42 | 119.6° | 120.0° |
| C23 | C28 | C27 | 120.7° | 120.0° |
| C23 | C28 | H46 | 119.6° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C25 | C24 | H42 | 119.7° | 120.0° |
| C24 | C25 | H43 | 119.9° | 120.0° |
| C25 | C26 | C27 | 119.7° | 120.0° |
| C26 | C25 | H43 | 119.9° | 120.0° |
| C25 | C26 | H44 | 120.2° | 120.1° |
| C26 | C27 | C28 | 120.1° | 120.0° |
| C27 | C26 | H44 | 120.2° | 119.9° |
| C26 | C27 | H45 | 120.0° | 120.0° |
| C28 | C27 | H45 | 120.0° | 120.0° |
| C27 | C28 | H46 | 119.6° | 120.0° |
| H34 | C11 | H35 | 109.4° | 109.5° |
| H34 | C11 | H33 | 109.5° | 109.5° |
| H35 | C11 | H33 | 109.5° | 109.5° |
| H41 | C22 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 177.0° | 180.0° |
| O1 | C2 | C4 | C5 | 0.7° | 0.1° |
| O1 | C2 | C4 | C20 | 172.8° | 179.9° |
| O3 | C2 | C4 | C5 | 177.9° | 180.0° |
| O3 | C2 | C4 | C20 | 4.4° | 0.0° |
| O3 | C2 | O1 | H29 | 0.0° | 0.1° |
| C2 | C4 | C5 | C20 | 173.3° | 180.0° |
| C2 | C4 | C5 | C6 | 178.4° | 179.7° |
| C2 | C4 | C20 | C16 | 178.9° | 180.0° |
| C2 | C4 | C20 | N19 | 7.7° | 0.0° |
| C2 | C4 | C5 | H30 | 1.6° | 0.0° |
| C4 | C2 | O1 | H29 | 177.1° | 179.9° |
| C4 | C5 | C6 | H30 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 176.6° | 180.0° |
| C4 | C5 | C6 | C15 | 3.4° | 0.6° |
| C5 | C4 | C20 | C16 | 5.4° | 0.0° |
| C5 | C4 | C20 | N19 | 178.9° | 180.0° |
| C20 | C4 | C5 | C6 | 5.1° | 0.3° |
| C4 | C20 | C16 | C15 | 4.5° | 0.0° |
| C4 | C20 | C16 | N17 | 179.4° | 180.0° |
| C4 | C20 | C16 | N19 | 175.0° | 180.0° |
| C4 | C20 | N19 | C18 | 176.8° | 180.0° |
| C20 | C4 | C5 | H30 | 174.9° | 180.0° |
| C5 | C6 | C7 | C15 | 173.2° | 179.4° |
| C5 | C6 | C7 | C8 | 83.9° | 50.0° |
| C5 | C6 | C7 | C13 | 97.7° | 129.7° |
| C5 | C6 | C15 | C16 | 2.2° | 0.6° |
| C5 | C6 | C15 | H37 | 177.8° | 179.7° |
| C6 | C7 | C8 | C13 | 178.5° | 179.7° |
| C6 | C7 | C8 | C9 | 178.6° | 180.0° |
| C6 | C7 | C13 | C12 | 179.5° | 180.0° |
| C6 | C7 | C13 | CL14 | 1.0° | 0.0° |
| C7 | C6 | C15 | C16 | 175.6° | 180.0° |
| C7 | C6 | C15 | H37 | 4.4° | 0.3° |
| C7 | C6 | C5 | H30 | 3.4° | 0.3° |
| C6 | C7 | C8 | H31 | 1.5° | 0.0° |
| C15 | C6 | C7 | C8 | 102.8° | 129.4° |
| C15 | C6 | C7 | C13 | 75.5° | 50.9° |
| C6 | C15 | C16 | H37 | 180.0° | 179.7° |
| C6 | C15 | C16 | N17 | 177.9° | 179.8° |
| C6 | C15 | C16 | C20 | 2.9° | 0.3° |
| C15 | C6 | C5 | H30 | 176.7° | 179.7° |
| C7 | C8 | C9 | H31 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.8° | 0.0° |
| C8 | C7 | C13 | C12 | 1.1° | 0.3° |
| C8 | C7 | C13 | CL14 | 179.4° | 179.8° |
| C7 | C8 | C9 | H32 | 179.2° | 180.0° |
| C13 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C13 | C12 | C10 | 1.3° | 0.0° |
| C7 | C13 | C12 | CL14 | 179.4° | 179.9° |
| C7 | C13 | C12 | H36 | 178.7° | 180.0° |
| C13 | C7 | C8 | H31 | 179.9° | 179.7° |
| C8 | C9 | C10 | H32 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 178.9° | 180.0° |
| C8 | C9 | C10 | C12 | 0.7° | 0.2° |
| C9 | C10 | C11 | C12 | 179.6° | 179.8° |
| C9 | C10 | C12 | C13 | 0.4° | 0.2° |
| C9 | C10 | C11 | H34 | 89.8° | 90.3° |
| C9 | C10 | C11 | H35 | 150.2° | 29.7° |
| C9 | C10 | C11 | H33 | 30.2° | 149.8° |
| C9 | C10 | C12 | H36 | 179.7° | 179.7° |
| C10 | C9 | C8 | H31 | 179.2° | 180.0° |
| C11 | C10 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | H34 | H35 | 120.0° | 120.0° |
| C10 | C11 | H34 | H33 | 120.0° | 120.0° |
| C10 | C11 | H35 | H33 | 120.0° | 120.0° |
| C11 | C10 | C12 | H36 | 0.1° | 0.0° |
| C11 | C10 | C9 | H32 | 1.1° | 0.1° |
| C10 | C12 | C13 | H36 | 180.0° | 180.0° |
| C10 | C12 | C13 | CL14 | 179.3° | 180.0° |
| C12 | C10 | C11 | H34 | 89.8° | 90.0° |
| C12 | C10 | C11 | H35 | 30.2° | 150.1° |
| C12 | C10 | C11 | H33 | 150.2° | 30.0° |
| C12 | C10 | C9 | H32 | 179.3° | 179.7° |
| CL14 | C13 | C12 | H36 | 0.7° | 0.1° |
| C15 | C16 | N17 | C20 | 175.7° | 180.0° |
| C15 | C16 | N17 | C18 | 179.8° | 180.0° |
| C15 | C16 | C20 | N19 | 179.5° | 180.0° |
| C15 | C16 | N17 | H38 | 0.2° | 0.0° |
| C16 | N17 | C18 | H38 | 180.0° | 180.0° |
| C16 | N17 | C18 | N19 | 2.4° | 0.1° |
| C16 | N17 | C18 | N21 | 178.3° | 180.0° |
| N17 | C16 | C20 | N19 | 4.4° | 0.0° |
| N17 | C16 | C15 | H37 | 2.1° | 0.0° |
| C20 | C16 | N17 | C18 | 4.1° | 0.0° |
| C16 | C20 | N19 | C18 | 3.0° | 0.0° |
| C20 | C16 | C15 | H37 | 177.1° | 180.0° |
| C20 | C16 | N17 | H38 | 175.9° | 180.0° |
| N17 | C18 | N19 | N21 | 179.3° | 179.9° |
| N17 | C18 | N19 | C20 | 0.4° | 0.0° |
| N17 | C18 | N21 | C22 | 0.7° | 0.0° |
| N17 | C18 | N21 | H39 | 121.1° | 180.0° |
| N19 | C18 | N21 | C22 | 179.9° | 180.0° |
| N19 | C18 | N17 | H38 | 177.6° | 180.0° |
| N19 | C18 | N21 | H39 | 58.1° | 0.1° |
| N21 | C18 | N19 | C20 | 178.9° | 180.0° |
| C18 | N21 | C22 | H39 | 121.7° | 180.0° |
| C18 | N21 | C22 | C23 | 164.0° | 180.0° |
| C18 | N21 | C22 | H41 | 75.6° | 60.0° |
| C18 | N21 | C22 | H40 | 43.6° | 60.0° |
| N21 | C18 | N17 | H38 | 1.7° | 0.0° |
| N21 | C22 | C23 | H41 | 120.4° | 120.0° |
| N21 | C22 | C23 | H40 | 120.4° | 120.0° |
| N21 | C22 | C23 | C24 | 99.8° | 90.0° |
| N21 | C22 | C23 | C28 | 74.3° | 90.3° |
| N21 | C22 | H41 | H40 | 118.8° | 120.0° |
| C22 | C23 | C24 | C28 | 174.2° | 179.7° |
| C22 | C23 | C24 | C25 | 177.6° | 180.0° |
| C22 | C23 | C28 | C27 | 177.7° | 179.8° |
| C23 | C22 | H41 | H40 | 118.8° | 120.0° |
| C22 | C23 | C24 | H42 | 2.4° | 0.1° |
| C22 | C23 | C28 | H46 | 2.4° | 0.0° |
| C23 | C22 | N21 | H39 | 42.2° | 0.0° |
| C23 | C24 | C25 | H42 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.7° | 0.0° |
| C24 | C23 | C28 | C27 | 3.5° | 0.5° |
| C24 | C23 | C22 | H41 | 139.8° | 150.0° |
| C24 | C23 | C22 | H40 | 20.6° | 30.0° |
| C23 | C24 | C25 | H43 | 178.3° | 179.9° |
| C24 | C23 | C28 | H46 | 176.5° | 179.7° |
| C28 | C23 | C24 | C25 | 3.4° | 0.2° |
| C23 | C28 | C27 | C26 | 1.9° | 0.4° |
| C23 | C28 | C27 | H46 | 180.0° | 179.8° |
| C28 | C23 | C22 | H41 | 46.1° | 29.7° |
| C28 | C23 | C22 | H40 | 165.3° | 149.8° |
| C28 | C23 | C24 | H42 | 176.6° | 179.8° |
| C23 | C28 | C27 | H45 | 178.1° | 179.8° |
| C24 | C25 | C26 | H43 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C24 | C25 | C26 | H44 | 179.9° | 180.0° |
| C25 | C26 | C27 | H44 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.2° |
| C26 | C25 | C24 | H42 | 178.3° | 179.9° |
| C25 | C26 | C27 | H45 | 179.9° | 179.9° |
| C26 | C27 | C28 | H45 | 180.0° | 179.8° |
| C27 | C26 | C25 | H43 | 179.9° | 179.9° |
| C26 | C27 | C28 | H46 | 178.1° | 179.8° |
| C28 | C27 | C26 | H44 | 179.9° | 179.8° |
| H34 | C11 | H35 | H33 | 120.0° | 120.0° |
| H41 | C22 | N21 | H39 | 162.6° | 120.0° |
| H40 | C22 | N21 | H39 | 78.2° | 120.0° |
| H42 | C24 | C25 | H43 | 1.7° | 0.1° |
| H43 | C25 | C26 | H44 | 0.1° | 0.1° |
| H44 | C26 | C27 | H45 | 0.2° | 0.0° |
| H45 | C27 | C28 | H46 | 1.9° | 0.0° |
| H31 | C8 | C9 | H32 | 0.8° | 0.0° |
