WYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.50Å | |
| N2 | C12 | sing | 1.47Å | 1.51Å | |
| O2 | C15 | doub | 1.22Å | 1.21Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| O3 | C14 | sing | 1.35Å | 1.39Å | |
| O3 | C21 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| O4 | C19 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| O5 | C17 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.46Å | 1.43Å | |
| C9 | C12 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.36Å | 1.34Å | |
| C14 | C15 | sing | 1.42Å | 1.48Å | |
| C15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 116.6° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.4° |
| O1 | C1 | H1B | 109.5° | 109.5° |
| C5 | N1 | C9 | 111.0° | 110.0° |
| C5 | N1 | C10 | 126.4° | 127.2° |
| N1 | C5 | C4 | 130.8° | 131.5° |
| N1 | C5 | C6 | 106.8° | 107.9° |
| C9 | N1 | C10 | 122.5° | 122.8° |
| N1 | C9 | C8 | 107.3° | 109.7° |
| N1 | C9 | C12 | 120.2° | 123.7° |
| N1 | C10 | C11 | 113.4° | 108.4° |
| N1 | C10 | H10 | 108.2° | 109.6° |
| N1 | C10 | H10A | 108.1° | 109.6° |
| O1 | C2 | C3 | 124.5° | 119.2° |
| O1 | C2 | C7 | 114.9° | 119.2° |
| C3 | C2 | C7 | 120.6° | 121.7° |
| C2 | C3 | C4 | 120.1° | 122.2° |
| C2 | C3 | H3 | 119.9° | 118.9° |
| C2 | C7 | C6 | 120.3° | 116.7° |
| C2 | C7 | H7 | 119.8° | 121.7° |
| C11 | N2 | C12 | 115.8° | 110.8° |
| N2 | C11 | C10 | 110.1° | 109.7° |
| C11 | N2 | HN2 | 107.4° | 111.0° |
| N2 | C11 | H11 | 109.2° | 109.4° |
| N2 | C11 | H11A | 109.3° | 109.5° |
| N2 | C12 | C9 | 117.1° | 108.1° |
| C12 | N2 | HN2 | 107.4° | 111.2° |
| N2 | C12 | H12 | 107.0° | 109.7° |
| N2 | C12 | H12A | 107.0° | 109.7° |
| O2 | C15 | C14 | 128.3° | 127.4° |
| O2 | C15 | C16 | 128.2° | 127.4° |
| C3 | C4 | C5 | 118.8° | 117.2° |
| C4 | C3 | H3 | 119.9° | 118.9° |
| C3 | C4 | H4 | 120.6° | 121.5° |
| C14 | O3 | C21 | 106.2° | 111.4° |
| O3 | C14 | C13 | 127.6° | 125.8° |
| O3 | C14 | C15 | 110.5° | 108.5° |
| O3 | C21 | C16 | 113.2° | 108.7° |
| O3 | C21 | C20 | 125.2° | 132.0° |
| C4 | C5 | C6 | 122.3° | 120.6° |
| C5 | C4 | H4 | 120.6° | 121.4° |
| O4 | C19 | C18 | 119.0° | 119.7° |
| O4 | C19 | C20 | 119.4° | 119.7° |
| C19 | O4 | HO4 | 109.5° | 113.9° |
| C5 | C6 | C7 | 117.8° | 121.7° |
| C5 | C6 | C8 | 106.8° | 106.2° |
| O5 | C17 | C16 | 119.1° | 120.2° |
| O5 | C17 | C18 | 122.8° | 120.2° |
| C17 | O5 | HO5 | 109.5° | 113.9° |
| C7 | C6 | C8 | 135.5° | 132.1° |
| C6 | C7 | H7 | 119.8° | 121.6° |
| C6 | C8 | C9 | 108.0° | 106.1° |
| C6 | C8 | C13 | 130.4° | 126.9° |
| C9 | C8 | C13 | 121.5° | 126.9° |
| C8 | C9 | C12 | 132.4° | 126.6° |
| C8 | C13 | C14 | 130.3° | 120.0° |
| C8 | C13 | H13 | 114.9° | 120.0° |
| C9 | C12 | H12 | 107.0° | 109.6° |
| C9 | C12 | H12A | 107.0° | 109.9° |
| C11 | C10 | H10 | 108.2° | 109.7° |
| C11 | C10 | H10A | 108.2° | 109.6° |
| C10 | C11 | H11 | 109.3° | 109.6° |
| C10 | C11 | H11A | 109.3° | 109.3° |
| C13 | C14 | C15 | 121.9° | 125.8° |
| C14 | C13 | H13 | 114.8° | 120.0° |
| C14 | C15 | C16 | 103.4° | 105.2° |
| C15 | C16 | C17 | 131.6° | 133.5° |
| C15 | C16 | C21 | 106.7° | 106.2° |
| C17 | C16 | C21 | 121.6° | 120.3° |
| C16 | C17 | C18 | 118.2° | 119.6° |
| C16 | C21 | C20 | 121.6° | 119.2° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | C20 | 121.5° | 120.6° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C19 | C20 | C21 | 117.4° | 120.2° |
| C19 | C20 | H20 | 121.3° | 119.9° |
| C21 | C20 | H20 | 121.3° | 119.9° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H10 | C10 | H10A | 110.8° | 109.9° |
| H11 | C11 | H11A | 109.7° | 109.4° |
| H12 | C12 | H12A | 111.8° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 152.6° | 0.0° |
| C1 | O1 | C2 | C7 | 28.4° | 180.0° |
| O1 | C1 | H1 | H1A | 120.0° | 119.9° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C5 | N1 | C9 | C10 | 177.8° | 179.8° |
| N1 | C5 | C4 | C3 | 179.3° | 180.0° |
| N1 | C5 | C4 | C6 | 179.5° | 180.0° |
| N1 | C5 | C6 | C7 | 179.1° | 180.0° |
| N1 | C5 | C6 | C8 | 0.6° | 0.0° |
| C5 | N1 | C9 | C8 | 1.5° | 0.1° |
| C5 | N1 | C9 | C12 | 179.4° | 179.8° |
| C5 | N1 | C10 | C11 | 149.4° | 163.1° |
| N1 | C5 | C4 | H4 | 0.7° | 0.0° |
| C5 | N1 | C10 | H10 | 29.4° | 77.2° |
| C5 | N1 | C10 | H10A | 90.6° | 43.5° |
| N1 | C9 | C12 | N2 | 6.6° | 15.6° |
| C9 | N1 | C5 | C4 | 180.0° | 179.9° |
| C9 | N1 | C5 | C6 | 0.5° | 0.1° |
| N1 | C9 | C8 | C6 | 1.8° | 0.1° |
| N1 | C9 | C8 | C12 | 177.6° | 179.9° |
| N1 | C9 | C8 | C13 | 179.6° | 179.9° |
| C9 | N1 | C10 | C11 | 28.2° | 16.6° |
| C9 | N1 | C10 | H10 | 148.1° | 103.1° |
| C9 | N1 | C10 | H10A | 91.9° | 136.2° |
| N1 | C9 | C12 | H12 | 126.6° | 135.2° |
| N1 | C9 | C12 | H12A | 113.4° | 104.1° |
| N1 | C10 | C11 | N2 | 50.9° | 50.6° |
| C10 | N1 | C5 | C4 | 2.3° | 0.3° |
| C10 | N1 | C5 | C6 | 177.2° | 179.7° |
| C10 | N1 | C9 | C8 | 176.4° | 179.7° |
| C10 | N1 | C9 | C12 | 1.5° | 0.5° |
| N1 | C10 | C11 | H10 | 120.0° | 119.7° |
| N1 | C10 | C11 | H10A | 120.0° | 119.6° |
| N1 | C10 | H10 | H10A | 118.4° | 120.5° |
| N1 | C10 | C11 | H11 | 170.9° | 69.5° |
| N1 | C10 | C11 | H11A | 69.1° | 170.6° |
| O1 | C2 | C3 | C7 | 178.9° | 180.0° |
| O1 | C2 | C3 | C4 | 180.0° | 180.0° |
| O1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1A | 60.0° | 60.0° |
| C2 | O1 | C1 | H1B | 60.0° | 180.0° |
| O1 | C2 | C3 | H3 | 0.0° | 0.0° |
| O1 | C2 | C7 | H7 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C7 | C6 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H7 | 179.1° | 180.0° |
| C7 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C2 | C7 | C6 | C8 | 179.8° | 179.9° |
| C7 | C2 | C3 | H3 | 178.9° | 180.0° |
| C11 | N2 | C12 | HN2 | 120.0° | 124.0° |
| C11 | N2 | C12 | C9 | 19.0° | 50.3° |
| N2 | C11 | C10 | H11 | 120.0° | 120.1° |
| N2 | C11 | C10 | H11A | 120.0° | 120.0° |
| N2 | C11 | C10 | H10 | 170.9° | 69.1° |
| N2 | C11 | C10 | H10A | 69.0° | 170.2° |
| N2 | C11 | H11 | H11A | 119.8° | 120.0° |
| C11 | N2 | C12 | H12 | 101.0° | 169.8° |
| C11 | N2 | C12 | H12A | 139.0° | 69.5° |
| N2 | C12 | C9 | C8 | 170.7° | 164.2° |
| N2 | C12 | C9 | H12 | 120.0° | 119.6° |
| N2 | C12 | C9 | H12A | 120.0° | 119.7° |
| C12 | N2 | C11 | C10 | 46.7° | 71.5° |
| C12 | N2 | C11 | H11 | 166.6° | 48.7° |
| C12 | N2 | C11 | H11A | 73.3° | 168.6° |
| N2 | C12 | H12 | H12A | 116.9° | 120.7° |
| O2 | C15 | C14 | O3 | 179.9° | 179.9° |
| O2 | C15 | C14 | C13 | 0.7° | 0.0° |
| O2 | C15 | C14 | C16 | 179.6° | 180.0° |
| O2 | C15 | C16 | C17 | 0.1° | 0.1° |
| O2 | C15 | C16 | C21 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| O3 | C14 | C13 | C8 | 0.6° | 0.1° |
| O3 | C14 | C13 | C15 | 179.2° | 179.9° |
| O3 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | O3 | C21 | C16 | 0.1° | 0.1° |
| C14 | O3 | C21 | C20 | 179.7° | 179.9° |
| O3 | C14 | C13 | H13 | 179.5° | 180.0° |
| C21 | O3 | C14 | C13 | 179.6° | 180.0° |
| C21 | O3 | C14 | C15 | 0.3° | 0.1° |
| O3 | C21 | C16 | C15 | 0.2° | 0.1° |
| O3 | C21 | C16 | C17 | 179.8° | 180.0° |
| O3 | C21 | C16 | C20 | 179.8° | 180.0° |
| O3 | C21 | C20 | C19 | 180.0° | 180.0° |
| O3 | C21 | C20 | H20 | 0.0° | 0.1° |
| C4 | C5 | C6 | C7 | 1.4° | 0.0° |
| C4 | C5 | C6 | C8 | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| O4 | C19 | C18 | C17 | 179.7° | 180.0° |
| O4 | C19 | C18 | C20 | 179.3° | 180.0° |
| O4 | C19 | C20 | C21 | 179.7° | 179.9° |
| O4 | C19 | C18 | H18 | 0.3° | 0.0° |
| O4 | C19 | C20 | H20 | 0.2° | 0.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C8 | C9 | 1.5° | 0.0° |
| C5 | C6 | C8 | C13 | 179.0° | 179.9° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| O5 | C17 | C16 | C15 | 0.1° | 0.1° |
| O5 | C17 | C16 | C18 | 179.9° | 179.9° |
| O5 | C17 | C16 | C21 | 179.9° | 180.0° |
| O5 | C17 | C18 | C19 | 179.9° | 179.9° |
| O5 | C17 | C18 | H18 | 0.1° | 0.0° |
| C7 | C6 | C8 | C9 | 178.1° | 180.0° |
| C7 | C6 | C8 | C13 | 0.6° | 0.1° |
| C6 | C8 | C9 | C13 | 177.8° | 180.0° |
| C6 | C8 | C9 | C12 | 179.4° | 179.8° |
| C6 | C8 | C13 | C14 | 14.3° | 50.0° |
| C8 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | C8 | C13 | H13 | 165.7° | 130.1° |
| C9 | C8 | C13 | C14 | 162.9° | 130.0° |
| C8 | C9 | C12 | H12 | 50.8° | 44.7° |
| C8 | C9 | C12 | H12A | 69.3° | 76.0° |
| C9 | C8 | C13 | H13 | 17.1° | 50.0° |
| C13 | C8 | C9 | C12 | 2.9° | 0.2° |
| C8 | C13 | C14 | H13 | 180.0° | 179.9° |
| C8 | C13 | C14 | C15 | 179.7° | 180.0° |
| C9 | C12 | N2 | HN2 | 139.0° | 73.7° |
| C9 | C12 | H12 | H12A | 116.9° | 120.8° |
| C10 | C11 | N2 | HN2 | 166.7° | 52.5° |
| C11 | C10 | H10 | H10A | 118.4° | 120.5° |
| C10 | C11 | H11 | H11A | 119.7° | 119.8° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 179.7° | 179.9° |
| C14 | C15 | C16 | C21 | 0.4° | 0.0° |
| C15 | C14 | C13 | H13 | 0.3° | 0.1° |
| C15 | C16 | C17 | C21 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 180.0° | 180.0° |
| C15 | C16 | C21 | C20 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.0° |
| C16 | C17 | O5 | HO5 | 180.0° | 90.0° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C21 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C16 | C21 | C20 | H20 | 179.7° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C18 | C17 | O5 | HO5 | 0.1° | 90.1° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | O4 | HO4 | 180.0° | 90.0° |
| C18 | C19 | C20 | H20 | 179.5° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | O4 | HO4 | 0.7° | 90.0° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| HN2 | N2 | C11 | H11 | 73.4° | 172.7° |
| HN2 | N2 | C11 | H11A | 46.7° | 67.3° |
| HN2 | N2 | C12 | H12 | 19.0° | 45.8° |
| HN2 | N2 | C12 | H12A | 101.0° | 166.5° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 69.1° | 170.8° |
| H10 | C10 | C11 | H11A | 50.9° | 50.9° |
| H10A | C10 | C11 | H11 | 50.9° | 50.1° |
| H10A | C10 | C11 | H11A | 171.0° | 69.8° |
