WY0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O1 | sing | 1.44Å | 1.46Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.52Å | 1.50Å | |
| C8 | C3 | sing | 1.51Å | 1.48Å | |
| C8 | C10 | sing | 1.52Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.39Å | |
| O2 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.44Å | |
| N2 | C18 | sing | 1.35Å | 1.38Å | |
| N2 | C16 | sing | 1.34Å | 1.42Å | |
| O3 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | C17 | sing | 1.52Å | 1.52Å | |
| O4 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | N3 | sing | 1.35Å | 1.34Å | |
| C17 | N3 | sing | 1.47Å | 1.45Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C8 | 104.2° | 102.5° |
| C7 | O1 | C4 | 108.2° | 109.3° |
| O1 | C7 | H7 | 110.8° | 110.8° |
| O1 | C7 | H8 | 110.8° | 110.8° |
| C7 | C8 | C9 | 121.3° | 122.3° |
| C7 | C8 | C3 | 104.5° | 103.2° |
| C7 | C8 | C10 | 120.2° | 122.1° |
| C8 | C7 | H7 | 110.8° | 110.8° |
| C8 | C7 | H8 | 110.7° | 110.8° |
| O1 | C4 | C5 | 125.6° | 129.8° |
| O1 | C4 | C3 | 112.4° | 111.4° |
| C5 | C4 | C3 | 122.0° | 118.9° |
| C4 | C5 | C6 | 117.6° | 120.5° |
| C4 | C5 | H4 | 121.2° | 119.8° |
| C4 | C3 | C8 | 107.1° | 106.5° |
| C4 | C3 | C2 | 120.4° | 120.6° |
| C5 | C6 | C1 | 120.9° | 120.4° |
| C6 | C5 | H4 | 121.2° | 119.8° |
| C5 | C6 | H9 | 119.6° | 119.8° |
| C9 | C8 | C3 | 123.1° | 122.8° |
| C9 | C8 | C10 | 59.8° | 60.6° |
| C8 | C9 | C10 | 60.1° | 59.7° |
| C8 | C9 | H5 | 120.0° | 117.6° |
| C8 | C9 | H6 | 120.0° | 117.6° |
| C3 | C8 | C10 | 123.6° | 122.6° |
| C8 | C3 | C2 | 132.5° | 132.9° |
| C8 | C10 | C9 | 60.1° | 59.7° |
| C8 | C10 | H1 | 120.0° | 117.5° |
| C8 | C10 | H2 | 120.0° | 117.6° |
| C9 | C10 | H1 | 120.0° | 117.6° |
| C9 | C10 | H2 | 120.0° | 117.5° |
| C10 | C9 | H5 | 120.0° | 117.6° |
| C10 | C9 | H6 | 120.0° | 117.5° |
| C3 | C2 | C1 | 118.5° | 120.0° |
| C3 | C2 | O2 | 118.6° | 120.0° |
| C6 | C1 | C2 | 120.5° | 119.7° |
| C1 | C6 | H9 | 119.5° | 119.8° |
| C6 | C1 | H10 | 119.7° | 120.2° |
| C1 | C2 | O2 | 122.9° | 120.0° |
| C2 | C1 | H10 | 119.7° | 120.1° |
| C2 | O2 | C11 | 119.3° | 118.0° |
| O2 | C11 | N1 | 118.8° | 119.7° |
| O2 | C11 | C12 | 116.4° | 119.6° |
| N1 | C11 | C12 | 124.8° | 120.7° |
| C11 | N1 | C15 | 117.1° | 121.8° |
| C11 | C12 | C13 | 117.6° | 119.2° |
| C11 | C12 | H14 | 121.2° | 120.4° |
| N1 | C15 | C14 | 122.7° | 120.7° |
| N1 | C15 | H12 | 118.7° | 119.6° |
| C12 | C13 | C14 | 119.1° | 118.4° |
| C12 | C13 | H13 | 120.5° | 120.8° |
| C13 | C12 | H14 | 121.2° | 120.4° |
| C15 | C14 | C13 | 118.7° | 119.2° |
| C15 | C14 | N2 | 120.8° | 120.3° |
| C14 | C15 | H12 | 118.7° | 119.7° |
| C13 | C14 | N2 | 120.5° | 120.4° |
| C14 | C13 | H13 | 120.4° | 120.8° |
| C14 | N2 | C18 | 125.4° | 124.2° |
| C14 | N2 | C16 | 124.4° | 124.1° |
| C18 | N2 | C16 | 110.2° | 111.7° |
| N2 | C18 | O3 | 125.6° | 127.2° |
| N2 | C18 | C17 | 107.2° | 105.7° |
| N2 | C16 | O4 | 124.8° | 123.8° |
| N2 | C16 | N3 | 107.6° | 112.4° |
| O3 | C18 | C17 | 127.2° | 127.2° |
| C18 | C17 | N3 | 101.5° | 103.6° |
| C18 | C17 | C19 | 112.1° | 110.6° |
| C18 | C17 | H11 | 109.4° | 110.7° |
| O4 | C16 | N3 | 127.6° | 123.8° |
| C16 | N3 | C17 | 113.1° | 106.6° |
| C16 | N3 | H3 | 123.4° | 126.6° |
| N3 | C17 | C19 | 113.6° | 110.6° |
| C17 | N3 | H3 | 123.4° | 126.7° |
| N3 | C17 | H11 | 110.5° | 110.6° |
| C17 | C19 | C20 | 113.2° | 109.5° |
| C19 | C17 | H11 | 109.4° | 110.6° |
| C17 | C19 | H18 | 108.5° | 109.5° |
| C17 | C19 | H19 | 108.5° | 109.5° |
| C19 | C20 | H15 | 109.5° | 109.5° |
| C19 | C20 | H16 | 109.5° | 109.5° |
| C19 | C20 | H17 | 109.5° | 109.4° |
| C20 | C19 | H18 | 108.5° | 109.5° |
| C20 | C19 | H19 | 108.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 115.5° |
| H5 | C9 | H6 | 109.5° | 115.6° |
| H7 | C7 | H8 | 109.5° | 110.8° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H17 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | H7 | 119.2° | 118.3° |
| O1 | C7 | C8 | H8 | 119.2° | 118.3° |
| C7 | O1 | C4 | C5 | 167.8° | 161.9° |
| C7 | O1 | C4 | C3 | 12.4° | 18.7° |
| O1 | C7 | C8 | C9 | 162.5° | 167.8° |
| O1 | C7 | C8 | C3 | 17.8° | 24.2° |
| O1 | C7 | C8 | C10 | 126.6° | 119.0° |
| O1 | C7 | H7 | H8 | 122.5° | 123.5° |
| C8 | C7 | O1 | C4 | 18.6° | 26.6° |
| C7 | C8 | C3 | C4 | 11.1° | 14.4° |
| C7 | C8 | C9 | C3 | 138.2° | 136.7° |
| C7 | C8 | C9 | C10 | 109.2° | 111.4° |
| C7 | C8 | C3 | C10 | 142.8° | 143.0° |
| C7 | C8 | C3 | C2 | 168.0° | 165.0° |
| C7 | C8 | C10 | H1 | 139.6° | 4.3° |
| C7 | C8 | C10 | H2 | 1.3° | 141.0° |
| C7 | C8 | C9 | H5 | 0.3° | 141.1° |
| C7 | C8 | C9 | H6 | 141.3° | 4.1° |
| C8 | C7 | H7 | H8 | 122.4° | 123.4° |
| O1 | C4 | C5 | C3 | 179.7° | 179.3° |
| O1 | C4 | C5 | C6 | 180.0° | 178.9° |
| O1 | C4 | C3 | C8 | 0.4° | 1.7° |
| O1 | C4 | C3 | C2 | 179.7° | 178.8° |
| O1 | C4 | C5 | H4 | 0.0° | 1.1° |
| C4 | O1 | C7 | H7 | 137.8° | 91.6° |
| C4 | O1 | C7 | H8 | 100.5° | 144.9° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 179.8° | 178.9° |
| C5 | C4 | C3 | C2 | 0.6° | 0.6° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.4° |
| C4 | C3 | C8 | C9 | 155.0° | 157.8° |
| C4 | C3 | C8 | C2 | 179.1° | 179.4° |
| C4 | C3 | C8 | C10 | 131.7° | 128.5° |
| C4 | C3 | C2 | C1 | 0.6° | 0.4° |
| C4 | C3 | C2 | O2 | 179.6° | 179.5° |
| C3 | C4 | C5 | H4 | 179.7° | 179.6° |
| C5 | C6 | C1 | H9 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.2° |
| C5 | C6 | C1 | H10 | 179.9° | 179.8° |
| C9 | C8 | C3 | C10 | 73.3° | 73.6° |
| C8 | C9 | C10 | H5 | 109.5° | 107.4° |
| C8 | C9 | C10 | H6 | 109.5° | 107.5° |
| C9 | C8 | C3 | C2 | 24.1° | 21.6° |
| C9 | C8 | C10 | H1 | 109.5° | 107.4° |
| C9 | C8 | C10 | H2 | 109.5° | 107.3° |
| C8 | C9 | H5 | H6 | 144.7° | 145.9° |
| C9 | C8 | C7 | H7 | 78.4° | 49.5° |
| C9 | C8 | C7 | H8 | 43.3° | 73.9° |
| C8 | C3 | C2 | C1 | 179.6° | 178.9° |
| C8 | C3 | C2 | O2 | 0.6° | 1.2° |
| C3 | C8 | C10 | H1 | 2.3° | 140.4° |
| C3 | C8 | C10 | H2 | 138.7° | 4.8° |
| C3 | C8 | C9 | H5 | 137.9° | 4.5° |
| C3 | C8 | C9 | H6 | 3.2° | 140.7° |
| C3 | C8 | C7 | H7 | 136.9° | 94.1° |
| C3 | C8 | C7 | H8 | 101.4° | 142.5° |
| C10 | C8 | C3 | C2 | 49.2° | 52.1° |
| C8 | C10 | H1 | H2 | 144.6° | 145.9° |
| C10 | C8 | C7 | H7 | 7.4° | 122.7° |
| C10 | C8 | C7 | H8 | 114.2° | 0.7° |
| C9 | C10 | H1 | H2 | 144.7° | 145.8° |
| C10 | C9 | H5 | H6 | 144.7° | 145.8° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C3 | C2 | C1 | O2 | 179.8° | 179.9° |
| C3 | C2 | O2 | C11 | 102.0° | 88.4° |
| C3 | C2 | C1 | H10 | 179.7° | 180.0° |
| C6 | C1 | C2 | H10 | 180.0° | 180.0° |
| C6 | C1 | C2 | O2 | 179.8° | 179.9° |
| C1 | C6 | C5 | H4 | 179.9° | 180.0° |
| C1 | C2 | O2 | C11 | 77.8° | 91.7° |
| C2 | C1 | C6 | H9 | 179.9° | 179.8° |
| C2 | O2 | C11 | N1 | 16.9° | 4.9° |
| C2 | O2 | C11 | C12 | 163.5° | 175.1° |
| O2 | C2 | C1 | H10 | 0.1° | 0.1° |
| O2 | C11 | N1 | C12 | 179.6° | 180.0° |
| O2 | C11 | N1 | C15 | 179.7° | 180.0° |
| O2 | C11 | C12 | C13 | 179.9° | 180.0° |
| O2 | C11 | C12 | H14 | 0.1° | 0.0° |
| N1 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | N1 | C15 | C14 | 0.1° | 0.0° |
| C11 | N1 | C15 | H12 | 179.9° | 180.0° |
| N1 | C11 | C12 | H14 | 179.7° | 180.0° |
| C12 | C11 | N1 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| N1 | C15 | C14 | H12 | 180.0° | 179.9° |
| N1 | C15 | C14 | C13 | 0.1° | 0.0° |
| N1 | C15 | C14 | N2 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N2 | 179.9° | 180.0° |
| C15 | C14 | C13 | N2 | 180.0° | 180.0° |
| C15 | C14 | N2 | C18 | 32.2° | 6.3° |
| C15 | C14 | N2 | C16 | 148.4° | 173.4° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C13 | C14 | N2 | C18 | 147.8° | 173.7° |
| C13 | C14 | N2 | C16 | 31.6° | 6.6° |
| C13 | C14 | C15 | H12 | 179.9° | 180.0° |
| C14 | C13 | C12 | H14 | 179.7° | 179.9° |
| C14 | N2 | C18 | C16 | 179.4° | 179.7° |
| C14 | N2 | C18 | O3 | 6.0° | 0.4° |
| C14 | N2 | C18 | C17 | 173.8° | 179.7° |
| C14 | N2 | C16 | O4 | 4.8° | 0.3° |
| C14 | N2 | C16 | N3 | 175.4° | 179.7° |
| N2 | C14 | C15 | H12 | 0.1° | 0.0° |
| N2 | C14 | C13 | H13 | 0.1° | 0.0° |
| N2 | C18 | O3 | C17 | 179.8° | 179.9° |
| C18 | N2 | C16 | O4 | 175.7° | 180.0° |
| C18 | N2 | C16 | N3 | 4.1° | 0.0° |
| N2 | C18 | C17 | N3 | 4.9° | 0.0° |
| N2 | C18 | C17 | C19 | 116.7° | 118.5° |
| N2 | C18 | C17 | H11 | 121.7° | 118.5° |
| C16 | N2 | C18 | O3 | 174.5° | 179.9° |
| C16 | N2 | C18 | C17 | 5.7° | 0.0° |
| N2 | C16 | O4 | N3 | 179.8° | 180.0° |
| N2 | C16 | N3 | C17 | 0.7° | 0.0° |
| N2 | C16 | N3 | H3 | 179.4° | 180.0° |
| O3 | C18 | C17 | N3 | 175.3° | 179.9° |
| O3 | C18 | C17 | C19 | 63.1° | 61.5° |
| O3 | C18 | C17 | H11 | 58.5° | 61.4° |
| C18 | C17 | N3 | C16 | 2.6° | 0.0° |
| C18 | C17 | N3 | C19 | 120.5° | 118.6° |
| C18 | C17 | N3 | H11 | 116.0° | 118.6° |
| C18 | C17 | C19 | H11 | 121.6° | 123.0° |
| C18 | C17 | C19 | C20 | 92.0° | 179.4° |
| C18 | C17 | N3 | H3 | 177.4° | 180.0° |
| C18 | C17 | C19 | H18 | 28.5° | 59.3° |
| C18 | C17 | C19 | H19 | 147.4° | 60.6° |
| O4 | C16 | N3 | C17 | 179.2° | 180.0° |
| O4 | C16 | N3 | H3 | 0.8° | 0.0° |
| C16 | N3 | C17 | H3 | 180.0° | 180.0° |
| C16 | N3 | C17 | C19 | 117.9° | 118.5° |
| C16 | N3 | C17 | H11 | 118.6° | 118.6° |
| N3 | C17 | C19 | H11 | 124.0° | 122.8° |
| N3 | C17 | C19 | C20 | 153.6° | 66.4° |
| N3 | C17 | C19 | H18 | 85.8° | 173.5° |
| N3 | C17 | C19 | H19 | 33.0° | 53.6° |
| C17 | C19 | C20 | H18 | 120.5° | 120.1° |
| C17 | C19 | C20 | H19 | 120.6° | 120.0° |
| C19 | C17 | N3 | H3 | 62.1° | 61.4° |
| C17 | C19 | C20 | H15 | 180.0° | 180.0° |
| C17 | C19 | C20 | H16 | 60.0° | 60.0° |
| C17 | C19 | C20 | H17 | 60.0° | 60.1° |
| C17 | C19 | H18 | H19 | 118.3° | 120.0° |
| C20 | C19 | C17 | H11 | 29.6° | 56.4° |
| C19 | C20 | H15 | H16 | 120.0° | 120.0° |
| C19 | C20 | H15 | H17 | 120.0° | 119.9° |
| C19 | C20 | H16 | H17 | 120.0° | 120.0° |
| C20 | C19 | H18 | H19 | 118.3° | 119.9° |
| H1 | C10 | C9 | H5 | 141.0° | 145.2° |
| H1 | C10 | C9 | H6 | 0.0° | 0.1° |
| H2 | C10 | C9 | H5 | 0.0° | 0.0° |
| H2 | C10 | C9 | H6 | 141.0° | 145.0° |
| H3 | N3 | C17 | H11 | 61.4° | 61.4° |
| H4 | C5 | C6 | H9 | 0.1° | 0.0° |
| H9 | C6 | C1 | H10 | 0.1° | 0.2° |
| H11 | C17 | C19 | H18 | 150.1° | 63.6° |
| H11 | C17 | C19 | H19 | 91.0° | 176.4° |
| H13 | C13 | C12 | H14 | 0.3° | 0.0° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H15 | C20 | C19 | H18 | 59.4° | 59.9° |
| H15 | C20 | C19 | H19 | 59.4° | 60.0° |
| H16 | C20 | C19 | H18 | 179.4° | 179.9° |
| H16 | C20 | C19 | H19 | 60.6° | 60.0° |
| H17 | C20 | C19 | H18 | 60.5° | 60.0° |
| H17 | C20 | C19 | H19 | 179.4° | 179.9° |
