WY9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| O3 | C15 | sing | 1.43Å | 1.42Å | |
| O3 | C14 | sing | 1.36Å | 1.36Å | |
| C12 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C8 | sing | 1.36Å | 1.36Å | |
| C8 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.44Å | |
| N2 | C18 | sing | 1.35Å | 1.39Å | |
| N2 | C4 | sing | 1.34Å | 1.41Å | |
| O4 | C18 | doub | 1.21Å | 1.20Å | |
| C18 | C3 | sing | 1.52Å | 1.52Å | |
| O1 | C4 | doub | 1.22Å | 1.21Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C14 | 120.7° | 119.9° |
| C13 | C12 | C11 | 121.4° | 120.0° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.4° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C15 | O3 | C14 | 117.9° | 117.0° |
| O3 | C15 | H13 | 109.5° | 109.5° |
| O3 | C15 | H14 | 109.5° | 109.5° |
| O3 | C15 | H15 | 109.5° | 109.5° |
| O3 | C14 | C12 | 115.7° | 120.0° |
| O3 | C14 | C16 | 123.3° | 120.1° |
| C14 | C12 | C11 | 117.9° | 120.1° |
| C12 | C14 | C16 | 121.0° | 119.9° |
| C12 | C11 | C10 | 121.5° | 120.1° |
| C12 | C11 | H9 | 119.3° | 119.9° |
| C14 | C16 | C9 | 119.0° | 119.9° |
| C14 | C16 | H16 | 120.5° | 120.0° |
| C16 | C9 | C10 | 121.7° | 119.9° |
| C16 | C9 | O2 | 119.1° | 120.1° |
| C9 | C16 | H16 | 120.5° | 120.1° |
| C11 | C10 | C9 | 118.9° | 120.1° |
| C11 | C10 | H8 | 120.6° | 120.0° |
| C10 | C11 | H9 | 119.2° | 120.0° |
| C10 | C9 | O2 | 119.2° | 120.0° |
| C9 | C10 | H8 | 120.5° | 119.9° |
| C9 | O2 | C8 | 122.2° | 118.0° |
| O2 | C8 | N3 | 119.1° | 119.6° |
| O2 | C8 | C7 | 115.9° | 119.7° |
| N3 | C8 | C7 | 125.0° | 120.8° |
| C8 | N3 | C17 | 117.2° | 121.7° |
| C8 | C7 | C6 | 117.6° | 119.2° |
| C8 | C7 | H19 | 121.2° | 120.4° |
| N3 | C17 | C5 | 122.4° | 120.7° |
| N3 | C17 | H17 | 118.8° | 119.6° |
| C7 | C6 | C5 | 119.1° | 118.4° |
| C7 | C6 | H4 | 120.5° | 120.8° |
| C6 | C7 | H19 | 121.2° | 120.4° |
| C17 | C5 | C6 | 118.8° | 119.2° |
| C17 | C5 | N2 | 120.7° | 120.4° |
| C5 | C17 | H17 | 118.8° | 119.7° |
| C6 | C5 | N2 | 120.5° | 120.4° |
| C5 | C6 | H4 | 120.4° | 120.8° |
| C5 | N2 | C18 | 125.6° | 124.2° |
| C5 | N2 | C4 | 125.7° | 124.2° |
| C18 | N2 | C4 | 108.7° | 111.6° |
| N2 | C18 | O4 | 125.6° | 127.1° |
| N2 | C18 | C3 | 107.8° | 105.7° |
| N2 | C4 | O1 | 125.6° | 123.8° |
| N2 | C4 | N1 | 107.7° | 112.5° |
| O4 | C18 | C3 | 126.6° | 127.2° |
| C18 | C3 | N1 | 100.6° | 103.6° |
| C18 | C3 | C2 | 111.2° | 110.6° |
| C18 | C3 | H18 | 111.7° | 110.6° |
| O1 | C4 | N1 | 126.7° | 123.7° |
| C4 | N1 | C3 | 113.1° | 106.6° |
| C4 | N1 | H3 | 123.4° | 126.7° |
| N1 | C3 | C2 | 108.6° | 110.6° |
| C3 | N1 | H3 | 123.4° | 126.7° |
| N1 | C3 | H18 | 112.7° | 110.6° |
| C3 | C2 | C1 | 114.1° | 109.4° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | H18 | 111.6° | 110.6° |
| C1 | C2 | H1 | 108.3° | 109.5° |
| C1 | C2 | H2 | 108.3° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.4° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C14 | O3 | 0.1° | 0.0° |
| C13 | C12 | C14 | C11 | 179.9° | 180.0° |
| C13 | C12 | C14 | C16 | 179.6° | 179.9° |
| C13 | C12 | C11 | C10 | 179.7° | 179.9° |
| C13 | C12 | C11 | H9 | 0.3° | 0.1° |
| C12 | C13 | H10 | H11 | 120.0° | 119.9° |
| C12 | C13 | H10 | H12 | 120.0° | 120.1° |
| C12 | C13 | H11 | H12 | 120.0° | 120.0° |
| C15 | O3 | C14 | C12 | 159.2° | 180.0° |
| C15 | O3 | C14 | C16 | 21.0° | 0.0° |
| O3 | C15 | H13 | H14 | 120.0° | 120.0° |
| O3 | C15 | H13 | H15 | 120.0° | 120.0° |
| O3 | C15 | H14 | H15 | 120.0° | 120.1° |
| O3 | C14 | C12 | C16 | 179.8° | 180.0° |
| O3 | C14 | C12 | C11 | 180.0° | 180.0° |
| O3 | C14 | C16 | C9 | 179.7° | 179.7° |
| C14 | O3 | C15 | H13 | 180.0° | 60.0° |
| C14 | O3 | C15 | H14 | 60.0° | 60.0° |
| C14 | O3 | C15 | H15 | 60.0° | 180.0° |
| O3 | C14 | C16 | H16 | 0.2° | 0.0° |
| C12 | C14 | C16 | C9 | 0.5° | 0.3° |
| C14 | C12 | C11 | C10 | 0.1° | 0.0° |
| C14 | C12 | C11 | H9 | 179.9° | 179.9° |
| C14 | C12 | C13 | H10 | 90.1° | 90.0° |
| C14 | C12 | C13 | H11 | 149.9° | 150.1° |
| C14 | C12 | C13 | H12 | 29.9° | 30.0° |
| C12 | C14 | C16 | H16 | 179.5° | 180.0° |
| C11 | C12 | C14 | C16 | 0.2° | 0.0° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | H8 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 90.0° | 90.0° |
| C11 | C12 | C13 | H11 | 29.9° | 29.9° |
| C11 | C12 | C13 | H12 | 149.9° | 150.0° |
| C14 | C16 | C9 | H16 | 180.0° | 179.7° |
| C14 | C16 | C9 | C10 | 0.7° | 0.6° |
| C14 | C16 | C9 | O2 | 179.5° | 180.0° |
| C16 | C9 | C10 | C11 | 0.6° | 0.6° |
| C16 | C9 | C10 | O2 | 178.8° | 179.4° |
| C16 | C9 | O2 | C8 | 99.4° | 75.2° |
| C16 | C9 | C10 | H8 | 179.4° | 179.7° |
| C11 | C10 | C9 | H8 | 180.0° | 179.8° |
| C11 | C10 | C9 | O2 | 179.4° | 180.0° |
| C10 | C9 | O2 | C8 | 81.8° | 105.4° |
| C9 | C10 | C11 | H9 | 179.7° | 179.8° |
| C10 | C9 | C16 | H16 | 179.3° | 179.7° |
| C9 | O2 | C8 | N3 | 0.8° | 5.1° |
| C9 | O2 | C8 | C7 | 179.3° | 175.2° |
| O2 | C9 | C10 | H8 | 0.6° | 0.2° |
| O2 | C9 | C16 | H16 | 0.5° | 0.3° |
| O2 | C8 | N3 | C7 | 179.9° | 179.7° |
| O2 | C8 | N3 | C17 | 179.5° | 180.0° |
| O2 | C8 | C7 | C6 | 179.8° | 180.0° |
| O2 | C8 | C7 | H19 | 0.2° | 0.4° |
| N3 | C8 | C7 | C6 | 0.0° | 0.3° |
| C8 | N3 | C17 | C5 | 0.4° | 0.0° |
| C8 | N3 | C17 | H17 | 179.6° | 180.0° |
| N3 | C8 | C7 | H19 | 179.9° | 179.9° |
| C7 | C8 | N3 | C17 | 0.4° | 0.3° |
| C8 | C7 | C6 | H19 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H4 | 179.7° | 180.0° |
| N3 | C17 | C5 | H17 | 180.0° | 180.0° |
| N3 | C17 | C5 | C6 | 0.1° | 0.2° |
| N3 | C17 | C5 | N2 | 179.8° | 179.9° |
| C7 | C6 | C5 | C17 | 0.2° | 0.2° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | N2 | 179.9° | 179.9° |
| C17 | C5 | C6 | N2 | 179.9° | 179.7° |
| C17 | C5 | N2 | C18 | 54.2° | 6.4° |
| C17 | C5 | N2 | C4 | 126.9° | 173.7° |
| C17 | C5 | C6 | H4 | 179.7° | 179.8° |
| C6 | C5 | N2 | C18 | 125.9° | 173.9° |
| C6 | C5 | N2 | C4 | 53.0° | 6.0° |
| C6 | C5 | C17 | H17 | 179.9° | 179.7° |
| C5 | C6 | C7 | H19 | 179.8° | 179.7° |
| C5 | N2 | C18 | C4 | 179.0° | 179.9° |
| C5 | N2 | C18 | O4 | 14.7° | 0.1° |
| C5 | N2 | C18 | C3 | 165.5° | 180.0° |
| C5 | N2 | C4 | O1 | 16.1° | 0.2° |
| C5 | N2 | C4 | N1 | 164.0° | 180.0° |
| N2 | C5 | C6 | H4 | 0.2° | 0.1° |
| N2 | C5 | C17 | H17 | 0.2° | 0.0° |
| N2 | C18 | O4 | C3 | 179.7° | 179.9° |
| C18 | N2 | C4 | O1 | 164.8° | 179.7° |
| C18 | N2 | C4 | N1 | 15.1° | 0.0° |
| N2 | C18 | C3 | N1 | 6.9° | 0.0° |
| N2 | C18 | C3 | C2 | 107.9° | 118.5° |
| N2 | C18 | C3 | H18 | 126.7° | 118.6° |
| C4 | N2 | C18 | O4 | 166.3° | 180.0° |
| C4 | N2 | C18 | C3 | 13.5° | 0.1° |
| N2 | C4 | O1 | N1 | 179.8° | 179.7° |
| N2 | C4 | N1 | C3 | 10.6° | 0.0° |
| N2 | C4 | N1 | H3 | 169.4° | 180.0° |
| O4 | C18 | C3 | N1 | 172.8° | 180.0° |
| O4 | C18 | C3 | C2 | 72.3° | 61.4° |
| O4 | C18 | C3 | H18 | 53.1° | 61.5° |
| C18 | C3 | N1 | C4 | 2.4° | 0.0° |
| C18 | C3 | N1 | C2 | 116.8° | 118.5° |
| C18 | C3 | N1 | H18 | 119.1° | 118.5° |
| C18 | C3 | C2 | H18 | 125.5° | 122.9° |
| C18 | C3 | C2 | C1 | 118.1° | 174.9° |
| C18 | C3 | C2 | H1 | 2.5° | 65.1° |
| C18 | C3 | C2 | H2 | 121.2° | 55.0° |
| C18 | C3 | N1 | H3 | 177.6° | 180.0° |
| O1 | C4 | N1 | C3 | 169.2° | 179.7° |
| O1 | C4 | N1 | H3 | 10.7° | 0.3° |
| C4 | N1 | C3 | H3 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 119.2° | 118.5° |
| C4 | N1 | C3 | H18 | 116.7° | 118.5° |
| N1 | C3 | C2 | H18 | 124.7° | 123.0° |
| N1 | C3 | C2 | C1 | 132.1° | 70.9° |
| N1 | C3 | C2 | H1 | 107.3° | 49.1° |
| N1 | C3 | C2 | H2 | 11.4° | 169.2° |
| C3 | C2 | C1 | H1 | 120.7° | 120.0° |
| C3 | C2 | C1 | H2 | 120.7° | 120.0° |
| C3 | C2 | H1 | H2 | 117.9° | 120.1° |
| C2 | C3 | N1 | H3 | 60.8° | 61.5° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C1 | C2 | H1 | H2 | 117.9° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.1° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H18 | 7.3° | 52.1° |
| H1 | C2 | C1 | H5 | 59.3° | 60.0° |
| H1 | C2 | C1 | H6 | 179.3° | 60.0° |
| H1 | C2 | C1 | H7 | 60.7° | 180.0° |
| H1 | C2 | C3 | H18 | 128.0° | 172.1° |
| H2 | C2 | C1 | H5 | 59.3° | 60.1° |
| H2 | C2 | C1 | H6 | 60.7° | 180.0° |
| H2 | C2 | C1 | H7 | 179.3° | 60.0° |
| H2 | C2 | C3 | H18 | 113.4° | 67.8° |
| H3 | N1 | C3 | H18 | 63.3° | 61.5° |
| H4 | C6 | C7 | H19 | 0.3° | 0.3° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | C11 | H9 | 0.3° | 0.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C15 | H14 | H15 | 120.0° | 120.0° |
