W9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.55Å | 1.50Å | |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.55Å | 1.49Å | |
| O22 | C20 | doub | 1.21Å | 1.34Å | |
| C16 | C20 | sing | 1.47Å | 1.46Å | |
| C16 | C14 | doub | 1.34Å | 1.36Å | |
| C20 | O21 | sing | 1.35Å | 1.24Å | |
| C19 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.48Å | 1.46Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.36Å | |
| C13 | O15 | doub | 1.22Å | 1.22Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | C2 | sing | 1.39Å | 1.38Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.45Å | |
| C2 | C3 | doub | 1.37Å | 1.41Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.66Å | Aromatic |
| C4 | C5 | doub | 1.33Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| O21 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 105.4° | 104.9° |
| C17 | C18 | C19 | 105.6° | 101.8° |
| C18 | C17 | H9 | 110.5° | 110.4° |
| C18 | C17 | H10 | 110.5° | 110.4° |
| C17 | C18 | H11 | 110.4° | 110.9° |
| C17 | C18 | H12 | 110.4° | 110.9° |
| C17 | C16 | C20 | 119.5° | 124.8° |
| C17 | C16 | C14 | 109.0° | 110.5° |
| C16 | C17 | H9 | 110.5° | 110.2° |
| C16 | C17 | H10 | 110.5° | 110.5° |
| C18 | C19 | C14 | 104.3° | 104.9° |
| C19 | C18 | H11 | 110.4° | 111.2° |
| C19 | C18 | H12 | 110.4° | 110.8° |
| C18 | C19 | H13 | 110.7° | 110.4° |
| C18 | C19 | H14 | 110.7° | 110.3° |
| O22 | C20 | C16 | 113.2° | 120.0° |
| O22 | C20 | O21 | 117.2° | 120.0° |
| C20 | C16 | C14 | 131.5° | 124.8° |
| C16 | C20 | O21 | 129.2° | 120.0° |
| C16 | C14 | C19 | 111.0° | 110.5° |
| C16 | C14 | C13 | 130.1° | 124.7° |
| C20 | O21 | H15 | 109.5° | 117.0° |
| C19 | C14 | C13 | 118.7° | 124.8° |
| C14 | C19 | H13 | 110.7° | 110.7° |
| C14 | C19 | H14 | 110.7° | 110.1° |
| C14 | C13 | N12 | 119.1° | 120.0° |
| C14 | C13 | O15 | 121.1° | 120.0° |
| C9 | C10 | C11 | 119.3° | 120.1° |
| C10 | C9 | C8 | 119.6° | 120.3° |
| C10 | C9 | H5 | 120.2° | 119.9° |
| C9 | C10 | H6 | 120.4° | 119.9° |
| C10 | C11 | C6 | 121.4° | 119.9° |
| C11 | C10 | H6 | 120.4° | 120.0° |
| C10 | C11 | H7 | 119.3° | 120.0° |
| N12 | C13 | O15 | 119.8° | 120.0° |
| C13 | N12 | C2 | 122.7° | 120.0° |
| C13 | N12 | H8 | 118.6° | 120.0° |
| C9 | C8 | C7 | 121.0° | 120.1° |
| C9 | C8 | H4 | 119.5° | 120.0° |
| C8 | C9 | H5 | 120.2° | 119.8° |
| N12 | C2 | C3 | 123.9° | 125.3° |
| N12 | C2 | S1 | 124.5° | 125.3° |
| C2 | N12 | H8 | 118.7° | 120.0° |
| C11 | C6 | C7 | 118.4° | 119.7° |
| C11 | C6 | C3 | 120.9° | 120.1° |
| C6 | C11 | H7 | 119.3° | 120.1° |
| C8 | C7 | C6 | 120.2° | 119.8° |
| C8 | C7 | H3 | 119.9° | 120.1° |
| C7 | C8 | H4 | 119.5° | 119.9° |
| C7 | C6 | C3 | 120.6° | 120.1° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| C6 | C3 | C2 | 126.0° | 123.0° |
| C6 | C3 | C4 | 123.5° | 123.0° |
| C3 | C2 | S1 | 111.3° | 109.4° |
| C2 | C3 | C4 | 110.4° | 114.0° |
| C2 | S1 | C5 | 94.2° | 91.3° |
| C3 | C4 | C5 | 111.9° | 115.1° |
| C3 | C4 | H1 | 124.1° | 122.4° |
| S1 | C5 | C4 | 111.9° | 110.3° |
| S1 | C5 | H2 | 124.1° | 124.9° |
| C5 | C4 | H1 | 124.0° | 122.5° |
| C4 | C5 | H2 | 124.1° | 124.9° |
| H9 | C17 | H10 | 109.5° | 110.4° |
| H11 | C18 | H12 | 109.5° | 110.9° |
| H13 | C19 | H14 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H9 | 119.4° | 118.8° |
| C18 | C17 | C16 | H10 | 119.4° | 119.0° |
| C17 | C18 | C19 | H11 | 119.4° | 118.1° |
| C17 | C18 | C19 | H12 | 119.4° | 118.0° |
| C18 | C17 | C16 | C20 | 166.3° | 163.3° |
| C18 | C17 | C16 | C14 | 12.2° | 16.7° |
| C17 | C18 | C19 | C14 | 20.9° | 25.7° |
| C18 | C17 | H9 | H10 | 121.9° | 122.3° |
| C17 | C18 | H11 | H12 | 121.8° | 123.7° |
| C17 | C18 | C19 | H13 | 98.3° | 93.6° |
| C17 | C18 | C19 | H14 | 140.0° | 144.1° |
| C16 | C17 | C18 | C19 | 20.5° | 25.5° |
| C17 | C16 | C20 | O22 | 20.8° | 174.5° |
| C17 | C16 | C20 | C14 | 178.1° | 180.0° |
| C17 | C16 | C20 | O21 | 151.8° | 5.5° |
| C17 | C16 | C14 | C19 | 1.2° | 0.3° |
| C17 | C16 | C14 | C13 | 176.1° | 180.0° |
| C16 | C17 | H9 | H10 | 121.9° | 122.3° |
| C16 | C17 | C18 | H11 | 139.9° | 92.8° |
| C16 | C17 | C18 | H12 | 98.9° | 143.5° |
| C18 | C19 | C14 | C16 | 14.1° | 17.1° |
| C18 | C19 | C14 | H13 | 119.2° | 119.0° |
| C18 | C19 | C14 | H14 | 119.2° | 118.7° |
| C18 | C19 | C14 | C13 | 170.3° | 163.1° |
| C19 | C18 | C17 | H9 | 139.8° | 144.2° |
| C19 | C18 | C17 | H10 | 98.9° | 93.5° |
| C19 | C18 | H11 | H12 | 121.8° | 123.8° |
| C18 | C19 | H13 | H14 | 122.4° | 122.2° |
| O22 | C20 | C16 | O21 | 172.5° | 180.0° |
| O22 | C20 | C16 | C14 | 161.1° | 5.5° |
| O22 | C20 | O21 | H15 | 0.0° | 0.0° |
| C20 | C16 | C14 | C19 | 179.4° | 179.8° |
| C20 | C16 | C14 | C13 | 5.7° | 0.0° |
| C20 | C16 | C17 | H9 | 46.9° | 44.5° |
| C20 | C16 | C17 | H10 | 74.3° | 77.8° |
| C16 | C20 | O21 | H15 | 172.3° | 180.0° |
| C14 | C16 | C20 | O21 | 26.3° | 174.5° |
| C16 | C14 | C19 | C13 | 175.6° | 179.8° |
| C16 | C14 | C13 | N12 | 18.2° | 75.7° |
| C16 | C14 | C13 | O15 | 161.3° | 104.3° |
| C14 | C16 | C17 | H9 | 131.5° | 135.5° |
| C14 | C16 | C17 | H10 | 107.2° | 102.3° |
| C16 | C14 | C19 | H13 | 105.1° | 101.9° |
| C16 | C14 | C19 | H14 | 133.2° | 135.8° |
| C19 | C14 | C13 | N12 | 167.2° | 104.6° |
| C19 | C14 | C13 | O15 | 13.3° | 75.4° |
| C14 | C19 | C18 | H11 | 140.3° | 92.5° |
| C14 | C19 | C18 | H12 | 98.5° | 143.7° |
| C14 | C19 | H13 | H14 | 122.4° | 122.1° |
| C14 | C13 | N12 | O15 | 179.5° | 180.0° |
| C14 | C13 | N12 | C2 | 175.8° | 180.0° |
| C14 | C13 | N12 | H8 | 4.2° | 0.1° |
| C13 | C14 | C19 | H13 | 70.5° | 77.8° |
| C13 | C14 | C19 | H14 | 51.2° | 44.5° |
| C9 | C10 | C11 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 3.8° | 0.6° |
| C10 | C9 | C8 | C7 | 0.9° | 0.1° |
| C10 | C9 | C8 | H4 | 179.1° | 180.0° |
| C9 | C10 | C11 | H7 | 176.2° | 180.0° |
| C11 | C10 | C9 | C8 | 2.0° | 0.3° |
| C10 | C11 | C6 | H7 | 180.0° | 179.4° |
| C10 | C11 | C6 | C7 | 2.5° | 0.6° |
| C10 | C11 | C6 | C3 | 179.6° | 179.7° |
| C11 | C10 | C9 | H5 | 178.0° | 179.7° |
| C13 | N12 | C2 | H8 | 180.0° | 179.9° |
| C13 | N12 | C2 | C3 | 170.9° | 180.0° |
| C13 | N12 | C2 | S1 | 16.5° | 0.1° |
| O15 | C13 | N12 | C2 | 3.7° | 0.1° |
| O15 | C13 | N12 | H8 | 176.3° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 2.2° | 0.1° |
| C9 | C8 | C7 | H3 | 177.8° | 179.9° |
| C8 | C9 | C10 | H6 | 178.0° | 180.0° |
| N12 | C2 | C3 | C6 | 8.4° | 0.0° |
| N12 | C2 | C3 | S1 | 173.5° | 180.0° |
| N12 | C2 | C3 | C4 | 168.7° | 180.0° |
| N12 | C2 | S1 | C5 | 168.5° | 180.0° |
| C11 | C6 | C7 | C8 | 0.4° | 0.3° |
| C11 | C6 | C7 | C3 | 177.1° | 179.7° |
| C11 | C6 | C3 | C2 | 48.4° | 50.3° |
| C11 | C6 | C3 | C4 | 134.9° | 129.7° |
| C11 | C6 | C7 | H3 | 179.6° | 179.8° |
| C6 | C11 | C10 | H6 | 176.2° | 179.7° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C3 | 176.7° | 180.0° |
| C7 | C8 | C9 | H5 | 179.1° | 180.0° |
| C7 | C6 | C3 | C2 | 134.6° | 130.0° |
| C7 | C6 | C3 | C4 | 42.2° | 50.0° |
| C6 | C7 | C8 | H4 | 177.8° | 180.0° |
| C7 | C6 | C11 | H7 | 177.4° | 180.0° |
| C6 | C3 | C2 | C4 | 177.1° | 180.0° |
| C6 | C3 | C2 | S1 | 178.2° | 180.0° |
| C6 | C3 | C4 | C5 | 179.3° | 180.0° |
| C6 | C3 | C4 | H1 | 0.6° | 0.1° |
| C3 | C6 | C7 | H3 | 3.3° | 0.0° |
| C3 | C6 | C11 | H7 | 0.3° | 0.3° |
| C3 | C2 | S1 | C5 | 4.9° | 0.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.0° |
| C2 | C3 | C4 | H1 | 177.8° | 179.9° |
| C3 | C2 | N12 | H8 | 9.1° | 0.0° |
| S1 | C2 | C3 | C4 | 4.7° | 0.0° |
| C2 | S1 | C5 | C4 | 3.6° | 0.0° |
| C2 | S1 | C5 | H2 | 176.4° | 180.0° |
| S1 | C2 | N12 | H8 | 163.5° | 180.0° |
| C3 | C4 | C5 | S1 | 1.4° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H2 | 178.6° | 180.0° |
| S1 | C5 | C4 | H2 | 180.0° | 180.0° |
| S1 | C5 | C4 | H1 | 178.6° | 179.9° |
| H1 | C4 | C5 | H2 | 1.4° | 0.1° |
| H3 | C7 | C8 | H4 | 2.2° | 0.0° |
| H4 | C8 | C9 | H5 | 0.9° | 0.0° |
| H5 | C9 | C10 | H6 | 2.0° | 0.0° |
| H6 | C10 | C11 | H7 | 3.8° | 0.3° |
| H9 | C17 | C18 | H11 | 100.8° | 25.8° |
| H9 | C17 | C18 | H12 | 20.4° | 97.9° |
| H10 | C17 | C18 | H11 | 20.5° | 148.1° |
| H10 | C17 | C18 | H12 | 141.7° | 24.4° |
| H11 | C18 | C19 | H13 | 21.1° | 148.3° |
| H11 | C18 | C19 | H14 | 100.6° | 26.0° |
| H12 | C18 | C19 | H13 | 142.3° | 24.4° |
| H12 | C18 | C19 | H14 | 20.6° | 97.8° |
