W9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | doub | 1.56Å | 1.70Å | |
| C2 | C3 | sing | 1.50Å | 1.41Å | |
| C3 | C4 | sing | 1.54Å | 1.45Å | |
| S1 | C5 | sing | 1.83Å | 1.66Å | |
| C4 | C5 | sing | 1.55Å | 1.41Å | |
| C3 | C6 | sing | 1.51Å | 1.45Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | N12 | sing | 1.32Å | 1.38Å | |
| N12 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.41Å | 1.46Å | |
| C13 | O15 | doub | 1.22Å | 1.22Å | |
| C14 | C16 | doub | 1.38Å | 1.36Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C14 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.55Å | 1.49Å | |
| C16 | C20 | sing | 1.41Å | 1.46Å | |
| C20 | O21 | doub | 1.22Å | 1.24Å | |
| C20 | O22 | sing | 1.35Å | 1.34Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H27 | sing | 1.08Å | 1.08Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| N12 | H30 | sing | 0.97Å | 1.00Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| O22 | H37 | sing | 0.97Å | 0.95Å | |
| S1 | H4 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C3 | 111.3° | 110.1° |
| C2 | S1 | C5 | 94.2° | 98.6° |
| S1 | C2 | N12 | 124.5° | 125.0° |
| C2 | S1 | H4 | 113.1° | 103.0° |
| C2 | C3 | C4 | 110.4° | 111.9° |
| C2 | C3 | C6 | 126.0° | 109.0° |
| C3 | C2 | N12 | 123.9° | 125.0° |
| C2 | C3 | H1 | 90.9° | 109.0° |
| C3 | C4 | C5 | 111.9° | 104.3° |
| C4 | C3 | C6 | 123.5° | 108.9° |
| C4 | C3 | H1 | 90.8° | 109.0° |
| C3 | C4 | H23 | 108.9° | 110.5° |
| C3 | C4 | H2 | 108.9° | 110.5° |
| S1 | C5 | C4 | 111.9° | 100.7° |
| S1 | C5 | H3 | 108.9° | 111.2° |
| S1 | C5 | H24 | 108.8° | 111.2° |
| C5 | S1 | H4 | 113.1° | 103.0° |
| C5 | C4 | H23 | 108.9° | 110.5° |
| C5 | C4 | H2 | 108.8° | 110.4° |
| C4 | C5 | H3 | 108.9° | 111.1° |
| C4 | C5 | H24 | 108.9° | 111.2° |
| C3 | C6 | C7 | 120.6° | 120.0° |
| C3 | C6 | C11 | 120.9° | 120.1° |
| C6 | C3 | H1 | 90.8° | 108.9° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | C11 | 118.4° | 120.0° |
| C6 | C7 | H25 | 119.9° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C8 | C7 | H25 | 119.9° | 120.0° |
| C7 | C8 | H26 | 119.5° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H26 | 119.5° | 120.0° |
| C8 | C9 | H27 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C10 | C9 | H27 | 120.2° | 120.0° |
| C9 | C10 | H28 | 120.4° | 120.0° |
| C6 | C11 | C10 | 121.4° | 120.1° |
| C6 | C11 | H29 | 119.3° | 120.0° |
| C11 | C10 | H28 | 120.4° | 120.0° |
| C10 | C11 | H29 | 119.3° | 119.9° |
| C2 | N12 | C13 | 122.7° | 120.0° |
| C2 | N12 | H30 | 118.7° | 120.0° |
| N12 | C13 | C14 | 119.1° | 120.0° |
| N12 | C13 | O15 | 119.8° | 120.0° |
| C13 | N12 | H30 | 118.6° | 120.0° |
| C14 | C13 | O15 | 121.1° | 120.0° |
| C13 | C14 | C16 | 130.1° | 125.0° |
| C13 | C14 | C19 | 118.7° | 125.1° |
| C14 | C16 | C17 | 109.0° | 109.9° |
| C16 | C14 | C19 | 111.0° | 109.9° |
| C14 | C16 | C20 | 131.5° | 125.1° |
| C16 | C17 | C18 | 105.4° | 105.1° |
| C17 | C16 | C20 | 119.5° | 125.1° |
| C16 | C17 | H31 | 110.5° | 110.3° |
| C16 | C17 | H32 | 110.5° | 110.3° |
| C17 | C18 | C19 | 105.6° | 102.3° |
| C18 | C17 | H31 | 110.5° | 110.3° |
| C18 | C17 | H32 | 110.5° | 110.3° |
| C17 | C18 | H33 | 110.4° | 110.8° |
| C17 | C18 | H34 | 110.4° | 110.8° |
| C14 | C19 | C18 | 104.3° | 105.1° |
| C14 | C19 | H36 | 110.7° | 110.3° |
| C14 | C19 | H35 | 110.7° | 110.3° |
| C19 | C18 | H33 | 110.4° | 111.0° |
| C19 | C18 | H34 | 110.4° | 110.7° |
| C18 | C19 | H36 | 110.7° | 110.5° |
| C18 | C19 | H35 | 110.7° | 110.3° |
| C16 | C20 | O21 | 129.2° | 120.0° |
| C16 | C20 | O22 | 113.2° | 120.0° |
| O21 | C20 | O22 | 117.2° | 120.0° |
| C20 | O22 | H37 | 109.5° | 113.9° |
| H23 | C4 | H2 | 109.5° | 110.5° |
| H3 | C5 | H24 | 109.5° | 111.1° |
| H31 | C17 | H32 | 109.5° | 110.4° |
| H33 | C18 | H34 | 109.5° | 110.9° |
| H36 | C19 | H35 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | N12 | 173.5° | 180.0° |
| S1 | C2 | C3 | C4 | 4.7° | 3.2° |
| C2 | S1 | C5 | H4 | 117.4° | 105.6° |
| C2 | S1 | C5 | C4 | 3.6° | 33.9° |
| S1 | C2 | C3 | C6 | 178.2° | 123.8° |
| S1 | C2 | N12 | C13 | 16.5° | 0.0° |
| S1 | C2 | C3 | H1 | 86.5° | 117.5° |
| C2 | S1 | C5 | H3 | 116.7° | 151.7° |
| C2 | S1 | C5 | H24 | 124.0° | 84.0° |
| S1 | C2 | N12 | H30 | 163.5° | 180.0° |
| C2 | C3 | C4 | C6 | 177.2° | 120.6° |
| C2 | C3 | C4 | H1 | 91.3° | 120.7° |
| C3 | C2 | S1 | C5 | 4.9° | 18.6° |
| C2 | C3 | C4 | C5 | 2.2° | 27.9° |
| C2 | C3 | C6 | H1 | 91.7° | 118.9° |
| C2 | C3 | C6 | C7 | 134.6° | 121.5° |
| C2 | C3 | C6 | C11 | 48.4° | 58.2° |
| C3 | C2 | N12 | C13 | 170.9° | 180.0° |
| C2 | C3 | C4 | H23 | 122.5° | 146.6° |
| C2 | C3 | C4 | H2 | 118.2° | 90.8° |
| C3 | C2 | N12 | H30 | 9.1° | 0.0° |
| C3 | C2 | S1 | H4 | 122.3° | 87.0° |
| C3 | C4 | C5 | S1 | 1.4° | 36.4° |
| C3 | C4 | C5 | H23 | 120.4° | 118.7° |
| C3 | C4 | C5 | H2 | 120.4° | 118.7° |
| C4 | C3 | C6 | H1 | 91.6° | 118.8° |
| C4 | C3 | C6 | C7 | 42.2° | 116.2° |
| C4 | C3 | C6 | C11 | 134.9° | 64.2° |
| C4 | C3 | C2 | N12 | 168.7° | 176.8° |
| C3 | C4 | H23 | H2 | 118.9° | 122.6° |
| C3 | C4 | C5 | H3 | 118.9° | 154.3° |
| C3 | C4 | C5 | H24 | 121.8° | 81.4° |
| S1 | C5 | C4 | H3 | 120.4° | 117.8° |
| S1 | C5 | C4 | H24 | 120.3° | 117.8° |
| C5 | S1 | C2 | N12 | 168.5° | 161.4° |
| S1 | C5 | C4 | H23 | 118.9° | 155.1° |
| S1 | C5 | C4 | H2 | 121.8° | 82.3° |
| S1 | C5 | H3 | H24 | 118.9° | 124.4° |
| C5 | C4 | C3 | C6 | 179.3° | 148.5° |
| C5 | C4 | C3 | H1 | 89.1° | 92.8° |
| C5 | C4 | H23 | H2 | 118.8° | 122.5° |
| C4 | C5 | H3 | H24 | 118.9° | 124.4° |
| C4 | C5 | S1 | H4 | 121.0° | 71.7° |
| C3 | C6 | C7 | C11 | 177.1° | 179.7° |
| C3 | C6 | C7 | C8 | 176.7° | 180.0° |
| C3 | C6 | C11 | C10 | 179.6° | 179.8° |
| C6 | C3 | C2 | N12 | 8.4° | 56.3° |
| C6 | C3 | C4 | H23 | 60.3° | 92.8° |
| C6 | C3 | C4 | H2 | 59.0° | 29.8° |
| C3 | C6 | C7 | H25 | 3.3° | 0.1° |
| C3 | C6 | C11 | H29 | 0.3° | 0.0° |
| C6 | C7 | C8 | H25 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 2.2° | 0.1° |
| C7 | C6 | C11 | C10 | 2.5° | 0.5° |
| C7 | C6 | C3 | H1 | 133.7° | 2.6° |
| C6 | C7 | C8 | H26 | 177.8° | 180.0° |
| C7 | C6 | C11 | H29 | 177.4° | 179.7° |
| C7 | C8 | C9 | H26 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | C11 | 0.4° | 0.3° |
| C7 | C8 | C9 | H27 | 179.1° | 180.0° |
| C8 | C9 | C10 | H27 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.0° | 0.2° |
| C9 | C8 | C7 | H25 | 177.8° | 180.0° |
| C8 | C9 | C10 | H28 | 178.0° | 180.0° |
| C9 | C10 | C11 | C6 | 3.8° | 0.4° |
| C9 | C10 | C11 | H28 | 180.0° | 179.9° |
| C10 | C9 | C8 | H26 | 179.1° | 180.0° |
| C9 | C10 | C11 | H29 | 176.2° | 179.7° |
| C6 | C11 | C10 | H29 | 180.0° | 179.8° |
| C11 | C6 | C3 | H1 | 43.3° | 177.1° |
| C11 | C6 | C7 | H25 | 179.6° | 179.8° |
| C6 | C11 | C10 | H28 | 176.2° | 179.7° |
| C11 | C10 | C9 | H27 | 178.0° | 179.8° |
| C2 | N12 | C13 | H30 | 180.0° | 180.0° |
| C2 | N12 | C13 | C14 | 175.8° | 180.0° |
| C2 | N12 | C13 | O15 | 3.7° | 0.0° |
| N12 | C2 | C3 | H1 | 100.0° | 62.5° |
| N12 | C2 | S1 | H4 | 51.1° | 93.1° |
| N12 | C13 | C14 | O15 | 179.5° | 180.0° |
| N12 | C13 | C14 | C16 | 18.2° | 75.7° |
| N12 | C13 | C14 | C19 | 167.2° | 104.6° |
| C13 | C14 | C16 | C19 | 174.9° | 179.7° |
| C13 | C14 | C16 | C17 | 176.1° | 180.0° |
| C13 | C14 | C19 | C18 | 170.3° | 162.9° |
| C13 | C14 | C16 | C20 | 5.7° | 0.1° |
| C14 | C13 | N12 | H30 | 4.2° | 0.0° |
| C13 | C14 | C19 | H36 | 51.2° | 78.1° |
| C13 | C14 | C19 | H35 | 70.5° | 44.1° |
| O15 | C13 | C14 | C16 | 161.3° | 104.2° |
| O15 | C13 | C14 | C19 | 13.3° | 75.4° |
| O15 | C13 | N12 | H30 | 176.3° | 180.0° |
| C14 | C16 | C17 | C20 | 178.5° | 180.0° |
| C14 | C16 | C17 | C18 | 12.2° | 17.0° |
| C16 | C14 | C19 | C18 | 14.1° | 17.4° |
| C14 | C16 | C20 | O21 | 26.3° | 5.5° |
| C14 | C16 | C20 | O22 | 161.1° | 174.4° |
| C14 | C16 | C17 | H31 | 107.2° | 135.9° |
| C14 | C16 | C17 | H32 | 131.5° | 101.9° |
| C16 | C14 | C19 | H36 | 133.2° | 101.7° |
| C16 | C14 | C19 | H35 | 105.1° | 136.2° |
| C16 | C17 | C18 | H31 | 119.4° | 118.9° |
| C16 | C17 | C18 | H32 | 119.4° | 118.9° |
| C17 | C16 | C14 | C19 | 1.2° | 0.2° |
| C16 | C17 | C18 | C19 | 20.5° | 26.3° |
| C17 | C16 | C20 | O21 | 151.8° | 174.5° |
| C17 | C16 | C20 | O22 | 20.8° | 5.5° |
| C16 | C17 | H31 | H32 | 121.9° | 122.1° |
| C16 | C17 | C18 | H33 | 139.9° | 92.2° |
| C16 | C17 | C18 | H34 | 98.9° | 144.3° |
| C17 | C18 | C19 | C14 | 20.9° | 26.4° |
| C17 | C18 | C19 | H33 | 119.4° | 118.3° |
| C17 | C18 | C19 | H34 | 119.4° | 118.1° |
| C18 | C17 | C16 | C20 | 166.3° | 163.0° |
| C18 | C17 | H31 | H32 | 121.9° | 122.2° |
| C17 | C18 | H33 | H34 | 121.8° | 123.5° |
| C17 | C18 | C19 | H36 | 140.0° | 92.5° |
| C17 | C18 | C19 | H35 | 98.3° | 145.2° |
| C14 | C19 | C18 | H36 | 119.2° | 118.9° |
| C14 | C19 | C18 | H35 | 119.2° | 118.8° |
| C19 | C14 | C16 | C20 | 179.4° | 179.8° |
| C14 | C19 | C18 | H33 | 140.3° | 91.9° |
| C14 | C19 | C18 | H34 | 98.5° | 144.5° |
| C14 | C19 | H36 | H35 | 122.4° | 122.1° |
| C19 | C18 | C17 | H31 | 98.9° | 145.1° |
| C19 | C18 | C17 | H32 | 139.8° | 92.6° |
| C19 | C18 | H33 | H34 | 121.8° | 123.5° |
| C18 | C19 | H36 | H35 | 122.4° | 122.2° |
| C16 | C20 | O21 | O22 | 172.3° | 180.0° |
| C20 | C16 | C17 | H31 | 74.3° | 44.1° |
| C20 | C16 | C17 | H32 | 46.9° | 78.1° |
| C16 | C20 | O22 | H37 | 173.5° | 180.0° |
| O21 | C20 | O22 | H37 | 0.0° | 0.0° |
| H1 | C3 | C4 | H23 | 31.3° | 25.9° |
| H1 | C3 | C4 | H2 | 150.5° | 148.5° |
| H23 | C4 | C5 | H3 | 120.7° | 87.0° |
| H23 | C4 | C5 | H24 | 1.4° | 37.3° |
| H2 | C4 | C5 | H3 | 1.4° | 35.5° |
| H2 | C4 | C5 | H24 | 117.8° | 159.8° |
| H3 | C5 | S1 | H4 | 0.7° | 46.1° |
| H24 | C5 | S1 | H4 | 118.6° | 170.5° |
| H25 | C7 | C8 | H26 | 2.2° | 0.1° |
| H26 | C8 | C9 | H27 | 0.9° | 0.0° |
| H27 | C9 | C10 | H28 | 2.0° | 0.0° |
| H28 | C10 | C11 | H29 | 3.8° | 0.1° |
| H31 | C17 | C18 | H33 | 20.5° | 26.7° |
| H31 | C17 | C18 | H34 | 141.7° | 96.8° |
| H32 | C17 | C18 | H33 | 100.8° | 148.9° |
| H32 | C17 | C18 | H34 | 20.4° | 25.4° |
| H33 | C18 | C19 | H36 | 100.6° | 149.2° |
| H33 | C18 | C19 | H35 | 21.1° | 26.9° |
| H34 | C18 | C19 | H36 | 20.6° | 25.6° |
| H34 | C18 | C19 | H35 | 142.3° | 96.7° |
