WW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| N1 | C11 | sing | 1.46Å | 1.48Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| O2 | S1 | doub | 1.42Å | 1.53Å | |
| S1 | O1 | doub | 1.42Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H8O | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H8N | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H8Q | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H8R | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C11 | H8L | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H8M | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H8P | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å | |
| N2 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C6 | 117.6° | 120.2° |
| CL1 | C5 | C10 | 123.0° | 120.2° |
| C5 | C6 | C7 | 120.5° | 121.0° |
| C6 | C5 | C10 | 119.4° | 119.6° |
| C5 | C6 | H6 | 119.7° | 119.5° |
| C6 | C7 | C8 | 120.4° | 121.0° |
| C7 | C6 | H6 | 119.8° | 119.5° |
| C6 | C7 | H7 | 119.8° | 119.5° |
| C5 | C10 | C4 | 122.6° | 121.3° |
| C5 | C10 | C9 | 119.1° | 119.3° |
| C7 | C8 | C9 | 121.0° | 119.7° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | H8 | 119.5° | 120.1° |
| C4 | C10 | C9 | 118.3° | 119.4° |
| C10 | C4 | C3 | 120.4° | 119.7° |
| C10 | C4 | H4 | 119.8° | 120.1° |
| C10 | C9 | C8 | 119.6° | 119.4° |
| C10 | C9 | C1 | 120.2° | 119.3° |
| C8 | C9 | C1 | 120.2° | 121.3° |
| C9 | C8 | H8 | 119.5° | 120.2° |
| C4 | C3 | C2 | 120.6° | 121.0° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| C4 | C3 | H3 | 119.7° | 119.5° |
| C9 | C1 | C2 | 120.3° | 119.7° |
| C9 | C1 | S1 | 121.4° | 120.2° |
| C12 | C13 | C14 | 110.9° | 109.5° |
| C13 | C12 | C11 | 110.7° | 109.5° |
| C12 | C13 | H13 | 109.1° | 109.5° |
| C12 | C13 | H8O | 109.1° | 109.5° |
| C13 | C12 | H8M | 109.2° | 109.5° |
| C13 | C12 | H12 | 109.1° | 109.5° |
| C13 | C14 | C15 | 109.2° | 109.4° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | H8O | 109.1° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H8N | 109.5° | 109.5° |
| C12 | C11 | N1 | 110.9° | 109.5° |
| C12 | C11 | H8L | 109.1° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.4° |
| C11 | C12 | H8M | 109.1° | 109.5° |
| C11 | C12 | H12 | 109.1° | 109.5° |
| C3 | C2 | C1 | 120.2° | 121.0° |
| C3 | C2 | H21 | 119.9° | 119.5° |
| C2 | C3 | H3 | 119.7° | 119.5° |
| C2 | C1 | S1 | 118.2° | 120.2° |
| C1 | C2 | H21 | 119.9° | 119.5° |
| C1 | S1 | N1 | 109.4° | 107.2° |
| C1 | S1 | O2 | 109.4° | 106.4° |
| C1 | S1 | O1 | 109.5° | 106.4° |
| C14 | C15 | C16 | 109.7° | 109.4° |
| C15 | C14 | H14 | 109.5° | 109.4° |
| C15 | C14 | H8N | 109.6° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.4° |
| C14 | C15 | H8P | 109.4° | 109.5° |
| C11 | N1 | S1 | 111.1° | 120.0° |
| C11 | N1 | H18 | 109.1° | 120.0° |
| N1 | C11 | H8L | 109.1° | 109.5° |
| N1 | C11 | H11 | 109.1° | 109.5° |
| N1 | S1 | O2 | 110.0° | 106.4° |
| N1 | S1 | O1 | 109.5° | 106.4° |
| S1 | N1 | H18 | 109.0° | 120.0° |
| O2 | S1 | O1 | 109.1° | 123.1° |
| C15 | C16 | C17 | 111.1° | 109.4° |
| C15 | C16 | H16 | 109.0° | 109.5° |
| C15 | C16 | H8Q | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.4° | 109.5° |
| C16 | C15 | H8P | 109.4° | 109.5° |
| C16 | C17 | N2 | 110.7° | 109.5° |
| C17 | C16 | H16 | 109.1° | 109.5° |
| C17 | C16 | H8Q | 109.1° | 109.4° |
| C16 | C17 | H17 | 109.1° | 109.4° |
| C16 | C17 | H8R | 109.1° | 109.5° |
| N2 | C17 | H17 | 109.2° | 109.5° |
| N2 | C17 | H8R | 109.2° | 109.5° |
| C17 | N2 | H22 | 109.5° | 111.0° |
| C17 | N2 | H23 | 109.5° | 111.0° |
| H13 | C13 | H8O | 109.5° | 109.4° |
| H14 | C14 | H8N | 109.4° | 109.5° |
| H16 | C16 | H8Q | 109.5° | 109.5° |
| H17 | C17 | H8R | 109.5° | 109.5° |
| H8L | C11 | H11 | 109.5° | 109.5° |
| H8M | C12 | H12 | 109.5° | 109.4° |
| H15 | C15 | H8P | 109.5° | 109.5° |
| H22 | N2 | H23 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C6 | C10 | 179.9° | 180.0° |
| CL1 | C5 | C6 | C7 | 180.0° | 179.9° |
| CL1 | C5 | C10 | C4 | 0.1° | 0.0° |
| CL1 | C5 | C10 | C9 | 179.8° | 180.0° |
| CL1 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C10 | C4 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C5 | C10 | C4 | C9 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.1° |
| C5 | C10 | C4 | C3 | 180.0° | 179.7° |
| C5 | C10 | C9 | C1 | 179.9° | 180.0° |
| C5 | C10 | C4 | H4 | 0.0° | 0.2° |
| C10 | C5 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C1 | 179.8° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C4 | C10 | C9 | C8 | 180.0° | 180.0° |
| C10 | C4 | C3 | H4 | 180.0° | 179.5° |
| C4 | C10 | C9 | C1 | 0.2° | 0.0° |
| C10 | C4 | C3 | C2 | 0.2° | 0.6° |
| C10 | C4 | C3 | H3 | 179.8° | 180.0° |
| C10 | C9 | C8 | C1 | 179.8° | 179.9° |
| C9 | C10 | C4 | C3 | 0.0° | 0.2° |
| C10 | C9 | C1 | C2 | 0.1° | 0.0° |
| C10 | C9 | C1 | S1 | 179.8° | 179.7° |
| C9 | C10 | C4 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C1 | C2 | 179.9° | 179.9° |
| C8 | C9 | C1 | S1 | 0.4° | 0.3° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C4 | C3 | C2 | H21 | 179.7° | 179.5° |
| C9 | C1 | C2 | C3 | 0.1° | 0.3° |
| C9 | C1 | C2 | S1 | 179.7° | 179.7° |
| C9 | C1 | S1 | N1 | 47.1° | 63.7° |
| C9 | C1 | S1 | O2 | 73.5° | 49.8° |
| C9 | C1 | S1 | O1 | 167.0° | 177.3° |
| C9 | C1 | C2 | H21 | 179.9° | 179.8° |
| C1 | C9 | C8 | H8 | 0.3° | 0.1° |
| C12 | C13 | C14 | H13 | 120.2° | 120.0° |
| C12 | C13 | C14 | H8O | 120.2° | 120.0° |
| C13 | C12 | C11 | H8M | 120.2° | 120.0° |
| C13 | C12 | C11 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 98.4° | 180.0° |
| C13 | C12 | C11 | N1 | 57.4° | 180.0° |
| C12 | C13 | H13 | H8O | 119.3° | 120.0° |
| C12 | C13 | C14 | H14 | 21.6° | 60.1° |
| C12 | C13 | C14 | H8N | 141.6° | 60.0° |
| C13 | C12 | C11 | H8L | 177.6° | 60.0° |
| C13 | C12 | C11 | H11 | 62.8° | 60.0° |
| C13 | C12 | H8M | H12 | 119.4° | 120.0° |
| C14 | C13 | C12 | C11 | 84.1° | 179.9° |
| C13 | C14 | C15 | H14 | 120.0° | 119.9° |
| C13 | C14 | C15 | H8N | 120.0° | 120.1° |
| C13 | C14 | C15 | C16 | 176.0° | 180.0° |
| C14 | C13 | H13 | H8O | 119.3° | 120.0° |
| C13 | C14 | H14 | H8N | 120.1° | 120.0° |
| C14 | C13 | C12 | H8M | 155.7° | 59.9° |
| C14 | C13 | C12 | H12 | 36.1° | 60.0° |
| C13 | C14 | C15 | H15 | 56.0° | 60.1° |
| C13 | C14 | C15 | H8P | 63.9° | 60.0° |
| C12 | C11 | N1 | H8L | 120.2° | 120.0° |
| C12 | C11 | N1 | H11 | 120.2° | 119.9° |
| C12 | C11 | N1 | S1 | 147.3° | 163.8° |
| C11 | C12 | C13 | H13 | 155.7° | 60.0° |
| C11 | C12 | C13 | H8O | 36.1° | 60.0° |
| C12 | C11 | N1 | H18 | 92.4° | 16.2° |
| C12 | C11 | H8L | H11 | 119.3° | 119.9° |
| C11 | C12 | H8M | H12 | 119.4° | 120.0° |
| C3 | C2 | C1 | H21 | 180.0° | 179.9° |
| C3 | C2 | C1 | S1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C1 | S1 | N1 | 132.7° | 115.9° |
| C2 | C1 | S1 | O2 | 106.8° | 130.5° |
| C2 | C1 | S1 | O1 | 12.7° | 2.3° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | S1 | N1 | C11 | 66.1° | 63.9° |
| C1 | S1 | N1 | O2 | 120.2° | 113.5° |
| C1 | S1 | N1 | O1 | 120.0° | 113.5° |
| C1 | S1 | O2 | O1 | 119.7° | 122.9° |
| S1 | C1 | C2 | H21 | 0.4° | 0.1° |
| C1 | S1 | N1 | H18 | 173.6° | 116.1° |
| C14 | C15 | C16 | H15 | 120.0° | 119.9° |
| C14 | C15 | C16 | H8P | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 160.5° | 180.0° |
| C15 | C14 | C13 | H13 | 141.4° | 59.9° |
| C15 | C14 | C13 | H8O | 21.9° | 60.0° |
| C15 | C14 | H14 | H8N | 120.1° | 120.0° |
| C14 | C15 | C16 | H16 | 79.3° | 60.0° |
| C14 | C15 | C16 | H8Q | 40.2° | 60.1° |
| C14 | C15 | H15 | H8P | 119.9° | 120.0° |
| C11 | N1 | S1 | H18 | 120.3° | 180.0° |
| C11 | N1 | S1 | O2 | 173.7° | 177.5° |
| C11 | N1 | S1 | O1 | 53.8° | 49.6° |
| N1 | C11 | H8L | H11 | 119.3° | 120.1° |
| N1 | C11 | C12 | H8M | 62.8° | 60.0° |
| N1 | C11 | C12 | H12 | 177.6° | 59.9° |
| N1 | S1 | O2 | O1 | 120.0° | 123.0° |
| S1 | N1 | C11 | H8L | 27.1° | 76.2° |
| S1 | N1 | C11 | H11 | 92.4° | 43.9° |
| O2 | S1 | N1 | H18 | 53.4° | 2.5° |
| O1 | S1 | N1 | H18 | 66.4° | 130.4° |
| C15 | C16 | C17 | H16 | 120.2° | 120.0° |
| C15 | C16 | C17 | H8Q | 120.3° | 120.0° |
| C15 | C16 | C17 | N2 | 173.7° | 180.0° |
| C16 | C15 | C14 | H14 | 64.0° | 60.1° |
| C16 | C15 | C14 | H8N | 56.1° | 60.0° |
| C15 | C16 | H16 | H8Q | 119.3° | 120.0° |
| C15 | C16 | C17 | H17 | 66.1° | 60.0° |
| C15 | C16 | C17 | H8R | 53.5° | 60.0° |
| C16 | C15 | H15 | H8P | 119.9° | 120.1° |
| C16 | C17 | N2 | H17 | 120.2° | 119.9° |
| C16 | C17 | N2 | H8R | 120.2° | 120.0° |
| C17 | C16 | H16 | H8Q | 119.2° | 120.0° |
| C16 | C17 | H17 | H8R | 119.4° | 120.0° |
| C17 | C16 | C15 | H15 | 40.5° | 60.1° |
| C17 | C16 | C15 | H8P | 79.5° | 60.0° |
| C16 | C17 | N2 | H22 | 180.0° | 180.0° |
| C16 | C17 | N2 | H23 | 60.0° | 56.1° |
| N2 | C17 | C16 | H16 | 53.5° | 60.0° |
| N2 | C17 | C16 | H8Q | 66.0° | 60.0° |
| N2 | C17 | H17 | H8R | 119.4° | 120.0° |
| C17 | N2 | H22 | H23 | 120.0° | 123.9° |
| H21 | C2 | C3 | H3 | 0.3° | 0.1° |
| H4 | C4 | C3 | H3 | 0.2° | 0.5° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H13 | C13 | C14 | H14 | 98.6° | 60.0° |
| H13 | C13 | C14 | H8N | 21.4° | 180.0° |
| H13 | C13 | C12 | H8M | 35.5° | 180.0° |
| H13 | C13 | C12 | H12 | 84.1° | 60.0° |
| H8O | C13 | C14 | H14 | 141.8° | 180.0° |
| H8O | C13 | C14 | H8N | 98.1° | 60.0° |
| H8O | C13 | C12 | H8M | 84.1° | 60.0° |
| H8O | C13 | C12 | H12 | 156.3° | 180.0° |
| H14 | C14 | C15 | H15 | 175.9° | 180.0° |
| H14 | C14 | C15 | H8P | 56.0° | 59.9° |
| H8N | C14 | C15 | H15 | 64.0° | 60.0° |
| H8N | C14 | C15 | H8P | 176.1° | 180.0° |
| H16 | C16 | C17 | H17 | 173.7° | 60.0° |
| H16 | C16 | C17 | H8R | 66.7° | 180.0° |
| H16 | C16 | C15 | H15 | 160.7° | 60.0° |
| H16 | C16 | C15 | H8P | 40.8° | 180.0° |
| H8Q | C16 | C17 | H17 | 54.2° | 180.0° |
| H8Q | C16 | C17 | H8R | 173.8° | 60.0° |
| H8Q | C16 | C15 | H15 | 79.8° | 180.0° |
| H8Q | C16 | C15 | H8P | 160.3° | 59.9° |
| H17 | C17 | N2 | H22 | 59.8° | 60.0° |
| H17 | C17 | N2 | H23 | 179.8° | 176.0° |
| H8R | C17 | N2 | H22 | 59.8° | 60.0° |
| H8R | C17 | N2 | H23 | 60.2° | 64.0° |
| H18 | N1 | C11 | H8L | 147.4° | 103.8° |
| H18 | N1 | C11 | H11 | 27.8° | 136.1° |
| H8L | C11 | C12 | H8M | 57.4° | 60.1° |
| H8L | C11 | C12 | H12 | 62.2° | 180.0° |
| H11 | C11 | C12 | H8M | 177.0° | 180.0° |
| H11 | C11 | C12 | H12 | 57.4° | 60.0° |
