WW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C5 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.76Å | |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.64Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| S1 | O1 | doub | 1.42Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H8L | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H8M | sing | 1.09Å | 1.10Å | |
| 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 | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H8P | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 1.01Å | 1.00Å | |
| N2 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C5 | C6 | 117.4° | 120.2° |
| CL1 | C5 | C10 | 123.1° | 120.2° |
| C7 | C6 | C5 | 120.5° | 121.0° |
| C6 | C7 | C8 | 120.4° | 121.0° |
| C7 | C6 | H6 | 119.8° | 119.5° |
| C6 | C7 | H7 | 119.8° | 119.5° |
| C6 | C5 | C10 | 119.4° | 119.6° |
| C5 | C6 | H6 | 119.8° | 119.5° |
| C7 | C8 | C9 | 120.8° | 119.7° |
| C8 | C7 | H7 | 119.8° | 119.5° |
| C7 | C8 | H8 | 119.6° | 120.1° |
| C5 | C10 | C9 | 119.1° | 119.3° |
| C5 | C10 | C4 | 122.3° | 121.3° |
| C8 | C9 | C10 | 119.8° | 119.3° |
| C8 | C9 | C1 | 120.1° | 121.3° |
| C9 | C8 | H8 | 119.6° | 120.1° |
| C9 | C10 | C4 | 118.6° | 119.3° |
| C10 | C9 | C1 | 120.2° | 119.3° |
| C10 | C4 | C3 | 120.6° | 119.6° |
| C10 | C4 | H4 | 119.7° | 120.1° |
| C9 | C1 | S1 | 121.0° | 120.2° |
| C9 | C1 | C2 | 120.2° | 119.7° |
| C4 | C3 | C2 | 120.2° | 121.1° |
| C3 | C4 | H4 | 119.7° | 120.2° |
| C4 | C3 | H3 | 119.9° | 119.5° |
| S1 | C1 | C2 | 118.8° | 120.2° |
| C1 | S1 | N1 | 109.1° | 107.2° |
| C1 | S1 | O2 | 109.2° | 106.4° |
| C1 | S1 | O1 | 110.1° | 106.4° |
| C1 | C2 | C3 | 120.2° | 120.9° |
| C1 | C2 | H21 | 119.9° | 119.5° |
| S1 | N1 | C11 | 110.7° | 120.0° |
| N1 | S1 | O2 | 109.5° | 106.4° |
| N1 | S1 | O1 | 109.8° | 106.4° |
| S1 | N1 | H17 | 109.2° | 120.0° |
| N1 | C11 | C12 | 111.6° | 109.4° |
| C11 | N1 | H17 | 109.2° | 120.0° |
| N1 | C11 | H11 | 108.9° | 109.5° |
| N1 | C11 | H8L | 108.9° | 109.4° |
| C2 | C3 | H3 | 119.9° | 119.5° |
| C3 | C2 | H21 | 119.9° | 119.6° |
| O2 | S1 | O1 | 109.1° | 123.1° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C12 | C11 | H8L | 108.9° | 109.5° |
| C11 | C12 | H12 | 109.3° | 109.5° |
| C11 | C12 | H8M | 109.3° | 109.5° |
| C12 | C13 | C14 | 110.0° | 109.5° |
| C13 | C12 | H12 | 109.3° | 109.4° |
| C13 | C12 | H8M | 109.3° | 109.4° |
| C12 | C13 | H13 | 109.4° | 109.5° |
| C12 | C13 | H8O | 109.3° | 109.4° |
| C13 | C14 | C15 | 109.7° | 109.5° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C14 | C13 | H8O | 109.3° | 109.5° |
| C13 | C14 | H14 | 109.4° | 109.5° |
| C13 | C14 | H8N | 109.4° | 109.5° |
| C14 | C15 | N2 | 110.9° | 109.5° |
| C15 | C14 | H14 | 109.5° | 109.5° |
| C15 | C14 | H8N | 109.4° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H8P | 109.1° | 109.5° |
| N2 | C15 | H15 | 109.1° | 109.4° |
| N2 | C15 | H8P | 109.1° | 109.4° |
| C15 | N2 | H23 | 109.5° | 111.0° |
| C15 | N2 | H22 | 109.5° | 111.1° |
| H11 | C11 | H8L | 109.4° | 109.5° |
| H12 | C12 | H8M | 109.5° | 109.5° |
| H13 | C13 | H8O | 109.5° | 109.4° |
| H14 | C14 | H8N | 109.5° | 109.5° |
| H15 | C15 | H8P | 109.5° | 109.4° |
| H23 | N2 | H22 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C5 | C6 | C7 | 179.9° | 180.0° |
| CL1 | C5 | C6 | C10 | 180.0° | 179.7° |
| CL1 | C5 | C10 | C9 | 179.9° | 179.7° |
| CL1 | C5 | C10 | C4 | 0.1° | 0.0° |
| CL1 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 0.1° | 0.3° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C10 | C4 | 179.9° | 179.8° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | C1 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.5° |
| C5 | C10 | C9 | C4 | 179.9° | 179.7° |
| C5 | C10 | C9 | C1 | 179.9° | 179.7° |
| C5 | C10 | C4 | C3 | 179.9° | 180.0° |
| C10 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C10 | C4 | H4 | 0.1° | 0.1° |
| C8 | C9 | C10 | C1 | 179.9° | 179.8° |
| C8 | C9 | C10 | C4 | 179.9° | 179.8° |
| C8 | C9 | C1 | S1 | 0.4° | 0.1° |
| C8 | C9 | C1 | C2 | 179.7° | 179.2° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C9 | C10 | C4 | C3 | 0.0° | 0.3° |
| C10 | C9 | C1 | S1 | 179.7° | 179.8° |
| C10 | C9 | C1 | C2 | 0.4° | 0.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C4 | H4 | 180.0° | 179.8° |
| C4 | C10 | C9 | C1 | 0.2° | 0.0° |
| C10 | C4 | C3 | H4 | 180.0° | 179.9° |
| C10 | C4 | C3 | C2 | 0.0° | 0.0° |
| C10 | C4 | C3 | H3 | 179.9° | 180.0° |
| C9 | C1 | S1 | C2 | 179.3° | 179.1° |
| C9 | C1 | S1 | N1 | 65.6° | 63.2° |
| C9 | C1 | C2 | C3 | 0.4° | 1.0° |
| C9 | C1 | S1 | O2 | 54.0° | 50.3° |
| C9 | C1 | S1 | O1 | 173.8° | 176.7° |
| C1 | C9 | C8 | H8 | 0.1° | 0.0° |
| C9 | C1 | C2 | H21 | 179.6° | 179.6° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21 | 179.7° | 179.9° |
| C1 | S1 | N1 | O2 | 119.4° | 113.5° |
| C1 | S1 | N1 | O1 | 120.8° | 113.6° |
| C1 | S1 | N1 | C11 | 68.4° | 63.8° |
| S1 | C1 | C2 | C3 | 179.8° | 179.9° |
| C1 | S1 | O2 | O1 | 120.4° | 123.0° |
| S1 | C1 | C2 | H21 | 0.2° | 0.5° |
| C1 | S1 | N1 | H17 | 51.7° | 116.2° |
| C2 | C1 | S1 | N1 | 113.7° | 115.9° |
| C1 | C2 | C3 | H21 | 180.0° | 179.4° |
| C2 | C1 | S1 | O2 | 126.7° | 130.6° |
| C2 | C1 | S1 | O1 | 6.9° | 2.4° |
| C1 | C2 | C3 | H3 | 179.7° | 179.4° |
| S1 | N1 | C11 | H17 | 120.2° | 180.0° |
| N1 | S1 | O2 | O1 | 120.2° | 122.9° |
| S1 | N1 | C11 | C12 | 171.4° | 163.8° |
| S1 | N1 | C11 | H11 | 51.0° | 76.1° |
| S1 | N1 | C11 | H8L | 68.3° | 43.9° |
| C11 | N1 | S1 | O2 | 172.2° | 177.3° |
| N1 | C11 | C12 | H11 | 120.3° | 120.0° |
| N1 | C11 | C12 | H8L | 120.3° | 119.9° |
| N1 | C11 | C12 | C13 | 52.6° | 180.0° |
| C11 | N1 | S1 | O1 | 52.4° | 49.8° |
| N1 | C11 | H11 | H8L | 119.0° | 120.0° |
| N1 | C11 | C12 | H12 | 172.7° | 60.0° |
| N1 | C11 | C12 | H8M | 67.6° | 60.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| O2 | S1 | N1 | H17 | 67.7° | 2.6° |
| C11 | C12 | C13 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | H8M | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 94.9° | 180.0° |
| C12 | C11 | N1 | H17 | 68.5° | 16.2° |
| C12 | C11 | H11 | H8L | 119.0° | 120.1° |
| C11 | C12 | H12 | H8M | 119.6° | 120.1° |
| C11 | C12 | C13 | H13 | 145.0° | 60.0° |
| C11 | C12 | C13 | H8O | 25.1° | 60.0° |
| C12 | C13 | C14 | H13 | 120.1° | 120.0° |
| C12 | C13 | C14 | H8O | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 132.3° | 180.0° |
| C13 | C12 | C11 | H11 | 67.8° | 60.0° |
| C13 | C12 | C11 | H8L | 172.9° | 60.1° |
| C13 | C12 | H12 | H8M | 119.6° | 119.9° |
| C12 | C13 | H13 | H8O | 119.8° | 119.9° |
| C12 | C13 | C14 | H14 | 107.6° | 60.0° |
| C12 | C13 | C14 | H8N | 12.3° | 60.0° |
| O1 | S1 | N1 | H17 | 172.5° | 130.3° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H8N | 120.0° | 120.0° |
| C13 | C14 | C15 | N2 | 158.7° | 180.0° |
| C14 | C13 | C12 | H12 | 25.2° | 60.0° |
| C14 | C13 | C12 | H8M | 145.0° | 60.0° |
| C14 | C13 | H13 | H8O | 119.8° | 120.0° |
| C13 | C14 | H14 | H8N | 119.9° | 120.0° |
| C13 | C14 | C15 | H15 | 38.4° | 60.0° |
| C13 | C14 | C15 | H8P | 81.1° | 60.0° |
| C14 | C15 | N2 | H15 | 120.2° | 120.1° |
| C14 | C15 | N2 | H8P | 120.2° | 120.1° |
| C15 | C14 | C13 | H13 | 12.2° | 60.0° |
| C15 | C14 | C13 | H8O | 107.6° | 60.0° |
| C15 | C14 | H14 | H8N | 119.9° | 120.0° |
| C14 | C15 | H15 | H8P | 119.3° | 120.1° |
| C14 | C15 | N2 | H23 | 180.0° | 56.0° |
| C14 | C15 | N2 | H22 | 60.0° | 180.0° |
| N2 | C15 | C14 | H14 | 81.3° | 60.0° |
| N2 | C15 | C14 | H8N | 38.6° | 60.0° |
| N2 | C15 | H15 | H8P | 119.4° | 119.9° |
| C15 | N2 | H23 | H22 | 120.0° | 124.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| H4 | C4 | C3 | H3 | 0.1° | 0.1° |
| H3 | C3 | C2 | H21 | 0.3° | 0.1° |
| H17 | N1 | C11 | H11 | 171.2° | 103.8° |
| H17 | N1 | C11 | H8L | 51.9° | 136.2° |
| H11 | C11 | C12 | H12 | 52.3° | 180.0° |
| H11 | C11 | C12 | H8M | 172.1° | 59.9° |
| H8L | C11 | C12 | H12 | 67.0° | 59.9° |
| H8L | C11 | C12 | H8M | 52.8° | 180.0° |
| H12 | C12 | C13 | H13 | 94.9° | 180.0° |
| H12 | C12 | C13 | H8O | 145.3° | 60.1° |
| H8M | C12 | C13 | H13 | 24.9° | 60.1° |
| H8M | C12 | C13 | H8O | 95.0° | 180.0° |
| H13 | C13 | C14 | H14 | 132.3° | 180.0° |
| H13 | C13 | C14 | H8N | 107.8° | 60.0° |
| H8O | C13 | C14 | H14 | 12.4° | 60.0° |
| H8O | C13 | C14 | H8N | 132.3° | NaN° |
| H14 | C14 | C15 | H15 | 158.5° | 180.0° |
| H14 | C14 | C15 | H8P | 38.9° | 60.0° |
| H8N | C14 | C15 | H15 | 81.6° | 60.0° |
| H8N | C14 | C15 | H8P | 158.8° | 180.0° |
| H15 | C15 | N2 | H23 | 59.8° | 64.0° |
| H15 | C15 | N2 | H22 | 179.8° | 59.9° |
| H8P | C15 | N2 | H23 | 59.8° | 176.1° |
| H8P | C15 | N2 | H22 | 60.2° | 59.9° |
