WP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | N2 | sing | 1.66Å | 1.60Å | |
| N2 | C3 | sing | 1.39Å | 1.38Å | |
| S1 | C4 | sing | 1.76Å | 1.74Å | |
| C3 | N5 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| N5 | N7 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| S1 | O10 | doub | 1.42Å | 1.45Å | |
| S1 | O11 | doub | 1.42Å | 1.43Å | |
| C8 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| N7 | C15 | doub | 1.31Å | 1.36Å | Aromatic |
| N5 | C17 | sing | 1.46Å | 1.45Å | |
| C9 | C18 | sing | 1.51Å | 1.48Å | |
| C13 | C19 | sing | 1.51Å | 1.47Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C6 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| CL16 | C12 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | N2 | C3 | 120.0° | 120.0° |
| N2 | S1 | C4 | 109.0° | 107.2° |
| N2 | S1 | O10 | 113.3° | 106.4° |
| N2 | S1 | O11 | 106.4° | 106.4° |
| S1 | N2 | H20 | 106.8° | 120.0° |
| N2 | C3 | N5 | 117.3° | 126.2° |
| N2 | C3 | C6 | 135.9° | 126.2° |
| C3 | N2 | H20 | 106.7° | 120.0° |
| S1 | C4 | C8 | 121.9° | 120.0° |
| S1 | C4 | C9 | 119.3° | 119.9° |
| C4 | S1 | O10 | 105.0° | 106.4° |
| C4 | S1 | O11 | 107.4° | 106.4° |
| N5 | C3 | C6 | 106.8° | 107.5° |
| C3 | N5 | N7 | 111.6° | 108.0° |
| C3 | N5 | C17 | 127.4° | 126.0° |
| C3 | C6 | C15 | 106.2° | 107.8° |
| C3 | C6 | H21 | 126.9° | 126.1° |
| N5 | N7 | C15 | 105.3° | 108.4° |
| N7 | N5 | C17 | 121.0° | 126.0° |
| C8 | C4 | C9 | 118.8° | 120.0° |
| C4 | C8 | C13 | 124.1° | 120.0° |
| C4 | C8 | H22 | 117.9° | 120.0° |
| C4 | C9 | C14 | 117.3° | 120.0° |
| C4 | C9 | C18 | 123.2° | 120.0° |
| O10 | S1 | O11 | 115.5° | 123.2° |
| C8 | C13 | C12 | 117.6° | 120.0° |
| C8 | C13 | C19 | 120.7° | 120.0° |
| C13 | C8 | H22 | 118.0° | 120.0° |
| C13 | C12 | C14 | 119.1° | 120.0° |
| C12 | C13 | C19 | 121.7° | 120.0° |
| C13 | C12 | CL16 | 118.1° | 120.0° |
| C9 | C14 | C12 | 122.9° | 119.9° |
| C14 | C9 | C18 | 119.5° | 120.0° |
| C9 | C14 | H23 | 118.5° | 120.0° |
| C12 | C14 | H23 | 118.6° | 120.0° |
| C14 | C12 | CL16 | 122.6° | 119.9° |
| C6 | C15 | N7 | 110.1° | 108.3° |
| C6 | C15 | H24 | 124.9° | 125.8° |
| C15 | C6 | H21 | 126.9° | 126.1° |
| N7 | C15 | H24 | 125.0° | 125.8° |
| N5 | C17 | H26 | 109.5° | 109.5° |
| N5 | C17 | H27 | 109.5° | 109.4° |
| N5 | C17 | H25 | 109.5° | 109.5° |
| C9 | C18 | H28 | 109.5° | 109.5° |
| C9 | C18 | H29 | 109.5° | 109.5° |
| C9 | C18 | H30 | 109.5° | 109.5° |
| C13 | C19 | H31 | 109.5° | 109.5° |
| C13 | C19 | H33 | 109.5° | 109.5° |
| C13 | C19 | H32 | 109.5° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H26 | C17 | H25 | 109.5° | 109.5° |
| H27 | C17 | H25 | 109.5° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| H28 | C18 | H30 | 109.5° | 109.4° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H31 | C19 | H33 | 109.4° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| H33 | C19 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | N2 | C3 | H20 | 121.5° | 180.0° |
| N2 | S1 | C4 | O10 | 121.7° | 113.6° |
| N2 | S1 | C4 | O11 | 114.9° | 113.5° |
| S1 | N2 | C3 | N5 | 166.7° | 175.0° |
| S1 | N2 | C3 | C6 | 16.2° | 5.0° |
| N2 | S1 | C4 | C8 | 8.4° | 115.8° |
| N2 | S1 | C4 | C9 | 170.3° | 64.1° |
| N2 | S1 | O10 | O11 | 123.1° | 123.0° |
| C3 | N2 | S1 | C4 | 77.0° | 65.4° |
| N2 | C3 | N5 | C6 | 177.9° | 180.0° |
| N2 | C3 | N5 | N7 | 179.0° | 180.0° |
| C3 | N2 | S1 | O10 | 39.5° | 178.9° |
| C3 | N2 | S1 | O11 | 167.5° | 48.2° |
| N2 | C3 | C6 | C15 | 177.8° | 179.9° |
| N2 | C3 | N5 | C17 | 1.7° | 0.0° |
| N2 | C3 | C6 | H21 | 2.2° | 0.0° |
| S1 | C4 | C8 | C9 | 178.6° | 179.9° |
| C4 | S1 | O10 | O11 | 118.1° | 122.9° |
| S1 | C4 | C8 | C13 | 177.0° | 180.0° |
| S1 | C4 | C9 | C14 | 178.6° | 179.7° |
| S1 | C4 | C9 | C18 | 1.1° | 0.0° |
| C4 | S1 | N2 | H20 | 44.5° | 114.6° |
| S1 | C4 | C8 | H22 | 3.0° | 0.0° |
| C3 | N5 | N7 | C17 | 179.4° | 180.0° |
| N5 | C3 | C6 | C15 | 0.5° | 0.2° |
| C3 | N5 | N7 | C15 | 1.3° | 0.2° |
| C3 | N5 | C17 | H26 | 179.2° | 90.0° |
| C3 | N5 | C17 | H27 | 60.7° | 150.0° |
| C3 | N5 | C17 | H25 | 59.2° | 30.1° |
| N5 | C3 | N2 | H20 | 71.8° | 5.0° |
| N5 | C3 | C6 | H21 | 179.5° | 179.9° |
| C6 | C3 | N5 | N7 | 1.1° | 0.0° |
| C3 | C6 | C15 | H21 | 180.0° | 179.9° |
| C3 | C6 | C15 | N7 | 0.3° | 0.3° |
| C6 | C3 | N5 | C17 | 179.6° | 180.0° |
| C3 | C6 | C15 | H24 | 179.7° | 180.0° |
| C6 | C3 | N2 | H20 | 105.3° | 175.0° |
| N5 | N7 | C15 | C6 | 0.9° | 0.3° |
| N5 | N7 | C15 | H24 | 179.1° | 180.0° |
| N7 | N5 | C17 | H26 | 0.0° | 90.0° |
| N7 | N5 | C17 | H27 | 120.0° | 30.0° |
| N7 | N5 | C17 | H25 | 120.0° | 150.0° |
| C8 | C4 | S1 | O10 | 113.3° | 130.6° |
| C8 | C4 | S1 | O11 | 123.3° | 2.3° |
| C4 | C8 | C13 | H22 | 180.0° | 180.0° |
| C4 | C8 | C13 | C12 | 6.4° | 0.3° |
| C8 | C4 | C9 | C14 | 0.1° | 0.3° |
| C8 | C4 | C9 | C18 | 179.8° | 180.0° |
| C4 | C8 | C13 | C19 | 175.9° | 180.0° |
| C9 | C4 | S1 | O10 | 68.1° | 49.4° |
| C9 | C4 | S1 | O11 | 55.4° | 177.6° |
| C9 | C4 | C8 | C13 | 4.4° | 0.0° |
| C4 | C9 | C14 | C18 | 179.7° | 179.7° |
| C4 | C9 | C14 | C12 | 2.2° | 0.3° |
| C4 | C9 | C18 | H28 | 89.9° | 84.4° |
| C4 | C9 | C18 | H29 | 150.1° | 155.5° |
| C4 | C9 | C18 | H30 | 30.2° | 35.5° |
| C9 | C4 | C8 | H22 | 175.6° | 180.0° |
| C4 | C9 | C14 | H23 | 177.8° | 180.0° |
| O10 | S1 | N2 | H20 | 161.0° | 1.1° |
| O11 | S1 | N2 | H20 | 71.0° | 131.9° |
| C8 | C13 | C12 | C19 | 177.7° | 179.7° |
| C8 | C13 | C12 | C14 | 4.0° | 0.3° |
| C8 | C13 | C19 | H31 | 91.2° | 90.0° |
| C8 | C13 | C19 | H33 | 148.8° | 150.0° |
| C8 | C13 | C19 | H32 | 28.8° | 30.0° |
| C8 | C13 | C12 | CL16 | 180.0° | 179.7° |
| C13 | C12 | C14 | C9 | 0.1° | 0.0° |
| C13 | C12 | C14 | CL16 | 175.8° | 180.0° |
| C12 | C13 | C19 | H31 | 91.2° | 90.3° |
| C12 | C13 | C19 | H33 | 28.8° | 29.7° |
| C12 | C13 | C19 | H32 | 148.8° | 149.7° |
| C12 | C13 | C8 | H22 | 173.6° | 179.7° |
| C13 | C12 | C14 | H23 | 179.8° | 179.7° |
| C9 | C14 | C12 | H23 | 180.0° | 179.7° |
| C14 | C9 | C18 | H28 | 89.9° | 95.3° |
| C14 | C9 | C18 | H29 | 30.2° | 24.8° |
| C14 | C9 | C18 | H30 | 150.1° | 144.8° |
| C9 | C14 | C12 | CL16 | 175.7° | 180.0° |
| C12 | C14 | C9 | C18 | 178.1° | 180.0° |
| C14 | C12 | C13 | C19 | 178.3° | 180.0° |
| C6 | C15 | N7 | H24 | 180.0° | 179.7° |
| C15 | N7 | N5 | C17 | 179.4° | 179.9° |
| N7 | C15 | C6 | H21 | 179.7° | 179.8° |
| N5 | C17 | H26 | H27 | 120.0° | 120.0° |
| N5 | C17 | H26 | H25 | 120.0° | 120.0° |
| N5 | C17 | H27 | H25 | 120.0° | 120.0° |
| C9 | C18 | H28 | H29 | 120.0° | 120.1° |
| C9 | C18 | H28 | H30 | 120.0° | 120.0° |
| C9 | C18 | H29 | H30 | 120.0° | 120.0° |
| C18 | C9 | C14 | H23 | 1.9° | 0.3° |
| C13 | C19 | H31 | H33 | 120.0° | 120.0° |
| C13 | C19 | H31 | H32 | 120.0° | 120.0° |
| C13 | C19 | H33 | H32 | 120.0° | 120.0° |
| C19 | C13 | C8 | H22 | 4.1° | 0.0° |
| C19 | C13 | C12 | CL16 | 2.3° | 0.0° |
| H24 | C15 | C6 | H21 | 0.3° | 0.1° |
| H26 | C17 | H27 | H25 | 120.0° | 120.0° |
| H28 | C18 | H29 | H30 | 120.0° | 119.9° |
| H31 | C19 | H33 | H32 | 120.0° | 120.0° |
| H23 | C14 | C12 | CL16 | 4.3° | 0.3° |
