WP2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N8 | O9 | sing | 1.42Å | 1.43Å | |
| N8 | C7 | doub | 1.30Å | 1.29Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.45Å | |
| C7 | C25 | sing | 1.52Å | 1.52Å | |
| C6 | S5 | sing | 1.76Å | 1.78Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.77Å | Aromatic |
| C25 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C10 | C23 | sing | 1.50Å | 1.51Å | |
| C12 | N13 | sing | 1.47Å | 1.48Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å | |
| C23 | N13 | sing | 1.35Å | 1.35Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| F17 | C16 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.32Å | |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.4° | 122.8° |
| C1 | C2 | C6 | 124.5° | 122.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| O9 | N8 | C7 | 111.0° | 112.8° |
| N8 | O9 | C10 | 106.7° | 107.3° |
| N8 | C7 | C6 | 127.2° | 125.9° |
| N8 | C7 | C25 | 107.4° | 108.2° |
| O9 | C10 | C25 | 99.1° | 103.4° |
| O9 | C10 | C11 | 110.6° | 112.0° |
| O9 | C10 | C23 | 114.6° | 112.7° |
| C3 | C2 | C6 | 114.0° | 114.4° |
| C2 | C3 | C4 | 115.1° | 115.1° |
| C2 | C3 | H12 | 122.4° | 122.5° |
| C2 | C6 | C7 | 125.9° | 125.3° |
| C2 | C6 | S5 | 110.1° | 109.3° |
| C3 | C4 | S5 | 111.6° | 110.0° |
| C3 | C4 | H4 | 124.2° | 125.0° |
| C4 | C3 | H12 | 122.4° | 122.4° |
| C6 | C7 | C25 | 125.3° | 125.9° |
| C7 | C6 | S5 | 124.0° | 125.3° |
| C7 | C25 | C10 | 101.6° | 102.4° |
| C7 | C25 | H15 | 111.4° | 110.8° |
| C7 | C25 | H16 | 111.4° | 110.8° |
| C6 | S5 | C4 | 89.1° | 91.0° |
| S5 | C4 | H4 | 124.2° | 125.0° |
| C25 | C10 | C11 | 113.4° | 111.1° |
| C25 | C10 | C23 | 112.1° | 112.2° |
| C10 | C25 | H15 | 111.4° | 110.9° |
| C10 | C25 | H16 | 111.4° | 110.8° |
| C10 | C11 | C12 | 103.0° | 101.4° |
| C11 | C10 | C23 | 107.1° | 105.7° |
| C10 | C11 | H5 | 111.0° | 111.0° |
| C10 | C11 | H6 | 111.1° | 111.0° |
| C11 | C12 | N13 | 106.7° | 105.5° |
| C12 | C11 | H5 | 111.1° | 111.0° |
| C12 | C11 | H6 | 111.0° | 111.1° |
| C11 | C12 | H7 | 110.2° | 110.3° |
| C11 | C12 | H8 | 110.2° | 110.2° |
| C10 | C23 | O24 | 126.2° | 125.2° |
| C10 | C23 | N13 | 109.5° | 109.6° |
| C12 | N13 | C23 | 111.5° | 111.3° |
| C12 | N13 | C14 | 123.3° | 124.3° |
| N13 | C12 | H7 | 110.1° | 110.2° |
| N13 | C12 | H8 | 110.2° | 110.3° |
| O24 | C23 | N13 | 124.3° | 125.2° |
| C23 | N13 | C14 | 125.0° | 124.4° |
| N13 | C14 | C15 | 118.0° | 109.5° |
| N13 | C14 | H9 | 107.3° | 109.5° |
| N13 | C14 | H10 | 107.3° | 109.5° |
| F17 | C16 | C15 | 119.3° | 120.0° |
| F17 | C16 | C18 | 120.8° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | C21 | 121.2° | 120.0° |
| C15 | C14 | H9 | 107.3° | 109.4° |
| C15 | C14 | H10 | 107.3° | 109.5° |
| C15 | C16 | C18 | 119.9° | 120.0° |
| C16 | C15 | C21 | 119.1° | 120.0° |
| C16 | C18 | C19 | 120.5° | 120.0° |
| C16 | C18 | H13 | 119.7° | 120.0° |
| C15 | C21 | F22 | 120.0° | 120.0° |
| C15 | C21 | C20 | 121.9° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | H13 | 119.8° | 120.0° |
| C18 | C19 | H14 | 119.7° | 119.9° |
| F22 | C21 | C20 | 118.1° | 120.0° |
| C21 | C20 | C19 | 118.0° | 120.0° |
| C21 | C20 | H11 | 121.0° | 120.0° |
| C19 | C20 | H11 | 121.0° | 120.0° |
| C20 | C19 | H14 | 119.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 111.0° |
| H7 | C12 | H8 | 109.4° | 110.3° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H15 | C25 | H16 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C6 | 178.3° | 179.8° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C1 | C2 | C6 | C7 | 1.2° | 0.0° |
| C1 | C2 | C6 | S5 | 179.6° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 0.7° | 0.1° |
| O9 | N8 | C7 | C6 | 179.3° | 179.8° |
| O9 | N8 | C7 | C25 | 0.2° | 0.5° |
| N8 | O9 | C10 | C25 | 35.9° | 23.8° |
| N8 | O9 | C10 | C11 | 155.2° | 95.9° |
| N8 | O9 | C10 | C23 | 83.6° | 145.1° |
| C7 | N8 | O9 | C10 | 24.6° | 16.3° |
| N8 | C7 | C6 | C2 | 1.5° | 0.4° |
| N8 | C7 | C6 | C25 | 179.4° | 179.7° |
| N8 | C7 | C6 | S5 | 176.7° | 179.6° |
| N8 | C7 | C25 | C10 | 21.9° | 14.0° |
| N8 | C7 | C25 | H15 | 96.8° | 132.3° |
| N8 | C7 | C25 | H16 | 140.6° | 104.2° |
| O9 | C10 | C25 | C7 | 34.3° | 22.6° |
| O9 | C10 | C25 | C11 | 117.3° | 120.3° |
| O9 | C10 | C25 | C23 | 121.3° | 121.7° |
| O9 | C10 | C11 | C23 | 125.5° | 123.1° |
| O9 | C10 | C11 | C12 | 139.1° | 99.4° |
| O9 | C10 | C23 | O24 | 47.0° | 72.5° |
| O9 | C10 | C23 | N13 | 131.5° | 107.5° |
| O9 | C10 | C11 | H5 | 20.1° | 18.6° |
| O9 | C10 | C11 | H6 | 102.0° | 142.5° |
| O9 | C10 | C25 | H15 | 84.4° | 140.8° |
| O9 | C10 | C25 | H16 | 153.1° | 95.6° |
| C2 | C3 | C4 | H12 | 180.0° | 179.9° |
| C3 | C2 | C6 | C7 | 179.4° | 179.8° |
| C3 | C2 | C6 | S5 | 2.1° | 0.2° |
| C2 | C3 | C4 | S5 | 1.4° | 0.1° |
| C3 | C2 | C1 | H1 | 90.9° | 90.0° |
| C3 | C2 | C1 | H2 | 149.1° | 150.0° |
| C3 | C2 | C1 | H3 | 29.1° | 30.0° |
| C2 | C3 | C4 | H4 | 178.5° | 179.9° |
| C6 | C2 | C3 | C4 | 2.4° | 0.2° |
| C2 | C6 | C7 | S5 | 178.2° | 180.0° |
| C2 | C6 | C7 | C25 | 179.0° | 180.0° |
| C2 | C6 | S5 | C4 | 1.1° | 0.1° |
| C6 | C2 | C1 | H1 | 91.0° | 90.3° |
| C6 | C2 | C1 | H2 | 29.0° | 29.8° |
| C6 | C2 | C1 | H3 | 149.0° | 149.8° |
| C6 | C2 | C3 | H12 | 177.6° | 179.9° |
| C3 | C4 | S5 | C6 | 0.2° | 0.0° |
| C3 | C4 | S5 | H4 | 180.0° | 180.0° |
| C7 | C6 | S5 | C4 | 179.6° | 179.9° |
| C6 | C7 | C25 | C10 | 158.5° | 165.7° |
| C6 | C7 | C25 | H15 | 82.7° | 47.4° |
| C6 | C7 | C25 | H16 | 39.8° | 76.1° |
| C25 | C7 | C6 | S5 | 2.7° | 0.0° |
| C7 | C25 | C10 | H15 | 118.7° | 118.2° |
| C7 | C25 | C10 | H16 | 118.7° | 118.2° |
| C7 | C25 | C10 | C11 | 151.6° | 97.7° |
| C7 | C25 | C10 | C23 | 87.0° | 144.3° |
| C7 | C25 | H15 | H16 | 123.7° | 123.5° |
| C6 | S5 | C4 | H4 | 179.8° | 180.0° |
| S5 | C4 | C3 | H12 | 178.6° | 180.0° |
| C25 | C10 | C11 | C23 | 124.2° | 121.9° |
| C25 | C10 | C11 | C12 | 110.6° | 145.5° |
| C25 | C10 | C23 | O24 | 64.9° | 43.7° |
| C25 | C10 | C23 | N13 | 116.6° | 136.3° |
| C25 | C10 | C11 | H5 | 130.4° | 96.5° |
| C25 | C10 | C11 | H6 | 8.3° | 27.5° |
| C10 | C25 | H15 | H16 | 123.6° | 123.5° |
| C10 | C11 | C12 | H5 | 118.9° | 118.0° |
| C10 | C11 | C12 | H6 | 119.0° | 118.0° |
| C10 | C11 | C12 | N13 | 14.1° | 24.3° |
| C11 | C10 | C23 | O24 | 170.1° | 164.9° |
| C11 | C10 | C23 | N13 | 8.4° | 15.1° |
| C10 | C11 | H5 | H6 | 123.0° | 124.0° |
| C10 | C11 | C12 | H7 | 133.7° | 94.7° |
| C10 | C11 | C12 | H8 | 105.5° | 143.3° |
| C11 | C10 | C25 | H15 | 32.9° | 20.5° |
| C11 | C10 | C25 | H16 | 89.7° | 144.1° |
| C12 | C11 | C10 | C23 | 13.6° | 23.7° |
| C11 | C12 | N13 | H7 | 119.6° | 119.0° |
| C11 | C12 | N13 | H8 | 119.6° | 118.9° |
| C11 | C12 | N13 | C23 | 9.9° | 16.8° |
| C11 | C12 | N13 | C14 | 174.4° | 163.2° |
| C12 | C11 | H5 | H6 | 123.0° | 124.0° |
| C11 | C12 | H7 | H8 | 121.3° | 121.9° |
| C10 | C23 | N13 | C12 | 1.0° | 1.1° |
| C10 | C23 | O24 | N13 | 178.3° | 179.9° |
| C10 | C23 | N13 | C14 | 176.6° | 178.8° |
| C23 | C10 | C11 | H5 | 105.4° | 141.6° |
| C23 | C10 | C11 | H6 | 132.5° | 94.4° |
| C23 | C10 | C25 | H15 | 154.3° | 97.5° |
| C23 | C10 | C25 | H16 | 31.8° | 26.1° |
| C12 | N13 | C23 | O24 | 179.6° | 178.8° |
| C12 | N13 | C23 | C14 | 175.6° | 179.9° |
| C12 | N13 | C14 | C15 | 108.2° | 90.0° |
| N13 | C12 | C11 | H5 | 104.8° | 142.3° |
| N13 | C12 | C11 | H6 | 133.1° | 93.7° |
| N13 | C12 | H7 | H8 | 121.2° | 122.0° |
| C12 | N13 | C14 | H9 | 13.1° | 150.0° |
| C12 | N13 | C14 | H10 | 130.6° | 30.1° |
| O24 | C23 | N13 | C14 | 4.8° | 1.2° |
| C23 | N13 | C14 | C15 | 76.7° | 90.0° |
| C23 | N13 | C12 | H7 | 129.5° | 102.3° |
| C23 | N13 | C12 | H8 | 109.7° | 135.7° |
| C23 | N13 | C14 | H9 | 162.1° | 30.0° |
| C23 | N13 | C14 | H10 | 44.5° | 150.0° |
| N13 | C14 | C15 | H9 | 121.2° | 120.0° |
| N13 | C14 | C15 | H10 | 121.2° | 120.1° |
| N13 | C14 | C15 | C16 | 80.4° | 90.0° |
| N13 | C14 | C15 | C21 | 98.8° | 90.0° |
| C14 | N13 | C12 | H7 | 54.8° | 77.8° |
| C14 | N13 | C12 | H8 | 66.0° | 44.2° |
| N13 | C14 | H9 | H10 | 116.2° | 120.0° |
| F17 | C16 | C15 | C14 | 0.8° | 0.2° |
| F17 | C16 | C15 | C18 | 178.6° | 179.8° |
| F17 | C16 | C15 | C21 | 179.9° | 179.8° |
| F17 | C16 | C18 | C19 | 178.9° | 179.8° |
| F17 | C16 | C18 | H13 | 1.1° | 0.2° |
| C14 | C15 | C16 | C21 | 179.2° | 180.0° |
| C14 | C15 | C16 | C18 | 179.4° | 180.0° |
| C14 | C15 | C21 | F22 | 0.5° | 0.0° |
| C14 | C15 | C21 | C20 | 179.6° | 180.0° |
| C15 | C14 | H9 | H10 | 116.2° | 120.0° |
| C15 | C16 | C18 | C19 | 0.3° | 0.0° |
| C16 | C15 | C21 | F22 | 179.6° | 180.0° |
| C16 | C15 | C21 | C20 | 1.2° | 0.0° |
| C16 | C15 | C14 | H9 | 40.8° | 30.0° |
| C16 | C15 | C14 | H10 | 158.4° | 149.9° |
| C15 | C16 | C18 | H13 | 179.7° | 180.0° |
| C18 | C16 | C15 | C21 | 1.5° | 0.0° |
| C16 | C18 | C19 | H13 | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 1.2° | 0.0° |
| C16 | C18 | C19 | H14 | 178.8° | 180.0° |
| C15 | C21 | F22 | C20 | 179.2° | 180.0° |
| C15 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C15 | C14 | H9 | 140.1° | 150.0° |
| C21 | C15 | C14 | H10 | 22.5° | 30.0° |
| C15 | C21 | C20 | H11 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 1.4° | 0.0° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 178.6° | 180.0° |
| F22 | C21 | C20 | C19 | 178.9° | 180.0° |
| F22 | C21 | C20 | H11 | 1.1° | 0.0° |
| C21 | C20 | C19 | H11 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 178.6° | 180.0° |
| C20 | C19 | C18 | H13 | 178.8° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H4 | C4 | C3 | H12 | 1.5° | 0.0° |
| H5 | C11 | C12 | H7 | 14.8° | 23.3° |
| H5 | C11 | C12 | H8 | 135.6° | 98.7° |
| H6 | C11 | C12 | H7 | 107.3° | 147.3° |
| H6 | C11 | C12 | H8 | 13.5° | 25.3° |
| H11 | C20 | C19 | H14 | 1.4° | 0.0° |
| H13 | C18 | C19 | H14 | 1.2° | 0.0° |
