WP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | N27 | sing | 1.46Å | 1.40Å | |
| C29 | N27 | sing | 1.47Å | 1.42Å | |
| N27 | C26 | sing | 1.35Å | 1.36Å | |
| C22 | C21 | sing | 1.40Å | 1.44Å | Aromatic |
| C22 | N23 | doub | 1.31Å | 1.36Å | Aromatic |
| C26 | C21 | sing | 1.48Å | 1.46Å | |
| C26 | O28 | doub | 1.22Å | 1.26Å | |
| C21 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.33Å | Aromatic |
| C19 | N24 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.49Å | |
| N24 | C25 | sing | 1.46Å | 1.43Å | |
| C18 | O20 | doub | 1.22Å | 1.26Å | |
| C18 | N17 | sing | 1.35Å | 1.39Å | |
| N17 | C1 | sing | 1.39Å | 1.41Å | |
| C1 | C2 | sing | 1.41Å | 1.47Å | Aromatic |
| C1 | N4 | doub | 1.32Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | N6 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | N6 | sing | 1.37Å | 1.45Å | Aromatic |
| C5 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.44Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | F16 | sing | 1.35Å | 1.37Å | |
| C14 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C29 | H13 | sing | 1.09Å | 1.10Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | N27 | C29 | 115.6° | 120.0° |
| C30 | N27 | C26 | 124.4° | 120.0° |
| N27 | C30 | H16 | 109.5° | 109.5° |
| N27 | C30 | H17 | 109.5° | 109.5° |
| N27 | C30 | H18 | 109.5° | 109.5° |
| C29 | N27 | C26 | 119.9° | 120.0° |
| N27 | C29 | H13 | 109.5° | 109.5° |
| N27 | C29 | H14 | 109.4° | 109.5° |
| N27 | C29 | H15 | 109.5° | 109.5° |
| N27 | C26 | C21 | 116.6° | 120.0° |
| N27 | C26 | O28 | 118.7° | 120.0° |
| C21 | C22 | N23 | 110.5° | 108.5° |
| C22 | C21 | C26 | 125.3° | 126.4° |
| C22 | C21 | C19 | 104.3° | 107.2° |
| C21 | C22 | H4 | 124.8° | 125.8° |
| C22 | N23 | N24 | 106.3° | 109.2° |
| N23 | C22 | H4 | 124.7° | 125.7° |
| C21 | C26 | O28 | 124.7° | 120.0° |
| C26 | C21 | C19 | 130.2° | 126.4° |
| C21 | C19 | N24 | 106.3° | 107.0° |
| C21 | C19 | C18 | 130.9° | 126.5° |
| N23 | N24 | C19 | 112.3° | 108.1° |
| N23 | N24 | C25 | 125.2° | 125.9° |
| N24 | C19 | C18 | 122.8° | 126.5° |
| C19 | N24 | C25 | 122.5° | 125.9° |
| C19 | C18 | O20 | 121.4° | 120.0° |
| C19 | C18 | N17 | 113.2° | 120.0° |
| N24 | C25 | H5 | 109.5° | 109.5° |
| N24 | C25 | H6 | 109.4° | 109.5° |
| N24 | C25 | H7 | 109.5° | 109.5° |
| O20 | C18 | N17 | 125.4° | 120.0° |
| C18 | N17 | C1 | 125.2° | 120.0° |
| C18 | N17 | H12 | 117.4° | 120.0° |
| N17 | C1 | C2 | 117.7° | 119.9° |
| N17 | C1 | N4 | 119.0° | 119.9° |
| C1 | N17 | H12 | 117.4° | 120.0° |
| C2 | C1 | N4 | 123.3° | 120.2° |
| C1 | C2 | C3 | 119.6° | 119.3° |
| C1 | C2 | H8 | 120.2° | 120.3° |
| C1 | N4 | C5 | 116.2° | 120.9° |
| C2 | C3 | N6 | 118.1° | 119.2° |
| C3 | C2 | H8 | 120.2° | 120.4° |
| C2 | C3 | H9 | 120.9° | 120.4° |
| N4 | C5 | N6 | 123.0° | 120.2° |
| N4 | C5 | N9 | 126.6° | 131.6° |
| C3 | N6 | C5 | 119.5° | 120.2° |
| C3 | N6 | C7 | 133.6° | 132.4° |
| N6 | C3 | H9 | 120.9° | 120.4° |
| N6 | C5 | N9 | 110.3° | 108.1° |
| C5 | N6 | C7 | 106.9° | 107.4° |
| C5 | N9 | C8 | 105.1° | 109.2° |
| N6 | C7 | C8 | 105.4° | 107.0° |
| N6 | C7 | H10 | 127.3° | 126.5° |
| N9 | C8 | C7 | 112.2° | 108.3° |
| N9 | C8 | C10 | 122.4° | 125.8° |
| C7 | C8 | C10 | 125.3° | 125.8° |
| C8 | C7 | H10 | 127.3° | 126.5° |
| C8 | C10 | C11 | 118.7° | 120.1° |
| C8 | C10 | C15 | 120.3° | 120.1° |
| C11 | C10 | C15 | 121.0° | 119.8° |
| C10 | C11 | C14 | 119.3° | 119.9° |
| C10 | C11 | H1 | 120.3° | 120.1° |
| C10 | C15 | C13 | 119.3° | 119.9° |
| C10 | C15 | H3 | 120.3° | 120.0° |
| C11 | C14 | F16 | 119.5° | 120.0° |
| C11 | C14 | C12 | 119.9° | 120.0° |
| C14 | C11 | H1 | 120.4° | 120.1° |
| C15 | C13 | C12 | 120.3° | 120.2° |
| C15 | C13 | H2 | 119.9° | 120.0° |
| C13 | C15 | H3 | 120.4° | 120.1° |
| F16 | C14 | C12 | 120.6° | 120.0° |
| C14 | C12 | C13 | 120.3° | 120.2° |
| C14 | C12 | H11 | 119.9° | 119.9° |
| C12 | C13 | H2 | 119.9° | 119.9° |
| C13 | C12 | H11 | 119.9° | 119.9° |
| H5 | C25 | H6 | 109.5° | 109.5° |
| H5 | C25 | H7 | 109.4° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.4° |
| H13 | C29 | H14 | 109.5° | 109.4° |
| H13 | C29 | H15 | 109.5° | 109.5° |
| H14 | C29 | H15 | 109.5° | 109.4° |
| H16 | C30 | H17 | 109.5° | 109.4° |
| H16 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | N27 | C29 | C26 | 177.4° | 180.0° |
| C30 | N27 | C26 | C21 | 0.2° | 5.5° |
| C30 | N27 | C26 | O28 | 179.6° | 174.7° |
| C30 | N27 | C29 | H13 | 180.0° | 120.0° |
| C30 | N27 | C29 | H14 | 60.0° | 0.0° |
| C30 | N27 | C29 | H15 | 60.0° | 120.0° |
| N27 | C30 | H16 | H17 | 120.0° | 120.0° |
| N27 | C30 | H16 | H18 | 120.0° | 120.0° |
| N27 | C30 | H17 | H18 | 120.0° | 120.0° |
| C29 | N27 | C26 | C21 | 177.3° | 174.6° |
| C29 | N27 | C26 | O28 | 2.4° | 5.3° |
| N27 | C29 | H13 | H14 | 120.0° | 120.0° |
| N27 | C29 | H13 | H15 | 120.0° | 120.0° |
| N27 | C29 | H14 | H15 | 120.0° | 120.0° |
| C29 | N27 | C30 | H16 | 180.0° | 92.3° |
| C29 | N27 | C30 | H17 | 60.0° | 27.7° |
| C29 | N27 | C30 | H18 | 60.0° | 147.7° |
| N27 | C26 | C21 | C22 | 42.8° | 33.4° |
| N27 | C26 | C21 | O28 | 179.7° | 179.9° |
| N27 | C26 | C21 | C19 | 143.6° | 146.7° |
| C26 | N27 | C29 | H13 | 2.7° | 60.1° |
| C26 | N27 | C29 | H14 | 122.6° | 180.0° |
| C26 | N27 | C29 | H15 | 117.4° | 60.0° |
| C26 | N27 | C30 | H16 | 2.8° | 87.7° |
| C26 | N27 | C30 | H17 | 117.2° | 152.4° |
| C26 | N27 | C30 | H18 | 122.8° | 32.3° |
| C21 | C22 | N23 | H4 | 180.0° | 180.0° |
| C22 | C21 | C26 | C19 | 173.6° | 179.9° |
| C22 | C21 | C26 | O28 | 137.0° | 146.7° |
| C21 | C22 | N23 | N24 | 3.1° | 0.0° |
| C22 | C21 | C19 | N24 | 5.9° | 0.0° |
| C22 | C21 | C19 | C18 | 177.5° | 179.7° |
| N23 | C22 | C21 | C26 | 169.2° | 180.0° |
| N23 | C22 | C21 | C19 | 5.8° | 0.0° |
| C22 | N23 | N24 | C19 | 0.9° | 0.0° |
| C22 | N23 | N24 | C25 | 179.6° | 179.7° |
| C26 | C21 | C19 | N24 | 168.7° | 180.0° |
| C26 | C21 | C19 | C18 | 7.9° | 0.3° |
| C26 | C21 | C22 | H4 | 10.8° | 0.0° |
| O28 | C26 | C21 | C19 | 36.6° | 33.2° |
| C21 | C19 | N24 | N23 | 4.6° | 0.0° |
| C21 | C19 | N24 | C18 | 176.9° | 179.7° |
| C21 | C19 | N24 | C25 | 176.0° | 179.7° |
| C21 | C19 | C18 | O20 | 157.6° | 80.0° |
| C21 | C19 | C18 | N17 | 22.9° | 99.9° |
| C19 | C21 | C22 | H4 | 174.2° | 180.0° |
| N23 | N24 | C19 | C25 | 179.5° | 179.8° |
| N23 | N24 | C19 | C18 | 178.6° | 179.7° |
| N24 | N23 | C22 | H4 | 176.9° | 180.0° |
| N23 | N24 | C25 | H5 | 0.0° | 95.4° |
| N23 | N24 | C25 | H6 | 120.0° | 24.6° |
| N23 | N24 | C25 | H7 | 120.0° | 144.6° |
| N24 | C19 | C18 | O20 | 26.4° | 99.6° |
| N24 | C19 | C18 | N17 | 153.1° | 80.5° |
| C19 | N24 | C25 | H5 | 179.4° | 84.9° |
| C19 | N24 | C25 | H6 | 59.4° | 155.1° |
| C19 | N24 | C25 | H7 | 60.6° | 35.1° |
| C18 | C19 | N24 | C25 | 0.9° | 0.0° |
| C19 | C18 | O20 | N17 | 179.4° | 179.9° |
| C19 | C18 | N17 | C1 | 162.5° | 175.3° |
| C19 | C18 | N17 | H12 | 17.5° | 4.7° |
| N24 | C25 | H5 | H6 | 120.0° | 120.1° |
| N24 | C25 | H5 | H7 | 120.0° | 120.0° |
| N24 | C25 | H6 | H7 | 120.0° | 120.0° |
| O20 | C18 | N17 | C1 | 17.0° | 4.8° |
| O20 | C18 | N17 | H12 | 163.1° | 175.2° |
| C18 | N17 | C1 | H12 | 180.0° | 180.0° |
| C18 | N17 | C1 | C2 | 33.2° | 180.0° |
| C18 | N17 | C1 | N4 | 147.4° | 0.3° |
| N17 | C1 | C2 | N4 | 179.5° | 179.7° |
| N17 | C1 | C2 | C3 | 177.2° | 179.7° |
| N17 | C1 | N4 | C5 | 178.0° | 179.7° |
| N17 | C1 | C2 | H8 | 2.8° | 0.3° |
| C1 | C2 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | N4 | C5 | 2.5° | 0.0° |
| C1 | C2 | C3 | N6 | 0.7° | 0.0° |
| C1 | C2 | C3 | H9 | 179.3° | 179.9° |
| C2 | C1 | N17 | H12 | 146.9° | 0.0° |
| N4 | C1 | C2 | C3 | 3.3° | 0.0° |
| C1 | N4 | C5 | N6 | 1.9° | 0.0° |
| C1 | N4 | C5 | N9 | 178.1° | 179.9° |
| N4 | C1 | C2 | H8 | 176.7° | 180.0° |
| N4 | C1 | N17 | H12 | 32.6° | 179.7° |
| C2 | C3 | N6 | H9 | 180.0° | 179.9° |
| C2 | C3 | N6 | C5 | 4.8° | 0.0° |
| C2 | C3 | N6 | C7 | 175.9° | 179.9° |
| N4 | C5 | N6 | C3 | 5.8° | 0.0° |
| N4 | C5 | N6 | N9 | 176.7° | 179.9° |
| N4 | C5 | N6 | C7 | 174.7° | 179.9° |
| N4 | C5 | N9 | C8 | 173.5° | 180.0° |
| C3 | N6 | C5 | C7 | 179.5° | 180.0° |
| C3 | N6 | C5 | N9 | 177.5° | 180.0° |
| C3 | N6 | C7 | C8 | 179.4° | 180.0° |
| N6 | C3 | C2 | H8 | 179.3° | 180.0° |
| C3 | N6 | C7 | H10 | 0.6° | 0.1° |
| N6 | C5 | N9 | C8 | 3.0° | 0.0° |
| C5 | N6 | C7 | C8 | 0.0° | 0.0° |
| C5 | N6 | C3 | H9 | 175.2° | 180.0° |
| C5 | N6 | C7 | H10 | 180.0° | 180.0° |
| N9 | C5 | N6 | C7 | 1.9° | 0.0° |
| C5 | N9 | C8 | C7 | 3.1° | 0.1° |
| C5 | N9 | C8 | C10 | 173.5° | 180.0° |
| N6 | C7 | C8 | N9 | 1.9° | 0.0° |
| N6 | C7 | C8 | H10 | 180.0° | 179.9° |
| N6 | C7 | C8 | C10 | 174.5° | 180.0° |
| C7 | N6 | C3 | H9 | 4.1° | 0.0° |
| N9 | C8 | C7 | C10 | 176.5° | 180.0° |
| N9 | C8 | C10 | C11 | 11.5° | 0.0° |
| N9 | C8 | C10 | C15 | 169.1° | 179.7° |
| N9 | C8 | C7 | H10 | 178.0° | 180.0° |
| C7 | C8 | C10 | C11 | 164.7° | 180.0° |
| C7 | C8 | C10 | C15 | 14.8° | 0.3° |
| C8 | C10 | C11 | C15 | 179.4° | 179.7° |
| C8 | C10 | C11 | C14 | 178.3° | 179.7° |
| C8 | C10 | C15 | C13 | 179.2° | 179.7° |
| C8 | C10 | C11 | H1 | 1.8° | 0.3° |
| C8 | C10 | C15 | H3 | 0.8° | 0.3° |
| C10 | C8 | C7 | H10 | 5.5° | 0.0° |
| C10 | C11 | C14 | H1 | 180.0° | 179.9° |
| C11 | C10 | C15 | C13 | 0.3° | 0.0° |
| C10 | C11 | C14 | F16 | 179.7° | 180.0° |
| C10 | C11 | C14 | C12 | 0.9° | 0.0° |
| C11 | C10 | C15 | H3 | 179.8° | 180.0° |
| C15 | C10 | C11 | C14 | 1.1° | 0.1° |
| C10 | C15 | C13 | H3 | 180.0° | 180.0° |
| C10 | C15 | C13 | C12 | 0.9° | 0.0° |
| C15 | C10 | C11 | H1 | 178.8° | 180.0° |
| C10 | C15 | C13 | H2 | 179.1° | 180.0° |
| C11 | C14 | F16 | C12 | 179.4° | 180.0° |
| C11 | C14 | C12 | C13 | 0.2° | 0.0° |
| C11 | C14 | C12 | H11 | 179.8° | 180.0° |
| C15 | C13 | C12 | C14 | 1.1° | 0.0° |
| C15 | C13 | C12 | H2 | 180.0° | 180.0° |
| C15 | C13 | C12 | H11 | 178.9° | 180.0° |
| F16 | C14 | C12 | C13 | 179.2° | 180.0° |
| F16 | C14 | C11 | H1 | 0.3° | 0.0° |
| F16 | C14 | C12 | H11 | 0.8° | 0.0° |
| C14 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C14 | C11 | H1 | 179.0° | 180.0° |
| C14 | C12 | C13 | H2 | 178.9° | 180.0° |
| C12 | C13 | C15 | H3 | 179.1° | 180.0° |
| H2 | C13 | C15 | H3 | 0.9° | 0.0° |
| H2 | C13 | C12 | H11 | 1.1° | 0.0° |
| H5 | C25 | H6 | H7 | 119.9° | 119.9° |
| H8 | C2 | C3 | H9 | 0.7° | 0.0° |
| H13 | C29 | H14 | H15 | 120.0° | 119.9° |
| H16 | C30 | H17 | H18 | 120.0° | 120.0° |
