8RW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C21 | sing | 1.40Å | 1.30Å | |
| N4 | C9 | sing | 1.35Å | 1.33Å | |
| F3 | C21 | sing | 1.40Å | 1.31Å | |
| O2 | C9 | doub | 1.22Å | 1.19Å | |
| C21 | O4 | sing | 1.43Å | 1.32Å | |
| C21 | F1 | sing | 1.40Å | 1.30Å | |
| C9 | N3 | sing | 1.35Å | 1.45Å | |
| O4 | C20 | sing | 1.36Å | 1.40Å | |
| N3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.32Å | Aromatic |
| C22 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| O3 | C6 | doub | 1.22Å | 1.23Å | |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.41Å | 1.41Å | |
| C7 | C11 | sing | 1.47Å | 1.41Å | Aromatic |
| N5 | C16 | sing | 1.40Å | 1.37Å | |
| N5 | C1 | sing | 1.35Å | 1.34Å | |
| C6 | N2 | sing | 1.35Å | 1.30Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.55Å | 1.50Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C3 | C4 | sing | 1.55Å | 1.46Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C21 | F3 | 108.4° | 109.5° |
| F2 | C21 | O4 | 115.0° | 109.5° |
| F2 | C21 | F1 | 107.4° | 109.5° |
| N4 | C9 | O2 | 124.6° | 120.0° |
| N4 | C9 | N3 | 114.1° | 119.9° |
| C9 | N4 | H13 | 120.0° | 120.1° |
| C9 | N4 | H14 | 120.0° | 120.0° |
| F3 | C21 | O4 | 110.4° | 109.4° |
| F3 | C21 | F1 | 104.6° | 109.5° |
| O2 | C9 | N3 | 121.2° | 120.0° |
| O4 | C21 | F1 | 110.6° | 109.5° |
| C21 | O4 | C20 | 115.8° | 117.0° |
| C9 | N3 | C8 | 126.9° | 125.2° |
| C9 | N3 | C10 | 126.1° | 125.1° |
| O4 | C20 | C22 | 118.5° | 120.0° |
| O4 | C20 | C19 | 119.9° | 120.1° |
| C8 | N3 | C10 | 107.0° | 109.7° |
| N3 | C8 | C7 | 111.4° | 109.8° |
| N3 | C8 | H6 | 124.3° | 125.1° |
| N3 | C10 | C15 | 130.3° | 133.3° |
| N3 | C10 | C11 | 106.5° | 107.2° |
| C8 | C7 | N2 | 126.4° | 126.5° |
| C8 | C7 | C11 | 106.2° | 107.1° |
| C7 | C8 | H6 | 124.3° | 125.1° |
| C20 | C22 | C16 | 119.0° | 119.9° |
| C22 | C20 | C19 | 121.5° | 119.9° |
| C20 | C22 | H20 | 120.5° | 120.0° |
| C22 | C16 | N5 | 117.9° | 120.1° |
| C22 | C16 | C17 | 121.3° | 119.9° |
| C16 | C22 | H20 | 120.5° | 120.1° |
| C20 | C19 | C18 | 118.6° | 120.1° |
| C20 | C19 | H19 | 120.7° | 120.0° |
| O3 | C6 | N2 | 118.7° | 120.1° |
| O3 | C6 | N1 | 121.8° | 120.0° |
| C15 | C10 | C11 | 123.1° | 119.5° |
| C10 | C15 | C14 | 117.4° | 119.9° |
| C10 | C15 | H15 | 121.3° | 120.0° |
| C10 | C11 | C7 | 108.9° | 106.2° |
| C10 | C11 | C12 | 117.9° | 120.0° |
| N2 | C7 | C11 | 127.4° | 126.5° |
| C7 | N2 | C6 | 124.3° | 120.0° |
| C7 | N2 | H9 | 117.8° | 120.0° |
| C7 | C11 | C12 | 133.2° | 133.8° |
| C16 | N5 | C1 | 127.4° | 120.0° |
| N5 | C16 | C17 | 120.1° | 120.0° |
| C16 | N5 | H16 | 116.3° | 120.0° |
| N5 | C1 | C2 | 117.6° | 120.0° |
| N5 | C1 | O1 | 123.1° | 120.0° |
| C1 | N5 | H16 | 116.3° | 120.0° |
| N2 | C6 | N1 | 119.5° | 120.0° |
| C6 | N2 | H9 | 117.9° | 120.1° |
| C6 | N1 | C2 | 122.9° | 125.7° |
| C6 | N1 | C5 | 129.2° | 125.7° |
| C15 | C14 | C13 | 120.4° | 120.6° |
| C15 | C14 | H3 | 119.8° | 119.7° |
| C14 | C15 | H15 | 121.3° | 120.1° |
| C16 | C17 | C18 | 119.1° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| N1 | C2 | C1 | 116.1° | 110.3° |
| N1 | C2 | C3 | 107.1° | 104.8° |
| C2 | N1 | C5 | 107.9° | 108.7° |
| N1 | C2 | H12 | 105.8° | 110.3° |
| C1 | C2 | C3 | 116.2° | 110.4° |
| C2 | C1 | O1 | 119.3° | 120.1° |
| C1 | C2 | H12 | 105.3° | 110.3° |
| C2 | C3 | C4 | 104.6° | 101.6° |
| C2 | C3 | H10 | 110.7° | 111.1° |
| C2 | C3 | H11 | 110.7° | 111.1° |
| C3 | C2 | H12 | 105.2° | 110.5° |
| C19 | C18 | C17 | 120.4° | 120.1° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | H19 | 120.7° | 119.9° |
| C11 | C12 | C13 | 118.9° | 119.7° |
| C11 | C12 | H7 | 120.6° | 120.2° |
| N1 | C5 | C4 | 102.4° | 107.3° |
| N1 | C5 | H4 | 111.2° | 109.9° |
| N1 | C5 | H5 | 111.2° | 110.0° |
| C3 | C4 | C5 | 105.6° | 102.9° |
| C3 | C4 | H1 | 110.4° | 110.7° |
| C3 | C4 | H2 | 110.4° | 110.9° |
| C4 | C3 | H10 | 110.7° | 110.9° |
| C4 | C3 | H11 | 110.7° | 111.0° |
| C5 | C4 | H1 | 110.4° | 110.7° |
| C5 | C4 | H2 | 110.4° | 110.7° |
| C4 | C5 | H4 | 111.2° | 109.9° |
| C4 | C5 | H5 | 111.2° | 109.9° |
| C14 | C13 | C12 | 121.9° | 120.4° |
| C13 | C14 | H3 | 119.8° | 119.7° |
| C14 | C13 | H8 | 119.1° | 119.8° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C13 | C12 | H7 | 120.5° | 120.1° |
| C12 | C13 | H8 | 119.0° | 119.8° |
| H1 | C4 | H2 | 109.5° | 110.7° |
| H4 | C5 | H5 | 109.4° | 109.9° |
| H10 | C3 | H11 | 109.4° | 110.9° |
| H13 | N4 | H14 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C21 | F3 | O4 | 126.7° | 120.0° |
| F2 | C21 | F3 | F1 | 114.3° | 120.0° |
| F2 | C21 | O4 | F1 | 121.8° | 120.0° |
| F2 | C21 | O4 | C20 | 171.7° | 180.0° |
| N4 | C9 | O2 | N3 | 178.0° | 179.9° |
| N4 | C9 | N3 | C8 | 9.9° | 0.1° |
| N4 | C9 | N3 | C10 | 168.7° | 180.0° |
| C9 | N4 | H13 | H14 | 179.9° | 180.0° |
| F3 | C21 | O4 | F1 | 115.2° | 120.0° |
| F3 | C21 | O4 | C20 | 65.3° | 60.0° |
| O2 | C9 | N3 | C8 | 168.3° | 180.0° |
| O2 | C9 | N3 | C10 | 13.1° | 0.0° |
| O2 | C9 | N4 | H13 | 0.0° | 180.0° |
| O2 | C9 | N4 | H14 | 180.0° | 0.1° |
| C21 | O4 | C20 | C22 | 90.9° | 179.7° |
| C21 | O4 | C20 | C19 | 93.1° | 0.0° |
| F1 | C21 | O4 | C20 | 50.0° | 60.0° |
| C9 | N3 | C8 | C10 | 178.8° | 180.0° |
| C9 | N3 | C8 | C7 | 180.0° | 179.9° |
| C9 | N3 | C10 | C15 | 2.1° | 0.1° |
| C9 | N3 | C10 | C11 | 177.8° | 180.0° |
| C9 | N3 | C8 | H6 | 0.0° | 0.4° |
| N3 | C9 | N4 | H13 | 178.1° | 0.0° |
| N3 | C9 | N4 | H14 | 1.8° | 180.0° |
| O4 | C20 | C22 | C19 | 176.0° | 179.7° |
| O4 | C20 | C22 | C16 | 179.2° | 179.8° |
| O4 | C20 | C19 | C18 | 177.9° | 180.0° |
| O4 | C20 | C19 | H19 | 2.1° | 0.1° |
| O4 | C20 | C22 | H20 | 0.8° | 0.2° |
| N3 | C8 | C7 | H6 | 180.0° | 179.5° |
| C8 | N3 | C10 | C15 | 176.7° | 180.0° |
| C8 | N3 | C10 | C11 | 1.0° | 0.0° |
| N3 | C8 | C7 | N2 | 176.7° | 179.6° |
| N3 | C8 | C7 | C11 | 2.9° | 0.3° |
| C10 | N3 | C8 | C7 | 1.2° | 0.2° |
| N3 | C10 | C15 | C11 | 175.1° | 180.0° |
| N3 | C10 | C11 | C7 | 2.8° | 0.1° |
| N3 | C10 | C15 | C14 | 173.4° | 179.9° |
| N3 | C10 | C11 | C12 | 178.9° | 179.7° |
| C10 | N3 | C8 | H6 | 178.8° | 179.7° |
| N3 | C10 | C15 | H15 | 6.6° | 0.1° |
| C8 | C7 | C11 | C10 | 3.5° | 0.2° |
| C8 | C7 | N2 | C11 | 179.5° | 179.8° |
| C8 | C7 | N2 | C6 | 97.3° | 0.2° |
| C8 | C7 | C11 | C12 | 178.6° | 179.7° |
| C8 | C7 | N2 | H9 | 82.7° | 179.7° |
| C20 | C22 | C16 | H20 | 180.0° | 179.5° |
| C20 | C22 | C16 | N5 | 176.5° | 179.7° |
| C20 | C22 | C16 | C17 | 6.3° | 0.5° |
| C22 | C20 | C19 | C18 | 2.0° | 0.3° |
| C22 | C20 | C19 | H19 | 178.0° | 179.8° |
| C16 | C22 | C20 | C19 | 4.8° | 0.5° |
| C22 | C16 | N5 | C17 | 170.3° | 179.8° |
| C22 | C16 | N5 | C1 | 144.0° | 33.5° |
| C22 | C16 | C17 | C18 | 4.9° | 0.3° |
| C22 | C16 | N5 | H16 | 36.0° | 146.4° |
| C22 | C16 | C17 | H17 | 175.1° | 179.8° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.5° | 0.1° |
| C20 | C19 | C18 | H18 | 179.5° | 179.9° |
| C19 | C20 | C22 | H20 | 175.2° | 180.0° |
| O3 | C6 | N2 | C7 | 5.7° | 0.1° |
| O3 | C6 | N2 | N1 | 179.2° | 179.9° |
| O3 | C6 | N1 | C2 | 4.1° | 0.0° |
| O3 | C6 | N1 | C5 | 177.9° | 180.0° |
| O3 | C6 | N2 | H9 | 174.3° | 180.0° |
| C15 | C10 | C11 | C7 | 178.9° | 179.8° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 2.9° | 0.3° |
| C10 | C15 | C14 | C13 | 6.0° | 0.1° |
| C10 | C15 | C14 | H3 | 174.0° | 179.7° |
| C10 | C11 | C7 | N2 | 176.0° | 179.6° |
| C10 | C11 | C7 | C12 | 177.9° | 179.5° |
| C11 | C10 | C15 | C14 | 1.7° | 0.0° |
| C10 | C11 | C12 | C13 | 3.1° | 0.6° |
| C10 | C11 | C12 | H7 | 176.9° | 180.0° |
| C11 | C10 | C15 | H15 | 178.3° | 179.9° |
| C7 | N2 | C6 | H9 | 180.0° | 179.9° |
| C7 | N2 | C6 | N1 | 175.1° | 180.0° |
| N2 | C7 | C11 | C12 | 1.9° | 0.1° |
| N2 | C7 | C8 | H6 | 3.3° | 0.1° |
| C11 | C7 | N2 | C6 | 82.2° | 180.0° |
| C7 | C11 | C12 | C13 | 179.1° | 180.0° |
| C11 | C7 | C8 | H6 | 177.1° | 179.7° |
| C7 | C11 | C12 | H7 | 0.9° | 0.6° |
| C11 | C7 | N2 | H9 | 97.8° | 0.1° |
| C16 | N5 | C1 | H16 | 180.0° | 179.9° |
| C16 | N5 | C1 | C2 | 178.8° | 174.6° |
| C16 | N5 | C1 | O1 | 2.1° | 5.3° |
| N5 | C16 | C17 | C18 | 174.9° | 179.9° |
| N5 | C16 | C17 | H17 | 5.1° | 0.0° |
| N5 | C16 | C22 | H20 | 3.5° | 0.2° |
| C1 | N5 | C16 | C17 | 45.7° | 146.8° |
| N5 | C1 | C2 | N1 | 147.1° | 161.4° |
| N5 | C1 | C2 | O1 | 179.2° | 179.9° |
| N5 | C1 | C2 | C3 | 85.6° | 83.1° |
| N5 | C1 | C2 | H12 | 30.4° | 39.3° |
| N2 | C6 | N1 | C2 | 176.7° | 180.0° |
| N2 | C6 | N1 | C5 | 1.3° | 0.1° |
| C6 | N1 | C2 | C5 | 178.3° | 180.0° |
| C6 | N1 | C2 | C1 | 59.1° | 37.1° |
| C6 | N1 | C2 | C3 | 169.2° | 155.9° |
| C6 | N1 | C5 | C4 | 152.5° | 179.0° |
| C6 | N1 | C5 | H4 | 33.6° | 59.6° |
| C6 | N1 | C5 | H5 | 88.6° | 61.5° |
| N1 | C6 | N2 | H9 | 5.0° | 0.1° |
| C6 | N1 | C2 | H12 | 57.3° | 85.1° |
| C15 | C14 | C13 | H3 | 180.0° | 179.6° |
| C15 | C14 | C13 | C12 | 5.9° | 0.4° |
| C15 | C14 | C13 | H8 | 174.1° | 179.7° |
| C16 | C17 | C18 | C19 | 2.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | N5 | H16 | 134.3° | 33.3° |
| C16 | C17 | C18 | H18 | 178.1° | 179.9° |
| C17 | C16 | C22 | H20 | 173.7° | 180.0° |
| N1 | C2 | C1 | C3 | 127.3° | 115.4° |
| N1 | C2 | C1 | H12 | 116.7° | 122.2° |
| N1 | C2 | C3 | H12 | 112.3° | 118.9° |
| N1 | C2 | C1 | O1 | 33.7° | 18.6° |
| N1 | C2 | C3 | C4 | 10.2° | 37.0° |
| C2 | N1 | C5 | C4 | 29.3° | 1.0° |
| C2 | N1 | C5 | H4 | 148.2° | 120.5° |
| C2 | N1 | C5 | H5 | 89.5° | 118.4° |
| N1 | C2 | C3 | H10 | 109.1° | 155.1° |
| N1 | C2 | C3 | H11 | 129.4° | 81.1° |
| C1 | C2 | C3 | H12 | 116.0° | 122.3° |
| C1 | C2 | N1 | C5 | 119.2° | 143.0° |
| C1 | C2 | C3 | C4 | 141.8° | 155.8° |
| C1 | C2 | C3 | H10 | 22.6° | 86.1° |
| C1 | C2 | C3 | H11 | 98.9° | 37.8° |
| C2 | C1 | N5 | H16 | 1.3° | 5.2° |
| C3 | C2 | N1 | C5 | 12.5° | 24.1° |
| C3 | C2 | C1 | O1 | 93.6° | 96.8° |
| C2 | C3 | C4 | H10 | 119.3° | 118.1° |
| C2 | C3 | C4 | H11 | 119.2° | 118.1° |
| C2 | C3 | C4 | C5 | 28.3° | 35.5° |
| C2 | C3 | C4 | H1 | 147.7° | 82.8° |
| C2 | C3 | C4 | H2 | 91.1° | 153.9° |
| C2 | C3 | H10 | H11 | 122.2° | 124.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 178.1° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.6° |
| C11 | C12 | C13 | H7 | 180.0° | 179.4° |
| C11 | C12 | C13 | H8 | 178.9° | 179.5° |
| N1 | C5 | C4 | C3 | 35.8° | 22.2° |
| N1 | C5 | C4 | H4 | 118.9° | 119.4° |
| N1 | C5 | C4 | H5 | 118.9° | 119.5° |
| N1 | C5 | C4 | H1 | 155.2° | 96.2° |
| N1 | C5 | C4 | H2 | 83.6° | 140.7° |
| N1 | C5 | H4 | H5 | 123.3° | 121.2° |
| C5 | N1 | C2 | H12 | 124.4° | 94.9° |
| O1 | C1 | C2 | H12 | 150.5° | 140.8° |
| O1 | C1 | N5 | H16 | 177.9° | 174.8° |
| C3 | C4 | C5 | H1 | 119.4° | 118.4° |
| C3 | C4 | C5 | H2 | 119.4° | 118.5° |
| C3 | C4 | H1 | H2 | 121.8° | 123.3° |
| C3 | C4 | C5 | H4 | 154.6° | 97.2° |
| C3 | C4 | C5 | H5 | 83.1° | 141.8° |
| C4 | C3 | H10 | H11 | 122.2° | 123.8° |
| C4 | C3 | C2 | H12 | 102.1° | 81.9° |
| C5 | C4 | H1 | H2 | 121.8° | 123.1° |
| C4 | C5 | H4 | H5 | 123.3° | 121.0° |
| C5 | C4 | C3 | H10 | 90.9° | 153.7° |
| C5 | C4 | C3 | H11 | 147.6° | 82.6° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | H7 | 178.9° | 179.9° |
| C13 | C14 | C15 | H15 | 174.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C12 | C13 | C14 | H3 | 174.1° | 180.0° |
| H1 | C4 | C5 | H4 | 86.0° | 144.4° |
| H1 | C4 | C5 | H5 | 36.3° | 23.4° |
| H1 | C4 | C3 | H10 | 28.5° | 35.3° |
| H1 | C4 | C3 | H11 | 93.0° | 159.0° |
| H2 | C4 | C5 | H4 | 35.2° | 21.3° |
| H2 | C4 | C5 | H5 | 157.5° | 99.7° |
| H2 | C4 | C3 | H10 | 149.7° | 88.0° |
| H2 | C4 | C3 | H11 | 28.2° | 35.8° |
| H3 | C14 | C13 | H8 | 5.9° | 0.1° |
| H3 | C14 | C15 | H15 | 6.0° | 0.3° |
| H7 | C12 | C13 | H8 | 1.1° | 0.1° |
| H10 | C3 | C2 | H12 | 138.6° | 36.2° |
| H11 | C3 | C2 | H12 | 17.1° | 160.0° |
| H17 | C17 | C18 | H18 | 1.9° | 0.0° |
| H18 | C18 | C19 | H19 | 0.5° | 0.0° |
