1HW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.50Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.40Å | 1.48Å | Aromatic |
| C5 | O24 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | N13 | doub | 1.27Å | 1.25Å | |
| N13 | N12 | sing | 1.40Å | 1.40Å | |
| C11 | N12 | sing | 1.48Å | 1.46Å | |
| C11 | C14 | sing | 1.51Å | 1.48Å | |
| N12 | C20 | sing | 1.35Å | 1.33Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| F26 | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | doub | 1.39Å | 1.48Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C20 | O23 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | O27 | sing | 1.36Å | 1.37Å | |
| C21 | O22 | sing | 1.43Å | 1.43Å | |
| O27 | C28 | sing | 1.43Å | 1.42Å | |
| F31 | C28 | sing | 1.40Å | 1.32Å | |
| C28 | F29 | sing | 1.40Å | 1.32Å | |
| C28 | F30 | sing | 1.40Å | 1.32Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| O22 | H16 | sing | 0.97Å | 0.95Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.7° | 120.5° |
| C1 | C6 | C5 | 121.4° | 120.7° |
| C6 | C1 | H1 | 120.1° | 119.8° |
| C1 | C6 | H5 | 119.3° | 119.6° |
| C1 | C2 | C7 | 121.2° | 119.2° |
| C1 | C2 | C3 | 118.6° | 118.5° |
| C2 | C1 | H1 | 120.1° | 119.7° |
| C6 | C5 | O24 | 119.6° | 120.2° |
| C6 | C5 | C4 | 121.1° | 119.6° |
| C5 | C6 | H5 | 119.3° | 119.6° |
| C2 | C7 | C8 | 111.5° | 113.6° |
| C7 | C2 | C3 | 120.2° | 122.2° |
| C2 | C7 | H6 | 108.9° | 108.6° |
| C2 | C7 | H7 | 109.0° | 108.7° |
| C7 | C8 | C9 | 111.2° | 109.1° |
| C8 | C7 | H6 | 109.0° | 108.7° |
| C8 | C7 | H7 | 109.0° | 108.7° |
| C7 | C8 | H12 | 109.0° | 109.5° |
| C7 | C8 | H13 | 109.0° | 109.6° |
| C2 | C3 | C4 | 120.0° | 121.1° |
| C2 | C3 | C10 | 117.4° | 117.1° |
| O24 | C5 | C4 | 119.4° | 120.2° |
| C5 | O24 | C25 | 119.7° | 117.0° |
| C5 | C4 | C3 | 119.2° | 119.5° |
| C5 | C4 | H2 | 120.4° | 120.2° |
| O24 | C25 | H18 | 109.5° | 109.4° |
| O24 | C25 | H19 | 109.5° | 109.5° |
| O24 | C25 | H20 | 109.5° | 109.5° |
| C4 | C3 | C10 | 122.6° | 121.8° |
| C3 | C4 | H2 | 120.4° | 120.2° |
| C3 | C10 | C9 | 120.8° | 119.4° |
| C3 | C10 | N13 | 126.7° | 131.4° |
| C8 | C9 | C10 | 107.3° | 105.3° |
| C8 | C9 | C11 | 113.3° | 113.2° |
| C8 | C9 | H8 | 110.6° | 111.8° |
| C9 | C8 | H12 | 109.0° | 109.5° |
| C9 | C8 | H13 | 109.0° | 109.5° |
| C10 | C9 | C11 | 103.9° | 103.5° |
| C9 | C10 | N13 | 112.5° | 109.2° |
| C10 | C9 | H8 | 111.1° | 111.4° |
| C9 | C11 | N12 | 99.0° | 103.3° |
| C9 | C11 | C14 | 108.6° | 110.7° |
| C9 | C11 | H4 | 112.1° | 110.8° |
| C11 | C9 | H8 | 110.5° | 111.3° |
| C10 | N13 | N12 | 108.0° | 114.0° |
| N13 | N12 | C11 | 113.5° | 108.7° |
| N13 | N12 | C20 | 122.7° | 125.7° |
| N12 | C11 | C14 | 110.1° | 110.7° |
| C11 | N12 | C20 | 123.7° | 125.6° |
| N12 | C11 | H4 | 113.3° | 110.7° |
| C11 | C14 | C15 | 119.2° | 120.0° |
| C11 | C14 | C19 | 120.0° | 119.9° |
| C14 | C11 | H4 | 112.9° | 110.6° |
| N12 | C20 | C21 | 116.6° | 120.0° |
| N12 | C20 | O23 | 123.1° | 120.1° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | C19 | 120.7° | 120.1° |
| C14 | C15 | H9 | 119.9° | 119.9° |
| C15 | C16 | F26 | 120.6° | 120.1° |
| C15 | C16 | C17 | 119.1° | 119.9° |
| C16 | C15 | H9 | 119.9° | 120.0° |
| C14 | C19 | C18 | 121.3° | 120.1° |
| C14 | C19 | H11 | 119.4° | 119.9° |
| F26 | C16 | C17 | 120.3° | 120.0° |
| C16 | C17 | C18 | 118.9° | 119.9° |
| C16 | C17 | O27 | 120.1° | 120.1° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C19 | C18 | H10 | 120.1° | 120.0° |
| C18 | C19 | H11 | 119.3° | 120.0° |
| C21 | C20 | O23 | 120.3° | 120.0° |
| C20 | C21 | O22 | 109.2° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.4° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C18 | C17 | O27 | 121.0° | 120.0° |
| C17 | C18 | H10 | 120.1° | 120.0° |
| C17 | O27 | C28 | 120.2° | 117.0° |
| O22 | C21 | H14 | 109.5° | 109.5° |
| O22 | C21 | H15 | 109.5° | 109.5° |
| C21 | O22 | H16 | 109.5° | 114.0° |
| O27 | C28 | F31 | 109.5° | 109.5° |
| O27 | C28 | F29 | 109.3° | 109.5° |
| O27 | C28 | F30 | 109.5° | 109.5° |
| F31 | C28 | F29 | 109.6° | 109.4° |
| F31 | C28 | F30 | 109.5° | 109.5° |
| F29 | C28 | F30 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 108.5° |
| H12 | C8 | H13 | 109.5° | 109.6° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.4° |
| H18 | C25 | H20 | 109.4° | 109.4° |
| H19 | C25 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C7 | 179.9° | 178.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C1 | C6 | C5 | O24 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C7 | C3 | 179.8° | 179.2° |
| C1 | C2 | C7 | C8 | 157.3° | 161.4° |
| C1 | C2 | C3 | C4 | 0.2° | 1.0° |
| C1 | C2 | C3 | C10 | 179.9° | 178.2° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C1 | C2 | C7 | H6 | 82.4° | 77.6° |
| C1 | C2 | C7 | H7 | 37.0° | 40.3° |
| C6 | C5 | O24 | C4 | 180.0° | 180.0° |
| C6 | C5 | O24 | C25 | 174.8° | 0.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C2 | C7 | C8 | H6 | 120.3° | 121.0° |
| C2 | C7 | C8 | H7 | 120.3° | 121.1° |
| C7 | C2 | C3 | C4 | 180.0° | 178.2° |
| C7 | C2 | C3 | C10 | 0.3° | 2.6° |
| C2 | C7 | C8 | C9 | 55.5° | 51.1° |
| C7 | C2 | C1 | H1 | 0.1° | 1.7° |
| C2 | C7 | H6 | H7 | 119.1° | 118.0° |
| C2 | C7 | C8 | H12 | 175.8° | 171.0° |
| C2 | C7 | C8 | H13 | 64.8° | 68.8° |
| C8 | C7 | C2 | C3 | 22.9° | 19.4° |
| C7 | C8 | C9 | H12 | 120.2° | 119.9° |
| C7 | C8 | C9 | H13 | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 63.3° | 63.5° |
| C7 | C8 | C9 | C11 | 177.3° | 175.9° |
| C8 | C7 | H6 | H7 | 119.1° | 118.0° |
| C7 | C8 | C9 | H8 | 57.9° | 57.5° |
| C7 | C8 | H12 | H13 | 119.2° | 120.2° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C2 | C3 | C4 | C10 | 179.6° | 179.1° |
| C2 | C3 | C10 | C9 | 10.1° | 19.2° |
| C2 | C3 | C10 | N13 | 167.4° | 159.5° |
| C3 | C2 | C1 | H1 | 179.9° | 179.1° |
| C2 | C3 | C4 | H2 | 179.8° | 179.3° |
| C3 | C2 | C7 | H6 | 97.4° | 101.6° |
| C3 | C2 | C7 | H7 | 143.2° | 140.5° |
| O24 | C5 | C4 | C3 | 179.9° | 180.0° |
| O24 | C5 | C4 | H2 | 0.1° | 0.0° |
| O24 | C5 | C6 | H5 | 0.0° | 0.3° |
| C5 | O24 | C25 | H18 | 180.0° | 180.0° |
| C5 | O24 | C25 | H19 | 60.0° | 60.0° |
| C5 | O24 | C25 | H20 | 60.0° | 60.1° |
| C4 | C5 | O24 | C25 | 5.1° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C10 | 179.8° | 178.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| O24 | C25 | H18 | H19 | 120.1° | 120.0° |
| O24 | C25 | H18 | H20 | 120.0° | 120.0° |
| O24 | C25 | H19 | H20 | 120.0° | 120.1° |
| C4 | C3 | C10 | C9 | 170.2° | 161.7° |
| C4 | C3 | C10 | N13 | 12.3° | 19.6° |
| C3 | C10 | C9 | C8 | 40.6° | 49.5° |
| C3 | C10 | C9 | N13 | 177.9° | 179.0° |
| C3 | C10 | C9 | C11 | 160.8° | 168.6° |
| C3 | C10 | N13 | N12 | 168.5° | 172.7° |
| C10 | C3 | C4 | H2 | 0.2° | 1.5° |
| C3 | C10 | C9 | H8 | 80.3° | 71.8° |
| C8 | C9 | C10 | C11 | 120.2° | 119.0° |
| C8 | C9 | C10 | H8 | 121.0° | 121.3° |
| C8 | C9 | C11 | H8 | 124.8° | 126.8° |
| C8 | C9 | C10 | N13 | 137.2° | 129.5° |
| C8 | C9 | C11 | N12 | 132.2° | 123.8° |
| C8 | C9 | C11 | C14 | 17.3° | 5.3° |
| C8 | C9 | C11 | H4 | 108.1° | 117.7° |
| C9 | C8 | C7 | H6 | 64.8° | 69.9° |
| C9 | C8 | C7 | H7 | 175.8° | 172.2° |
| C9 | C8 | H12 | H13 | 119.2° | 120.1° |
| C10 | C9 | C11 | H8 | 119.2° | 119.7° |
| C9 | C10 | N13 | N12 | 9.2° | 6.1° |
| C10 | C9 | C11 | N12 | 16.1° | 10.3° |
| C10 | C9 | C11 | C14 | 98.7° | 108.1° |
| C10 | C9 | C11 | H4 | 135.9° | 128.9° |
| C10 | C9 | C8 | H12 | 176.4° | 176.6° |
| C10 | C9 | C8 | H13 | 57.0° | 56.4° |
| C11 | C9 | C10 | N13 | 17.0° | 10.4° |
| C9 | C11 | N12 | N13 | 12.6° | 7.6° |
| C9 | C11 | N12 | C14 | 113.7° | 118.5° |
| C9 | C11 | N12 | H4 | 118.9° | 118.6° |
| C9 | C11 | C14 | H4 | 125.0° | 123.2° |
| C9 | C11 | N12 | C20 | 166.4° | 172.3° |
| C9 | C11 | C14 | C15 | 96.0° | 104.6° |
| C9 | C11 | C14 | C19 | 83.9° | 75.1° |
| C11 | C9 | C8 | H12 | 62.4° | 64.2° |
| C11 | C9 | C8 | H13 | 57.0° | 55.9° |
| C10 | N13 | N12 | C11 | 2.9° | 1.2° |
| C10 | N13 | N12 | C20 | 176.1° | 178.8° |
| N13 | C10 | C9 | H8 | 101.8° | 109.2° |
| N13 | N12 | C11 | C20 | 179.0° | 180.0° |
| N13 | N12 | C11 | C14 | 101.1° | 110.9° |
| N13 | N12 | C20 | C21 | 3.9° | 0.0° |
| N13 | N12 | C20 | O23 | 175.8° | 180.0° |
| N13 | N12 | C11 | H4 | 131.5° | 126.2° |
| N12 | C11 | C14 | H4 | 127.7° | 123.0° |
| N12 | C11 | C14 | C15 | 156.6° | 141.5° |
| N12 | C11 | C14 | C19 | 23.5° | 38.8° |
| C11 | N12 | C20 | C21 | 177.2° | 180.0° |
| C11 | N12 | C20 | O23 | 3.1° | 0.0° |
| N12 | C11 | C9 | H8 | 103.1° | 109.4° |
| C14 | C11 | N12 | C20 | 79.9° | 69.2° |
| C11 | C14 | C15 | C19 | 179.9° | 179.7° |
| C11 | C14 | C15 | C16 | 180.0° | 180.0° |
| C11 | C14 | C19 | C18 | 179.9° | 179.7° |
| C14 | C11 | C9 | H8 | 142.1° | 132.2° |
| C11 | C14 | C15 | H9 | 0.1° | 0.0° |
| C11 | C14 | C19 | H11 | 0.1° | 0.3° |
| N12 | C20 | C21 | O23 | 179.7° | 180.0° |
| N12 | C20 | C21 | O22 | 165.0° | 180.0° |
| C20 | N12 | C11 | H4 | 47.5° | 53.7° |
| N12 | C20 | C21 | H14 | 75.0° | 60.0° |
| N12 | C20 | C21 | H15 | 45.1° | 60.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | F26 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.5° |
| C15 | C14 | C11 | H4 | 28.9° | 18.5° |
| C15 | C14 | C19 | H11 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.3° |
| C15 | C16 | F26 | C17 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | O27 | 180.0° | 179.7° |
| C14 | C19 | C18 | H11 | 180.0° | 179.4° |
| C14 | C19 | C18 | C17 | 0.0° | 0.5° |
| C19 | C14 | C11 | H4 | 151.1° | 161.8° |
| C19 | C14 | C15 | H9 | 180.0° | 179.7° |
| C14 | C19 | C18 | H10 | 180.0° | 179.4° |
| F26 | C16 | C17 | C18 | 180.0° | 180.0° |
| F26 | C16 | C17 | O27 | 0.1° | 0.3° |
| F26 | C16 | C15 | H9 | 0.0° | 0.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | O27 | 179.9° | 179.7° |
| C16 | C17 | O27 | C28 | 168.8° | 179.7° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 179.9° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | O27 | 180.0° | 180.0° |
| C20 | C21 | O22 | H14 | 120.0° | 120.0° |
| C20 | C21 | O22 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.1° | 120.0° |
| C20 | C21 | O22 | H16 | 6.5° | 180.0° |
| O23 | C20 | C21 | O22 | 14.7° | 0.1° |
| O23 | C20 | C21 | H14 | 105.3° | 120.0° |
| O23 | C20 | C21 | H15 | 134.6° | 120.0° |
| C18 | C17 | O27 | C28 | 11.1° | 0.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | O27 | C28 | F31 | 105.6° | 60.0° |
| C17 | O27 | C28 | F29 | 14.5° | 60.0° |
| C17 | O27 | C28 | F30 | 134.4° | 180.0° |
| O27 | C17 | C18 | H10 | 0.0° | 0.0° |
| O22 | C21 | H14 | H15 | 120.1° | 120.0° |
| O27 | C28 | F31 | F29 | 119.8° | 120.0° |
| O27 | C28 | F31 | F30 | 120.0° | 120.0° |
| O27 | C28 | F29 | F30 | 119.9° | 120.0° |
| F31 | C28 | F29 | F30 | 120.2° | 120.0° |
| H1 | C1 | C6 | H5 | 0.0° | 0.3° |
| H4 | C11 | C9 | H8 | 16.7° | 9.1° |
| H6 | C7 | C8 | H12 | 55.5° | 49.9° |
| H6 | C7 | C8 | H13 | 175.0° | 170.1° |
| H7 | C7 | C8 | H12 | 63.9° | 67.9° |
| H7 | C7 | C8 | H13 | 55.6° | 52.3° |
| H8 | C9 | C8 | H12 | 62.3° | 62.3° |
| H8 | C9 | C8 | H13 | 178.2° | 177.5° |
| H10 | C18 | C19 | H11 | 0.0° | 0.0° |
| H14 | C21 | O22 | H16 | 113.5° | 60.1° |
| H15 | C21 | O22 | H16 | 126.4° | 59.9° |
| H18 | C25 | H19 | H20 | 119.9° | 120.0° |
