XRC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N29 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.50Å | 1.50Å | |
| C10 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | sing | 1.35Å | 1.40Å | |
| N12 | C24 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | O23 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.72Å | |
| C18 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.75Å | |
| C20 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.57Å | |
| C25 | C26 | sing | 1.50Å | 1.50Å | |
| C26 | N27 | doub | 1.33Å | 1.32Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.34Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.4° | 120.0° |
| F1 | C2 | C7 | 118.1° | 120.0° |
| C3 | C2 | C7 | 122.5° | 120.0° |
| C2 | C3 | C4 | 116.3° | 120.0° |
| C2 | C3 | H30 | 121.9° | 120.0° |
| C2 | C7 | C6 | 120.4° | 120.0° |
| C2 | C7 | H33 | 119.8° | 120.1° |
| C3 | C4 | C5 | 122.5° | 120.1° |
| C4 | C3 | H30 | 121.8° | 120.0° |
| C3 | C4 | H31 | 118.7° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | C8 | 117.4° | 120.0° |
| C5 | C4 | H31 | 118.7° | 120.0° |
| C6 | C5 | C8 | 122.7° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C5 | C6 | H32 | 120.8° | 120.0° |
| C5 | C8 | C9 | 111.6° | 109.5° |
| C5 | C8 | H35 | 108.9° | 109.5° |
| C5 | C8 | H34 | 108.9° | 109.5° |
| C7 | C6 | H32 | 120.8° | 120.0° |
| C6 | C7 | H33 | 119.8° | 120.0° |
| C8 | C9 | C10 | 124.6° | 120.4° |
| C8 | C9 | N29 | 113.6° | 120.4° |
| C9 | C8 | H35 | 108.9° | 109.4° |
| C9 | C8 | H34 | 108.9° | 109.5° |
| C10 | C9 | N29 | 121.9° | 119.2° |
| C9 | C10 | C11 | 122.0° | 118.8° |
| C9 | C10 | C26 | 117.1° | 118.6° |
| C9 | N29 | C28 | 115.1° | 120.6° |
| C11 | C10 | C26 | 120.9° | 122.5° |
| C10 | C11 | N12 | 112.9° | 109.5° |
| C10 | C11 | H37 | 108.6° | 109.5° |
| C10 | C11 | H36 | 108.6° | 109.5° |
| C10 | C26 | C25 | 123.1° | 122.9° |
| C10 | C26 | N27 | 122.3° | 118.7° |
| C11 | N12 | C13 | 119.2° | 121.3° |
| C11 | N12 | C24 | 113.2° | 117.4° |
| N12 | C11 | H37 | 108.6° | 109.5° |
| N12 | C11 | H36 | 108.6° | 109.5° |
| C13 | N12 | C24 | 126.9° | 121.3° |
| N12 | C13 | C14 | 118.0° | 120.0° |
| N12 | C13 | O23 | 119.6° | 120.0° |
| N12 | C24 | C25 | 109.1° | 108.0° |
| N12 | C24 | H43 | 109.6° | 109.8° |
| N12 | C24 | H44 | 109.6° | 109.8° |
| C14 | C13 | O23 | 122.3° | 120.0° |
| C13 | C14 | C15 | 108.8° | 109.5° |
| C13 | C14 | H38 | 109.7° | 109.4° |
| C13 | C14 | H39 | 109.6° | 109.5° |
| C14 | C15 | C16 | 117.5° | 120.0° |
| C14 | C15 | C22 | 123.0° | 120.0° |
| C15 | C14 | H38 | 109.6° | 109.5° |
| C15 | C14 | H39 | 109.6° | 109.5° |
| C16 | C15 | C22 | 119.3° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H40 | 119.9° | 119.9° |
| C15 | C22 | C20 | 119.7° | 120.1° |
| C15 | C22 | H42 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | H40 | 119.8° | 120.1° |
| C16 | C17 | H41 | 119.9° | 120.0° |
| C17 | C18 | CL19 | 119.1° | 120.0° |
| C17 | C18 | C20 | 120.5° | 119.9° |
| C18 | C17 | H41 | 119.8° | 120.0° |
| CL19 | C18 | C20 | 120.4° | 120.0° |
| C18 | C20 | CL21 | 119.0° | 120.0° |
| C18 | C20 | C22 | 119.7° | 120.0° |
| CL21 | C20 | C22 | 121.0° | 120.0° |
| C20 | C22 | H42 | 120.1° | 120.0° |
| C24 | C25 | C26 | 113.2° | 110.7° |
| C25 | C24 | H43 | 109.6° | 109.7° |
| C25 | C24 | H44 | 109.6° | 109.7° |
| C24 | C25 | H45 | 108.5° | 109.2° |
| C24 | C25 | H46 | 108.6° | 109.2° |
| C25 | C26 | N27 | 114.5° | 118.4° |
| C26 | C25 | H45 | 108.5° | 109.2° |
| C26 | C25 | H46 | 108.5° | 109.3° |
| C26 | N27 | C28 | 116.4° | 121.2° |
| N27 | C28 | N29 | 127.2° | 121.7° |
| N27 | C28 | H47 | 116.4° | 119.1° |
| N29 | C28 | H47 | 116.4° | 119.2° |
| H37 | C11 | H36 | 109.5° | 109.4° |
| H43 | C24 | H44 | 109.4° | 109.7° |
| H45 | C25 | H46 | 109.5° | 109.2° |
| H35 | C8 | H34 | 109.5° | 109.4° |
| H38 | C14 | H39 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 177.3° | 179.8° |
| F1 | C2 | C3 | C4 | 177.0° | 180.0° |
| F1 | C2 | C7 | C6 | 177.6° | 179.8° |
| F1 | C2 | C3 | H30 | 3.0° | 0.0° |
| F1 | C2 | C7 | H33 | 2.5° | 0.1° |
| C2 | C3 | C4 | H30 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C3 | C2 | C7 | C6 | 0.2° | 0.5° |
| C2 | C3 | C4 | H31 | 179.3° | 180.0° |
| C3 | C2 | C7 | H33 | 179.8° | 179.7° |
| C7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C7 | C6 | C5 | 0.4° | 0.5° |
| C2 | C7 | C6 | H33 | 180.0° | 179.8° |
| C7 | C2 | C3 | H30 | 179.7° | 179.8° |
| C2 | C7 | C6 | H32 | 179.6° | 179.7° |
| C3 | C4 | C5 | H31 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | C8 | 177.5° | 180.0° |
| C4 | C5 | C6 | C8 | 177.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.3° |
| C4 | C5 | C8 | C9 | 70.2° | 90.0° |
| C5 | C4 | C3 | H30 | 179.3° | 180.0° |
| C4 | C5 | C6 | H32 | 179.9° | 179.9° |
| C4 | C5 | C8 | H35 | 50.1° | 150.0° |
| C4 | C5 | C8 | H34 | 169.5° | 30.0° |
| C5 | C6 | C7 | H32 | 180.0° | 179.8° |
| C6 | C5 | C8 | C9 | 111.9° | 90.0° |
| C6 | C5 | C4 | H31 | 179.5° | 180.0° |
| C5 | C6 | C7 | H33 | 179.6° | 179.7° |
| C6 | C5 | C8 | H35 | 127.8° | 30.0° |
| C6 | C5 | C8 | H34 | 8.4° | 149.9° |
| C8 | C5 | C6 | C7 | 178.0° | 179.8° |
| C5 | C8 | C9 | H35 | 120.3° | 120.0° |
| C5 | C8 | C9 | H34 | 120.3° | 120.1° |
| C5 | C8 | C9 | C10 | 90.9° | 90.0° |
| C5 | C8 | C9 | N29 | 88.7° | 90.0° |
| C8 | C5 | C4 | H31 | 2.5° | 0.0° |
| C8 | C5 | C6 | H32 | 2.1° | 0.0° |
| C5 | C8 | H35 | H34 | 119.0° | 120.0° |
| C8 | C9 | C10 | N29 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 2.2° | 0.3° |
| C8 | C9 | C10 | C26 | 178.4° | 180.0° |
| C8 | C9 | N29 | C28 | 178.9° | 179.9° |
| C9 | C8 | H35 | H34 | 119.0° | 120.0° |
| C9 | C10 | C11 | C26 | 179.4° | 179.7° |
| C9 | C10 | C11 | N12 | 163.3° | 169.1° |
| C9 | C10 | C26 | C25 | 177.0° | 179.4° |
| C9 | C10 | C26 | N27 | 1.3° | 0.3° |
| C10 | C9 | N29 | C28 | 0.7° | 0.1° |
| C9 | C10 | C11 | H37 | 42.9° | 70.8° |
| C9 | C10 | C11 | H36 | 76.1° | 49.1° |
| C10 | C9 | C8 | H35 | 148.8° | 30.0° |
| C10 | C9 | C8 | H34 | 29.4° | 150.0° |
| N29 | C9 | C10 | C11 | 178.3° | 179.7° |
| N29 | C9 | C10 | C26 | 1.1° | 0.0° |
| C9 | N29 | C28 | N27 | 0.4° | 0.0° |
| C9 | N29 | C28 | H47 | 179.6° | 179.7° |
| N29 | C9 | C8 | H35 | 31.7° | 150.0° |
| N29 | C9 | C8 | H34 | 151.1° | 30.0° |
| C10 | C11 | N12 | H37 | 120.5° | 120.0° |
| C10 | C11 | N12 | H36 | 120.5° | 120.0° |
| C10 | C11 | N12 | C13 | 139.8° | 135.7° |
| C10 | C11 | N12 | C24 | 49.7° | 44.3° |
| C11 | C10 | C26 | C25 | 3.6° | 0.9° |
| C11 | C10 | C26 | N27 | 178.1° | 179.4° |
| C10 | C11 | H37 | H36 | 118.5° | 120.0° |
| C26 | C10 | C11 | N12 | 16.0° | 11.2° |
| C10 | C26 | C25 | C24 | 8.9° | 19.6° |
| C10 | C26 | C25 | N27 | 178.4° | 179.7° |
| C10 | C26 | N27 | C28 | 1.0° | 0.4° |
| C26 | C10 | C11 | H37 | 136.5° | 108.9° |
| C26 | C10 | C11 | H36 | 104.5° | 131.2° |
| C10 | C26 | C25 | H45 | 111.6° | 139.9° |
| C10 | C26 | C25 | H46 | 129.5° | 100.7° |
| C11 | N12 | C13 | C24 | 169.2° | 180.0° |
| C11 | N12 | C13 | C14 | 172.5° | 180.0° |
| C11 | N12 | C13 | O23 | 5.7° | 0.0° |
| C11 | N12 | C24 | C25 | 61.4° | 64.2° |
| N12 | C11 | H37 | H36 | 118.5° | 120.0° |
| C11 | N12 | C24 | H43 | 178.6° | 176.1° |
| C11 | N12 | C24 | H44 | 58.5° | 55.4° |
| N12 | C13 | C14 | O23 | 178.1° | 180.0° |
| N12 | C13 | C14 | C15 | 98.5° | 180.0° |
| C13 | N12 | C24 | C25 | 128.9° | 115.8° |
| C13 | N12 | C11 | H37 | 19.3° | 104.2° |
| C13 | N12 | C11 | H36 | 99.7° | 15.7° |
| C13 | N12 | C24 | H43 | 8.9° | 3.9° |
| C13 | N12 | C24 | H44 | 111.2° | 124.6° |
| N12 | C13 | C14 | H38 | 141.6° | 60.0° |
| N12 | C13 | C14 | H39 | 21.4° | 60.0° |
| C24 | N12 | C13 | C14 | 18.4° | 0.0° |
| C24 | N12 | C13 | O23 | 163.5° | 180.0° |
| N12 | C24 | C25 | H43 | 119.9° | 119.7° |
| N12 | C24 | C25 | H44 | 119.9° | 119.7° |
| N12 | C24 | C25 | C26 | 39.7° | 47.2° |
| C24 | N12 | C11 | H37 | 170.1° | 75.8° |
| C24 | N12 | C11 | H36 | 70.9° | 164.3° |
| N12 | C24 | H43 | H44 | 120.2° | 120.8° |
| N12 | C24 | C25 | H45 | 80.8° | 167.5° |
| N12 | C24 | C25 | H46 | 160.3° | 73.2° |
| C13 | C14 | C15 | H38 | 119.9° | 120.0° |
| C13 | C14 | C15 | H39 | 119.9° | 120.1° |
| C13 | C14 | C15 | C16 | 112.7° | 90.0° |
| C13 | C14 | C15 | C22 | 64.0° | 90.3° |
| C13 | C14 | H38 | H39 | 120.3° | 120.0° |
| O23 | C13 | C14 | C15 | 79.6° | 0.1° |
| O23 | C13 | C14 | H38 | 40.3° | 120.0° |
| O23 | C13 | C14 | H39 | 160.5° | 120.0° |
| C14 | C15 | C16 | C22 | 176.9° | 179.8° |
| C14 | C15 | C16 | C17 | 176.3° | 179.7° |
| C14 | C15 | C22 | C20 | 174.9° | 179.7° |
| C14 | C15 | C16 | H40 | 3.7° | 0.3° |
| C14 | C15 | C22 | H42 | 5.1° | 0.2° |
| C15 | C14 | H38 | H39 | 120.3° | 120.0° |
| C15 | C16 | C17 | H40 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C22 | C20 | 1.8° | 0.0° |
| C15 | C16 | C17 | H41 | 179.7° | 180.0° |
| C16 | C15 | C22 | H42 | 178.2° | 180.0° |
| C16 | C15 | C14 | H38 | 7.2° | 30.0° |
| C16 | C15 | C14 | H39 | 127.4° | 150.0° |
| C22 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C22 | C20 | C18 | 2.8° | 0.0° |
| C15 | C22 | C20 | CL21 | 170.7° | 180.0° |
| C15 | C22 | C20 | H42 | 180.0° | 180.0° |
| C22 | C15 | C16 | H40 | 179.4° | 180.0° |
| C22 | C15 | C14 | H38 | 176.1° | 149.8° |
| C22 | C15 | C14 | H39 | 55.9° | 29.8° |
| C16 | C17 | C18 | H41 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL19 | 178.1° | 180.0° |
| C16 | C17 | C18 | C20 | 1.3° | 0.0° |
| C17 | C18 | CL19 | C20 | 179.5° | 179.9° |
| C17 | C18 | C20 | CL21 | 171.1° | 180.0° |
| C17 | C18 | C20 | C22 | 2.6° | 0.0° |
| C18 | C17 | C16 | H40 | 179.7° | 180.0° |
| CL19 | C18 | C20 | CL21 | 9.4° | 0.0° |
| CL19 | C18 | C20 | C22 | 176.9° | 180.0° |
| CL19 | C18 | C17 | H41 | 1.9° | 0.0° |
| C18 | C20 | CL21 | C22 | 173.6° | 180.0° |
| C20 | C18 | C17 | H41 | 178.7° | 180.0° |
| C18 | C20 | C22 | H42 | 177.2° | 180.0° |
| CL21 | C20 | C22 | H42 | 9.3° | 0.0° |
| C24 | C25 | C26 | H45 | 120.5° | 120.3° |
| C24 | C25 | C26 | H46 | 120.6° | 120.4° |
| C24 | C25 | C26 | N27 | 169.5° | 160.6° |
| C25 | C24 | H43 | H44 | 120.2° | 120.7° |
| C24 | C25 | H45 | H46 | 118.3° | 119.4° |
| C25 | C26 | N27 | C28 | 177.4° | 179.3° |
| C26 | C25 | C24 | H43 | 159.7° | 166.9° |
| C26 | C25 | C24 | H44 | 80.2° | 72.5° |
| C26 | C25 | H45 | H46 | 118.3° | 119.4° |
| C26 | N27 | C28 | N29 | 0.6° | 0.3° |
| N27 | C26 | C25 | H45 | 70.0° | 40.4° |
| N27 | C26 | C25 | H46 | 48.9° | 79.0° |
| C26 | N27 | C28 | H47 | 179.4° | 180.0° |
| N27 | C28 | N29 | H47 | 180.0° | 179.7° |
| H40 | C16 | C17 | H41 | 0.3° | 0.0° |
| H43 | C24 | C25 | H45 | 39.1° | 72.8° |
| H43 | C24 | C25 | H46 | 79.8° | 46.5° |
| H44 | C24 | C25 | H45 | 159.3° | 47.8° |
| H44 | C24 | C25 | H46 | 40.3° | 167.2° |
| H30 | C3 | C4 | H31 | 0.7° | 0.1° |
| H32 | C6 | C7 | H33 | 0.4° | 0.1° |
