XS5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | O26 | sing | 1.36Å | 1.44Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | F25 | sing | 1.35Å | 1.32Å | |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C23 | sing | 1.43Å | 1.42Å | |
| C10 | CL11 | sing | 1.74Å | 1.68Å | |
| C10 | C12 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.37Å | |
| O14 | C15 | sing | 1.43Å | 1.45Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C16 | N17 | sing | 1.37Å | 1.46Å | |
| C16 | N20 | doub | 1.29Å | 1.32Å | |
| N17 | C18 | sing | 1.35Å | 1.45Å | |
| N17 | C22 | sing | 1.46Å | 1.38Å | |
| C18 | N19 | sing | 1.35Å | 1.36Å | |
| C18 | O21 | doub | 1.22Å | 1.19Å | |
| N19 | N20 | sing | 1.40Å | 1.38Å | |
| C23 | N24 | trip | 1.14Å | 1.20Å | |
| O26 | C27 | sing | 1.43Å | 1.48Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C29 | sing | 1.53Å | 1.51Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C28 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H30 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.08Å | 1.08Å | |
| C12 | H34 | sing | 1.08Å | 1.08Å | |
| N19 | H37 | sing | 0.97Å | 1.00Å | |
| C29 | H44 | sing | 1.09Å | 1.10Å | |
| C29 | H45 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 119.9° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | O26 | 125.1° | 120.0° |
| C2 | C1 | H30 | 120.2° | 120.1° |
| C1 | C6 | C5 | 117.8° | 119.7° |
| C1 | C6 | C7 | 123.1° | 120.1° |
| C6 | C1 | H30 | 120.2° | 120.0° |
| C3 | C2 | O26 | 115.7° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.3° |
| C2 | C3 | H31 | 120.2° | 119.8° |
| C2 | O26 | C27 | 125.3° | 117.0° |
| C3 | C4 | C5 | 121.6° | 120.2° |
| C4 | C3 | H31 | 120.2° | 119.9° |
| C3 | C4 | H32 | 119.2° | 119.9° |
| C4 | C5 | C6 | 122.2° | 120.0° |
| C4 | C5 | F25 | 116.4° | 120.0° |
| C5 | C4 | H32 | 119.2° | 119.9° |
| C6 | C5 | F25 | 121.2° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C6 | C7 | C8 | 118.4° | 120.0° |
| C6 | C7 | C13 | 123.1° | 120.1° |
| C8 | C7 | C13 | 118.4° | 119.9° |
| C7 | C8 | C9 | 121.3° | 119.8° |
| C7 | C8 | H33 | 119.4° | 120.1° |
| C7 | C13 | C12 | 119.9° | 120.1° |
| C7 | C13 | O14 | 115.1° | 120.0° |
| C8 | C9 | C10 | 117.2° | 120.0° |
| C8 | C9 | C23 | 122.5° | 120.0° |
| C9 | C8 | H33 | 119.4° | 120.1° |
| C10 | C9 | C23 | 120.3° | 120.0° |
| C9 | C10 | CL11 | 120.4° | 120.0° |
| C9 | C10 | C12 | 124.3° | 120.1° |
| C9 | C23 | N24 | 178.9° | 180.0° |
| CL11 | C10 | C12 | 115.2° | 119.9° |
| C10 | C12 | C13 | 118.8° | 120.2° |
| C10 | C12 | H34 | 120.6° | 119.9° |
| C12 | C13 | O14 | 125.0° | 119.9° |
| C13 | C12 | H34 | 120.6° | 119.9° |
| C13 | O14 | C15 | 119.3° | 117.0° |
| O14 | C15 | C16 | 114.0° | 109.5° |
| O14 | C15 | H36 | 108.4° | 109.5° |
| O14 | C15 | H35 | 108.4° | 109.5° |
| C15 | C16 | N17 | 129.2° | 125.6° |
| C15 | C16 | N20 | 122.3° | 125.5° |
| C16 | C15 | H36 | 108.3° | 109.5° |
| C16 | C15 | H35 | 108.3° | 109.4° |
| N17 | C16 | N20 | 108.2° | 108.9° |
| C16 | N17 | C18 | 107.1° | 108.3° |
| C16 | N17 | C22 | 127.9° | 125.8° |
| C16 | N20 | N19 | 107.6° | 108.1° |
| C18 | N17 | C22 | 125.1° | 125.9° |
| N17 | C18 | N19 | 102.5° | 107.4° |
| N17 | C18 | O21 | 132.8° | 126.3° |
| N17 | C22 | H38 | 109.5° | 109.5° |
| N17 | C22 | H40 | 109.5° | 109.4° |
| N17 | C22 | H39 | 109.5° | 109.5° |
| N19 | C18 | O21 | 124.7° | 126.3° |
| C18 | N19 | N20 | 114.6° | 107.3° |
| C18 | N19 | H37 | 122.7° | 126.3° |
| N20 | N19 | H37 | 122.7° | 126.4° |
| O26 | C27 | C28 | 113.7° | 117.5° |
| O26 | C27 | C29 | 116.2° | 117.5° |
| O26 | C27 | H41 | 118.9° | 115.6° |
| C28 | C27 | C29 | 58.7° | 60.0° |
| C27 | C28 | C29 | 60.8° | 60.0° |
| C28 | C27 | H41 | 117.6° | 117.5° |
| C27 | C28 | H43 | 119.9° | 117.5° |
| C27 | C28 | H42 | 119.9° | 117.5° |
| C27 | C29 | C28 | 60.6° | 60.0° |
| C29 | C27 | H41 | 117.6° | 117.5° |
| C27 | C29 | H44 | 119.9° | 117.5° |
| C27 | C29 | H45 | 119.9° | 117.5° |
| C29 | C28 | H43 | 119.9° | 117.5° |
| C29 | C28 | H42 | 119.9° | 117.5° |
| C28 | C29 | H44 | 119.9° | 117.4° |
| C28 | C29 | H45 | 119.9° | 117.5° |
| H36 | C15 | H35 | 109.5° | 109.4° |
| H38 | C22 | H40 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| H40 | C22 | H39 | 109.4° | 109.4° |
| H43 | C28 | H42 | 109.4° | 115.5° |
| H44 | C29 | H45 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H30 | 180.0° | 179.8° |
| C1 | C2 | C3 | O26 | 177.7° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 176.3° | 180.0° |
| C1 | C2 | O26 | C27 | 179.4° | 6.6° |
| C1 | C2 | C3 | H31 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C6 | C1 | C2 | O26 | 175.7° | 180.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | C7 | 177.1° | 179.9° |
| C1 | C6 | C5 | F25 | 173.2° | 180.0° |
| C1 | C6 | C7 | C8 | 117.7° | 65.0° |
| C1 | C6 | C7 | C13 | 59.4° | 115.3° |
| C2 | C3 | C4 | H31 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.1° |
| C3 | C2 | O26 | C27 | 3.1° | 173.4° |
| C3 | C2 | C1 | H30 | 178.2° | 179.7° |
| C2 | C3 | C4 | H32 | 179.0° | 179.9° |
| O26 | C2 | C3 | C4 | 176.7° | 179.9° |
| C2 | O26 | C27 | C28 | 139.7° | 157.6° |
| C2 | O26 | C27 | C29 | 74.3° | 133.8° |
| C2 | O26 | C27 | H41 | 75.1° | 11.9° |
| O26 | C2 | C1 | H30 | 4.3° | 0.3° |
| O26 | C2 | C3 | H31 | 3.3° | 0.0° |
| C3 | C4 | C5 | H32 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.1° |
| C3 | C4 | C5 | F25 | 172.6° | 180.0° |
| C4 | C5 | C6 | F25 | 174.6° | 179.9° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C5 | C4 | C3 | H31 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 59.2° | 115.0° |
| C5 | C6 | C7 | C13 | 123.6° | 64.7° |
| C5 | C6 | C1 | H30 | 179.3° | 179.7° |
| C6 | C5 | C4 | H32 | 177.7° | 180.0° |
| F25 | C5 | C6 | C7 | 3.9° | 0.1° |
| F25 | C5 | C4 | H32 | 7.4° | 0.1° |
| C6 | C7 | C8 | C13 | 177.3° | 179.7° |
| C6 | C7 | C8 | C9 | 175.2° | 180.0° |
| C6 | C7 | C13 | C12 | 173.2° | 180.0° |
| C6 | C7 | C13 | O14 | 8.6° | 0.0° |
| C7 | C6 | C1 | H30 | 3.7° | 0.2° |
| C6 | C7 | C8 | H33 | 4.8° | 0.0° |
| C7 | C8 | C9 | H33 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C7 | C8 | C9 | C23 | 178.5° | 180.0° |
| C8 | C7 | C13 | C12 | 3.9° | 0.3° |
| C8 | C7 | C13 | O14 | 174.3° | 179.7° |
| C13 | C7 | C8 | C9 | 2.1° | 0.3° |
| C7 | C13 | C12 | C10 | 2.4° | 0.0° |
| C7 | C13 | C12 | O14 | 178.1° | 179.9° |
| C7 | C13 | O14 | C15 | 178.1° | 180.0° |
| C13 | C7 | C8 | H33 | 177.9° | 179.7° |
| C7 | C13 | C12 | H34 | 177.6° | 179.9° |
| C8 | C9 | C10 | C23 | 177.3° | 180.0° |
| C8 | C9 | C10 | CL11 | 173.1° | 180.0° |
| C8 | C9 | C10 | C12 | 3.0° | 0.3° |
| C8 | C9 | C23 | N24 | 44.2° | 109.1° |
| C9 | C10 | CL11 | C12 | 176.4° | 179.7° |
| C9 | C10 | C12 | C13 | 1.2° | 0.3° |
| C10 | C9 | C23 | N24 | 133.0° | 70.9° |
| C10 | C9 | C8 | H33 | 178.7° | 180.0° |
| C9 | C10 | C12 | H34 | 178.8° | 179.8° |
| C23 | C9 | C10 | CL11 | 4.2° | 0.0° |
| C23 | C9 | C10 | C12 | 179.7° | 179.7° |
| C23 | C9 | C8 | H33 | 1.5° | 0.0° |
| CL11 | C10 | C12 | C13 | 175.1° | 180.0° |
| CL11 | C10 | C12 | H34 | 4.9° | 0.1° |
| C10 | C12 | C13 | H34 | 180.0° | 180.0° |
| C10 | C12 | C13 | O14 | 175.7° | 180.0° |
| C12 | C13 | O14 | C15 | 0.0° | 0.0° |
| C13 | O14 | C15 | C16 | 178.5° | 180.0° |
| C13 | O14 | C15 | H36 | 57.9° | 60.0° |
| C13 | O14 | C15 | H35 | 60.8° | 60.0° |
| O14 | C13 | C12 | H34 | 4.3° | 0.0° |
| O14 | C15 | C16 | H36 | 120.7° | 120.1° |
| O14 | C15 | C16 | H35 | 120.7° | 120.0° |
| O14 | C15 | C16 | N17 | 77.4° | 180.0° |
| O14 | C15 | C16 | N20 | 108.8° | 0.3° |
| O14 | C15 | H36 | H35 | 118.0° | 120.0° |
| C15 | C16 | N17 | N20 | 174.5° | 179.7° |
| C15 | C16 | N17 | C18 | 173.6° | 180.0° |
| C15 | C16 | N17 | C22 | 6.2° | 0.0° |
| C15 | C16 | N20 | N19 | 174.5° | 180.0° |
| C16 | C15 | H36 | H35 | 117.9° | 120.0° |
| C16 | N17 | C18 | C22 | 179.8° | 180.0° |
| C16 | N17 | C18 | N19 | 0.9° | 0.1° |
| C16 | N17 | C18 | O21 | 176.5° | 179.7° |
| N17 | C16 | N20 | N19 | 0.5° | 0.3° |
| N17 | C16 | C15 | H36 | 161.9° | 59.9° |
| N17 | C16 | C15 | H35 | 43.3° | 60.0° |
| C16 | N17 | C22 | H38 | 180.0° | 90.0° |
| C16 | N17 | C22 | H40 | 60.0° | 150.0° |
| C16 | N17 | C22 | H39 | 60.0° | 30.1° |
| N20 | C16 | N17 | C18 | 0.9° | 0.2° |
| N20 | C16 | N17 | C22 | 179.3° | 179.7° |
| C16 | N20 | N19 | C18 | 0.2° | 0.2° |
| N20 | C16 | C15 | H36 | 11.9° | 120.4° |
| N20 | C16 | C15 | H35 | 130.5° | 119.7° |
| C16 | N20 | N19 | H37 | 179.8° | 179.8° |
| N17 | C18 | N19 | O21 | 177.7° | 179.9° |
| N17 | C18 | N19 | N20 | 0.7° | 0.0° |
| C18 | N17 | C22 | H38 | 0.2° | 90.0° |
| C18 | N17 | C22 | H40 | 119.8° | 30.0° |
| C18 | N17 | C22 | H39 | 120.2° | 150.0° |
| N17 | C18 | N19 | H37 | 179.3° | 180.0° |
| C22 | N17 | C18 | N19 | 179.2° | 179.9° |
| C22 | N17 | C18 | O21 | 3.3° | 0.3° |
| N17 | C22 | H38 | H40 | 120.0° | 120.0° |
| N17 | C22 | H38 | H39 | 120.0° | 120.1° |
| N17 | C22 | H40 | H39 | 120.0° | 120.0° |
| C18 | N19 | N20 | H37 | 180.0° | 180.0° |
| O21 | C18 | N19 | N20 | 177.0° | 179.9° |
| O21 | C18 | N19 | H37 | 3.0° | 0.1° |
| O26 | C27 | C28 | C29 | 107.3° | 107.5° |
| O26 | C27 | C28 | H41 | 145.7° | 145.0° |
| O26 | C27 | C29 | H41 | 149.8° | 145.0° |
| O26 | C27 | C28 | H43 | 143.1° | 145.0° |
| O26 | C27 | C28 | H42 | 2.4° | 0.0° |
| O26 | C27 | C29 | H44 | 6.6° | 0.0° |
| O26 | C27 | C29 | H45 | 147.3° | 145.0° |
| C28 | C27 | C29 | H41 | 107.1° | 107.5° |
| C27 | C28 | C29 | H43 | 109.7° | 107.5° |
| C27 | C28 | C29 | H42 | 109.7° | 107.5° |
| C27 | C28 | H43 | H42 | 144.3° | 145.7° |
| C28 | C27 | C29 | H44 | 109.6° | 107.4° |
| C28 | C27 | C29 | H45 | 109.6° | 107.5° |
| C27 | C29 | H44 | H45 | 144.4° | 145.7° |
| C29 | C28 | H43 | H42 | 144.3° | 145.7° |
| C28 | C29 | H44 | H45 | 144.4° | 145.7° |
| H38 | C22 | H40 | H39 | 120.0° | 120.0° |
| H41 | C27 | C28 | H43 | 2.7° | 0.0° |
| H41 | C27 | C28 | H42 | 143.3° | 145.0° |
| H41 | C27 | C29 | H44 | 143.2° | 145.1° |
| H41 | C27 | C29 | H45 | 2.5° | 0.0° |
| H43 | C28 | C29 | H44 | 140.6° | 145.0° |
| H43 | C28 | C29 | H45 | 0.1° | 0.0° |
| H42 | C28 | C29 | H44 | 0.0° | 0.0° |
| H42 | C28 | C29 | H45 | 140.7° | 145.0° |
| H31 | C3 | C4 | H32 | 1.0° | 0.0° |
