XI2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C22 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| C24 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | O18 | sing | 1.36Å | 1.38Å | |
| O18 | C3 | sing | 1.35Å | 1.38Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N7 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.47Å | Aromatic |
| N7 | N8 | sing | 1.40Å | 1.41Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| C9 | C5 | sing | 1.46Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.40Å | 1.36Å | |
| C5 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | S14 | sing | 1.81Å | 1.68Å | |
| S14 | O15 | doub | 1.42Å | 1.44Å | |
| S14 | O16 | doub | 1.42Å | 1.44Å | |
| S14 | C17 | sing | 1.81Å | 1.66Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C22 | C21 | 120.5° | 120.0° |
| F26 | C22 | C23 | 119.6° | 119.9° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | C20 | 119.9° | 120.1° |
| C22 | C21 | H21 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | H23 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C20 | C21 | H21 | 120.0° | 119.9° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C19 | C24 | 119.7° | 120.0° |
| C20 | C19 | O18 | 120.3° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C23 | C24 | F25 | 119.6° | 120.1° |
| C23 | C24 | C19 | 120.5° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| F25 | C24 | C19 | 119.9° | 120.0° |
| C24 | C19 | O18 | 120.0° | 120.0° |
| C19 | O18 | C3 | 121.1° | 118.0° |
| O18 | C3 | N2 | 120.1° | 118.8° |
| O18 | C3 | N4 | 118.8° | 118.8° |
| N2 | C3 | N4 | 121.1° | 122.4° |
| C3 | N2 | C1 | 122.9° | 121.2° |
| C3 | N4 | C6 | 120.4° | 120.4° |
| N2 | C1 | C5 | 117.8° | 118.6° |
| N2 | C1 | H1 | 121.1° | 120.7° |
| N4 | C6 | N7 | 134.3° | 134.6° |
| N4 | C6 | C5 | 118.1° | 118.7° |
| N7 | C6 | C5 | 107.5° | 106.7° |
| C6 | N7 | N8 | 110.0° | 109.4° |
| C6 | N7 | HN7 | 125.0° | 125.3° |
| C6 | C5 | C9 | 103.6° | 106.3° |
| C6 | C5 | C1 | 119.6° | 118.6° |
| N7 | N8 | C9 | 106.5° | 110.1° |
| N8 | N7 | HN7 | 125.0° | 125.3° |
| N8 | C9 | C5 | 112.4° | 107.5° |
| N8 | C9 | N10 | 119.9° | 126.2° |
| C5 | C9 | N10 | 127.7° | 126.3° |
| C9 | C5 | C1 | 136.8° | 135.0° |
| C9 | N10 | C11 | 126.3° | 120.0° |
| C9 | N10 | HN10 | 104.2° | 119.9° |
| C5 | C1 | H1 | 121.1° | 120.7° |
| N10 | C11 | C13 | 108.8° | 109.5° |
| N10 | C11 | C12 | 110.6° | 109.5° |
| C11 | N10 | HN10 | 104.2° | 120.0° |
| N10 | C11 | H11 | 109.6° | 109.5° |
| C13 | C11 | C12 | 110.8° | 109.5° |
| C13 | C11 | H11 | 109.4° | 109.5° |
| C11 | C13 | H13 | 109.5° | 109.5° |
| C11 | C13 | H13A | 109.5° | 109.5° |
| C11 | C13 | H13B | 109.5° | 109.5° |
| C11 | C12 | S14 | 114.8° | 109.4° |
| C12 | C11 | H11 | 107.6° | 109.5° |
| C11 | C12 | H12 | 107.7° | 109.5° |
| C11 | C12 | H12A | 106.5° | 109.4° |
| C12 | S14 | O15 | 108.7° | 108.6° |
| C12 | S14 | O16 | 111.6° | 108.6° |
| C12 | S14 | C17 | 111.4° | 101.9° |
| S14 | C12 | H12 | 107.7° | 109.5° |
| S14 | C12 | H12A | 106.5° | 109.5° |
| O15 | S14 | O16 | 109.0° | 119.2° |
| O15 | S14 | C17 | 107.6° | 108.5° |
| O16 | S14 | C17 | 108.5° | 108.6° |
| S14 | C17 | H17 | 109.5° | 109.5° |
| S14 | C17 | H17A | 109.5° | 109.5° |
| S14 | C17 | H17B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H12 | C12 | H12A | 113.8° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C22 | C21 | C23 | 179.4° | 179.7° |
| F26 | C22 | C21 | C20 | 179.7° | 180.0° |
| F26 | C22 | C23 | C24 | 179.5° | 180.0° |
| F26 | C22 | C21 | H21 | 0.3° | 0.1° |
| F26 | C22 | C23 | H23 | 0.5° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.4° | 0.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.2° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.7° |
| C23 | C22 | C21 | C20 | 0.3° | 0.3° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | F25 | 179.9° | 179.9° |
| C22 | C23 | C24 | C19 | 0.1° | 0.0° |
| C23 | C22 | C21 | H21 | 179.7° | 179.8° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.2° | 0.2° |
| C21 | C20 | C19 | O18 | 179.9° | 180.0° |
| C20 | C19 | C24 | C23 | 0.0° | 0.3° |
| C20 | C19 | C24 | F25 | 179.9° | 179.7° |
| C20 | C19 | C24 | O18 | 179.8° | 179.7° |
| C20 | C19 | O18 | C3 | 113.7° | 99.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C23 | C24 | F25 | C19 | 179.9° | 180.0° |
| C23 | C24 | C19 | O18 | 179.8° | 180.0° |
| F25 | C24 | C19 | O18 | 0.0° | 0.0° |
| F25 | C24 | C23 | H23 | 0.1° | 0.0° |
| C24 | C19 | O18 | C3 | 66.4° | 81.3° |
| C24 | C19 | C20 | H20 | 179.8° | 179.8° |
| C19 | C24 | C23 | H23 | 180.0° | 180.0° |
| C19 | O18 | C3 | N2 | 168.7° | 5.4° |
| C19 | O18 | C3 | N4 | 11.2° | 174.9° |
| O18 | C19 | C20 | H20 | 0.1° | 0.0° |
| O18 | C3 | N2 | N4 | 179.9° | 179.7° |
| O18 | C3 | N2 | C1 | 179.8° | 180.0° |
| O18 | C3 | N4 | C6 | 179.9° | 180.0° |
| N2 | C3 | N4 | C6 | 0.2° | 0.3° |
| C3 | N2 | C1 | C5 | 0.3° | 0.0° |
| C3 | N2 | C1 | H1 | 179.7° | 180.0° |
| N4 | C3 | N2 | C1 | 0.1° | 0.3° |
| C3 | N4 | C6 | N7 | 179.9° | 180.0° |
| C3 | N4 | C6 | C5 | 0.3° | 0.1° |
| N2 | C1 | C5 | C6 | 0.1° | 0.2° |
| N2 | C1 | C5 | C9 | 179.5° | 179.8° |
| N2 | C1 | C5 | H1 | 180.0° | 179.9° |
| N4 | C6 | N7 | C5 | 179.8° | 179.9° |
| N4 | C6 | N7 | N8 | 179.9° | 179.9° |
| N4 | C6 | C5 | C9 | 179.9° | 179.9° |
| N4 | C6 | C5 | C1 | 0.1° | 0.2° |
| N4 | C6 | N7 | HN7 | 0.1° | 0.1° |
| C6 | N7 | N8 | HN7 | 180.0° | 180.0° |
| C6 | N7 | N8 | C9 | 0.1° | 0.0° |
| N7 | C6 | C5 | C9 | 0.3° | 0.0° |
| N7 | C6 | C5 | C1 | 180.0° | 179.7° |
| C5 | C6 | N7 | N8 | 0.1° | 0.0° |
| C6 | C5 | C9 | N8 | 0.4° | 0.0° |
| C6 | C5 | C9 | C1 | 179.7° | 179.7° |
| C6 | C5 | C9 | N10 | 179.2° | 179.9° |
| C5 | C6 | N7 | HN7 | 179.9° | 180.0° |
| C6 | C5 | C1 | H1 | 179.9° | 179.7° |
| N7 | N8 | C9 | C5 | 0.3° | 0.0° |
| N7 | N8 | C9 | N10 | 179.3° | 180.0° |
| N8 | C9 | C5 | N10 | 178.9° | 179.9° |
| N8 | C9 | C5 | C1 | 179.9° | 179.7° |
| N8 | C9 | N10 | C11 | 154.4° | 0.0° |
| C9 | N8 | N7 | HN7 | 179.9° | 180.0° |
| N8 | C9 | N10 | HN10 | 85.6° | 180.0° |
| C5 | C9 | N10 | C11 | 26.9° | 179.9° |
| C9 | C5 | C1 | H1 | 0.5° | 0.1° |
| C5 | C9 | N10 | HN10 | 93.2° | 0.1° |
| N10 | C9 | C5 | C1 | 1.1° | 0.4° |
| C9 | N10 | C11 | HN10 | 120.0° | 180.0° |
| C9 | N10 | C11 | C13 | 66.5° | 85.0° |
| C9 | N10 | C11 | C12 | 171.6° | 155.1° |
| C9 | N10 | C11 | H11 | 53.1° | 35.0° |
| N10 | C11 | C13 | C12 | 121.8° | 120.0° |
| N10 | C11 | C13 | H11 | 119.7° | 120.0° |
| N10 | C11 | C12 | H11 | 119.7° | 120.0° |
| N10 | C11 | C12 | S14 | 69.2° | 60.0° |
| N10 | C11 | C13 | H13 | 136.2° | 60.0° |
| N10 | C11 | C13 | H13A | 103.8° | 60.0° |
| N10 | C11 | C13 | H13B | 16.2° | 180.0° |
| N10 | C11 | C12 | H12 | 50.8° | 60.0° |
| N10 | C11 | C12 | H12A | 173.3° | 180.0° |
| C13 | C11 | C12 | H11 | 119.5° | 120.0° |
| C13 | C11 | C12 | S14 | 170.1° | 180.0° |
| C13 | C11 | N10 | HN10 | 173.5° | 95.0° |
| C11 | C13 | H13 | H13A | 120.0° | 120.0° |
| C11 | C13 | H13 | H13B | 120.0° | 120.0° |
| C11 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C11 | C12 | H12 | 69.9° | 60.0° |
| C13 | C11 | C12 | H12A | 52.5° | 60.0° |
| C11 | C12 | S14 | H12 | 120.0° | 120.0° |
| C11 | C12 | S14 | H12A | 117.6° | 119.9° |
| C11 | C12 | S14 | O15 | 163.9° | 65.5° |
| C11 | C12 | S14 | O16 | 43.7° | 65.5° |
| C11 | C12 | S14 | C17 | 77.7° | 180.0° |
| C12 | C11 | N10 | HN10 | 51.6° | 25.0° |
| C12 | C11 | C13 | H13 | 102.0° | 60.0° |
| C12 | C11 | C13 | H13A | 18.0° | 180.0° |
| C12 | C11 | C13 | H13B | 138.0° | 60.0° |
| C11 | C12 | H12 | H12A | 117.8° | 120.0° |
| C12 | S14 | O15 | O16 | 121.8° | 125.0° |
| C12 | S14 | O15 | C17 | 120.8° | 110.1° |
| C12 | S14 | O16 | C17 | 123.0° | 110.1° |
| S14 | C12 | C11 | H11 | 50.5° | 60.0° |
| S14 | C12 | H12 | H12A | 117.8° | 120.0° |
| C12 | S14 | C17 | H17 | 11.1° | 60.0° |
| C12 | S14 | C17 | H17A | 131.1° | 179.9° |
| C12 | S14 | C17 | H17B | 108.9° | 60.0° |
| O15 | S14 | O16 | C17 | 116.9° | 124.9° |
| O15 | S14 | C12 | H12 | 76.2° | 174.5° |
| O15 | S14 | C12 | H12A | 46.3° | 54.4° |
| O15 | S14 | C17 | H17 | 108.0° | 54.6° |
| O15 | S14 | C17 | H17A | 12.0° | 65.5° |
| O15 | S14 | C17 | H17B | 132.0° | 174.5° |
| O16 | S14 | C12 | H12 | 163.6° | 54.5° |
| O16 | S14 | C12 | H12A | 73.9° | 174.5° |
| O16 | S14 | C17 | H17 | 134.3° | 174.5° |
| O16 | S14 | C17 | H17A | 105.7° | 65.4° |
| O16 | S14 | C17 | H17B | 14.2° | 54.5° |
| C17 | S14 | C12 | H12 | 42.3° | 60.0° |
| C17 | S14 | C12 | H12A | 164.7° | 60.0° |
| S14 | C17 | H17 | H17A | 120.0° | 120.1° |
| S14 | C17 | H17 | H17B | 120.0° | 120.0° |
| S14 | C17 | H17A | H17B | 120.0° | 120.0° |
| H21 | C21 | C20 | H20 | 0.4° | 0.0° |
| HN10 | N10 | C11 | H11 | 66.9° | 145.0° |
| H11 | C11 | C13 | H13 | 16.4° | 180.0° |
| H11 | C11 | C13 | H13A | 136.4° | 60.0° |
| H11 | C11 | C13 | H13B | 103.5° | 60.0° |
| H11 | C11 | C12 | H12 | 170.5° | 180.0° |
| H11 | C11 | C12 | H12A | 67.0° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
