XI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.32Å | |
| C2 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | F4 | sing | 1.40Å | 1.31Å | |
| C2 | S5 | sing | 1.81Å | 1.82Å | |
| S5 | O6 | doub | 1.42Å | 1.44Å | |
| S5 | O7 | doub | 1.42Å | 1.41Å | |
| S5 | N8 | sing | 1.66Å | 1.68Å | |
| N8 | C9 | sing | 1.46Å | 1.40Å | |
| C9 | C11 | sing | 1.53Å | 1.50Å | |
| C9 | C16 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | O17 | sing | 1.43Å | 1.38Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| O17 | C18 | sing | 1.36Å | 1.35Å | |
| C18 | C19 | sing | 1.39Å | 1.53Å | Aromatic |
| C18 | C26 | doub | 1.39Å | 1.28Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.43Å | 1.38Å | |
| C21 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | N23 | trip | 1.14Å | 1.16Å | |
| C24 | CL25 | sing | 1.74Å | 1.71Å | |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | F3 | 110.2° | 109.5° |
| F1 | C2 | F4 | 109.9° | 109.5° |
| F1 | C2 | S5 | 106.7° | 109.4° |
| F3 | C2 | F4 | 109.6° | 109.5° |
| F3 | C2 | S5 | 106.9° | 109.5° |
| F4 | C2 | S5 | 113.5° | 109.5° |
| C2 | S5 | O6 | 116.7° | 110.5° |
| C2 | S5 | O7 | 112.9° | 110.6° |
| C2 | S5 | N8 | 111.8° | 104.4° |
| O6 | S5 | O7 | 122.1° | 121.0° |
| O6 | S5 | N8 | 96.1° | 104.3° |
| O7 | S5 | N8 | 91.5° | 104.3° |
| S5 | N8 | C9 | 109.9° | 120.0° |
| S5 | N8 | H8 | 109.4° | 120.0° |
| N8 | C9 | C11 | 109.2° | 109.5° |
| N8 | C9 | C16 | 109.4° | 109.5° |
| C9 | N8 | H8 | 109.4° | 120.0° |
| N8 | C9 | H9 | 108.7° | 109.5° |
| C11 | C9 | C16 | 114.5° | 109.4° |
| C9 | C11 | C12 | 106.7° | 109.5° |
| C11 | C9 | H9 | 107.5° | 109.5° |
| C9 | C11 | H111 | 110.1° | 109.5° |
| C9 | C11 | H112 | 110.1° | 109.5° |
| C9 | C16 | C15 | 101.9° | 109.5° |
| C16 | C9 | H9 | 107.3° | 109.5° |
| C9 | C16 | H161 | 111.3° | 109.5° |
| C9 | C16 | H162 | 111.3° | 109.5° |
| C11 | C12 | C13 | 112.5° | 109.5° |
| C12 | C11 | H111 | 110.2° | 109.5° |
| C12 | C11 | H112 | 110.2° | 109.5° |
| C11 | C12 | H121 | 108.7° | 109.5° |
| C11 | C12 | H122 | 108.7° | 109.4° |
| C12 | C13 | C15 | 122.1° | 109.4° |
| C12 | C13 | O17 | 105.8° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.4° |
| C12 | C13 | H13 | 108.0° | 109.5° |
| C15 | C13 | O17 | 102.2° | 109.5° |
| C13 | C15 | C16 | 104.1° | 109.5° |
| C15 | C13 | H13 | 108.2° | 109.5° |
| C13 | C15 | H151 | 110.8° | 109.5° |
| C13 | C15 | H152 | 110.8° | 109.5° |
| C13 | O17 | C18 | 111.8° | 117.0° |
| O17 | C13 | H13 | 110.1° | 109.4° |
| C15 | C16 | H161 | 111.3° | 109.5° |
| C15 | C16 | H162 | 111.3° | 109.4° |
| C16 | C15 | H151 | 110.8° | 109.5° |
| C16 | C15 | H152 | 110.8° | 109.5° |
| O17 | C18 | C19 | 124.5° | 119.9° |
| O17 | C18 | C26 | 115.3° | 119.9° |
| C19 | C18 | C26 | 120.2° | 120.2° |
| C18 | C19 | C20 | 121.1° | 120.1° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C18 | C26 | C24 | 117.9° | 120.1° |
| C18 | C26 | H26 | 121.0° | 120.0° |
| C19 | C20 | C21 | 115.3° | 119.9° |
| C20 | C19 | H19 | 119.4° | 119.9° |
| C19 | C20 | H20 | 122.4° | 120.0° |
| C20 | C21 | C22 | 112.9° | 120.1° |
| C20 | C21 | C24 | 123.0° | 119.8° |
| C21 | C20 | H20 | 122.3° | 120.1° |
| C22 | C21 | C24 | 124.1° | 120.1° |
| C21 | C22 | N23 | 176.9° | 179.9° |
| C21 | C24 | CL25 | 122.1° | 120.1° |
| C21 | C24 | C26 | 122.5° | 119.8° |
| CL25 | C24 | C26 | 115.4° | 120.1° |
| C24 | C26 | H26 | 121.0° | 119.9° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | F3 | F4 | 121.1° | 120.0° |
| F1 | C2 | F3 | S5 | 115.6° | 120.0° |
| F1 | C2 | F4 | S5 | 119.4° | 120.0° |
| F1 | C2 | S5 | O6 | 6.1° | 171.6° |
| F1 | C2 | S5 | O7 | 143.0° | 51.6° |
| F1 | C2 | S5 | N8 | 115.4° | 60.0° |
| F3 | C2 | F4 | S5 | 119.3° | 120.0° |
| F3 | C2 | S5 | O6 | 124.0° | 51.6° |
| F3 | C2 | S5 | O7 | 25.1° | 171.6° |
| F3 | C2 | S5 | N8 | 126.7° | 60.0° |
| F4 | C2 | S5 | O6 | 115.1° | 68.4° |
| F4 | C2 | S5 | O7 | 95.7° | 68.4° |
| F4 | C2 | S5 | N8 | 5.8° | 180.0° |
| C2 | S5 | O6 | O7 | 146.1° | 131.5° |
| C2 | S5 | O6 | N8 | 118.2° | 111.7° |
| C2 | S5 | O7 | N8 | 114.5° | 111.7° |
| C2 | S5 | N8 | C9 | 60.3° | 65.0° |
| C2 | S5 | N8 | H8 | 179.6° | 115.0° |
| O6 | S5 | O7 | N8 | 98.2° | 116.7° |
| O6 | S5 | N8 | C9 | 61.7° | 51.1° |
| O6 | S5 | N8 | H8 | 58.4° | 128.9° |
| O7 | S5 | N8 | C9 | 175.8° | 178.9° |
| O7 | S5 | N8 | H8 | 64.1° | 1.1° |
| S5 | N8 | C9 | H8 | 120.1° | 180.0° |
| S5 | N8 | C9 | C11 | 119.5° | 145.0° |
| S5 | N8 | C9 | C16 | 114.5° | 95.0° |
| S5 | N8 | C9 | H9 | 2.5° | 25.0° |
| N8 | C9 | C11 | C16 | 123.1° | 120.0° |
| N8 | C9 | C11 | H9 | 117.8° | 120.1° |
| N8 | C9 | C16 | H9 | 117.8° | 120.0° |
| N8 | C9 | C11 | C12 | 174.8° | 180.0° |
| N8 | C9 | C16 | C15 | 157.4° | 180.0° |
| N8 | C9 | C11 | H111 | 55.3° | 60.0° |
| N8 | C9 | C11 | H112 | 65.6° | 60.0° |
| N8 | C9 | C16 | H161 | 83.9° | 60.0° |
| N8 | C9 | C16 | H162 | 38.6° | 60.0° |
| C11 | C9 | C16 | H9 | 119.2° | 120.0° |
| C9 | C11 | C12 | H111 | 119.6° | 120.0° |
| C9 | C11 | C12 | H112 | 119.6° | 120.0° |
| C9 | C11 | C12 | C13 | 35.0° | 60.0° |
| C11 | C9 | C16 | C15 | 79.7° | 60.0° |
| C11 | C9 | N8 | H8 | 0.6° | 35.0° |
| C9 | C11 | H111 | H112 | 121.2° | 120.0° |
| C11 | C9 | C16 | H161 | 39.0° | 60.0° |
| C11 | C9 | C16 | H162 | 161.5° | 180.0° |
| C9 | C11 | C12 | H121 | 85.5° | 60.0° |
| C9 | C11 | C12 | H122 | 155.5° | 180.0° |
| C16 | C9 | C11 | C12 | 62.1° | 60.0° |
| C9 | C16 | C15 | C13 | 63.6° | 60.0° |
| C9 | C16 | C15 | H161 | 118.8° | 120.0° |
| C9 | C16 | C15 | H162 | 118.8° | 120.0° |
| C16 | C9 | N8 | H8 | 125.4° | 85.0° |
| C16 | C9 | C11 | H111 | 178.3° | 180.0° |
| C16 | C9 | C11 | H112 | 57.5° | 60.0° |
| C9 | C16 | H161 | H162 | 123.5° | 120.0° |
| C9 | C16 | C15 | H151 | 55.6° | 60.0° |
| C9 | C16 | C15 | H152 | 177.3° | 180.0° |
| C11 | C12 | C13 | H121 | 120.5° | 120.0° |
| C11 | C12 | C13 | H122 | 120.4° | 120.0° |
| C11 | C12 | C13 | C15 | 34.4° | 60.0° |
| C11 | C12 | C13 | O17 | 150.3° | 180.0° |
| C12 | C11 | C9 | H9 | 57.0° | 60.0° |
| C12 | C11 | H111 | H112 | 121.3° | 120.0° |
| C11 | C12 | H121 | H122 | 118.6° | 120.0° |
| C11 | C12 | C13 | H13 | 91.9° | 60.0° |
| C12 | C13 | C15 | O17 | 117.7° | 120.1° |
| C12 | C13 | C15 | H13 | 126.1° | 120.0° |
| C12 | C13 | O17 | H13 | 116.4° | 120.0° |
| C12 | C13 | C15 | C16 | 49.3° | 60.0° |
| C12 | C13 | O17 | C18 | 103.3° | 155.4° |
| C13 | C12 | C11 | H111 | 154.6° | 180.0° |
| C13 | C12 | C11 | H112 | 84.6° | 60.0° |
| C13 | C12 | H121 | H122 | 118.6° | 120.0° |
| C12 | C13 | C15 | H151 | 69.8° | 60.0° |
| C12 | C13 | C15 | H152 | 168.4° | 180.0° |
| C15 | C13 | O17 | H13 | 114.8° | 120.0° |
| C13 | C15 | C16 | H151 | 119.1° | 120.0° |
| C13 | C15 | C16 | H152 | 119.1° | 120.0° |
| C15 | C13 | O17 | C18 | 128.0° | 84.6° |
| C13 | C15 | C16 | H161 | 55.2° | 60.0° |
| C13 | C15 | C16 | H162 | 177.7° | 180.0° |
| C15 | C13 | C12 | H121 | 86.1° | 60.0° |
| C15 | C13 | C12 | H122 | 154.8° | 180.0° |
| C13 | C15 | H151 | H152 | 122.5° | 120.0° |
| O17 | C13 | C15 | C16 | 167.0° | 180.0° |
| C13 | O17 | C18 | C19 | 33.1° | 174.7° |
| C13 | O17 | C18 | C26 | 148.8° | 5.1° |
| O17 | C13 | C12 | H121 | 29.8° | 60.0° |
| O17 | C13 | C12 | H122 | 89.3° | 60.0° |
| O17 | C13 | C15 | H151 | 47.9° | 60.0° |
| O17 | C13 | C15 | H152 | 73.9° | 59.9° |
| C15 | C16 | C9 | H9 | 39.5° | 59.9° |
| C15 | C16 | H161 | H162 | 123.5° | 120.0° |
| C16 | C15 | C13 | H13 | 76.8° | 60.0° |
| C16 | C15 | H151 | H152 | 122.5° | 120.0° |
| O17 | C18 | C19 | C26 | 178.1° | 179.7° |
| O17 | C18 | C19 | C20 | 177.5° | 180.0° |
| O17 | C18 | C26 | C24 | 176.4° | 179.7° |
| C18 | O17 | C13 | H13 | 13.1° | 35.4° |
| O17 | C18 | C19 | H19 | 2.5° | 0.0° |
| O17 | C18 | C26 | H26 | 3.6° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.9° | 0.0° |
| C19 | C18 | C26 | C24 | 1.8° | 0.5° |
| C19 | C18 | C26 | H26 | 178.2° | 179.7° |
| C18 | C19 | C20 | H20 | 178.1° | 180.0° |
| C26 | C18 | C19 | C20 | 0.5° | 0.3° |
| C18 | C26 | C24 | C21 | 0.7° | 0.5° |
| C18 | C26 | C24 | CL25 | 178.2° | 179.7° |
| C18 | C26 | C24 | H26 | 180.0° | 179.8° |
| C26 | C18 | C19 | H19 | 179.4° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 174.0° | 180.0° |
| C19 | C20 | C21 | C24 | 3.1° | 0.0° |
| C20 | C21 | C22 | C24 | 177.0° | 180.0° |
| C20 | C21 | C22 | N23 | 101.1° | 53.5° |
| C20 | C21 | C24 | CL25 | 179.3° | 180.0° |
| C20 | C21 | C24 | C26 | 1.9° | 0.2° |
| C21 | C20 | C19 | H19 | 178.2° | 180.0° |
| C22 | C21 | C24 | CL25 | 4.0° | 0.1° |
| C22 | C21 | C24 | C26 | 174.8° | 179.8° |
| C22 | C21 | C20 | H20 | 6.0° | 0.0° |
| C24 | C21 | C22 | N23 | 75.9° | 126.5° |
| C21 | C24 | CL25 | C26 | 178.9° | 179.8° |
| C21 | C24 | C26 | H26 | 179.3° | 179.8° |
| C24 | C21 | C20 | H20 | 176.9° | 180.0° |
| CL25 | C24 | C26 | H26 | 1.8° | 0.1° |
| H8 | N8 | C9 | H9 | 117.6° | 155.0° |
| H9 | C9 | C11 | H111 | 62.5° | 60.1° |
| H9 | C9 | C11 | H112 | 176.6° | 180.0° |
| H9 | C9 | C16 | H161 | 158.3° | 180.0° |
| H9 | C9 | C16 | H162 | 79.3° | 60.0° |
| H111 | C11 | C12 | H121 | 34.1° | 60.0° |
| H111 | C11 | C12 | H122 | 85.0° | 60.0° |
| H112 | C11 | C12 | H121 | 155.0° | 180.0° |
| H112 | C11 | C12 | H122 | 35.9° | 60.0° |
| H161 | C16 | C15 | H151 | 174.3° | 180.0° |
| H161 | C16 | C15 | H152 | 63.9° | 60.0° |
| H162 | C16 | C15 | H151 | 63.2° | 60.0° |
| H162 | C16 | C15 | H152 | 58.5° | 60.0° |
| H121 | C12 | C13 | H13 | 147.7° | 180.0° |
| H122 | C12 | C13 | H13 | 28.6° | 60.0° |
| H13 | C13 | C15 | H151 | 164.1° | 180.0° |
| H13 | C13 | C15 | H152 | 42.3° | 60.0° |
| H19 | C19 | C20 | H20 | 1.9° | 0.0° |
