XIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.70Å | |
| S1 | N5 | sing | 1.66Å | 1.68Å | |
| S1 | O11 | doub | 1.42Å | 1.43Å | |
| S1 | O12 | doub | 1.42Å | 1.44Å | |
| C2 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | N10 | sing | 1.35Å | 1.38Å | |
| C4 | O13 | doub | 1.22Å | 1.22Å | |
| N5 | C17 | sing | 1.47Å | 1.52Å | |
| N5 | C18 | sing | 1.47Å | 1.53Å | |
| C7 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | CL14 | sing | 1.74Å | 1.77Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | CL15 | sing | 1.74Å | 1.69Å | |
| N10 | C16 | sing | 1.40Å | 1.44Å | |
| C16 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | C22 | sing | 1.53Å | 1.56Å | |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H40 | sing | 1.08Å | 1.08Å | |
| C24 | H41 | sing | 1.08Å | 1.08Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.08Å | 1.08Å | |
| N10 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | N5 | 100.2° | 107.2° |
| C2 | S1 | O11 | 110.4° | 106.4° |
| C2 | S1 | O12 | 105.2° | 106.4° |
| S1 | C2 | C6 | 116.3° | 119.9° |
| S1 | C2 | C7 | 126.3° | 119.9° |
| N5 | S1 | O11 | 111.4° | 106.4° |
| N5 | S1 | O12 | 108.6° | 106.4° |
| S1 | N5 | C17 | 121.0° | 120.6° |
| S1 | N5 | C18 | 121.1° | 120.6° |
| O11 | S1 | O12 | 119.1° | 123.2° |
| C6 | C2 | C7 | 117.3° | 120.2° |
| C2 | C6 | C3 | 120.7° | 119.9° |
| C2 | C6 | H27 | 119.7° | 120.1° |
| C2 | C7 | C9 | 122.0° | 120.3° |
| C2 | C7 | CL14 | 126.3° | 119.8° |
| C6 | C3 | C4 | 121.1° | 120.2° |
| C6 | C3 | C8 | 118.8° | 119.7° |
| C3 | C6 | H27 | 119.6° | 120.0° |
| C4 | C3 | C8 | 120.1° | 120.1° |
| C3 | C4 | N10 | 113.0° | 120.0° |
| C3 | C4 | O13 | 122.9° | 120.0° |
| C3 | C8 | C9 | 122.8° | 119.8° |
| C3 | C8 | CL15 | 122.5° | 120.1° |
| N10 | C4 | O13 | 124.1° | 120.0° |
| C4 | N10 | C16 | 126.1° | 120.0° |
| C4 | N10 | H29 | 117.0° | 120.0° |
| C17 | N5 | C18 | 117.9° | 118.8° |
| N5 | C17 | C21 | 113.9° | 108.7° |
| N5 | C17 | H31 | 108.4° | 109.6° |
| N5 | C17 | H30 | 108.3° | 109.7° |
| N5 | C18 | C22 | 118.6° | 108.7° |
| N5 | C18 | H32 | 107.2° | 109.6° |
| N5 | C18 | H33 | 107.2° | 109.8° |
| C9 | C7 | CL14 | 111.7° | 119.9° |
| C7 | C9 | C8 | 118.4° | 120.1° |
| C7 | C9 | H28 | 120.8° | 120.0° |
| C9 | C8 | CL15 | 114.7° | 120.1° |
| C8 | C9 | H28 | 120.8° | 119.9° |
| N10 | C16 | C19 | 117.5° | 120.1° |
| N10 | C16 | C20 | 121.3° | 120.1° |
| C16 | N10 | H29 | 116.9° | 120.0° |
| C19 | C16 | C20 | 121.2° | 119.8° |
| C16 | C19 | C24 | 118.2° | 119.9° |
| C16 | C19 | H34 | 120.9° | 120.0° |
| C16 | C20 | C23 | 120.3° | 119.9° |
| C16 | C20 | H35 | 119.8° | 120.0° |
| C17 | C21 | C25 | 108.4° | 109.3° |
| C21 | C17 | H31 | 108.3° | 109.6° |
| C21 | C17 | H30 | 108.3° | 109.6° |
| C17 | C21 | H36 | 109.7° | 109.5° |
| C17 | C21 | H37 | 109.7° | 109.5° |
| C18 | C22 | C25 | 111.4° | 109.3° |
| C22 | C18 | H32 | 107.1° | 109.6° |
| C22 | C18 | H33 | 107.1° | 109.6° |
| C18 | C22 | H38 | 109.0° | 109.5° |
| C18 | C22 | H39 | 109.0° | 109.5° |
| C19 | C24 | C26 | 120.4° | 120.1° |
| C24 | C19 | H34 | 120.9° | 120.1° |
| C19 | C24 | H41 | 119.8° | 119.9° |
| C20 | C23 | C26 | 119.4° | 120.1° |
| C23 | C20 | H35 | 119.8° | 120.1° |
| C20 | C23 | H40 | 120.3° | 120.0° |
| C21 | C25 | C22 | 109.7° | 109.5° |
| C25 | C21 | H36 | 109.7° | 109.5° |
| C25 | C21 | H37 | 109.8° | 109.5° |
| C21 | C25 | H42 | 109.4° | 109.5° |
| C21 | C25 | H43 | 109.4° | 109.4° |
| C25 | C22 | H38 | 109.0° | 109.5° |
| C25 | C22 | H39 | 109.0° | 109.5° |
| C22 | C25 | H42 | 109.4° | 109.5° |
| C22 | C25 | H43 | 109.4° | 109.5° |
| C23 | C26 | C24 | 120.5° | 120.2° |
| C26 | C23 | H40 | 120.3° | 119.9° |
| C23 | C26 | H44 | 119.8° | 119.9° |
| C26 | C24 | H41 | 119.8° | 120.0° |
| C24 | C26 | H44 | 119.8° | 119.9° |
| H31 | C17 | H30 | 109.5° | 109.6° |
| H32 | C18 | H33 | 109.5° | 109.6° |
| H36 | C21 | H37 | 109.5° | 109.5° |
| H38 | C22 | H39 | 109.4° | 109.6° |
| H42 | C25 | H43 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | N5 | O11 | 116.8° | 113.5° |
| C2 | S1 | N5 | O12 | 110.0° | 113.5° |
| C2 | S1 | O11 | O12 | 121.8° | 122.9° |
| S1 | C2 | C6 | C7 | 177.9° | 179.8° |
| S1 | C2 | C6 | C3 | 176.8° | 180.0° |
| C2 | S1 | N5 | C17 | 114.0° | 97.1° |
| C2 | S1 | N5 | C18 | 64.8° | 83.0° |
| S1 | C2 | C7 | C9 | 177.2° | 180.0° |
| S1 | C2 | C7 | CL14 | 0.3° | 0.0° |
| S1 | C2 | C6 | H27 | 3.2° | 0.0° |
| N5 | S1 | O11 | O12 | 127.7° | 123.0° |
| N5 | S1 | C2 | C6 | 106.5° | 112.4° |
| N5 | S1 | C2 | C7 | 71.2° | 67.8° |
| S1 | N5 | C17 | C18 | 178.9° | 179.9° |
| S1 | N5 | C17 | C21 | 178.9° | 126.5° |
| S1 | N5 | C18 | C22 | 154.4° | 126.4° |
| S1 | N5 | C17 | H31 | 58.3° | 113.8° |
| S1 | N5 | C17 | H30 | 60.4° | 6.6° |
| S1 | N5 | C18 | H32 | 84.3° | 6.7° |
| S1 | N5 | C18 | H33 | 33.1° | 113.7° |
| O11 | S1 | C2 | C6 | 11.1° | 1.2° |
| O11 | S1 | C2 | C7 | 171.2° | 178.6° |
| O11 | S1 | N5 | C17 | 129.2° | 149.4° |
| O11 | S1 | N5 | C18 | 52.0° | 30.5° |
| O12 | S1 | C2 | C6 | 140.9° | 134.1° |
| O12 | S1 | C2 | C7 | 41.4° | 45.7° |
| O12 | S1 | N5 | C17 | 4.0° | 16.4° |
| O12 | S1 | N5 | C18 | 174.8° | 163.5° |
| C2 | C6 | C3 | H27 | 180.0° | 180.0° |
| C2 | C6 | C3 | C4 | 178.4° | 179.9° |
| C2 | C6 | C3 | C8 | 0.1° | 0.0° |
| C6 | C2 | C7 | C9 | 0.5° | 0.2° |
| C6 | C2 | C7 | CL14 | 178.0° | 179.8° |
| C7 | C2 | C6 | C3 | 1.1° | 0.2° |
| C2 | C7 | C9 | CL14 | 177.9° | 180.0° |
| C2 | C7 | C9 | C8 | 1.3° | 0.0° |
| C7 | C2 | C6 | H27 | 178.9° | 179.8° |
| C2 | C7 | C9 | H28 | 178.7° | 179.9° |
| C6 | C3 | C4 | C8 | 178.3° | 180.0° |
| C6 | C3 | C4 | N10 | 84.5° | 0.0° |
| C6 | C3 | C4 | O13 | 96.6° | 180.0° |
| C6 | C3 | C8 | C9 | 1.8° | 0.3° |
| C6 | C3 | C8 | CL15 | 174.8° | 180.0° |
| C3 | C4 | N10 | O13 | 178.9° | 180.0° |
| C4 | C3 | C8 | C9 | 176.6° | 179.7° |
| C4 | C3 | C8 | CL15 | 6.8° | 0.0° |
| C3 | C4 | N10 | C16 | 178.8° | 174.8° |
| C4 | C3 | C6 | H27 | 1.6° | 0.0° |
| C3 | C4 | N10 | H29 | 1.2° | 5.1° |
| C8 | C3 | C4 | N10 | 93.8° | 180.0° |
| C8 | C3 | C4 | O13 | 85.1° | 0.0° |
| C3 | C8 | C9 | C7 | 2.5° | 0.3° |
| C3 | C8 | C9 | CL15 | 176.8° | 179.8° |
| C8 | C3 | C6 | H27 | 179.9° | 180.0° |
| C3 | C8 | C9 | H28 | 177.6° | 179.7° |
| C4 | N10 | C16 | H29 | 180.0° | 179.9° |
| C4 | N10 | C16 | C19 | 178.2° | 145.5° |
| C4 | N10 | C16 | C20 | 0.6° | 34.8° |
| O13 | C4 | N10 | C16 | 0.1° | 5.2° |
| O13 | C4 | N10 | H29 | 179.9° | 174.9° |
| N5 | C17 | C21 | H31 | 120.7° | 119.7° |
| N5 | C17 | C21 | H30 | 120.6° | 119.9° |
| C17 | N5 | C18 | C22 | 26.8° | 53.7° |
| N5 | C17 | C21 | C25 | 45.5° | 54.6° |
| N5 | C17 | H31 | H30 | 117.9° | 120.5° |
| C17 | N5 | C18 | H32 | 94.5° | 173.4° |
| C17 | N5 | C18 | H33 | 148.1° | 66.2° |
| N5 | C17 | C21 | H36 | 165.3° | 65.3° |
| N5 | C17 | C21 | H37 | 74.4° | 174.6° |
| C18 | N5 | C17 | C21 | 2.2° | 53.6° |
| N5 | C18 | C22 | H32 | 121.3° | 119.8° |
| N5 | C18 | C22 | H33 | 121.3° | 120.0° |
| N5 | C18 | C22 | C25 | 1.0° | 54.6° |
| C18 | N5 | C17 | H31 | 122.9° | 66.1° |
| C18 | N5 | C17 | H30 | 118.5° | 173.5° |
| N5 | C18 | H32 | H33 | 115.9° | 120.5° |
| N5 | C18 | C22 | H38 | 121.3° | 174.6° |
| N5 | C18 | C22 | H39 | 119.3° | 65.3° |
| C7 | C9 | C8 | H28 | 180.0° | 180.0° |
| C7 | C9 | C8 | CL15 | 174.4° | 180.0° |
| CL14 | C7 | C9 | C8 | 176.6° | 180.0° |
| CL14 | C7 | C9 | H28 | 3.4° | 0.0° |
| CL15 | C8 | C9 | H28 | 5.6° | 0.0° |
| N10 | C16 | C19 | C20 | 177.6° | 179.7° |
| N10 | C16 | C19 | C24 | 177.2° | 179.7° |
| N10 | C16 | C20 | C23 | 177.0° | 179.7° |
| N10 | C16 | C19 | H34 | 2.9° | 0.3° |
| N10 | C16 | C20 | H35 | 3.0° | 0.2° |
| C16 | C19 | C24 | H34 | 180.0° | 180.0° |
| C19 | C16 | C20 | C23 | 0.5° | 0.0° |
| C16 | C19 | C24 | C26 | 0.2° | 0.0° |
| C19 | C16 | C20 | H35 | 179.5° | 180.0° |
| C16 | C19 | C24 | H41 | 179.8° | 180.0° |
| C19 | C16 | N10 | H29 | 1.9° | 34.6° |
| C20 | C16 | C19 | C24 | 0.4° | 0.0° |
| C16 | C20 | C23 | H35 | 180.0° | 180.0° |
| C16 | C20 | C23 | C26 | 0.3° | 0.0° |
| C20 | C16 | C19 | H34 | 179.6° | 180.0° |
| C16 | C20 | C23 | H40 | 179.6° | 180.0° |
| C20 | C16 | N10 | H29 | 179.4° | 145.1° |
| C17 | C21 | C25 | H36 | 119.8° | 119.9° |
| C17 | C21 | C25 | H37 | 119.9° | 120.0° |
| C17 | C21 | C25 | C22 | 72.8° | 61.4° |
| C21 | C17 | H31 | H30 | 118.0° | 120.3° |
| C17 | C21 | H36 | H37 | 120.5° | 120.1° |
| C17 | C21 | C25 | H42 | 47.3° | 178.6° |
| C17 | C21 | C25 | H43 | 167.2° | 58.6° |
| C18 | C22 | C25 | C21 | 47.3° | 61.4° |
| C18 | C22 | C25 | H38 | 120.3° | 119.9° |
| C18 | C22 | C25 | H39 | 120.3° | 119.9° |
| C22 | C18 | H32 | H33 | 115.9° | 120.2° |
| C18 | C22 | H38 | H39 | 119.1° | 120.1° |
| C18 | C22 | C25 | H42 | 72.8° | 178.6° |
| C18 | C22 | C25 | H43 | 167.3° | 58.6° |
| C19 | C24 | C26 | C23 | 0.1° | 0.0° |
| C19 | C24 | C26 | H41 | 180.0° | 180.0° |
| C19 | C24 | C26 | H44 | 179.9° | 180.0° |
| C20 | C23 | C26 | H40 | 180.0° | 180.0° |
| C20 | C23 | C26 | C24 | 0.1° | 0.0° |
| C20 | C23 | C26 | H44 | 179.8° | 180.0° |
| C21 | C25 | C22 | H42 | 120.1° | 120.0° |
| C21 | C25 | C22 | H43 | 120.1° | 120.0° |
| C25 | C21 | C17 | H31 | 75.2° | 65.1° |
| C25 | C21 | C17 | H30 | 166.1° | 174.6° |
| C25 | C21 | H36 | H37 | 120.5° | 120.1° |
| C21 | C25 | C22 | H38 | 73.0° | 178.7° |
| C21 | C25 | C22 | H39 | 167.6° | 58.6° |
| C21 | C25 | H42 | H43 | 119.9° | 119.9° |
| C25 | C22 | C18 | H32 | 120.3° | 174.5° |
| C25 | C22 | C18 | H33 | 122.3° | 65.3° |
| C22 | C25 | C21 | H36 | 167.4° | 58.6° |
| C22 | C25 | C21 | H37 | 47.1° | 178.7° |
| C25 | C22 | H38 | H39 | 119.1° | 120.1° |
| C22 | C25 | H42 | H43 | 119.9° | 120.0° |
| C23 | C26 | C24 | H44 | 180.0° | 180.0° |
| C26 | C23 | C20 | H35 | 179.6° | 179.9° |
| C23 | C26 | C24 | H41 | 179.9° | 180.0° |
| C26 | C24 | C19 | H34 | 179.8° | 180.0° |
| C24 | C26 | C23 | H40 | 179.8° | 180.0° |
| H31 | C17 | C21 | H36 | 44.7° | 174.9° |
| H31 | C17 | C21 | H37 | 165.0° | 54.8° |
| H30 | C17 | C21 | H36 | 74.0° | 54.6° |
| H30 | C17 | C21 | H37 | 46.3° | 65.5° |
| H32 | C18 | C22 | H38 | 0.0° | 65.6° |
| H32 | C18 | C22 | H39 | 119.4° | 54.5° |
| H33 | C18 | C22 | H38 | 117.3° | 54.6° |
| H33 | C18 | C22 | H39 | 2.0° | 174.7° |
| H34 | C19 | C24 | H41 | 0.2° | 0.0° |
| H35 | C20 | C23 | H40 | 0.4° | 0.0° |
| H36 | C21 | C25 | H42 | 72.5° | 61.5° |
| H36 | C21 | C25 | H43 | 47.4° | 178.6° |
| H37 | C21 | C25 | H42 | 167.1° | 58.6° |
| H37 | C21 | C25 | H43 | 73.0° | 61.3° |
| H38 | C22 | C25 | H42 | 166.9° | 58.7° |
| H38 | C22 | C25 | H43 | 47.0° | 61.3° |
| H39 | C22 | C25 | H42 | 47.5° | 61.5° |
| H39 | C22 | C25 | H43 | 72.4° | 178.5° |
| H40 | C23 | C26 | H44 | 0.2° | 0.0° |
| H41 | C24 | C26 | H44 | 0.1° | 0.0° |
