XE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | sing | 1.36Å | 1.36Å | |
| O1 | C16 | sing | 1.43Å | 1.46Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | S12 | sing | 1.76Å | 1.67Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.53Å | |
| S12 | C13 | sing | 1.81Å | 1.48Å | |
| S12 | O14 | doub | 1.42Å | 1.56Å | |
| S12 | O15 | doub | 1.42Å | 1.47Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | N18 | doub | 1.29Å | 1.30Å | |
| C17 | N21 | sing | 1.37Å | 1.44Å | |
| N18 | N19 | sing | 1.40Å | 1.40Å | |
| N19 | C20 | sing | 1.35Å | 1.38Å | |
| C20 | N21 | sing | 1.35Å | 1.43Å | |
| C20 | O22 | doub | 1.22Å | 1.21Å | |
| N21 | C23 | sing | 1.47Å | 1.46Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H27 | sing | 1.09Å | 1.10Å | |
| N19 | H41 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O1 | C16 | 111.7° | 117.0° |
| O1 | C6 | C5 | 119.7° | 120.0° |
| O1 | C6 | C7 | 117.3° | 120.0° |
| O1 | C16 | C17 | 112.4° | 109.5° |
| O1 | C16 | H40 | 108.7° | 109.5° |
| O1 | C16 | H39 | 108.7° | 109.5° |
| C3 | C2 | C7 | 122.1° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | S12 | 122.4° | 119.9° |
| C3 | C2 | H24 | 119.0° | 120.0° |
| C2 | C7 | C6 | 116.7° | 119.9° |
| C2 | C7 | C8 | 118.5° | 120.0° |
| C7 | C2 | H24 | 118.9° | 120.0° |
| C4 | C3 | S12 | 117.0° | 119.9° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H25 | 120.0° | 120.0° |
| C3 | S12 | C13 | 109.1° | 104.4° |
| C3 | S12 | O14 | 104.8° | 104.3° |
| C3 | S12 | O15 | 106.9° | 104.3° |
| C4 | C5 | C6 | 118.0° | 119.9° |
| C5 | C4 | H25 | 120.1° | 119.9° |
| C4 | C5 | H26 | 121.0° | 120.0° |
| C5 | C6 | C7 | 122.8° | 119.9° |
| C6 | C5 | H26 | 121.0° | 120.1° |
| C6 | C7 | C8 | 124.7° | 120.1° |
| C7 | C8 | C9 | 115.0° | 109.5° |
| C7 | C8 | C10 | 111.2° | 109.5° |
| C7 | C8 | C11 | 108.4° | 109.5° |
| C9 | C8 | C10 | 102.6° | 109.5° |
| C9 | C8 | C11 | 111.1° | 109.5° |
| C8 | C9 | H28 | 109.5° | 109.5° |
| C8 | C9 | H29 | 109.5° | 109.4° |
| C8 | C9 | H27 | 109.5° | 109.4° |
| C10 | C8 | C11 | 108.3° | 109.4° |
| C8 | C10 | H32 | 109.5° | 109.5° |
| C8 | C10 | H31 | 109.5° | 109.5° |
| C8 | C10 | H30 | 109.4° | 109.5° |
| C8 | C11 | H35 | 109.5° | 109.4° |
| C8 | C11 | H33 | 109.5° | 109.5° |
| C8 | C11 | H34 | 109.4° | 109.5° |
| C13 | S12 | O14 | 109.4° | 110.5° |
| C13 | S12 | O15 | 115.2° | 110.5° |
| S12 | C13 | H38 | 109.5° | 109.5° |
| S12 | C13 | H37 | 109.5° | 109.5° |
| S12 | C13 | H36 | 109.5° | 109.5° |
| O14 | S12 | O15 | 110.9° | 121.0° |
| C16 | C17 | N18 | 123.0° | 125.6° |
| C16 | C17 | N21 | 125.0° | 125.6° |
| C17 | C16 | H40 | 108.7° | 109.5° |
| C17 | C16 | H39 | 108.8° | 109.4° |
| N18 | C17 | N21 | 112.0° | 108.8° |
| C17 | N18 | N19 | 105.3° | 108.2° |
| C17 | N21 | C20 | 106.0° | 108.4° |
| C17 | N21 | C23 | 129.9° | 125.8° |
| N18 | N19 | C20 | 113.1° | 107.3° |
| N18 | N19 | H41 | 123.4° | 126.4° |
| N19 | C20 | N21 | 103.5° | 107.4° |
| N19 | C20 | O22 | 128.8° | 126.3° |
| C20 | N19 | H41 | 123.5° | 126.3° |
| N21 | C20 | O22 | 127.6° | 126.3° |
| C20 | N21 | C23 | 124.0° | 125.8° |
| N21 | C23 | H42 | 109.5° | 109.5° |
| N21 | C23 | H44 | 109.4° | 109.5° |
| N21 | C23 | H43 | 109.4° | 109.5° |
| H32 | C10 | H31 | 109.5° | 109.5° |
| H32 | C10 | H30 | 109.4° | 109.5° |
| H31 | C10 | H30 | 109.5° | 109.4° |
| H35 | C11 | H33 | 109.4° | 109.5° |
| H35 | C11 | H34 | 109.5° | 109.5° |
| H33 | C11 | H34 | 109.5° | 109.5° |
| H38 | C13 | H37 | 109.5° | 109.4° |
| H38 | C13 | H36 | 109.5° | 109.5° |
| H37 | C13 | H36 | 109.5° | 109.4° |
| H40 | C16 | H39 | 109.5° | 109.4° |
| H42 | C23 | H44 | 109.5° | 109.5° |
| H42 | C23 | H43 | 109.4° | 109.5° |
| H44 | C23 | H43 | 109.5° | 109.5° |
| H28 | C9 | H29 | 109.5° | 109.5° |
| H28 | C9 | H27 | 109.5° | 109.5° |
| H29 | C9 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | C7 | C2 | 178.4° | 180.0° |
| O1 | C6 | C5 | C4 | 178.5° | 180.0° |
| O1 | C6 | C5 | C7 | 174.2° | 179.9° |
| O1 | C6 | C7 | C8 | 3.9° | 0.1° |
| C6 | O1 | C16 | C17 | 173.6° | 180.0° |
| C6 | O1 | C16 | H40 | 65.9° | 60.0° |
| C6 | O1 | C16 | H39 | 53.2° | 60.0° |
| O1 | C6 | C5 | H26 | 1.5° | 0.0° |
| C16 | O1 | C6 | C5 | 2.5° | 0.0° |
| C16 | O1 | C6 | C7 | 177.0° | 180.0° |
| O1 | C16 | C17 | H40 | 120.4° | 120.0° |
| O1 | C16 | C17 | H39 | 120.4° | 120.0° |
| O1 | C16 | C17 | N18 | 117.0° | 0.0° |
| O1 | C16 | C17 | N21 | 64.7° | 179.7° |
| O1 | C16 | H40 | H39 | 118.6° | 120.0° |
| C3 | C2 | C7 | H24 | 180.0° | 179.7° |
| C2 | C3 | C4 | S12 | 173.4° | 179.9° |
| C2 | C3 | C4 | C5 | 4.2° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C3 | C2 | C7 | C8 | 177.4° | 179.9° |
| C2 | C3 | S12 | C13 | 18.5° | 90.1° |
| C2 | C3 | S12 | O14 | 98.6° | 153.9° |
| C2 | C3 | S12 | O15 | 143.7° | 26.0° |
| C2 | C3 | C4 | H25 | 175.8° | 180.0° |
| C7 | C2 | C3 | C4 | 4.5° | 0.0° |
| C7 | C2 | C3 | S12 | 177.6° | 179.9° |
| C2 | C7 | C6 | C5 | 4.0° | 0.0° |
| C2 | C7 | C6 | C8 | 177.7° | 179.9° |
| C2 | C7 | C8 | C9 | 128.6° | 0.0° |
| C2 | C7 | C8 | C10 | 12.5° | 120.0° |
| C2 | C7 | C8 | C11 | 106.3° | 120.0° |
| C3 | C4 | C5 | H25 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | S12 | C13 | 168.2° | 90.1° |
| C4 | C3 | S12 | O14 | 74.7° | 26.0° |
| C4 | C3 | S12 | O15 | 43.1° | 153.9° |
| C4 | C3 | C2 | H24 | 175.5° | 179.7° |
| C3 | C4 | C5 | H26 | 179.9° | 180.0° |
| S12 | C3 | C4 | C5 | 177.7° | 179.9° |
| C3 | S12 | C13 | O14 | 114.1° | 111.6° |
| C3 | S12 | C13 | O15 | 120.2° | 111.6° |
| C3 | S12 | O14 | O15 | 115.0° | 116.8° |
| C3 | S12 | C13 | H38 | 180.0° | 60.0° |
| C3 | S12 | C13 | H37 | 60.0° | 180.0° |
| C3 | S12 | C13 | H36 | 60.0° | 60.0° |
| S12 | C3 | C2 | H24 | 2.4° | 0.4° |
| S12 | C3 | C4 | H25 | 2.3° | 0.1° |
| C4 | C5 | C6 | H26 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 4.3° | 0.0° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C6 | C5 | C4 | H25 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 53.8° | 180.0° |
| C6 | C7 | C8 | C10 | 169.8° | 60.0° |
| C6 | C7 | C8 | C11 | 71.3° | 59.9° |
| C6 | C7 | C2 | H24 | 179.5° | 179.7° |
| C7 | C6 | C5 | H26 | 175.7° | 179.9° |
| C7 | C8 | C9 | C10 | 120.8° | 120.0° |
| C7 | C8 | C9 | C11 | 123.7° | 120.0° |
| C7 | C8 | C10 | C11 | 119.0° | 120.0° |
| C7 | C8 | C10 | H32 | 180.0° | 60.0° |
| C7 | C8 | C10 | H31 | 60.0° | 180.0° |
| C7 | C8 | C10 | H30 | 60.0° | 60.0° |
| C7 | C8 | C11 | H35 | 180.0° | 60.0° |
| C7 | C8 | C11 | H33 | 60.0° | 180.0° |
| C7 | C8 | C11 | H34 | 60.0° | 60.0° |
| C8 | C7 | C2 | H24 | 2.6° | 0.3° |
| C7 | C8 | C9 | H28 | 180.0° | 60.0° |
| C7 | C8 | C9 | H29 | 60.0° | 180.0° |
| C7 | C8 | C9 | H27 | 60.0° | 60.0° |
| C9 | C8 | C10 | C11 | 117.6° | 120.0° |
| C9 | C8 | C10 | H32 | 56.6° | 180.0° |
| C9 | C8 | C10 | H31 | 63.5° | 60.0° |
| C9 | C8 | C10 | H30 | 176.5° | 60.0° |
| C9 | C8 | C11 | H35 | 52.7° | 60.0° |
| C9 | C8 | C11 | H33 | 172.6° | 60.0° |
| C9 | C8 | C11 | H34 | 67.4° | 180.0° |
| C8 | C9 | H28 | H29 | 120.0° | 119.9° |
| C8 | C9 | H28 | H27 | 120.0° | 120.0° |
| C8 | C9 | H29 | H27 | 120.0° | 120.0° |
| C8 | C10 | H32 | H31 | 120.0° | 120.0° |
| C8 | C10 | H32 | H30 | 120.0° | 120.0° |
| C8 | C10 | H31 | H30 | 120.0° | 120.0° |
| C10 | C8 | C11 | H35 | 59.3° | 180.0° |
| C10 | C8 | C11 | H33 | 60.7° | 60.0° |
| C10 | C8 | C11 | H34 | 179.3° | 60.0° |
| C10 | C8 | C9 | H28 | 59.2° | 60.0° |
| C10 | C8 | C9 | H29 | 179.2° | 60.0° |
| C10 | C8 | C9 | H27 | 60.8° | 180.0° |
| C11 | C8 | C10 | H32 | 61.0° | 60.0° |
| C11 | C8 | C10 | H31 | 178.9° | 60.0° |
| C11 | C8 | C10 | H30 | 59.0° | 180.0° |
| C8 | C11 | H35 | H33 | 120.0° | 120.0° |
| C8 | C11 | H35 | H34 | 120.0° | 120.0° |
| C8 | C11 | H33 | H34 | 120.0° | 120.0° |
| C11 | C8 | C9 | H28 | 56.3° | 180.0° |
| C11 | C8 | C9 | H29 | 63.7° | 60.0° |
| C11 | C8 | C9 | H27 | 176.3° | 60.0° |
| C13 | S12 | O14 | O15 | 128.1° | 131.5° |
| S12 | C13 | H38 | H37 | 120.0° | 120.0° |
| S12 | C13 | H38 | H36 | 120.0° | 120.0° |
| S12 | C13 | H37 | H36 | 120.0° | 120.0° |
| O14 | S12 | C13 | H38 | 65.9° | 51.6° |
| O14 | S12 | C13 | H37 | 174.1° | 68.4° |
| O14 | S12 | C13 | H36 | 54.1° | 171.6° |
| O15 | S12 | C13 | H38 | 59.8° | 171.7° |
| O15 | S12 | C13 | H37 | 60.2° | 68.3° |
| O15 | S12 | C13 | H36 | 179.8° | 51.7° |
| C16 | C17 | N18 | N21 | 178.5° | 179.8° |
| C16 | C17 | N18 | N19 | 179.8° | 180.0° |
| C16 | C17 | N21 | C20 | 178.0° | 179.9° |
| C16 | C17 | N21 | C23 | 1.2° | 0.0° |
| C17 | C16 | H40 | H39 | 118.7° | 119.9° |
| C17 | N18 | N19 | C20 | 3.4° | 0.0° |
| N18 | C17 | N21 | C20 | 0.5° | 0.4° |
| N18 | C17 | N21 | C23 | 177.3° | 179.8° |
| N18 | C17 | C16 | H40 | 3.5° | 120.0° |
| N18 | C17 | C16 | H39 | 122.6° | 120.0° |
| C17 | N18 | N19 | H41 | 176.6° | 180.0° |
| N21 | C17 | N18 | N19 | 1.6° | 0.2° |
| C17 | N21 | C20 | N19 | 2.4° | 0.4° |
| C17 | N21 | C20 | C23 | 177.0° | 179.9° |
| C17 | N21 | C20 | O22 | 178.0° | 180.0° |
| N21 | C17 | C16 | H40 | 174.9° | 60.2° |
| N21 | C17 | C16 | H39 | 55.7° | 59.7° |
| C17 | N21 | C23 | H42 | 180.0° | 90.0° |
| C17 | N21 | C23 | H44 | 60.0° | 150.0° |
| C17 | N21 | C23 | H43 | 60.0° | 30.0° |
| N18 | N19 | C20 | H41 | 180.0° | 180.0° |
| N18 | N19 | C20 | N21 | 3.6° | 0.2° |
| N18 | N19 | C20 | O22 | 179.2° | 179.9° |
| N19 | C20 | N21 | O22 | 175.7° | 179.7° |
| N19 | C20 | N21 | C23 | 179.4° | 179.8° |
| C20 | N21 | C23 | H42 | 3.7° | 89.8° |
| C20 | N21 | C23 | H44 | 116.3° | 30.2° |
| C20 | N21 | C23 | H43 | 123.7° | 150.2° |
| N21 | C20 | N19 | H41 | 176.4° | 179.8° |
| O22 | C20 | N21 | C23 | 4.9° | 0.1° |
| O22 | C20 | N19 | H41 | 0.8° | 0.1° |
| N21 | C23 | H42 | H44 | 120.0° | 120.0° |
| N21 | C23 | H42 | H43 | 120.0° | 120.0° |
| N21 | C23 | H44 | H43 | 120.0° | 120.0° |
| H32 | C10 | H31 | H30 | 120.0° | 120.0° |
| H35 | C11 | H33 | H34 | 120.0° | 120.0° |
| H38 | C13 | H37 | H36 | 120.0° | 120.0° |
| H42 | C23 | H44 | H43 | 120.0° | 120.0° |
| H25 | C4 | C5 | H26 | 0.1° | 0.0° |
| H28 | C9 | H29 | H27 | 120.0° | 120.1° |
