XE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.38Å | |
| S | N | sing | 1.66Å | 1.68Å | |
| C | C1 | sing | 1.47Å | 1.48Å | |
| O | C | doub | 1.22Å | 1.22Å | |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.35Å | 1.37Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N2 | sing | 1.38Å | 1.37Å | |
| N2 | C4 | sing | 1.40Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C9 | sing | 1.51Å | 1.52Å | |
| N3 | S | sing | 1.66Å | 1.71Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| O3 | S | doub | 1.42Å | 1.45Å | |
| N3 | C12 | sing | 1.50Å | 1.47Å | |
| C16 | N3 | sing | 1.43Å | 1.47Å | |
| F | C10 | sing | 1.40Å | 1.33Å | |
| F1 | C10 | sing | 1.40Å | 1.33Å | |
| C10 | F2 | sing | 1.40Å | 1.33Å | |
| C12 | C13 | sing | 1.47Å | 1.53Å | |
| C13 | O4 | sing | 1.42Å | 1.42Å | |
| O4 | C14 | sing | 1.40Å | 1.42Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | S | 125.3° | 120.0° |
| N | C | C1 | 114.3° | 120.0° |
| N | C | O | 123.5° | 120.0° |
| C | N | H | 117.4° | 120.0° |
| N | S | N3 | 97.8° | 107.2° |
| N | S | O2 | 108.7° | 106.4° |
| N | S | O3 | 106.8° | 106.4° |
| S | N | H | 117.4° | 120.0° |
| C1 | C | O | 122.2° | 120.0° |
| C | C1 | C2 | 128.7° | 126.4° |
| C | C1 | N1 | 122.5° | 126.4° |
| C2 | C1 | N1 | 108.7° | 107.2° |
| C1 | C2 | O1 | 109.1° | 107.1° |
| C1 | C2 | H1 | 125.4° | 126.4° |
| C1 | N1 | C3 | 103.4° | 108.4° |
| C2 | O1 | C3 | 103.0° | 108.3° |
| O1 | C2 | H1 | 125.4° | 126.5° |
| O1 | C3 | N1 | 115.7° | 109.0° |
| O1 | C3 | N2 | 115.8° | 125.5° |
| N1 | C3 | N2 | 128.5° | 125.5° |
| C3 | N2 | C4 | 129.1° | 120.0° |
| C3 | N2 | H2 | 115.5° | 120.0° |
| N2 | C4 | C5 | 117.9° | 120.1° |
| N2 | C4 | C9 | 122.0° | 120.0° |
| C4 | N2 | H2 | 115.4° | 120.1° |
| C5 | C4 | C9 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C4 | C9 | C8 | 119.4° | 119.9° |
| C4 | C9 | C11 | 121.9° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C5 | C6 | C10 | 120.8° | 120.0° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C7 | C6 | C10 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C6 | C7 | H4 | 119.9° | 119.9° |
| C6 | C10 | F | 110.0° | 109.5° |
| C6 | C10 | F1 | 108.2° | 109.5° |
| C6 | C10 | F2 | 112.0° | 109.4° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C7 | H4 | 119.9° | 120.0° |
| C7 | C8 | H5 | 119.9° | 119.9° |
| C8 | C9 | C11 | 118.7° | 120.0° |
| C9 | C8 | H5 | 119.8° | 120.0° |
| C9 | C11 | H7 | 109.5° | 109.4° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.4° |
| N3 | S | O2 | 107.5° | 106.4° |
| N3 | S | O3 | 110.8° | 106.4° |
| S | N3 | C12 | 118.5° | 120.7° |
| S | N3 | C16 | 115.8° | 120.6° |
| O2 | S | O3 | 122.5° | 123.2° |
| C12 | N3 | C16 | 122.3° | 118.7° |
| N3 | C12 | C13 | 113.5° | 106.8° |
| N3 | C12 | H10 | 108.5° | 110.0° |
| N3 | C12 | H9 | 108.5° | 110.0° |
| N3 | C16 | C15 | 114.4° | 116.3° |
| N3 | C16 | H17 | 108.2° | 108.1° |
| N3 | C16 | H18 | 108.2° | 108.1° |
| F | C10 | F1 | 109.2° | 109.5° |
| F | C10 | F2 | 107.8° | 109.5° |
| F1 | C10 | F2 | 109.5° | 109.4° |
| C12 | C13 | O4 | 110.0° | 113.8° |
| C13 | C12 | H10 | 108.5° | 110.0° |
| C13 | C12 | H9 | 108.5° | 110.0° |
| C12 | C13 | H11 | 109.3° | 108.6° |
| C12 | C13 | H12 | 109.4° | 108.6° |
| C13 | O4 | C14 | 115.8° | 108.6° |
| O4 | C13 | H11 | 109.3° | 108.6° |
| O4 | C13 | H12 | 109.3° | 108.6° |
| O4 | C14 | C15 | 111.3° | 110.7° |
| O4 | C14 | H14 | 109.0° | 109.1° |
| O4 | C14 | H13 | 109.0° | 109.2° |
| C14 | C15 | C16 | 111.9° | 109.0° |
| C15 | C14 | H14 | 109.0° | 109.3° |
| C15 | C14 | H13 | 109.0° | 109.3° |
| C14 | C15 | H16 | 108.9° | 109.6° |
| C14 | C15 | H15 | 108.9° | 109.6° |
| C16 | C15 | H16 | 108.8° | 109.4° |
| C16 | C15 | H15 | 108.8° | 109.5° |
| C15 | C16 | H17 | 108.2° | 108.1° |
| C15 | C16 | H18 | 108.2° | 108.1° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H7 | C11 | H6 | 109.5° | 109.5° |
| H8 | C11 | H6 | 109.5° | 109.5° |
| H10 | C12 | H9 | 109.4° | 110.0° |
| H11 | C13 | H12 | 109.5° | 108.5° |
| H14 | C14 | H13 | 109.5° | 109.2° |
| H16 | C15 | H15 | 109.5° | 109.7° |
| H17 | C16 | H18 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | S | H | 180.0° | 179.9° |
| N | C | C1 | O | 177.3° | 180.0° |
| N | C | C1 | C2 | 16.6° | 180.0° |
| N | C | C1 | N1 | 165.8° | 0.4° |
| C | N | S | N3 | 172.2° | 65.1° |
| C | N | S | O2 | 76.3° | 178.6° |
| C | N | S | O3 | 57.7° | 48.5° |
| S | N | C | C1 | 171.0° | 180.0° |
| S | N | C | O | 6.3° | 0.0° |
| N | S | N3 | O2 | 112.4° | 113.5° |
| N | S | N3 | O3 | 111.3° | 113.6° |
| N | S | O2 | O3 | 125.2° | 123.0° |
| N | S | N3 | C12 | 101.1° | 90.0° |
| N | S | N3 | C16 | 99.1° | 90.3° |
| C | C1 | C2 | N1 | 177.9° | 179.7° |
| C | C1 | C2 | O1 | 178.8° | 179.7° |
| C | C1 | N1 | C3 | 179.1° | 179.7° |
| C | C1 | C2 | H1 | 1.2° | 0.3° |
| C1 | C | N | H | 9.0° | 0.1° |
| O | C | C1 | C2 | 160.8° | 0.0° |
| O | C | C1 | N1 | 16.8° | 179.7° |
| O | C | N | H | 173.7° | 179.9° |
| C1 | C2 | O1 | H1 | 180.0° | 180.0° |
| C1 | C2 | O1 | C3 | 0.4° | 0.0° |
| C2 | C1 | N1 | C3 | 1.1° | 0.0° |
| N1 | C1 | C2 | O1 | 1.0° | 0.0° |
| C1 | N1 | C3 | O1 | 0.9° | 0.0° |
| C1 | N1 | C3 | N2 | 179.6° | 180.0° |
| N1 | C1 | C2 | H1 | 179.1° | 180.0° |
| C2 | O1 | C3 | N1 | 0.3° | 0.0° |
| C2 | O1 | C3 | N2 | 179.9° | 180.0° |
| O1 | C3 | N1 | N2 | 179.5° | 180.0° |
| O1 | C3 | N2 | C4 | 16.2° | 7.1° |
| C3 | O1 | C2 | H1 | 179.6° | 180.0° |
| O1 | C3 | N2 | H2 | 163.8° | 173.0° |
| N1 | C3 | N2 | C4 | 163.3° | 172.9° |
| N1 | C3 | N2 | H2 | 16.7° | 7.1° |
| C3 | N2 | C4 | H2 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 58.2° | 8.7° |
| C3 | N2 | C4 | C9 | 123.4° | 171.6° |
| N2 | C4 | C5 | C9 | 178.5° | 179.7° |
| N2 | C4 | C5 | C6 | 179.5° | 179.7° |
| N2 | C4 | C9 | C8 | 179.2° | 179.7° |
| N2 | C4 | C9 | C11 | 1.3° | 0.3° |
| N2 | C4 | C5 | H3 | 0.5° | 0.3° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | C10 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.8° | 0.0° |
| C5 | C4 | C9 | C11 | 179.7° | 180.0° |
| C5 | C4 | N2 | H2 | 121.9° | 171.3° |
| C9 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C4 | C9 | C8 | C11 | 179.5° | 180.0° |
| C9 | C4 | C5 | H3 | 179.1° | 180.0° |
| C9 | C4 | N2 | H2 | 56.6° | 8.4° |
| C4 | C9 | C8 | H5 | 179.5° | 180.0° |
| C4 | C9 | C11 | H7 | 89.8° | 90.0° |
| C4 | C9 | C11 | H8 | 150.2° | 150.0° |
| C4 | C9 | C11 | H6 | 30.2° | 30.0° |
| C5 | C6 | C7 | C10 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C10 | F | 35.0° | 150.0° |
| C5 | C6 | C10 | F1 | 84.2° | 30.0° |
| C5 | C6 | C10 | F2 | 155.0° | 90.0° |
| C5 | C6 | C7 | H4 | 179.4° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C10 | F | 145.8° | 30.0° |
| C7 | C6 | C10 | F1 | 95.0° | 150.0° |
| C7 | C6 | C10 | F2 | 25.8° | 90.0° |
| C7 | C6 | C5 | H3 | 179.1° | 180.0° |
| C6 | C7 | C8 | H5 | 179.6° | 180.0° |
| C10 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C10 | F | F1 | 118.6° | 120.0° |
| C6 | C10 | F | F2 | 122.4° | 120.0° |
| C6 | C10 | F1 | F2 | 122.4° | 119.9° |
| C10 | C6 | C5 | H3 | 0.1° | 0.0° |
| C10 | C6 | C7 | H4 | 0.2° | 0.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | C11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.6° | 180.0° |
| C8 | C9 | C11 | H7 | 89.8° | 90.0° |
| C8 | C9 | C11 | H8 | 30.2° | 30.0° |
| C8 | C9 | C11 | H6 | 150.2° | 150.0° |
| C11 | C9 | C8 | H5 | 0.0° | 0.0° |
| C9 | C11 | H7 | H8 | 120.0° | 120.0° |
| C9 | C11 | H7 | H6 | 120.0° | 120.0° |
| C9 | C11 | H8 | H6 | 120.0° | 119.9° |
| N3 | S | O2 | O3 | 129.9° | 123.0° |
| S | N3 | C12 | C16 | 158.4° | 179.7° |
| S | N3 | C12 | C13 | 153.7° | 111.3° |
| S | N3 | C16 | C15 | 91.1° | 90.6° |
| S | N3 | C12 | H10 | 85.7° | 129.3° |
| S | N3 | C12 | H9 | 33.1° | 8.1° |
| N3 | S | N | H | 7.8° | 115.0° |
| S | N3 | C16 | H17 | 29.6° | 31.2° |
| S | N3 | C16 | H18 | 148.2° | 147.6° |
| O2 | S | N3 | C12 | 146.4° | 23.5° |
| O2 | S | N3 | C16 | 13.4° | 156.2° |
| O2 | S | N | H | 103.7° | 1.5° |
| O3 | S | N3 | C12 | 10.2° | 156.4° |
| O3 | S | N3 | C16 | 149.6° | 23.2° |
| O3 | S | N | H | 122.3° | 131.4° |
| N3 | C12 | C13 | H10 | 120.6° | 119.4° |
| N3 | C12 | C13 | H9 | 120.6° | 119.3° |
| N3 | C12 | C13 | O4 | 64.4° | 56.8° |
| C12 | N3 | C16 | C15 | 67.9° | 89.1° |
| N3 | C12 | H10 | H9 | 118.2° | 121.3° |
| N3 | C12 | C13 | H11 | 55.7° | 177.9° |
| N3 | C12 | C13 | H12 | 175.5° | 64.3° |
| C12 | N3 | C16 | H17 | 171.4° | 149.1° |
| C12 | N3 | C16 | H18 | 52.8° | 32.7° |
| C16 | N3 | C12 | C13 | 4.7° | 68.4° |
| N3 | C16 | C15 | C14 | 77.6° | 40.7° |
| N3 | C16 | C15 | H17 | 120.7° | 121.8° |
| N3 | C16 | C15 | H18 | 120.7° | 121.8° |
| C16 | N3 | C12 | H10 | 115.9° | 51.0° |
| C16 | N3 | C12 | H9 | 125.3° | 172.3° |
| N3 | C16 | C15 | H16 | 162.1° | 160.5° |
| N3 | C16 | C15 | H15 | 42.8° | 79.3° |
| N3 | C16 | H17 | H18 | 117.8° | 116.7° |
| F | C10 | F1 | F2 | 117.9° | 120.0° |
| C12 | C13 | O4 | H11 | 120.1° | 121.1° |
| C12 | C13 | O4 | H12 | 120.1° | 121.1° |
| C12 | C13 | O4 | C14 | 96.7° | 92.5° |
| C13 | C12 | H10 | H9 | 118.2° | 121.3° |
| C12 | C13 | H11 | H12 | 119.8° | 117.9° |
| C13 | O4 | C14 | C15 | 75.8° | 101.1° |
| O4 | C13 | C12 | H10 | 175.0° | 62.6° |
| O4 | C13 | C12 | H9 | 56.2° | 176.1° |
| O4 | C13 | H11 | H12 | 119.7° | 117.9° |
| C13 | O4 | C14 | H14 | 44.5° | 19.1° |
| C13 | O4 | C14 | H13 | 163.9° | 138.5° |
| O4 | C14 | C15 | H14 | 120.3° | 120.2° |
| O4 | C14 | C15 | H13 | 120.3° | 120.4° |
| O4 | C14 | C15 | C16 | 61.7° | 37.7° |
| C14 | O4 | C13 | H11 | 23.4° | 146.4° |
| C14 | O4 | C13 | H12 | 143.2° | 28.6° |
| O4 | C14 | H14 | H13 | 119.2° | 119.3° |
| O4 | C14 | C15 | H16 | 177.9° | 82.0° |
| O4 | C14 | C15 | H15 | 58.6° | 157.6° |
| C14 | C15 | C16 | H16 | 120.4° | 119.9° |
| C14 | C15 | C16 | H15 | 120.4° | 119.9° |
| C15 | C14 | H14 | H13 | 119.2° | 119.5° |
| C14 | C15 | H16 | H15 | 118.9° | 120.4° |
| C14 | C15 | C16 | H17 | 161.7° | 162.4° |
| C14 | C15 | C16 | H18 | 43.2° | 81.1° |
| C16 | C15 | C14 | H14 | 58.5° | 82.4° |
| C16 | C15 | C14 | H13 | 178.0° | 158.1° |
| C16 | C15 | H16 | H15 | 118.9° | 120.1° |
| C15 | C16 | H17 | H18 | 117.7° | 116.7° |
| H4 | C7 | C8 | H5 | 0.4° | 0.0° |
| H7 | C11 | H8 | H6 | 120.0° | 120.1° |
| H10 | C12 | C13 | H11 | 65.0° | 58.5° |
| H10 | C12 | C13 | H12 | 54.9° | 176.3° |
| H9 | C12 | C13 | H11 | 176.3° | 62.8° |
| H9 | C12 | C13 | H12 | 63.9° | 55.0° |
| H14 | C14 | C15 | H16 | 61.8° | 157.8° |
| H14 | C14 | C15 | H15 | 178.9° | 37.4° |
| H13 | C14 | C15 | H16 | 57.6° | 38.3° |
| H13 | C14 | C15 | H15 | 61.7° | 82.1° |
| H16 | C15 | C16 | H17 | 41.4° | 77.7° |
| H16 | C15 | C16 | H18 | 77.2° | 38.7° |
| H15 | C15 | C16 | H17 | 77.9° | 42.5° |
| H15 | C15 | C16 | H18 | 163.6° | 159.0° |
