X3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C12 | sing | 1.51Å | 1.48Å | |
| S1 | C12 | sing | 1.71Å | 1.78Å | Aromatic |
| S1 | C13 | sing | 1.76Å | 1.75Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C15 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| C11 | C14 | sing | 1.38Å | 1.48Å | Aromatic |
| C11 | N3 | sing | 1.41Å | 1.42Å | |
| O2 | C15 | doub | 1.22Å | 1.22Å | |
| C15 | N5 | sing | 1.35Å | 1.41Å | |
| O1 | C7 | doub | 1.22Å | 1.22Å | |
| N3 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.40Å | Aromatic |
| N5 | C16 | sing | 1.46Å | 1.45Å | |
| N4 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | N2 | sing | 1.41Å | 1.37Å | |
| C7 | N2 | sing | 1.35Å | 1.44Å | |
| C7 | N1 | sing | 1.35Å | 1.41Å | |
| C16 | C17 | sing | 1.54Å | 1.58Å | |
| C16 | C18 | sing | 1.54Å | 1.57Å | |
| CL1 | C3 | sing | 1.74Å | 1.68Å | |
| N1 | C4 | sing | 1.40Å | 1.45Å | |
| C17 | O3 | sing | 1.44Å | 1.45Å | |
| C18 | O3 | sing | 1.44Å | 1.45Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.31Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C12 | S1 | 118.7° | 124.5° |
| C19 | C12 | C11 | 132.1° | 124.6° |
| C12 | C19 | H16 | 109.5° | 109.5° |
| C12 | C19 | H17 | 109.5° | 109.5° |
| C12 | C19 | H15 | 109.5° | 109.5° |
| C12 | S1 | C13 | 95.9° | 91.6° |
| S1 | C12 | C11 | 109.2° | 110.9° |
| S1 | C13 | C15 | 128.0° | 125.3° |
| S1 | C13 | C14 | 105.9° | 109.2° |
| C12 | C11 | C14 | 110.2° | 115.0° |
| C12 | C11 | N3 | 127.3° | 122.5° |
| C15 | C13 | C14 | 125.7° | 125.4° |
| C13 | C15 | O2 | 117.8° | 120.0° |
| C13 | C15 | N5 | 125.2° | 120.1° |
| C13 | C14 | C11 | 118.6° | 113.3° |
| C13 | C14 | H8 | 120.7° | 123.4° |
| C14 | C11 | N3 | 122.3° | 122.5° |
| C11 | C14 | H8 | 120.7° | 123.4° |
| C11 | N3 | C9 | 123.1° | 126.1° |
| C11 | N3 | N4 | 128.2° | 126.0° |
| O2 | C15 | N5 | 117.0° | 120.0° |
| C15 | N5 | C16 | 124.0° | 120.0° |
| C15 | N5 | H9 | 118.0° | 120.0° |
| O1 | C7 | N2 | 121.4° | 120.0° |
| O1 | C7 | N1 | 116.7° | 120.0° |
| C9 | N3 | N4 | 108.6° | 107.9° |
| N3 | C9 | C8 | 110.3° | 107.5° |
| N3 | C9 | H6 | 124.9° | 126.2° |
| N3 | N4 | C10 | 106.9° | 108.4° |
| C9 | C8 | C10 | 102.7° | 107.9° |
| C9 | C8 | N2 | 128.2° | 126.1° |
| C8 | C9 | H6 | 124.9° | 126.3° |
| N5 | C16 | C17 | 115.1° | 113.8° |
| N5 | C16 | C18 | 115.8° | 113.8° |
| N5 | C16 | H10 | 114.1° | 113.1° |
| C16 | N5 | H9 | 118.0° | 120.0° |
| N4 | C10 | C8 | 111.4° | 108.3° |
| N4 | C10 | H7 | 124.3° | 125.8° |
| C10 | C8 | N2 | 128.4° | 126.0° |
| C8 | C10 | H7 | 124.3° | 125.8° |
| C8 | N2 | C7 | 127.9° | 120.0° |
| C8 | N2 | H5 | 116.0° | 120.0° |
| N2 | C7 | N1 | 121.9° | 120.0° |
| C7 | N2 | H5 | 116.1° | 120.0° |
| C7 | N1 | C4 | 123.9° | 120.0° |
| C7 | N1 | H4 | 118.1° | 120.0° |
| C17 | C16 | C18 | 84.3° | 85.8° |
| C16 | C17 | O3 | 90.9° | 85.5° |
| C17 | C16 | H10 | 112.0° | 113.8° |
| C16 | C17 | H12 | 113.9° | 113.8° |
| C16 | C17 | H11 | 113.9° | 113.9° |
| C16 | C18 | O3 | 91.0° | 85.5° |
| C18 | C16 | H10 | 112.1° | 113.8° |
| C16 | C18 | H13 | 113.9° | 113.9° |
| C16 | C18 | H14 | 113.9° | 113.8° |
| CL1 | C3 | C4 | 116.0° | 120.1° |
| CL1 | C3 | C2 | 118.2° | 120.0° |
| N1 | C4 | C3 | 127.7° | 120.0° |
| N1 | C4 | C5 | 119.9° | 120.1° |
| C4 | N1 | H4 | 118.0° | 120.1° |
| C17 | O3 | C18 | 93.8° | 93.3° |
| O3 | C17 | H12 | 113.9° | 113.9° |
| O3 | C17 | H11 | 113.9° | 113.9° |
| O3 | C18 | H13 | 113.8° | 113.9° |
| O3 | C18 | H14 | 113.8° | 113.9° |
| C3 | C4 | C5 | 112.1° | 119.8° |
| C4 | C3 | C2 | 125.9° | 119.9° |
| C4 | C5 | F1 | 119.5° | 120.0° |
| C4 | C5 | C6 | 123.5° | 119.9° |
| C3 | C2 | C1 | 118.8° | 120.0° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| F1 | C5 | C6 | 116.9° | 120.1° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C5 | C6 | H3 | 119.9° | 119.9° |
| C2 | C1 | C6 | 119.0° | 120.2° |
| C1 | C2 | H2 | 120.6° | 120.0° |
| C2 | C1 | H1 | 120.5° | 119.9° |
| C6 | C1 | H1 | 120.5° | 119.9° |
| C1 | C6 | H3 | 119.9° | 120.0° |
| H12 | C17 | H11 | 109.5° | 113.1° |
| H13 | C18 | H14 | 109.5° | 113.1° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H15 | 109.5° | 109.5° |
| H17 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C12 | S1 | C11 | 179.0° | 180.0° |
| C19 | C12 | S1 | C13 | 177.9° | 179.9° |
| C19 | C12 | C11 | C14 | 180.0° | 180.0° |
| C19 | C12 | C11 | N3 | 5.5° | 0.3° |
| C12 | C19 | H16 | H17 | 120.0° | 120.1° |
| C12 | C19 | H16 | H15 | 120.0° | 120.0° |
| C12 | C19 | H17 | H15 | 120.0° | 120.0° |
| C12 | S1 | C13 | C15 | 176.6° | 180.0° |
| C12 | S1 | C13 | C14 | 3.1° | 0.3° |
| S1 | C12 | C11 | C14 | 1.2° | 0.0° |
| S1 | C12 | C11 | N3 | 175.7° | 179.7° |
| S1 | C12 | C19 | H16 | 0.0° | 90.0° |
| S1 | C12 | C19 | H17 | 120.0° | 30.1° |
| S1 | C12 | C19 | H15 | 120.0° | 150.0° |
| C13 | S1 | C12 | C11 | 1.1° | 0.2° |
| S1 | C13 | C15 | C14 | 172.3° | 179.6° |
| S1 | C13 | C14 | C11 | 4.5° | 0.4° |
| S1 | C13 | C15 | O2 | 28.3° | 179.6° |
| S1 | C13 | C15 | N5 | 153.9° | 0.5° |
| S1 | C13 | C14 | H8 | 175.5° | 179.6° |
| C12 | C11 | C14 | C13 | 4.0° | 0.2° |
| C12 | C11 | C14 | N3 | 174.8° | 179.7° |
| C12 | C11 | N3 | C9 | 34.5° | 179.8° |
| C12 | C11 | N3 | N4 | 149.8° | 0.6° |
| C12 | C11 | C14 | H8 | 176.0° | 179.7° |
| C11 | C12 | C19 | H16 | 178.7° | 90.0° |
| C11 | C12 | C19 | H17 | 58.7° | 150.0° |
| C11 | C12 | C19 | H15 | 61.3° | 30.0° |
| C15 | C13 | C14 | C11 | 178.2° | 180.0° |
| C13 | C15 | O2 | N5 | 177.9° | 180.0° |
| C13 | C15 | N5 | C16 | 178.4° | 180.0° |
| C15 | C13 | C14 | H8 | 1.8° | 0.1° |
| C13 | C15 | N5 | H9 | 1.7° | 0.1° |
| C13 | C14 | C11 | H8 | 180.0° | 179.9° |
| C13 | C14 | C11 | N3 | 178.8° | 179.9° |
| C14 | C13 | C15 | O2 | 143.9° | 0.0° |
| C14 | C13 | C15 | N5 | 33.8° | 179.9° |
| C14 | C11 | N3 | C9 | 139.5° | 0.1° |
| C14 | C11 | N3 | N4 | 36.3° | 179.7° |
| C11 | N3 | C9 | N4 | 176.5° | 179.7° |
| C11 | N3 | C9 | C8 | 178.3° | 180.0° |
| C11 | N3 | N4 | C10 | 176.3° | 179.9° |
| N3 | C11 | C14 | H8 | 1.2° | 0.0° |
| C11 | N3 | C9 | H6 | 1.7° | 0.1° |
| O2 | C15 | N5 | C16 | 0.6° | 0.0° |
| O2 | C15 | N5 | H9 | 179.4° | 179.9° |
| C15 | N5 | C16 | H9 | 180.0° | 179.9° |
| C15 | N5 | C16 | C17 | 179.2° | 154.9° |
| C15 | N5 | C16 | C18 | 84.9° | 108.8° |
| C15 | N5 | C16 | H10 | 47.5° | 23.1° |
| O1 | C7 | N2 | C8 | 7.6° | 0.1° |
| O1 | C7 | N2 | N1 | 176.9° | 179.9° |
| O1 | C7 | N1 | C4 | 173.1° | 4.6° |
| O1 | C7 | N1 | H4 | 6.9° | 175.4° |
| O1 | C7 | N2 | H5 | 172.4° | 180.0° |
| N3 | C9 | C8 | H6 | 180.0° | 179.9° |
| C9 | N3 | N4 | C10 | 0.1° | 0.5° |
| N3 | C9 | C8 | C10 | 2.7° | 0.0° |
| N3 | C9 | C8 | N2 | 174.1° | 179.9° |
| N4 | N3 | C9 | C8 | 1.9° | 0.3° |
| N3 | N4 | C10 | C8 | 1.6° | 0.5° |
| N3 | N4 | C10 | H7 | 178.3° | 179.8° |
| N4 | N3 | C9 | H6 | 178.1° | 179.8° |
| C9 | C8 | C10 | N4 | 2.7° | 0.3° |
| C9 | C8 | C10 | N2 | 171.4° | 180.0° |
| C9 | C8 | N2 | C7 | 10.0° | 180.0° |
| C9 | C8 | C10 | H7 | 177.3° | 180.0° |
| C9 | C8 | N2 | H5 | 170.0° | 0.0° |
| N5 | C16 | C17 | C18 | 115.8° | 114.3° |
| N5 | C16 | C17 | H10 | 132.6° | 131.5° |
| N5 | C16 | C18 | H10 | 133.3° | 131.5° |
| N5 | C16 | C17 | O3 | 116.1° | 91.7° |
| N5 | C16 | C18 | O3 | 115.5° | 91.7° |
| N5 | C16 | C17 | H12 | 0.7° | 22.5° |
| N5 | C16 | C17 | H11 | 127.2° | 154.2° |
| N5 | C16 | C18 | H13 | 127.8° | 154.2° |
| N5 | C16 | C18 | H14 | 1.3° | 22.5° |
| N4 | C10 | C8 | H7 | 180.0° | 179.7° |
| N4 | C10 | C8 | N2 | 174.0° | 179.8° |
| C10 | C8 | N2 | C7 | 179.3° | 0.0° |
| C10 | C8 | C9 | H6 | 177.3° | 180.0° |
| C10 | C8 | N2 | H5 | 0.7° | 179.9° |
| C8 | N2 | C7 | H5 | 180.0° | 180.0° |
| C8 | N2 | C7 | N1 | 175.5° | 180.0° |
| N2 | C8 | C10 | H7 | 5.9° | 0.1° |
| N2 | C8 | C9 | H6 | 5.9° | 0.0° |
| N2 | C7 | N1 | C4 | 9.9° | 175.3° |
| N2 | C7 | N1 | H4 | 170.1° | 4.7° |
| C7 | N1 | C4 | H4 | 180.0° | 180.0° |
| C7 | N1 | C4 | C3 | 133.5° | 94.2° |
| C7 | N1 | C4 | C5 | 53.6° | 86.5° |
| N1 | C7 | N2 | H5 | 4.5° | 0.0° |
| C17 | C16 | C18 | H10 | 111.5° | 114.2° |
| C16 | C17 | O3 | H12 | 116.7° | 114.1° |
| C16 | C17 | O3 | H11 | 116.7° | 114.1° |
| C17 | C16 | C18 | O3 | 0.3° | 22.6° |
| C16 | C17 | H12 | H11 | 128.8° | 132.1° |
| C17 | C16 | C18 | H13 | 117.0° | 91.6° |
| C17 | C16 | C18 | H14 | 116.5° | 136.7° |
| C17 | C16 | N5 | H9 | 0.8° | 25.0° |
| C16 | C18 | O3 | H13 | 116.8° | 114.2° |
| C16 | C18 | O3 | H14 | 116.8° | 114.1° |
| C18 | C16 | C17 | H12 | 116.5° | 136.7° |
| C18 | C16 | C17 | H11 | 117.0° | 91.5° |
| C16 | C18 | H13 | H14 | 128.8° | 132.1° |
| C18 | C16 | N5 | H9 | 95.1° | 71.3° |
| CL1 | C3 | C4 | N1 | 6.8° | 0.6° |
| CL1 | C3 | C4 | C2 | 180.0° | 179.4° |
| CL1 | C3 | C4 | C5 | 179.8° | 180.0° |
| CL1 | C3 | C2 | C1 | 173.6° | 179.4° |
| CL1 | C3 | C2 | H2 | 6.5° | 0.3° |
| N1 | C4 | C3 | C5 | 173.4° | 179.4° |
| N1 | C4 | C3 | C2 | 173.2° | 180.0° |
| N1 | C4 | C5 | F1 | 5.1° | 0.6° |
| N1 | C4 | C5 | C6 | 177.3° | 179.8° |
| O3 | C17 | C16 | H10 | 111.3° | 136.8° |
| O3 | C17 | H12 | H11 | 128.8° | 132.1° |
| C17 | O3 | C18 | H13 | 117.1° | 90.0° |
| C17 | O3 | C18 | H14 | 116.5° | 138.3° |
| O3 | C18 | C16 | H10 | 111.2° | 136.8° |
| C18 | O3 | C17 | H12 | 116.4° | 138.3° |
| C18 | O3 | C17 | H11 | 117.1° | 89.9° |
| O3 | C18 | H13 | H14 | 128.7° | 132.1° |
| C3 | C4 | C5 | F1 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.4° | 0.9° |
| C4 | C3 | C2 | C1 | 6.4° | 0.0° |
| C4 | C3 | C2 | H2 | 173.6° | 179.7° |
| C3 | C4 | N1 | H4 | 46.6° | 85.8° |
| C5 | C4 | C3 | C2 | 0.2° | 0.6° |
| C4 | C5 | F1 | C6 | 177.7° | 179.1° |
| C4 | C5 | C6 | C1 | 0.7° | 0.5° |
| C4 | C5 | C6 | H3 | 179.3° | 179.4° |
| C5 | C4 | N1 | H4 | 126.4° | 93.5° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C6 | 9.0° | 0.4° |
| C3 | C2 | C1 | H1 | 171.0° | 179.7° |
| F1 | C5 | C6 | C1 | 178.3° | 179.7° |
| F1 | C5 | C6 | H3 | 1.7° | 0.3° |
| C5 | C6 | C1 | C2 | 5.8° | 0.1° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 174.2° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H3 | 174.2° | 179.9° |
| C6 | C1 | C2 | H2 | 171.0° | 180.0° |
| H2 | C2 | C1 | H1 | 9.0° | 0.0° |
| H1 | C1 | C6 | H3 | 5.8° | 0.0° |
| H10 | C16 | C17 | H12 | 131.9° | 109.0° |
| H10 | C16 | C17 | H11 | 5.4° | 22.7° |
| H10 | C16 | C18 | H13 | 5.6° | 22.7° |
| H10 | C16 | C18 | H14 | 132.1° | 109.1° |
| H10 | C16 | N5 | H9 | 132.4° | 156.8° |
| H16 | C19 | H17 | H15 | 120.0° | 120.0° |
