S4Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C19 | sing | 1.40Å | 1.34Å | |
| C | N | sing | 1.46Å | 1.46Å | |
| O | C1 | doub | 1.22Å | 1.23Å | |
| CL | C17 | sing | 1.74Å | 1.74Å | |
| F2 | C19 | sing | 1.40Å | 1.32Å | |
| C19 | F1 | sing | 1.40Å | 1.35Å | |
| C19 | C3 | sing | 1.51Å | 1.50Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.46Å | 1.50Å | |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.74Å | Aromatic |
| N5 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | N4 | sing | 1.38Å | 1.37Å | Aromatic |
| S | C4 | sing | 1.71Å | 1.75Å | Aromatic |
| C15 | C12 | sing | 1.47Å | 1.45Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| N4 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.46Å | 1.45Å | |
| N3 | C11 | sing | 1.35Å | 1.34Å | |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.49Å | |
| C10 | C8 | sing | 1.53Å | 1.55Å | |
| N2 | C8 | sing | 1.50Å | 1.51Å | |
| N2 | C5 | sing | 1.50Å | 1.47Å | |
| C11 | O1 | doub | 1.22Å | 1.24Å | |
| C8 | C7 | sing | 1.55Å | 1.56Å | |
| C8 | C9 | sing | 1.56Å | 1.56Å | |
| C5 | C6 | sing | 1.57Å | 1.54Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C9 | C6 | sing | 1.56Å | 1.54Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C19 | F2 | 107.1° | 109.5° |
| F | C19 | F1 | 105.9° | 109.5° |
| F | C19 | C3 | 112.4° | 109.5° |
| C | N | C1 | 121.8° | 120.0° |
| C | N | H9 | 119.1° | 120.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.4° |
| N | C | H12 | 109.5° | 109.5° |
| O | C1 | N | 122.3° | 120.0° |
| O | C1 | C2 | 117.0° | 120.0° |
| CL | C17 | C18 | 120.2° | 120.3° |
| CL | C17 | C16 | 119.3° | 120.4° |
| F2 | C19 | F1 | 106.7° | 109.5° |
| F2 | C19 | C3 | 111.7° | 109.4° |
| F1 | C19 | C3 | 112.6° | 109.5° |
| C19 | C3 | C2 | 126.5° | 123.0° |
| C19 | C3 | N1 | 117.7° | 123.0° |
| N | C1 | C2 | 120.6° | 120.0° |
| C1 | N | H9 | 119.1° | 120.0° |
| C1 | C2 | C3 | 131.2° | 126.1° |
| C1 | C2 | S | 119.1° | 126.1° |
| C17 | C18 | N5 | 122.8° | 121.5° |
| C18 | C17 | C16 | 120.5° | 119.3° |
| C17 | C18 | H17 | 118.6° | 119.2° |
| C18 | N5 | C14 | 115.6° | 121.7° |
| N5 | C18 | H17 | 118.6° | 119.3° |
| C17 | C16 | C15 | 117.8° | 118.0° |
| C17 | C16 | H8 | 121.1° | 121.0° |
| C2 | C3 | N1 | 115.7° | 114.1° |
| C3 | C2 | S | 109.7° | 107.7° |
| C3 | N1 | C4 | 110.7° | 117.2° |
| C2 | S | C4 | 89.1° | 90.4° |
| N5 | C14 | C15 | 126.2° | 119.8° |
| N5 | C14 | N4 | 125.4° | 132.9° |
| C16 | C15 | C14 | 117.2° | 119.7° |
| C16 | C15 | C12 | 136.1° | 134.3° |
| C15 | C16 | H8 | 121.1° | 121.0° |
| N1 | C4 | S | 114.8° | 110.5° |
| N1 | C4 | N2 | 124.4° | 124.8° |
| C15 | C14 | N4 | 108.5° | 107.3° |
| C14 | C15 | C12 | 106.6° | 106.1° |
| C14 | N4 | C13 | 108.7° | 110.5° |
| C14 | N4 | H18 | 125.7° | 124.7° |
| S | C4 | N2 | 120.8° | 124.8° |
| C15 | C12 | C13 | 106.1° | 106.3° |
| C15 | C12 | C11 | 129.8° | 126.9° |
| C4 | N2 | C8 | 128.1° | 111.0° |
| C4 | N2 | C5 | 123.3° | 111.0° |
| N4 | C13 | C12 | 110.1° | 109.8° |
| N4 | C13 | H7 | 124.9° | 125.1° |
| C13 | N4 | H18 | 125.6° | 124.7° |
| C10 | N3 | C11 | 122.7° | 120.0° |
| N3 | C10 | C8 | 109.1° | 109.5° |
| N3 | C10 | H5 | 109.6° | 109.4° |
| N3 | C10 | H6 | 109.6° | 109.5° |
| C10 | N3 | H16 | 118.6° | 120.0° |
| N3 | C11 | C12 | 117.4° | 120.0° |
| N3 | C11 | O1 | 121.8° | 120.0° |
| C11 | N3 | H16 | 118.7° | 120.0° |
| C13 | C12 | C11 | 124.1° | 126.8° |
| C12 | C13 | H7 | 124.9° | 125.1° |
| C12 | C11 | O1 | 120.8° | 120.0° |
| C10 | C8 | N2 | 121.2° | 118.0° |
| C10 | C8 | C7 | 122.1° | 119.9° |
| C10 | C8 | C9 | 125.9° | 119.2° |
| C8 | C10 | H5 | 109.6° | 109.5° |
| C8 | C10 | H6 | 109.6° | 109.4° |
| C8 | N2 | C5 | 108.5° | 101.0° |
| N2 | C8 | C7 | 92.7° | 103.5° |
| N2 | C8 | C9 | 98.9° | 108.3° |
| N2 | C5 | C6 | 93.2° | 99.2° |
| N2 | C5 | H14 | 113.4° | 111.4° |
| N2 | C5 | H15 | 113.4° | 111.4° |
| C7 | C8 | C9 | 87.0° | 81.7° |
| C8 | C7 | C6 | 82.5° | 82.0° |
| C8 | C7 | H1 | 115.7° | 114.4° |
| C8 | C7 | H2 | 115.7° | 114.5° |
| C8 | C9 | C6 | 82.4° | 81.5° |
| C8 | C9 | H3 | 115.7° | 114.5° |
| C8 | C9 | H4 | 115.8° | 114.5° |
| C5 | C6 | C7 | 103.5° | 101.9° |
| C5 | C6 | C9 | 101.9° | 106.5° |
| C5 | C6 | H13 | 119.4° | 118.9° |
| C6 | C5 | H14 | 113.4° | 111.4° |
| C6 | C5 | H15 | 113.4° | 111.5° |
| C7 | C6 | C9 | 88.0° | 81.5° |
| C6 | C7 | H1 | 115.8° | 114.4° |
| C6 | C7 | H2 | 115.7° | 114.4° |
| C7 | C6 | H13 | 119.2° | 121.0° |
| C6 | C9 | H3 | 115.7° | 114.6° |
| C6 | C9 | H4 | 115.7° | 114.5° |
| C9 | C6 | H13 | 119.2° | 120.2° |
| H1 | C7 | H2 | 109.4° | 113.5° |
| H3 | C9 | H4 | 109.5° | 113.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.4° | 111.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C19 | F2 | F1 | 113.1° | 120.0° |
| F | C19 | F2 | C3 | 123.4° | 120.0° |
| F | C19 | F1 | C3 | 123.2° | 120.0° |
| F | C19 | C3 | C2 | 22.7° | 57.3° |
| F | C19 | C3 | N1 | 159.5° | 122.7° |
| C | N | C1 | O | 2.5° | 0.3° |
| C | N | C1 | H9 | 180.0° | 180.0° |
| C | N | C1 | C2 | 178.7° | 180.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.1° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| O | C1 | N | C2 | 178.7° | 179.7° |
| O | C1 | C2 | C3 | 50.3° | 5.7° |
| O | C1 | C2 | S | 129.2° | 174.0° |
| O | C1 | N | H9 | 177.5° | 179.7° |
| CL | C17 | C18 | C16 | 179.8° | 180.0° |
| CL | C17 | C18 | N5 | 179.8° | 180.0° |
| CL | C17 | C16 | C15 | 179.8° | 180.0° |
| CL | C17 | C16 | H8 | 0.2° | 0.0° |
| CL | C17 | C18 | H17 | 0.2° | 0.0° |
| F2 | C19 | F1 | C3 | 123.0° | 120.0° |
| F2 | C19 | C3 | C2 | 97.7° | 177.3° |
| F2 | C19 | C3 | N1 | 80.1° | 2.7° |
| F1 | C19 | C3 | C2 | 142.2° | 62.7° |
| F1 | C19 | C3 | N1 | 40.0° | 117.3° |
| C19 | C3 | C2 | C1 | 0.1° | 0.0° |
| C19 | C3 | C2 | N1 | 177.8° | 180.0° |
| C19 | C3 | C2 | S | 179.7° | 179.7° |
| C19 | C3 | N1 | C4 | 179.6° | 180.0° |
| N | C1 | C2 | C3 | 128.4° | 174.0° |
| N | C1 | C2 | S | 52.0° | 6.3° |
| C1 | N | C | H10 | 180.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 60.0° |
| C1 | N | C | H12 | 60.0° | 180.0° |
| C1 | C2 | C3 | S | 179.6° | 179.7° |
| C1 | C2 | C3 | N1 | 177.7° | 180.0° |
| C1 | C2 | S | C4 | 178.4° | 179.9° |
| C2 | C1 | N | H9 | 1.3° | 0.0° |
| C17 | C18 | N5 | H17 | 180.0° | 180.0° |
| C17 | C18 | N5 | C14 | 0.3° | 0.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H8 | 179.5° | 179.9° |
| N5 | C18 | C17 | C16 | 0.4° | 0.0° |
| C18 | N5 | C14 | C15 | 1.0° | 0.0° |
| C18 | N5 | C14 | N4 | 179.9° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | C12 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 179.6° | 180.0° |
| C2 | C3 | N1 | C4 | 1.6° | 0.1° |
| C3 | C2 | S | C4 | 1.2° | 0.4° |
| N1 | C3 | C2 | S | 1.9° | 0.3° |
| C3 | N1 | C4 | S | 0.5° | 0.2° |
| C3 | N1 | C4 | N2 | 179.1° | 180.0° |
| C2 | S | C4 | N1 | 0.4° | 0.4° |
| C2 | S | C4 | N2 | 179.9° | 179.9° |
| N5 | C14 | C15 | C16 | 0.9° | 0.0° |
| N5 | C14 | C15 | N4 | 179.0° | 180.0° |
| N5 | C14 | C15 | C12 | 179.2° | 179.8° |
| N5 | C14 | N4 | C13 | 179.1° | 179.6° |
| C14 | N5 | C18 | H17 | 179.7° | 180.0° |
| N5 | C14 | N4 | H18 | 0.9° | 0.0° |
| C16 | C15 | C14 | C12 | 179.9° | 179.8° |
| C16 | C15 | C14 | N4 | 179.9° | 180.0° |
| C16 | C15 | C12 | C13 | 180.0° | 179.7° |
| C16 | C15 | C12 | C11 | 1.5° | 0.0° |
| N1 | C4 | S | N2 | 179.7° | 179.8° |
| N1 | C4 | N2 | C8 | 1.6° | 171.1° |
| N1 | C4 | N2 | C5 | 178.9° | 77.4° |
| C15 | C14 | N4 | C13 | 0.1° | 0.4° |
| C14 | C15 | C12 | C13 | 0.1° | 0.0° |
| C14 | C15 | C12 | C11 | 178.3° | 179.7° |
| C14 | C15 | C16 | H8 | 179.9° | 179.9° |
| C15 | C14 | N4 | H18 | 179.9° | 180.0° |
| N4 | C14 | C15 | C12 | 0.1° | 0.2° |
| C14 | N4 | C13 | H18 | 180.0° | 179.6° |
| C14 | N4 | C13 | C12 | 0.0° | 0.4° |
| C14 | N4 | C13 | H7 | 180.0° | 179.5° |
| S | C4 | N2 | C8 | 178.7° | 9.1° |
| S | C4 | N2 | C5 | 1.4° | 102.4° |
| C15 | C12 | C13 | N4 | 0.1° | 0.2° |
| C15 | C12 | C11 | N3 | 11.5° | 175.1° |
| C15 | C12 | C13 | C11 | 178.6° | 179.7° |
| C15 | C12 | C11 | O1 | 167.3° | 4.9° |
| C15 | C12 | C13 | H7 | 179.9° | 179.7° |
| C12 | C15 | C16 | H8 | 0.0° | 0.3° |
| C4 | N2 | C8 | C10 | 4.8° | 63.1° |
| C4 | N2 | C8 | C5 | 177.6° | 117.8° |
| C4 | N2 | C8 | C7 | 125.8° | 161.8° |
| C4 | N2 | C8 | C9 | 146.8° | 76.3° |
| C4 | N2 | C5 | C6 | 169.4° | 117.9° |
| C4 | N2 | C5 | H14 | 52.2° | 124.6° |
| C4 | N2 | C5 | H15 | 73.4° | 0.4° |
| N4 | C13 | C12 | H7 | 180.0° | 179.9° |
| N4 | C13 | C12 | C11 | 178.5° | 180.0° |
| C10 | N3 | C11 | H16 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 175.9° | 175.3° |
| N3 | C10 | C8 | H5 | 119.9° | 120.0° |
| N3 | C10 | C8 | H6 | 119.9° | 120.0° |
| N3 | C10 | C8 | N2 | 71.8° | 64.3° |
| C10 | N3 | C11 | O1 | 2.9° | 4.8° |
| N3 | C10 | C8 | C7 | 171.8° | 63.3° |
| N3 | C10 | C8 | C9 | 59.6° | 160.8° |
| N3 | C10 | H5 | H6 | 120.2° | 120.1° |
| N3 | C11 | C12 | C13 | 170.3° | 5.2° |
| N3 | C11 | C12 | O1 | 178.8° | 180.0° |
| C11 | N3 | C10 | C8 | 80.9° | 175.0° |
| C11 | N3 | C10 | H5 | 39.0° | 55.0° |
| C11 | N3 | C10 | H6 | 159.2° | 65.1° |
| C13 | C12 | C11 | O1 | 10.9° | 174.8° |
| C12 | C13 | N4 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | H7 | 1.5° | 0.0° |
| C12 | C11 | N3 | H16 | 4.1° | 4.8° |
| C10 | C8 | N2 | C7 | 130.6° | 135.1° |
| C10 | C8 | N2 | C9 | 142.1° | 139.3° |
| C10 | C8 | N2 | C5 | 177.7° | 179.2° |
| C10 | C8 | C7 | C9 | 131.3° | 119.0° |
| C10 | C8 | C7 | C6 | 164.1° | 160.8° |
| C10 | C8 | C9 | C6 | 161.0° | 161.3° |
| C10 | C8 | C7 | H1 | 49.0° | 47.5° |
| C10 | C8 | C7 | H2 | 80.9° | 85.9° |
| C10 | C8 | C9 | H3 | 84.0° | 85.5° |
| C10 | C8 | C9 | H4 | 46.0° | 48.1° |
| C8 | C10 | H5 | H6 | 120.2° | 120.0° |
| C8 | C10 | N3 | H16 | 99.1° | 5.1° |
| N2 | C8 | C7 | C9 | 98.8° | 106.9° |
| C8 | N2 | C5 | C6 | 8.3° | 0.2° |
| N2 | C8 | C7 | C6 | 66.0° | 65.2° |
| N2 | C8 | C9 | C6 | 59.4° | 59.9° |
| N2 | C8 | C7 | H1 | 179.0° | 178.4° |
| N2 | C8 | C7 | H2 | 49.0° | 48.1° |
| N2 | C8 | C9 | H3 | 55.5° | 53.3° |
| N2 | C8 | C9 | H4 | 174.4° | 173.1° |
| N2 | C8 | C10 | H5 | 168.3° | 175.7° |
| N2 | C8 | C10 | H6 | 48.1° | 55.7° |
| C8 | N2 | C5 | H14 | 125.5° | 117.6° |
| C8 | N2 | C5 | H15 | 108.9° | 117.3° |
| C5 | N2 | C8 | C7 | 51.8° | 44.1° |
| C5 | N2 | C8 | C9 | 35.6° | 41.5° |
| N2 | C5 | C6 | H14 | 117.2° | 117.5° |
| N2 | C5 | C6 | H15 | 117.2° | 117.5° |
| N2 | C5 | C6 | C7 | 39.2° | 43.3° |
| N2 | C5 | C6 | C9 | 51.6° | 41.2° |
| N2 | C5 | C6 | H13 | 174.6° | 179.1° |
| N2 | C5 | H14 | H15 | 127.7° | 125.1° |
| O1 | C11 | N3 | H16 | 177.1° | 175.2° |
| C8 | C7 | C6 | C5 | 68.6° | 63.4° |
| C8 | C7 | C6 | H1 | 115.0° | 113.3° |
| C8 | C7 | C6 | H2 | 115.0° | 113.4° |
| C7 | C8 | C9 | C6 | 32.8° | 41.6° |
| C8 | C7 | H1 | H2 | 132.9° | 134.0° |
| C7 | C8 | C9 | H3 | 147.8° | 154.8° |
| C7 | C8 | C9 | H4 | 82.2° | 71.6° |
| C7 | C8 | C10 | H5 | 51.9° | 56.6° |
| C7 | C8 | C10 | H6 | 68.2° | 176.6° |
| C8 | C7 | C6 | H13 | 155.9° | 161.9° |
| C8 | C9 | C6 | C5 | 70.4° | 58.4° |
| C8 | C9 | C6 | H3 | 115.0° | 113.1° |
| C8 | C9 | C6 | H4 | 115.0° | 113.1° |
| C9 | C8 | C7 | H1 | 82.3° | 71.5° |
| C9 | C8 | C7 | H2 | 147.8° | 155.1° |
| C8 | C9 | H3 | H4 | 133.0° | 134.1° |
| C9 | C8 | C10 | H5 | 60.3° | 40.9° |
| C9 | C8 | C10 | H6 | 179.6° | 79.1° |
| C8 | C9 | C6 | H13 | 155.8° | 162.5° |
| C5 | C6 | C7 | C9 | 101.8° | 105.2° |
| C5 | C6 | C7 | H13 | 135.5° | 134.6° |
| C5 | C6 | C9 | H13 | 133.9° | 139.0° |
| C5 | C6 | C7 | H1 | 176.4° | 176.7° |
| C5 | C6 | C7 | H2 | 46.3° | 49.9° |
| C5 | C6 | C9 | H3 | 44.6° | 54.7° |
| C5 | C6 | C9 | H4 | 174.6° | 171.5° |
| C6 | C5 | H14 | H15 | 127.7° | 125.1° |
| C7 | C6 | C9 | H13 | 122.7° | 121.0° |
| C6 | C7 | H1 | H2 | 133.0° | 133.8° |
| C7 | C6 | C9 | H3 | 148.0° | 154.7° |
| C7 | C6 | C9 | H4 | 81.9° | 71.6° |
| C7 | C6 | C5 | H14 | 78.0° | 74.2° |
| C7 | C6 | C5 | H15 | 156.4° | 160.8° |
| C9 | C6 | C7 | H1 | 81.9° | 71.6° |
| C9 | C6 | C7 | H2 | 148.1° | 155.1° |
| C6 | C9 | H3 | H4 | 133.0° | 134.2° |
| C9 | C6 | C5 | H14 | 168.8° | 158.7° |
| C9 | C6 | C5 | H15 | 65.6° | 76.2° |
| H1 | C7 | C6 | H13 | 40.9° | 48.6° |
| H2 | C7 | C6 | H13 | 89.1° | 84.7° |
| H3 | C9 | C6 | H13 | 89.3° | 84.3° |
| H4 | C9 | C6 | H13 | 40.8° | 49.4° |
| H5 | C10 | N3 | H16 | 141.0° | 125.1° |
| H6 | C10 | N3 | H16 | 20.9° | 114.9° |
| H7 | C13 | N4 | H18 | 0.0° | 0.1° |
| H9 | N | C | H10 | 0.0° | 120.0° |
| H9 | N | C | H11 | 120.0° | 120.1° |
| H9 | N | C | H12 | 120.0° | 0.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C6 | C5 | H14 | 57.4° | 61.7° |
| H13 | C6 | C5 | H15 | 68.2° | 63.4° |
