S7X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.73Å | |
| N5 | C10 | sing | 1.35Å | 1.34Å | |
| O3 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.47Å | 1.46Å | |
| F1 | C2 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C11 | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.36Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C7 | doub | 1.21Å | 1.25Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| N3 | C8 | sing | 1.47Å | 1.45Å | |
| N3 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | C19 | sing | 1.54Å | 1.54Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C17 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.55Å | 1.49Å | |
| C5 | O1 | doub | 1.21Å | 1.24Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.55Å | 1.52Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.1° | 120.0° |
| CL1 | C1 | C22 | 120.5° | 120.0° |
| N5 | C10 | O3 | 125.1° | 120.0° |
| N5 | C10 | C9 | 116.1° | 120.0° |
| C10 | N5 | H9 | 120.0° | 120.0° |
| C10 | N5 | H10 | 120.0° | 120.0° |
| O3 | C10 | C9 | 118.8° | 120.0° |
| C10 | C9 | N4 | 121.7° | 126.8° |
| C10 | C9 | C11 | 127.3° | 126.8° |
| F1 | C2 | C1 | 119.0° | 120.0° |
| F1 | C2 | C3 | 120.5° | 120.1° |
| C2 | C1 | C22 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C1 | C22 | C21 | 120.2° | 120.0° |
| C1 | C22 | H21 | 119.9° | 120.1° |
| N4 | C9 | C11 | 111.0° | 106.4° |
| C9 | N4 | N3 | 106.4° | 112.0° |
| C9 | C11 | C16 | 136.0° | 135.5° |
| C9 | C11 | C12 | 104.6° | 104.3° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C2 | C3 | C20 | 118.3° | 120.0° |
| N4 | N3 | C8 | 120.9° | 124.3° |
| N4 | N3 | C12 | 111.2° | 111.3° |
| C22 | C21 | C20 | 120.2° | 120.1° |
| C22 | C21 | H20 | 119.9° | 119.9° |
| C21 | C22 | H21 | 119.9° | 119.9° |
| O2 | C7 | C8 | 122.1° | 120.0° |
| O2 | C7 | N2 | 121.5° | 120.0° |
| C16 | C11 | C12 | 119.4° | 120.1° |
| C11 | C16 | C15 | 118.5° | 119.6° |
| C11 | C16 | H12 | 120.8° | 120.1° |
| C11 | C12 | N3 | 106.7° | 106.1° |
| C11 | C12 | C13 | 122.1° | 119.2° |
| C4 | N1 | C5 | 121.3° | 120.0° |
| N1 | C4 | C3 | 114.2° | 109.5° |
| N1 | C4 | H3 | 108.3° | 109.5° |
| N1 | C4 | H4 | 108.3° | 109.4° |
| C4 | N1 | H6 | 119.4° | 120.0° |
| N1 | C5 | C6 | 115.7° | 120.0° |
| N1 | C5 | O1 | 123.5° | 120.0° |
| C5 | N1 | H6 | 119.3° | 120.0° |
| C8 | N3 | C12 | 127.8° | 124.4° |
| N3 | C8 | C7 | 114.4° | 109.5° |
| N3 | C8 | H7 | 108.2° | 109.4° |
| N3 | C8 | H8 | 108.2° | 109.5° |
| N3 | C12 | C13 | 131.1° | 134.7° |
| C16 | C15 | C14 | 121.7° | 120.6° |
| C16 | C15 | H2 | 119.2° | 119.7° |
| C15 | C16 | H12 | 120.8° | 120.2° |
| N2 | C6 | C19 | 103.2° | 107.3° |
| N2 | C6 | C5 | 111.2° | 109.9° |
| C6 | N2 | C7 | 122.9° | 125.6° |
| C6 | N2 | C17 | 111.3° | 108.7° |
| N2 | C6 | H5 | 110.6° | 109.9° |
| C19 | C6 | C5 | 112.5° | 109.8° |
| C6 | C19 | C18 | 104.4° | 102.9° |
| C19 | C6 | H5 | 109.5° | 109.8° |
| C6 | C19 | H17 | 110.7° | 110.7° |
| C6 | C19 | H18 | 110.7° | 110.8° |
| C6 | C5 | O1 | 120.9° | 119.9° |
| C5 | C6 | H5 | 109.6° | 110.0° |
| C4 | C3 | C20 | 119.6° | 120.0° |
| C3 | C4 | H3 | 108.3° | 109.4° |
| C3 | C4 | H4 | 108.3° | 109.4° |
| C3 | C20 | C21 | 120.5° | 120.0° |
| C3 | C20 | H19 | 119.7° | 120.0° |
| C8 | C7 | N2 | 116.3° | 120.0° |
| C7 | C8 | H7 | 108.3° | 109.5° |
| C7 | C8 | H8 | 108.2° | 109.5° |
| C7 | N2 | C17 | 125.7° | 125.6° |
| N2 | C17 | C18 | 100.7° | 104.8° |
| N2 | C17 | H13 | 111.6° | 110.4° |
| N2 | C17 | H14 | 111.6° | 110.4° |
| C12 | C13 | C14 | 116.9° | 119.7° |
| C12 | C13 | H1 | 121.6° | 120.1° |
| C19 | C18 | C17 | 102.8° | 101.6° |
| C19 | C18 | H15 | 111.1° | 111.0° |
| C19 | C18 | H16 | 111.1° | 111.0° |
| C18 | C19 | H17 | 110.7° | 110.7° |
| C18 | C19 | H18 | 110.7° | 110.7° |
| C21 | C20 | H19 | 119.7° | 120.0° |
| C20 | C21 | H20 | 119.9° | 120.0° |
| C18 | C17 | H13 | 111.6° | 110.4° |
| C18 | C17 | H14 | 111.6° | 110.5° |
| C17 | C18 | H15 | 111.1° | 111.0° |
| C17 | C18 | H16 | 111.1° | 111.0° |
| C15 | C14 | C13 | 121.5° | 120.7° |
| C14 | C15 | H2 | 119.2° | 119.7° |
| C15 | C14 | H11 | 119.3° | 119.6° |
| C14 | C13 | H1 | 121.6° | 120.2° |
| C13 | C14 | H11 | 119.3° | 119.6° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H9 | N5 | H10 | 120.0° | 120.0° |
| H13 | C17 | H14 | 109.5° | 110.4° |
| H15 | C18 | H16 | 109.4° | 110.8° |
| H17 | C19 | H18 | 109.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | F1 | 3.2° | 0.3° |
| CL1 | C1 | C2 | C22 | 176.2° | 180.0° |
| CL1 | C1 | C2 | C3 | 177.7° | 180.0° |
| CL1 | C1 | C22 | C21 | 178.4° | 180.0° |
| CL1 | C1 | C22 | H21 | 1.6° | 0.0° |
| N5 | C10 | O3 | C9 | 177.4° | 179.9° |
| N5 | C10 | C9 | N4 | 15.5° | 0.0° |
| N5 | C10 | C9 | C11 | 163.9° | 180.0° |
| C10 | N5 | H9 | H10 | 180.0° | 180.0° |
| O3 | C10 | C9 | N4 | 166.8° | 180.0° |
| O3 | C10 | C9 | C11 | 13.7° | 0.0° |
| O3 | C10 | N5 | H9 | 0.0° | 180.0° |
| O3 | C10 | N5 | H10 | 180.0° | 0.1° |
| C10 | C9 | N4 | C11 | 179.5° | 180.0° |
| C10 | C9 | N4 | N3 | 178.7° | 180.0° |
| C10 | C9 | C11 | C16 | 1.2° | 0.7° |
| C10 | C9 | C11 | C12 | 179.4° | 180.0° |
| C9 | C10 | N5 | H9 | 177.5° | 0.0° |
| C9 | C10 | N5 | H10 | 2.5° | 180.0° |
| F1 | C2 | C1 | C3 | 179.1° | 179.7° |
| F1 | C2 | C1 | C22 | 179.4° | 179.7° |
| F1 | C2 | C3 | C4 | 2.9° | 0.3° |
| F1 | C2 | C3 | C20 | 178.1° | 179.7° |
| C2 | C1 | C22 | C21 | 2.3° | 0.0° |
| C1 | C2 | C3 | C4 | 176.1° | 180.0° |
| C1 | C2 | C3 | C20 | 0.9° | 0.0° |
| C2 | C1 | C22 | H21 | 177.7° | 180.0° |
| C22 | C1 | C2 | C3 | 1.5° | 0.0° |
| C1 | C22 | C21 | H21 | 180.0° | 180.0° |
| C1 | C22 | C21 | C20 | 0.7° | 0.1° |
| C1 | C22 | C21 | H20 | 179.3° | 180.0° |
| N4 | C9 | C11 | C16 | 178.3° | 179.3° |
| N4 | C9 | C11 | C12 | 0.1° | 0.0° |
| C9 | N4 | N3 | C8 | 179.0° | 179.9° |
| C9 | N4 | N3 | C12 | 3.1° | 0.1° |
| C11 | C9 | N4 | N3 | 1.8° | 0.0° |
| C9 | C11 | C16 | C12 | 178.0° | 179.2° |
| C9 | C11 | C12 | N3 | 1.9° | 0.0° |
| C9 | C11 | C16 | C15 | 179.7° | 180.0° |
| C9 | C11 | C12 | C13 | 179.3° | 180.0° |
| C9 | C11 | C16 | H12 | 0.3° | 0.0° |
| C2 | C3 | C4 | N1 | 61.4° | 80.0° |
| C2 | C3 | C4 | C20 | 175.1° | 180.0° |
| C2 | C3 | C20 | C21 | 2.6° | 0.0° |
| C2 | C3 | C4 | H3 | 59.3° | 160.0° |
| C2 | C3 | C4 | H4 | 177.9° | 39.9° |
| C2 | C3 | C20 | H19 | 177.4° | 180.0° |
| N4 | N3 | C12 | C11 | 3.2° | 0.0° |
| N4 | N3 | C8 | C12 | 175.2° | 179.9° |
| N4 | N3 | C8 | C7 | 104.0° | 89.9° |
| N4 | N3 | C12 | C13 | 178.3° | 180.0° |
| N4 | N3 | C8 | H7 | 16.7° | 150.0° |
| N4 | N3 | C8 | H8 | 135.2° | 30.1° |
| C22 | C21 | C20 | C3 | 1.8° | 0.1° |
| C22 | C21 | C20 | H20 | 180.0° | 179.9° |
| C22 | C21 | C20 | H19 | 178.1° | 180.0° |
| O2 | C7 | C8 | N3 | 1.5° | 0.1° |
| O2 | C7 | N2 | C6 | 8.5° | 0.0° |
| O2 | C7 | C8 | N2 | 177.1° | 180.0° |
| O2 | C7 | N2 | C17 | 175.8° | 180.0° |
| O2 | C7 | C8 | H7 | 122.2° | 120.0° |
| O2 | C7 | C8 | H8 | 119.2° | 120.0° |
| C16 | C11 | C12 | N3 | 179.5° | 179.4° |
| C11 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 0.7° | 0.5° |
| C11 | C16 | C15 | C14 | 1.5° | 0.5° |
| C11 | C16 | C15 | H2 | 178.5° | 179.5° |
| C11 | C12 | N3 | C8 | 178.7° | 179.9° |
| C11 | C12 | N3 | C13 | 178.6° | 179.9° |
| C12 | C11 | C16 | C15 | 2.3° | 0.8° |
| C11 | C12 | C13 | C14 | 1.5° | 0.0° |
| C11 | C12 | C13 | H1 | 178.5° | 179.7° |
| C12 | C11 | C16 | H12 | 177.7° | 179.3° |
| C4 | N1 | C5 | H6 | 180.0° | 179.9° |
| C4 | N1 | C5 | C6 | 167.1° | 179.9° |
| N1 | C4 | C3 | H3 | 120.7° | 120.0° |
| N1 | C4 | C3 | H4 | 120.7° | 119.9° |
| N1 | C4 | C3 | C20 | 123.4° | 100.0° |
| C4 | N1 | C5 | O1 | 12.6° | 0.0° |
| N1 | C4 | H3 | H4 | 117.8° | 120.0° |
| N1 | C5 | C6 | N2 | 157.6° | 180.0° |
| N1 | C5 | C6 | C19 | 87.2° | 62.2° |
| N1 | C5 | C6 | O1 | 179.7° | 180.0° |
| C5 | N1 | C4 | C3 | 97.4° | 180.0° |
| C5 | N1 | C4 | H3 | 142.0° | 60.0° |
| C5 | N1 | C4 | H4 | 23.4° | 60.1° |
| N1 | C5 | C6 | H5 | 34.9° | 58.8° |
| N3 | C8 | C7 | H7 | 120.7° | 120.0° |
| N3 | C8 | C7 | H8 | 120.7° | 120.0° |
| N3 | C8 | C7 | N2 | 175.6° | 180.0° |
| C8 | N3 | C12 | C13 | 2.7° | 0.1° |
| N3 | C8 | H7 | H8 | 117.7° | 119.9° |
| C12 | N3 | C8 | C7 | 80.8° | 89.9° |
| N3 | C12 | C13 | C14 | 176.9° | 179.9° |
| N3 | C12 | C13 | H1 | 3.1° | 0.3° |
| C12 | N3 | C8 | H7 | 158.4° | 30.1° |
| C12 | N3 | C8 | H8 | 39.9° | 150.0° |
| C16 | C15 | C14 | H2 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.8° | 0.0° |
| C16 | C15 | C14 | H11 | 179.2° | 180.0° |
| N2 | C6 | C19 | C5 | 120.0° | 119.5° |
| N2 | C6 | C19 | H5 | 117.8° | 119.4° |
| N2 | C6 | C5 | H5 | 122.6° | 121.2° |
| C6 | N2 | C7 | C8 | 168.6° | 180.0° |
| C6 | N2 | C7 | C17 | 175.8° | 180.0° |
| N2 | C6 | C19 | C18 | 22.0° | 22.2° |
| N2 | C6 | C5 | O1 | 22.7° | 0.0° |
| C6 | N2 | C17 | C18 | 27.7° | 24.1° |
| C6 | N2 | C17 | H13 | 146.3° | 142.9° |
| C6 | N2 | C17 | H14 | 90.9° | 94.8° |
| N2 | C6 | C19 | H17 | 97.2° | 96.1° |
| N2 | C6 | C19 | H18 | 141.2° | 140.5° |
| C19 | C6 | C5 | H5 | 122.1° | 121.0° |
| C19 | C6 | N2 | C7 | 172.2° | 178.9° |
| C19 | C6 | N2 | C17 | 4.1° | 1.1° |
| C6 | C19 | C18 | H17 | 119.2° | 118.4° |
| C6 | C19 | C18 | H18 | 119.2° | 118.4° |
| C19 | C6 | C5 | O1 | 92.5° | 117.9° |
| C6 | C19 | C18 | C17 | 39.1° | 35.5° |
| C6 | C19 | C18 | H15 | 158.1° | 82.7° |
| C6 | C19 | C18 | H16 | 79.8° | 153.6° |
| C6 | C19 | H17 | H18 | 122.3° | 123.3° |
| C5 | C6 | N2 | C7 | 67.0° | 61.7° |
| C5 | C6 | N2 | C17 | 116.7° | 118.3° |
| C5 | C6 | C19 | C18 | 142.0° | 141.6° |
| C6 | C5 | N1 | H6 | 13.0° | 0.0° |
| C5 | C6 | C19 | H17 | 22.8° | 23.3° |
| C5 | C6 | C19 | H18 | 98.8° | 100.0° |
| C4 | C3 | C20 | C21 | 177.9° | 180.0° |
| C3 | C4 | H3 | H4 | 117.9° | 120.0° |
| C3 | C4 | N1 | H6 | 82.6° | 0.1° |
| C4 | C3 | C20 | H19 | 2.1° | 0.0° |
| C3 | C20 | C21 | H19 | 180.0° | 180.0° |
| C20 | C3 | C4 | H3 | 115.9° | 20.0° |
| C20 | C3 | C4 | H4 | 2.7° | 140.1° |
| C3 | C20 | C21 | H20 | 178.2° | 180.0° |
| C8 | C7 | N2 | C17 | 7.1° | 0.0° |
| C7 | C8 | H7 | H8 | 117.8° | 120.1° |
| C7 | N2 | C17 | C18 | 148.5° | 155.9° |
| C7 | N2 | C6 | H5 | 55.1° | 59.6° |
| N2 | C7 | C8 | H7 | 54.8° | 60.0° |
| N2 | C7 | C8 | H8 | 63.7° | 60.0° |
| C7 | N2 | C17 | H13 | 29.9° | 37.1° |
| C7 | N2 | C17 | H14 | 93.0° | 85.2° |
| N2 | C17 | C18 | C19 | 40.4° | 37.0° |
| N2 | C17 | C18 | H13 | 118.6° | 118.8° |
| N2 | C17 | C18 | H14 | 118.6° | 118.9° |
| C17 | N2 | C6 | H5 | 121.2° | 120.4° |
| N2 | C17 | H13 | H14 | 124.1° | 122.3° |
| N2 | C17 | C18 | H15 | 159.3° | 81.1° |
| N2 | C17 | C18 | H16 | 78.5° | 155.1° |
| C12 | C13 | C14 | C15 | 2.3° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | H11 | 177.7° | 179.7° |
| C19 | C18 | C17 | H15 | 118.9° | 118.1° |
| C19 | C18 | C17 | H16 | 118.9° | 118.1° |
| C18 | C19 | C6 | H5 | 95.9° | 97.3° |
| C19 | C18 | C17 | H13 | 159.0° | 155.8° |
| C19 | C18 | C17 | H14 | 78.2° | 81.9° |
| C19 | C18 | H15 | H16 | 123.1° | 123.9° |
| C18 | C19 | H17 | H18 | 122.3° | 123.2° |
| O1 | C5 | C6 | H5 | 145.4° | 121.1° |
| O1 | C5 | N1 | H6 | 167.4° | 179.9° |
| C20 | C21 | C22 | H21 | 179.3° | 180.0° |
| C18 | C17 | H13 | H14 | 124.1° | 122.4° |
| C17 | C18 | H15 | H16 | 123.1° | 123.9° |
| C17 | C18 | C19 | H17 | 80.1° | 82.9° |
| C17 | C18 | C19 | H18 | 158.4° | 153.9° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H1 | 177.7° | 180.0° |
| C14 | C15 | C16 | H12 | 178.5° | 179.5° |
| C13 | C14 | C15 | H2 | 179.2° | 180.0° |
| H1 | C13 | C14 | H11 | 2.3° | 0.0° |
| H2 | C15 | C14 | H11 | 0.9° | 0.0° |
| H2 | C15 | C16 | H12 | 1.5° | 0.5° |
| H3 | C4 | N1 | H6 | 38.1° | 119.9° |
| H4 | C4 | N1 | H6 | 156.7° | 120.0° |
| H5 | C6 | C19 | H17 | 144.9° | 144.4° |
| H5 | C6 | C19 | H18 | 23.4° | 21.1° |
| H13 | C17 | C18 | H15 | 82.1° | 37.7° |
| H13 | C17 | C18 | H16 | 40.0° | 86.1° |
| H14 | C17 | C18 | H15 | 40.8° | 160.0° |
| H14 | C17 | C18 | H16 | 162.9° | 36.2° |
| H15 | C18 | C19 | H17 | 38.9° | 159.0° |
| H15 | C18 | C19 | H18 | 82.7° | 35.7° |
| H16 | C18 | C19 | H17 | 161.0° | 35.2° |
| H16 | C18 | C19 | H18 | 39.4° | 88.0° |
| H19 | C20 | C21 | H20 | 1.9° | 0.0° |
| H20 | C21 | C22 | H21 | 0.7° | 0.0° |
