U7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C9 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C8 | sing | 1.47Å | 1.49Å | |
| N2 | C12 | sing | 1.37Å | 1.40Å | |
| C8 | C3 | sing | 1.51Å | 1.52Å | |
| C13 | C12 | doub | 1.37Å | 1.41Å | |
| C13 | C14 | sing | 1.40Å | 1.43Å | |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.48Å | 1.46Å | |
| C3 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| N3 | C20 | sing | 1.38Å | 1.39Å | |
| S1 | C4 | sing | 1.76Å | 1.75Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.44Å | |
| C5 | BR1 | sing | 1.89Å | 1.90Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.39Å | |
| C6 | C7 | doub | 1.33Å | 1.32Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | N3 | sing | 1.36Å | 1.39Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 115.0° | 109.5° |
| C10 | C11 | N2 | 111.3° | 109.5° |
| C10 | C11 | H1 | 109.0° | 109.4° |
| C10 | C11 | H2 | 109.0° | 109.5° |
| C11 | C10 | H9 | 108.1° | 109.5° |
| C11 | C10 | H10 | 108.1° | 109.4° |
| C10 | C9 | N1 | 115.5° | 109.5° |
| C10 | C9 | H7 | 107.9° | 109.5° |
| C10 | C9 | H8 | 107.9° | 109.5° |
| C9 | C10 | H9 | 108.1° | 109.5° |
| C9 | C10 | H10 | 108.0° | 109.5° |
| C11 | N2 | C12 | 126.5° | 120.0° |
| N2 | C11 | H1 | 109.0° | 109.5° |
| N2 | C11 | H2 | 109.0° | 109.4° |
| C11 | N2 | H15 | 105.1° | 120.0° |
| C9 | N1 | C8 | 112.7° | 111.0° |
| N1 | C9 | H7 | 108.0° | 109.5° |
| N1 | C9 | H8 | 107.9° | 109.5° |
| C9 | N1 | H13 | 108.7° | 111.1° |
| N1 | C8 | C3 | 113.0° | 109.5° |
| N1 | C8 | H5 | 108.6° | 109.4° |
| N1 | C8 | H6 | 108.6° | 109.4° |
| C8 | N1 | H13 | 108.6° | 111.0° |
| N2 | C12 | C13 | 123.4° | 119.0° |
| C12 | N2 | H15 | 105.1° | 120.1° |
| N2 | C12 | N3 | 117.2° | 119.0° |
| C8 | C3 | S1 | 120.0° | 125.1° |
| C8 | C3 | C2 | 128.4° | 125.1° |
| C3 | C8 | H5 | 108.6° | 109.5° |
| C3 | C8 | H6 | 108.6° | 109.5° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H11 | 119.6° | 120.0° |
| C13 | C12 | N3 | 119.3° | 122.0° |
| C13 | C14 | O1 | 122.2° | 121.0° |
| C13 | C14 | C15 | 117.3° | 118.0° |
| C14 | C13 | H11 | 119.6° | 120.0° |
| O1 | C14 | C15 | 120.5° | 120.9° |
| C14 | C15 | C20 | 120.7° | 118.8° |
| C14 | C15 | C16 | 120.7° | 121.2° |
| S1 | C3 | C2 | 111.6° | 109.8° |
| C3 | S1 | C4 | 92.2° | 91.0° |
| C3 | C2 | C1 | 122.1° | 122.4° |
| C3 | C2 | C5 | 114.5° | 115.1° |
| N3 | C20 | C15 | 119.2° | 119.7° |
| N3 | C20 | C19 | 120.8° | 120.9° |
| C20 | N3 | C12 | 122.7° | 121.5° |
| C20 | N3 | H12 | 118.7° | 119.3° |
| S1 | C4 | C5 | 111.0° | 109.4° |
| S1 | C4 | C6 | 119.3° | 125.2° |
| C20 | C15 | C16 | 118.6° | 120.0° |
| C15 | C20 | C19 | 119.9° | 119.4° |
| C15 | C16 | C17 | 120.7° | 119.6° |
| C15 | C16 | H19 | 119.7° | 120.1° |
| C20 | C19 | C18 | 119.7° | 119.9° |
| C20 | C19 | H22 | 120.2° | 120.0° |
| C1 | C2 | C5 | 123.4° | 122.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C5 | C4 | 110.7° | 114.7° |
| C2 | C5 | BR1 | 121.6° | 122.7° |
| C16 | C17 | C18 | 120.1° | 120.4° |
| C17 | C16 | H19 | 119.6° | 120.2° |
| C16 | C17 | H20 | 120.0° | 119.8° |
| C19 | C18 | C17 | 120.9° | 120.7° |
| C19 | C18 | H21 | 119.6° | 119.7° |
| C18 | C19 | H22 | 120.1° | 120.1° |
| C5 | C4 | C6 | 129.7° | 125.4° |
| C4 | C5 | BR1 | 127.5° | 122.6° |
| C4 | C6 | F1 | 116.2° | 120.0° |
| C4 | C6 | C7 | 127.3° | 120.1° |
| C18 | C17 | H20 | 120.0° | 119.8° |
| C17 | C18 | H21 | 119.6° | 119.7° |
| F1 | C6 | C7 | 116.2° | 120.0° |
| C6 | C7 | H3 | 120.0° | 120.0° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C7 | H4 | 120.0° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.4° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| C12 | N3 | H12 | 118.7° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 120.8° | 120.0° |
| C11 | C10 | C9 | H10 | 120.8° | 119.9° |
| C10 | C11 | N2 | H1 | 120.3° | 120.0° |
| C10 | C11 | N2 | H2 | 120.3° | 120.0° |
| C11 | C10 | C9 | N1 | 155.9° | 180.0° |
| C10 | C11 | N2 | C12 | 176.8° | 180.0° |
| C10 | C11 | H1 | H2 | 119.2° | 120.0° |
| C11 | C10 | C9 | H7 | 83.2° | 60.0° |
| C11 | C10 | C9 | H8 | 35.0° | 60.0° |
| C11 | C10 | H9 | H10 | 117.5° | 119.9° |
| C10 | C11 | N2 | H15 | 60.9° | 0.0° |
| C9 | C10 | C11 | N2 | 71.6° | 180.0° |
| C10 | C9 | N1 | H7 | 120.9° | 120.0° |
| C10 | C9 | N1 | H8 | 120.9° | 120.0° |
| C10 | C9 | N1 | C8 | 179.7° | 180.0° |
| C9 | C10 | C11 | H1 | 48.7° | 60.0° |
| C9 | C10 | C11 | H2 | 168.2° | 60.0° |
| C10 | C9 | H7 | H8 | 117.2° | 120.0° |
| C9 | C10 | H9 | H10 | 117.5° | 120.0° |
| C10 | C9 | N1 | H13 | 59.9° | 56.0° |
| C11 | N2 | C12 | H15 | 122.3° | 180.0° |
| C11 | N2 | C12 | C13 | 7.6° | 179.9° |
| N2 | C11 | H1 | H2 | 119.2° | 120.0° |
| N2 | C11 | C10 | H9 | 49.2° | 59.9° |
| N2 | C11 | C10 | H10 | 167.7° | 60.0° |
| C11 | N2 | C12 | N3 | 170.0° | 0.0° |
| C9 | N1 | C8 | H13 | 120.5° | 124.0° |
| C9 | N1 | C8 | C3 | 93.1° | 180.0° |
| C9 | N1 | C8 | H5 | 146.4° | 60.0° |
| C9 | N1 | C8 | H6 | 27.5° | 60.0° |
| N1 | C9 | H7 | H8 | 117.2° | 120.0° |
| N1 | C9 | C10 | H9 | 35.1° | 60.0° |
| N1 | C9 | C10 | H10 | 83.3° | 60.0° |
| N1 | C8 | C3 | H5 | 120.5° | 120.0° |
| N1 | C8 | C3 | H6 | 120.5° | 120.0° |
| N1 | C8 | C3 | S1 | 73.2° | 90.0° |
| N1 | C8 | C3 | C2 | 107.8° | 90.3° |
| N1 | C8 | H5 | H6 | 118.4° | 119.9° |
| C8 | N1 | C9 | H7 | 58.8° | 60.0° |
| C8 | N1 | C9 | H8 | 59.5° | 60.0° |
| N2 | C12 | C13 | N3 | 177.6° | 180.0° |
| N2 | C12 | C13 | C14 | 179.4° | 180.0° |
| N2 | C12 | N3 | C20 | 179.8° | 180.0° |
| C12 | N2 | C11 | H1 | 56.5° | 60.0° |
| C12 | N2 | C11 | H2 | 62.9° | 60.0° |
| N2 | C12 | C13 | H11 | 0.6° | 0.1° |
| N2 | C12 | N3 | H12 | 0.2° | 0.1° |
| C8 | C3 | S1 | C2 | 179.2° | 179.7° |
| C8 | C3 | S1 | C4 | 179.1° | 180.0° |
| C8 | C3 | C2 | C1 | 1.0° | 0.3° |
| C8 | C3 | C2 | C5 | 178.8° | 179.9° |
| C3 | C8 | H5 | H6 | 118.4° | 120.0° |
| C3 | C8 | N1 | H13 | 27.4° | 56.0° |
| C12 | C13 | C14 | H11 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 179.2° | 179.8° |
| C12 | C13 | C14 | C15 | 1.9° | 0.1° |
| C13 | C12 | N3 | C20 | 2.1° | 0.0° |
| C13 | C12 | N2 | H15 | 129.9° | 0.0° |
| C13 | C12 | N3 | H12 | 178.0° | 180.0° |
| C13 | C14 | O1 | C15 | 178.9° | 179.8° |
| C13 | C14 | C15 | C20 | 0.2° | 0.1° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C13 | C12 | N3 | 3.0° | 0.1° |
| O1 | C14 | C15 | C20 | 178.8° | 179.8° |
| O1 | C14 | C15 | C16 | 1.4° | 0.2° |
| O1 | C14 | C13 | H11 | 0.8° | 0.1° |
| C14 | C15 | C20 | N3 | 1.1° | 0.1° |
| C14 | C15 | C20 | C16 | 179.8° | 179.9° |
| C14 | C15 | C20 | C19 | 179.5° | 179.9° |
| C14 | C15 | C16 | C17 | 176.8° | 179.9° |
| C15 | C14 | C13 | H11 | 178.2° | 180.0° |
| C14 | C15 | C16 | H19 | 3.2° | 0.1° |
| S1 | C3 | C2 | C1 | 178.0° | 180.0° |
| S1 | C3 | C2 | C5 | 0.3° | 0.2° |
| C3 | S1 | C4 | C5 | 0.2° | 0.3° |
| C3 | S1 | C4 | C6 | 177.7° | 180.0° |
| S1 | C3 | C8 | H5 | 47.3° | 150.0° |
| S1 | C3 | C8 | H6 | 166.3° | 30.0° |
| C2 | C3 | S1 | C4 | 0.0° | 0.3° |
| C3 | C2 | C1 | C5 | 177.5° | 179.8° |
| C3 | C2 | C5 | C4 | 0.5° | 0.1° |
| C3 | C2 | C5 | BR1 | 176.3° | 180.0° |
| C2 | C3 | C8 | H5 | 131.7° | 29.7° |
| C2 | C3 | C8 | H6 | 12.7° | 149.7° |
| C3 | C2 | C1 | H16 | 91.2° | 90.0° |
| C3 | C2 | C1 | H17 | 148.8° | 150.0° |
| C3 | C2 | C1 | H18 | 28.8° | 30.0° |
| N3 | C20 | C15 | C19 | 178.5° | 180.0° |
| N3 | C20 | C15 | C16 | 178.8° | 180.0° |
| N3 | C20 | C19 | C18 | 175.0° | 180.0° |
| N3 | C20 | C19 | H22 | 5.0° | 0.1° |
| C20 | N3 | C12 | H12 | 180.0° | 179.9° |
| S1 | C4 | C5 | C2 | 0.4° | 0.3° |
| S1 | C4 | C5 | C6 | 177.2° | 179.7° |
| S1 | C4 | C5 | BR1 | 175.9° | 179.7° |
| S1 | C4 | C6 | F1 | 13.2° | 179.7° |
| S1 | C4 | C6 | C7 | 172.7° | 0.3° |
| C20 | C15 | C16 | C17 | 3.0° | 0.0° |
| C15 | C20 | C19 | C18 | 3.5° | 0.0° |
| C20 | C15 | C16 | H19 | 176.9° | 180.0° |
| C15 | C20 | C19 | H22 | 176.5° | 179.9° |
| C15 | C20 | N3 | C12 | 0.0° | 0.0° |
| C15 | C20 | N3 | H12 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 2.0° | 0.0° |
| C15 | C16 | C17 | H20 | 178.0° | 180.0° |
| C20 | C19 | C18 | H22 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 4.6° | 0.0° |
| C20 | C19 | C18 | H21 | 175.4° | 180.0° |
| C19 | C20 | N3 | C12 | 178.4° | 179.9° |
| C19 | C20 | N3 | H12 | 1.6° | 0.0° |
| C1 | C2 | C5 | C4 | 178.2° | 179.8° |
| C1 | C2 | C5 | BR1 | 6.0° | 0.2° |
| C2 | C1 | H16 | H17 | 120.0° | 119.9° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C5 | C4 | BR1 | 175.5° | 180.0° |
| C2 | C5 | C4 | C6 | 177.6° | 180.0° |
| C5 | C2 | C1 | H16 | 91.2° | 90.2° |
| C5 | C2 | C1 | H17 | 28.7° | 29.8° |
| C5 | C2 | C1 | H18 | 148.7° | 149.8° |
| C16 | C17 | C18 | C19 | 1.9° | 0.0° |
| C16 | C17 | C18 | H20 | 180.0° | 179.9° |
| C16 | C17 | C18 | H21 | 178.1° | 180.0° |
| C19 | C18 | C17 | H21 | 180.0° | 179.9° |
| C19 | C18 | C17 | H20 | 178.1° | 180.0° |
| C5 | C4 | C6 | F1 | 163.7° | 0.0° |
| C5 | C4 | C6 | C7 | 10.3° | 180.0° |
| C6 | C4 | C5 | BR1 | 6.9° | 0.0° |
| C4 | C6 | F1 | C7 | 174.7° | 180.0° |
| C4 | C6 | C7 | H3 | 174.1° | 0.0° |
| C4 | C6 | C7 | H4 | 5.9° | 180.0° |
| C18 | C17 | C16 | H19 | 178.0° | 180.0° |
| C17 | C18 | C19 | H22 | 175.4° | 180.0° |
| F1 | C6 | C7 | H3 | 0.0° | 180.0° |
| F1 | C6 | C7 | H4 | 180.0° | 0.1° |
| C6 | C7 | H3 | H4 | 180.0° | 179.9° |
| H1 | C11 | C10 | H9 | 169.5° | 60.0° |
| H1 | C11 | C10 | H10 | 72.1° | 180.0° |
| H1 | C11 | N2 | H15 | 178.8° | 120.0° |
| H2 | C11 | C10 | H9 | 71.0° | 179.9° |
| H2 | C11 | C10 | H10 | 47.4° | 60.0° |
| H2 | C11 | N2 | H15 | 59.3° | 120.0° |
| H5 | C8 | N1 | H13 | 93.1° | 176.0° |
| H6 | C8 | N1 | H13 | 148.0° | 64.0° |
| H7 | C9 | C10 | H9 | 156.0° | 180.0° |
| H7 | C9 | C10 | H10 | 37.6° | 59.9° |
| H7 | C9 | N1 | H13 | 179.2° | 176.0° |
| H8 | C9 | C10 | H9 | 85.8° | 60.0° |
| H8 | C9 | C10 | H10 | 155.8° | 180.0° |
| H8 | C9 | N1 | H13 | 61.0° | 64.0° |
| H11 | C13 | C12 | N3 | 177.0° | 180.0° |
| H15 | N2 | C12 | N3 | 47.7° | 180.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.1° |
| H19 | C16 | C17 | H20 | 2.0° | 0.0° |
| H20 | C17 | C18 | H21 | 1.9° | 0.1° |
| H21 | C18 | C19 | H22 | 4.6° | 0.1° |
