U6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| N4 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.42Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.52Å | |
| N6 | C13 | sing | 1.40Å | 1.35Å | |
| N6 | C22 | sing | 1.46Å | 1.46Å | |
| O1 | C18 | doub | 1.22Å | 1.23Å | |
| C13 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | N5 | sing | 1.35Å | 1.39Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C19 | sing | 1.53Å | 1.50Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C9 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| N5 | C12 | sing | 1.40Å | 1.43Å | |
| C8 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C11 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C16 | C15 | 125.0° | 121.2° |
| C16 | N3 | N4 | 113.3° | 121.2° |
| N3 | C16 | H11 | 117.5° | 119.5° |
| C16 | C15 | C17 | 120.5° | 119.9° |
| C15 | C16 | H11 | 117.5° | 119.4° |
| C16 | C15 | H10 | 119.8° | 120.1° |
| N3 | N4 | C13 | 126.8° | 133.0° |
| N3 | N4 | C14 | 127.3° | 120.0° |
| C15 | C17 | C14 | 116.9° | 118.7° |
| C15 | C17 | C18 | 118.4° | 120.6° |
| C17 | C15 | H10 | 119.8° | 120.1° |
| C13 | N4 | C14 | 105.8° | 106.9° |
| N4 | C13 | N6 | 122.6° | 126.4° |
| N4 | C13 | C9 | 106.8° | 107.1° |
| N4 | C14 | C17 | 117.0° | 119.0° |
| N4 | C14 | N2 | 111.2° | 108.1° |
| C14 | C17 | C18 | 124.7° | 120.6° |
| C17 | C14 | N2 | 131.8° | 132.9° |
| C17 | C18 | O1 | 120.6° | 120.0° |
| C17 | C18 | N5 | 115.5° | 120.0° |
| C13 | N6 | C22 | 122.1° | 120.0° |
| N6 | C13 | C9 | 130.6° | 126.5° |
| C13 | N6 | H20 | 106.2° | 120.0° |
| N6 | C22 | C21 | 112.6° | 109.5° |
| N6 | C22 | H17 | 108.7° | 109.5° |
| N6 | C22 | H18 | 108.7° | 109.5° |
| C22 | N6 | H20 | 106.2° | 120.0° |
| O1 | C18 | N5 | 123.9° | 120.0° |
| C13 | C9 | N2 | 111.0° | 108.6° |
| C13 | C9 | H9 | 124.5° | 125.7° |
| C14 | N2 | C9 | 105.3° | 109.2° |
| C18 | N5 | C12 | 131.3° | 119.9° |
| C18 | N5 | H19 | 114.3° | 120.0° |
| C22 | C21 | C19 | 117.8° | 117.5° |
| C22 | C21 | C20 | 118.4° | 117.5° |
| C22 | C21 | H16 | 116.1° | 115.6° |
| C21 | C22 | H17 | 108.7° | 109.5° |
| C21 | C22 | H18 | 108.7° | 109.5° |
| C19 | C21 | C20 | 59.9° | 60.0° |
| C21 | C19 | C20 | 59.9° | 60.0° |
| C21 | C19 | H13 | 120.0° | 117.5° |
| C21 | C19 | H12 | 120.0° | 117.5° |
| C19 | C21 | H16 | 116.4° | 117.5° |
| C21 | C20 | C19 | 60.2° | 60.0° |
| C21 | C20 | H15 | 120.0° | 117.5° |
| C21 | C20 | H14 | 120.0° | 117.5° |
| C20 | C21 | H16 | 116.5° | 117.5° |
| N2 | C9 | H9 | 124.5° | 125.7° |
| C20 | C19 | H13 | 120.0° | 117.5° |
| C20 | C19 | H12 | 120.0° | 117.5° |
| C19 | C20 | H15 | 120.0° | 117.5° |
| C19 | C20 | H14 | 120.0° | 117.5° |
| N5 | C12 | C8 | 122.6° | 120.6° |
| N5 | C12 | C11 | 119.3° | 120.5° |
| C12 | N5 | H19 | 114.4° | 120.1° |
| C12 | C8 | N1 | 124.1° | 120.7° |
| C8 | C12 | C11 | 117.6° | 118.9° |
| C12 | C8 | H8 | 117.9° | 119.6° |
| C8 | N1 | C7 | 117.2° | 122.1° |
| N1 | C8 | H8 | 118.0° | 119.7° |
| C12 | C11 | C10 | 123.1° | 121.0° |
| C12 | C11 | C6 | 118.3° | 118.1° |
| C2 | C4 | C10 | 120.8° | 119.9° |
| C4 | C2 | C1 | 120.4° | 120.1° |
| C4 | C2 | H2 | 119.8° | 120.0° |
| C2 | C4 | H4 | 119.6° | 120.0° |
| C4 | C10 | C11 | 120.9° | 120.2° |
| C4 | C10 | C5 | 118.2° | 119.7° |
| C10 | C4 | H4 | 119.6° | 120.0° |
| C2 | C1 | C3 | 119.7° | 120.3° |
| C2 | C1 | H1 | 120.2° | 119.8° |
| C1 | C2 | H2 | 119.8° | 119.9° |
| N1 | C7 | C6 | 123.9° | 121.0° |
| N1 | C7 | H7 | 118.0° | 119.5° |
| C10 | C11 | C6 | 118.6° | 121.0° |
| C11 | C10 | C5 | 120.9° | 120.1° |
| C11 | C6 | C7 | 118.8° | 119.1° |
| C11 | C6 | H6 | 120.6° | 120.4° |
| C10 | C5 | C3 | 120.7° | 119.9° |
| C10 | C5 | H5 | 119.6° | 120.0° |
| C1 | C3 | C5 | 120.2° | 120.1° |
| C3 | C1 | H1 | 120.2° | 119.9° |
| C1 | C3 | H3 | 119.9° | 119.9° |
| C7 | C6 | H6 | 120.6° | 120.5° |
| C6 | C7 | H7 | 118.1° | 119.5° |
| C5 | C3 | H3 | 119.9° | 120.0° |
| C3 | C5 | H5 | 119.6° | 120.1° |
| H13 | C19 | H12 | 109.4° | 115.5° |
| H15 | C20 | H14 | 109.5° | 115.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C16 | C15 | H11 | 180.0° | 180.0° |
| N3 | C16 | C15 | C17 | 0.1° | 0.0° |
| C16 | N3 | N4 | C13 | 174.0° | 180.0° |
| C16 | N3 | N4 | C14 | 2.1° | 0.0° |
| N3 | C16 | C15 | H10 | 179.9° | 180.0° |
| C15 | C16 | N3 | N4 | 1.9° | 0.0° |
| C16 | C15 | C17 | H10 | 180.0° | 180.0° |
| C16 | C15 | C17 | C14 | 1.7° | 0.0° |
| C16 | C15 | C17 | C18 | 179.1° | 180.0° |
| N3 | N4 | C13 | C14 | 176.7° | 180.0° |
| N3 | N4 | C14 | C17 | 0.4° | 0.0° |
| N3 | N4 | C13 | N6 | 4.0° | 0.4° |
| N3 | N4 | C13 | C9 | 177.0° | 180.0° |
| N3 | N4 | C14 | N2 | 177.0° | 180.0° |
| N4 | N3 | C16 | H11 | 178.1° | 180.0° |
| C15 | C17 | C14 | N4 | 1.5° | 0.0° |
| C15 | C17 | C14 | C18 | 179.2° | 180.0° |
| C15 | C17 | C18 | O1 | 3.8° | 0.1° |
| C15 | C17 | C14 | N2 | 174.2° | 180.0° |
| C15 | C17 | C18 | N5 | 174.9° | 180.0° |
| C17 | C15 | C16 | H11 | 179.9° | 180.0° |
| C13 | N4 | C14 | C17 | 176.3° | 180.0° |
| N4 | C13 | N6 | C9 | 178.7° | 179.6° |
| N4 | C13 | N6 | C22 | 176.2° | 179.7° |
| C13 | N4 | C14 | N2 | 0.3° | 0.0° |
| N4 | C13 | C9 | N2 | 0.2° | 0.0° |
| N4 | C13 | C9 | H9 | 179.8° | 180.0° |
| N4 | C13 | N6 | H20 | 54.4° | 0.4° |
| N4 | C14 | C17 | N2 | 175.7° | 180.0° |
| N4 | C14 | C17 | C18 | 179.3° | 180.0° |
| C14 | N4 | C13 | N6 | 179.3° | 179.7° |
| C14 | N4 | C13 | C9 | 0.3° | 0.0° |
| N4 | C14 | N2 | C9 | 0.2° | 0.0° |
| C14 | C17 | C18 | O1 | 177.0° | 180.0° |
| C14 | C17 | C18 | N5 | 4.3° | 0.1° |
| C17 | C14 | N2 | C9 | 175.7° | 180.0° |
| C14 | C17 | C15 | H10 | 178.3° | 180.0° |
| C17 | C18 | O1 | N5 | 178.5° | 179.9° |
| C18 | C17 | C14 | N2 | 5.0° | 0.0° |
| C17 | C18 | N5 | C12 | 166.6° | 174.5° |
| C18 | C17 | C15 | H10 | 1.0° | 0.0° |
| C17 | C18 | N5 | H19 | 13.4° | 5.6° |
| C13 | N6 | C22 | H20 | 121.8° | 179.9° |
| C13 | N6 | C22 | C21 | 77.4° | 180.0° |
| N6 | C13 | C9 | N2 | 179.0° | 179.7° |
| C13 | N6 | C22 | H17 | 43.0° | 60.0° |
| C13 | N6 | C22 | H18 | 162.1° | 60.0° |
| N6 | C13 | C9 | H9 | 0.9° | 0.3° |
| C22 | N6 | C13 | C9 | 2.5° | 0.1° |
| N6 | C22 | C21 | H17 | 120.5° | 120.0° |
| N6 | C22 | C21 | H18 | 120.5° | 120.0° |
| N6 | C22 | C21 | C19 | 179.9° | 175.0° |
| N6 | C22 | C21 | C20 | 111.3° | 116.4° |
| N6 | C22 | C21 | H16 | 34.9° | 29.3° |
| N6 | C22 | H17 | H18 | 118.6° | 120.0° |
| O1 | C18 | N5 | C12 | 12.0° | 5.5° |
| O1 | C18 | N5 | H19 | 168.0° | 174.4° |
| C13 | C9 | N2 | C14 | 0.0° | 0.0° |
| C13 | C9 | N2 | H9 | 180.0° | 180.0° |
| C9 | C13 | N6 | H20 | 124.2° | 180.0° |
| C14 | N2 | C9 | H9 | 180.0° | 180.0° |
| C18 | N5 | C12 | H19 | 180.0° | 179.9° |
| C18 | N5 | C12 | C8 | 25.3° | 24.9° |
| C18 | N5 | C12 | C11 | 162.8° | 155.2° |
| C22 | C21 | C19 | C20 | 108.4° | 107.5° |
| C22 | C21 | C19 | H16 | 144.9° | 145.0° |
| C22 | C21 | C20 | H16 | 146.0° | 145.1° |
| C22 | C21 | C19 | H13 | 1.1° | 145.0° |
| C22 | C21 | C19 | H12 | 142.2° | 0.1° |
| C22 | C21 | C20 | H15 | 143.1° | 0.0° |
| C22 | C21 | C20 | H14 | 2.1° | 145.0° |
| C21 | C22 | H17 | H18 | 118.6° | 120.0° |
| C21 | C22 | N6 | H20 | 160.8° | 0.0° |
| C19 | C21 | C20 | H16 | 106.6° | 107.4° |
| C21 | C19 | C20 | H13 | 109.5° | 107.5° |
| C21 | C19 | C20 | H12 | 109.5° | 107.5° |
| C21 | C19 | H13 | H12 | 144.8° | 145.7° |
| C19 | C21 | C20 | H15 | 109.5° | 107.5° |
| C19 | C21 | C20 | H14 | 109.5° | 107.5° |
| C19 | C21 | C22 | H17 | 59.7° | 55.0° |
| C19 | C21 | C22 | H18 | 59.4° | 65.0° |
| C21 | C20 | H15 | H14 | 144.6° | 145.6° |
| C20 | C21 | C22 | H17 | 9.2° | 123.6° |
| C20 | C21 | C22 | H18 | 128.3° | 3.6° |
| C20 | C19 | H13 | H12 | 144.8° | 145.6° |
| C19 | C20 | H15 | H14 | 144.6° | 145.7° |
| N5 | C12 | C8 | C11 | 172.1° | 179.9° |
| N5 | C12 | C8 | N1 | 170.0° | 180.0° |
| N5 | C12 | C11 | C10 | 10.6° | 0.1° |
| N5 | C12 | C11 | C6 | 169.5° | 179.8° |
| N5 | C12 | C8 | H8 | 10.0° | 0.1° |
| C12 | C8 | N1 | H8 | 180.0° | 179.9° |
| C12 | C8 | N1 | C7 | 0.2° | 0.2° |
| C8 | C12 | C11 | C10 | 177.1° | 180.0° |
| C8 | C12 | C11 | C6 | 2.9° | 0.3° |
| C8 | C12 | N5 | H19 | 154.8° | 155.2° |
| N1 | C8 | C12 | C11 | 2.1° | 0.0° |
| C8 | N1 | C7 | C6 | 1.7° | 0.3° |
| C8 | N1 | C7 | H7 | 178.4° | 179.7° |
| C12 | C11 | C10 | C4 | 65.5° | 130.3° |
| C12 | C11 | C10 | C6 | 179.9° | 179.7° |
| C12 | C11 | C10 | C5 | 112.7° | 50.0° |
| C12 | C11 | C6 | C7 | 1.6° | 0.2° |
| C12 | C11 | C6 | H6 | 178.4° | 179.8° |
| C11 | C12 | C8 | H8 | 177.9° | 180.0° |
| C11 | C12 | N5 | H19 | 17.2° | 24.7° |
| C2 | C4 | C10 | H4 | 180.0° | 179.9° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C4 | C10 | C11 | 176.3° | 180.0° |
| C2 | C4 | C10 | C5 | 1.9° | 0.2° |
| C4 | C2 | C1 | C3 | 1.4° | 0.0° |
| C4 | C2 | C1 | H1 | 178.6° | 179.7° |
| C10 | C4 | C2 | C1 | 0.3° | 0.0° |
| C4 | C10 | C11 | C5 | 178.2° | 179.7° |
| C4 | C10 | C11 | C6 | 114.5° | 50.0° |
| C4 | C10 | C5 | C3 | 1.9° | 0.5° |
| C10 | C4 | C2 | H2 | 179.7° | 180.0° |
| C4 | C10 | C5 | H5 | 178.1° | 180.0° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | C5 | 1.4° | 0.3° |
| C2 | C1 | C3 | H3 | 178.5° | 179.7° |
| C1 | C2 | C4 | H4 | 179.7° | 180.0° |
| N1 | C7 | C6 | C11 | 0.7° | 0.0° |
| N1 | C7 | C6 | H7 | 180.0° | 180.0° |
| N1 | C7 | C6 | H6 | 179.2° | 180.0° |
| C7 | N1 | C8 | H8 | 179.8° | 179.7° |
| C10 | C11 | C6 | C7 | 178.3° | 180.0° |
| C11 | C10 | C5 | C3 | 176.4° | 179.8° |
| C11 | C10 | C4 | H4 | 3.6° | 0.0° |
| C11 | C10 | C5 | H5 | 3.6° | 0.2° |
| C10 | C11 | C6 | H6 | 1.6° | 0.0° |
| C6 | C11 | C10 | C5 | 67.3° | 129.7° |
| C11 | C6 | C7 | H6 | 180.0° | 180.0° |
| C11 | C6 | C7 | H7 | 179.3° | 180.0° |
| C10 | C5 | C3 | C1 | 0.2° | 0.5° |
| C10 | C5 | C3 | H5 | 180.0° | 179.6° |
| C10 | C5 | C3 | H3 | 179.8° | 179.5° |
| C5 | C10 | C4 | H4 | 178.1° | 179.7° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C1 | C2 | H2 | 178.6° | 180.0° |
| C1 | C3 | C5 | H5 | 179.8° | 179.9° |
| C5 | C3 | C1 | H1 | 178.5° | 180.0° |
| H11 | C16 | C15 | H10 | 0.1° | 0.0° |
| H13 | C19 | C20 | H15 | 141.0° | 145.0° |
| H13 | C19 | C20 | H14 | 0.1° | 0.0° |
| H13 | C19 | C21 | H16 | 143.8° | 0.0° |
| H12 | C19 | C20 | H15 | 0.1° | 0.1° |
| H12 | C19 | C20 | H14 | 141.0° | 145.0° |
| H12 | C19 | C21 | H16 | 2.7° | 145.0° |
| H15 | C20 | C21 | H16 | 3.0° | 145.0° |
| H14 | C20 | C21 | H16 | 143.9° | 0.1° |
| H16 | C21 | C22 | H17 | 155.4° | 90.7° |
| H16 | C21 | C22 | H18 | 85.6° | 149.4° |
| H17 | C22 | N6 | H20 | 78.8° | 119.9° |
| H18 | C22 | N6 | H20 | 40.3° | 120.0° |
| H1 | C1 | C2 | H2 | 1.4° | 0.2° |
| H1 | C1 | C3 | H3 | 1.5° | 0.0° |
| H2 | C2 | C4 | H4 | 0.3° | 0.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.8° | 0.0° |
