SU6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| O1 | C1 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.50Å | |
| C10 | C11 | doub | 1.38Å | 1.51Å | |
| O3 | C12 | doub | 1.22Å | 1.37Å | |
| C11 | C12 | sing | 1.47Å | 1.40Å | |
| C11 | C13 | sing | 1.48Å | 1.42Å | |
| C12 | N2 | sing | 1.34Å | 1.34Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.39Å | 1.35Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 120.1° | 120.0° |
| O2 | C1 | C2 | 120.3° | 120.0° |
| O1 | C1 | C2 | 119.5° | 120.0° |
| C1 | O1 | H2 | 109.5° | 117.0° |
| C1 | C2 | C3 | 116.9° | 109.5° |
| C1 | C2 | H3 | 107.6° | 109.5° |
| C1 | C2 | H19 | 107.6° | 109.4° |
| C2 | C3 | C4 | 120.8° | 109.5° |
| C3 | C2 | H3 | 107.6° | 109.5° |
| C2 | C3 | H5 | 106.6° | 109.5° |
| C3 | C2 | H19 | 107.6° | 109.5° |
| C2 | C3 | H20 | 106.5° | 109.5° |
| C3 | C4 | C7 | 127.4° | 126.1° |
| C3 | C4 | C5 | 127.0° | 126.0° |
| C4 | C3 | H5 | 106.6° | 109.4° |
| C4 | C3 | H20 | 106.6° | 109.5° |
| C7 | C4 | C5 | 105.5° | 107.9° |
| C4 | C7 | C8 | 126.1° | 126.4° |
| C4 | C7 | C9 | 107.8° | 107.1° |
| C4 | C5 | C6 | 125.1° | 125.5° |
| C4 | C5 | N1 | 109.0° | 109.0° |
| C8 | C7 | C9 | 126.2° | 126.5° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C7 | C8 | H10 | 109.5° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C6 | C5 | N1 | 125.9° | 125.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.5° | 109.4° |
| C7 | C9 | N1 | 107.5° | 107.4° |
| C7 | C9 | C10 | 123.4° | 126.3° |
| C5 | N1 | C9 | 110.2° | 108.6° |
| C5 | N1 | H1 | 124.9° | 125.7° |
| N1 | C9 | C10 | 129.1° | 126.3° |
| C9 | N1 | H1 | 124.9° | 125.7° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H12 | 119.6° | 120.0° |
| C10 | C11 | C12 | 132.3° | 127.5° |
| C10 | C11 | C13 | 122.5° | 127.4° |
| C11 | C10 | H12 | 119.6° | 120.0° |
| O3 | C12 | C11 | 128.4° | 126.0° |
| O3 | C12 | N2 | 122.5° | 125.9° |
| C12 | C11 | C13 | 105.1° | 105.1° |
| C11 | C12 | N2 | 109.1° | 108.1° |
| C11 | C13 | C18 | 132.6° | 133.3° |
| C11 | C13 | C14 | 107.7° | 106.3° |
| C12 | N2 | C14 | 110.0° | 111.3° |
| C12 | N2 | H4 | 125.0° | 124.4° |
| C18 | C13 | C14 | 119.7° | 120.4° |
| C13 | C18 | C17 | 120.2° | 119.8° |
| C13 | C18 | H18 | 119.9° | 120.1° |
| C13 | C14 | N2 | 108.1° | 109.2° |
| C13 | C14 | C15 | 120.0° | 119.0° |
| C18 | C17 | C16 | 120.0° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.1° |
| N2 | C14 | C15 | 131.9° | 131.7° |
| C14 | N2 | H4 | 125.0° | 124.3° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C14 | C15 | H15 | 119.9° | 119.9° |
| C17 | C16 | C15 | 119.8° | 120.7° |
| C17 | C16 | H16 | 120.1° | 119.7° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 120.1° | 119.7° |
| H3 | C2 | H19 | 109.5° | 109.4° |
| H5 | C3 | H20 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H8 | 109.4° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.9° | 179.8° |
| O2 | C1 | C2 | C3 | 165.7° | 0.3° |
| O2 | C1 | O1 | H2 | 0.0° | 0.3° |
| O2 | C1 | C2 | H3 | 44.7° | 120.3° |
| O2 | C1 | C2 | H19 | 73.2° | 119.8° |
| O1 | C1 | C2 | C3 | 14.2° | 180.0° |
| O1 | C1 | C2 | H3 | 135.2° | 59.9° |
| O1 | C1 | C2 | H19 | 106.9° | 60.0° |
| C1 | C2 | C3 | H3 | 121.0° | 120.1° |
| C1 | C2 | C3 | H19 | 121.1° | 120.0° |
| C1 | C2 | C3 | C4 | 175.6° | 179.9° |
| C2 | C1 | O1 | H2 | 179.9° | 179.9° |
| C1 | C2 | H3 | H19 | 116.6° | 119.9° |
| C1 | C2 | C3 | H5 | 54.0° | 60.0° |
| C1 | C2 | C3 | H20 | 62.8° | 60.1° |
| C2 | C3 | C4 | H5 | 121.6° | 120.0° |
| C2 | C3 | C4 | H20 | 121.6° | 120.0° |
| C2 | C3 | C4 | C7 | 70.9° | 90.0° |
| C2 | C3 | C4 | C5 | 109.0° | 90.0° |
| C3 | C2 | H3 | H19 | 116.6° | 120.0° |
| C2 | C3 | H5 | H20 | 114.8° | 120.0° |
| C3 | C4 | C7 | C5 | 179.9° | 180.0° |
| C3 | C4 | C7 | C8 | 0.0° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C7 | C9 | 179.8° | 180.0° |
| C3 | C4 | C5 | N1 | 179.8° | 179.8° |
| C4 | C3 | C2 | H3 | 63.3° | 60.0° |
| C4 | C3 | H5 | H20 | 114.9° | 120.0° |
| C4 | C3 | C2 | H19 | 54.5° | 60.0° |
| C4 | C7 | C8 | C9 | 179.8° | 179.9° |
| C7 | C4 | C5 | C6 | 179.9° | 179.9° |
| C7 | C4 | C5 | N1 | 0.2° | 0.2° |
| C4 | C7 | C9 | N1 | 0.5° | 0.1° |
| C4 | C7 | C9 | C10 | 179.2° | 180.0° |
| C7 | C4 | C3 | H5 | 167.5° | 29.9° |
| C4 | C7 | C8 | H9 | 89.9° | 90.1° |
| C4 | C7 | C8 | H10 | 150.1° | 150.0° |
| C4 | C7 | C8 | H11 | 30.1° | 30.0° |
| C7 | C4 | C3 | H20 | 50.7° | 150.0° |
| C5 | C4 | C7 | C8 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.8° | 179.9° |
| C5 | C4 | C7 | C9 | 0.2° | 0.0° |
| C4 | C5 | N1 | C9 | 0.6° | 0.3° |
| C4 | C5 | N1 | H1 | 179.4° | 180.0° |
| C5 | C4 | C3 | H5 | 12.5° | 150.0° |
| C4 | C5 | C6 | H6 | 89.9° | 89.9° |
| C4 | C5 | C6 | H7 | 150.1° | 150.0° |
| C4 | C5 | C6 | H8 | 30.1° | 30.0° |
| C5 | C4 | C3 | H20 | 129.4° | 30.0° |
| C8 | C7 | C9 | N1 | 179.7° | 179.8° |
| C8 | C7 | C9 | C10 | 1.0° | 0.1° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| C7 | C8 | H9 | H11 | 120.0° | 120.0° |
| C7 | C8 | H10 | H11 | 120.0° | 120.0° |
| C6 | C5 | N1 | C9 | 179.6° | 179.8° |
| C6 | C5 | N1 | H1 | 0.4° | 0.1° |
| C5 | C6 | H6 | H7 | 120.0° | 120.1° |
| C5 | C6 | H6 | H8 | 120.0° | 119.9° |
| C5 | C6 | H7 | H8 | 120.0° | 119.9° |
| C7 | C9 | N1 | C5 | 0.7° | 0.3° |
| C7 | C9 | N1 | C10 | 178.6° | 179.9° |
| C7 | C9 | C10 | C11 | 165.0° | 145.9° |
| C7 | C9 | N1 | H1 | 179.3° | 180.0° |
| C9 | C7 | C8 | H9 | 89.9° | 90.0° |
| C9 | C7 | C8 | H10 | 30.1° | 29.9° |
| C9 | C7 | C8 | H11 | 150.1° | 150.0° |
| C7 | C9 | C10 | H12 | 15.0° | 34.0° |
| C5 | N1 | C9 | H1 | 180.0° | 179.7° |
| C5 | N1 | C9 | C10 | 179.3° | 179.8° |
| N1 | C5 | C6 | H6 | 89.9° | 90.0° |
| N1 | C5 | C6 | H7 | 30.1° | 30.1° |
| N1 | C5 | C6 | H8 | 150.1° | 150.1° |
| N1 | C9 | C10 | C11 | 16.6° | 33.9° |
| N1 | C9 | C10 | H12 | 163.4° | 146.1° |
| C9 | C10 | C11 | H12 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 17.9° | 7.4° |
| C9 | C10 | C11 | C13 | 163.6° | 172.9° |
| C10 | C9 | N1 | H1 | 0.7° | 0.1° |
| C10 | C11 | C12 | O3 | 1.1° | 0.1° |
| C10 | C11 | C12 | C13 | 178.7° | 179.7° |
| C10 | C11 | C12 | N2 | 179.3° | 180.0° |
| C10 | C11 | C13 | C18 | 1.0° | 0.3° |
| C10 | C11 | C13 | C14 | 179.3° | 179.9° |
| O3 | C12 | C11 | N2 | 179.6° | 179.9° |
| O3 | C12 | C11 | C13 | 179.8° | 179.8° |
| O3 | C12 | N2 | C14 | 179.9° | 180.0° |
| O3 | C12 | N2 | H4 | 0.1° | 0.2° |
| C12 | C11 | C13 | C18 | 179.9° | 180.0° |
| C12 | C11 | C13 | C14 | 0.5° | 0.4° |
| C11 | C12 | N2 | C14 | 0.5° | 0.0° |
| C11 | C12 | N2 | H4 | 179.5° | 179.7° |
| C12 | C11 | C10 | H12 | 162.1° | 172.5° |
| C13 | C11 | C12 | N2 | 0.6° | 0.3° |
| C11 | C13 | C18 | C14 | 179.6° | 179.6° |
| C11 | C13 | C18 | C17 | 179.7° | 179.5° |
| C11 | C13 | C14 | N2 | 0.2° | 0.3° |
| C11 | C13 | C14 | C15 | 179.7° | 179.6° |
| C13 | C11 | C10 | H12 | 16.4° | 7.2° |
| C11 | C13 | C18 | H18 | 0.3° | 0.0° |
| C12 | N2 | C14 | C13 | 0.2° | 0.2° |
| C12 | N2 | C14 | H4 | 180.0° | 179.8° |
| C12 | N2 | C14 | C15 | 179.9° | 179.8° |
| C13 | C18 | C17 | H18 | 180.0° | 179.5° |
| C18 | C13 | C14 | N2 | 179.9° | 180.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | H17 | 179.9° | 179.9° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | N2 | C15 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | N2 | H4 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C18 | H18 | 179.9° | 179.6° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 180.0° | 180.0° |
| N2 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | N2 | H4 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.6° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| H3 | C2 | C3 | H5 | 175.1° | 179.9° |
| H3 | C2 | C3 | H20 | 58.3° | 60.0° |
| H5 | C3 | C2 | H19 | 67.1° | 60.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H17 | C17 | C18 | H18 | 0.1° | 0.4° |
| H19 | C2 | C3 | H20 | 176.1° | 180.0° |
