U39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C12 | C14 | sing | 1.53Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | S1 | sing | 1.81Å | 1.74Å | |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| O4 | S1 | doub | 1.42Å | 1.43Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| S1 | N2 | sing | 1.66Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.36Å | |
| N2 | C11 | sing | 1.39Å | 1.37Å | |
| C15 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| N1 | C1 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C1 | sing | 1.47Å | 1.50Å | |
| C10 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | O2 | 108.0° | 109.5° |
| C5 | C4 | H10 | 109.8° | 109.5° |
| C5 | C4 | H11 | 109.9° | 109.5° |
| C4 | C5 | H12 | 109.5° | 109.4° |
| C4 | C5 | H13 | 109.5° | 109.5° |
| C4 | C5 | H14 | 109.5° | 109.5° |
| C14 | C12 | C13 | 59.9° | 60.0° |
| C14 | C12 | S1 | 114.3° | 117.5° |
| C12 | C14 | C13 | 60.0° | 60.0° |
| C14 | C12 | H1 | 118.9° | 117.5° |
| C12 | C14 | H4 | 120.0° | 117.5° |
| C12 | C14 | H5 | 120.0° | 117.4° |
| C13 | C12 | S1 | 119.8° | 117.5° |
| C12 | C13 | C14 | 60.1° | 60.0° |
| C13 | C12 | H1 | 118.9° | 117.5° |
| C12 | C13 | H2 | 120.0° | 117.5° |
| C12 | C13 | H3 | 120.0° | 117.5° |
| C12 | S1 | O4 | 107.0° | 110.5° |
| C12 | S1 | N2 | 108.9° | 104.4° |
| C12 | S1 | O3 | 107.2° | 110.5° |
| S1 | C12 | H1 | 114.3° | 115.6° |
| C14 | C13 | H2 | 120.0° | 117.5° |
| C14 | C13 | H3 | 120.0° | 117.5° |
| C13 | C14 | H4 | 120.0° | 117.5° |
| C13 | C14 | H5 | 120.0° | 117.5° |
| O4 | S1 | N2 | 106.9° | 104.3° |
| O4 | S1 | O3 | 119.1° | 121.0° |
| C4 | O2 | C3 | 117.1° | 117.0° |
| O2 | C4 | H10 | 109.8° | 109.4° |
| O2 | C4 | H11 | 109.8° | 109.5° |
| N2 | S1 | O3 | 107.4° | 104.3° |
| S1 | N2 | C11 | 122.1° | 120.0° |
| S1 | N2 | H20 | 106.2° | 120.0° |
| O2 | C3 | C6 | 123.8° | 120.1° |
| O2 | C3 | C2 | 116.1° | 120.1° |
| N2 | C11 | C15 | 119.3° | 120.1° |
| N2 | C11 | C10 | 120.4° | 120.2° |
| C11 | N2 | H20 | 106.3° | 120.0° |
| C11 | C15 | C16 | 120.2° | 120.0° |
| C15 | C11 | C10 | 120.2° | 119.7° |
| C11 | C15 | H6 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.5° |
| C16 | C15 | H6 | 119.9° | 120.0° |
| C15 | C16 | H7 | 119.9° | 119.8° |
| C6 | C3 | C2 | 120.1° | 119.8° |
| C3 | C6 | C7 | 119.8° | 120.0° |
| C3 | C6 | H15 | 120.1° | 120.0° |
| C3 | C2 | N1 | 117.2° | 120.1° |
| C3 | C2 | C9 | 118.8° | 119.8° |
| C11 | C10 | C1 | 125.4° | 120.2° |
| C11 | C10 | C18 | 117.6° | 119.6° |
| C6 | C7 | C8 | 120.3° | 120.2° |
| C7 | C6 | H15 | 120.1° | 120.0° |
| C6 | C7 | H16 | 119.9° | 119.9° |
| C2 | N1 | C1 | 127.3° | 120.0° |
| N1 | C2 | C9 | 124.0° | 120.1° |
| C2 | N1 | H19 | 116.4° | 120.0° |
| N1 | C1 | C10 | 117.9° | 120.0° |
| N1 | C1 | O1 | 122.6° | 120.0° |
| C1 | N1 | H19 | 116.3° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.4° |
| C17 | C16 | H7 | 119.9° | 119.7° |
| C16 | C17 | H8 | 120.0° | 119.8° |
| C2 | C9 | C8 | 120.6° | 120.0° |
| C2 | C9 | H18 | 119.7° | 120.1° |
| C1 | C10 | C18 | 117.0° | 120.2° |
| C10 | C1 | O1 | 119.3° | 120.0° |
| C10 | C18 | C17 | 121.8° | 119.9° |
| C10 | C18 | H9 | 119.1° | 120.0° |
| C7 | C8 | C9 | 120.3° | 120.2° |
| C8 | C7 | H16 | 119.8° | 119.9° |
| C7 | C8 | H17 | 119.9° | 119.9° |
| C18 | C17 | H8 | 120.0° | 119.8° |
| C17 | C18 | H9 | 119.1° | 120.1° |
| C9 | C8 | H17 | 119.8° | 119.9° |
| C8 | C9 | H18 | 119.7° | 120.0° |
| H2 | C13 | H3 | 109.5° | 115.5° |
| H4 | C14 | H5 | 109.5° | 115.6° |
| H10 | C4 | H11 | 109.4° | 109.5° |
| H12 | C5 | H13 | 109.5° | 109.5° |
| H12 | C5 | H14 | 109.5° | 109.5° |
| H13 | C5 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | O2 | H10 | 119.8° | 120.0° |
| C5 | C4 | O2 | H11 | 119.8° | 120.0° |
| C5 | C4 | O2 | C3 | 173.7° | 180.0° |
| C5 | C4 | H10 | H11 | 120.7° | 120.0° |
| C4 | C5 | H12 | H13 | 120.0° | 120.0° |
| C4 | C5 | H12 | H14 | 120.0° | 120.0° |
| C4 | C5 | H13 | H14 | 120.0° | 120.0° |
| C14 | C12 | C13 | S1 | 102.5° | 107.4° |
| C14 | C12 | C13 | H1 | 108.5° | 107.5° |
| C14 | C12 | S1 | H1 | 141.7° | 145.7° |
| C12 | C14 | C13 | H4 | 109.5° | 107.5° |
| C12 | C14 | C13 | H5 | 109.5° | 107.4° |
| C14 | C12 | S1 | O4 | 119.7° | 68.3° |
| C14 | C12 | S1 | N2 | 125.0° | 180.0° |
| C14 | C12 | S1 | O3 | 9.0° | 68.4° |
| C14 | C12 | C13 | H2 | 109.5° | 107.5° |
| C14 | C12 | C13 | H3 | 109.5° | 107.5° |
| C12 | C14 | H4 | H5 | 144.7° | 145.6° |
| C13 | C12 | S1 | H1 | 150.4° | 145.7° |
| C13 | C12 | S1 | O4 | 172.3° | 0.2° |
| C13 | C12 | S1 | N2 | 57.0° | 111.4° |
| C13 | C12 | S1 | O3 | 58.9° | 137.0° |
| C12 | C13 | H2 | H3 | 144.7° | 145.7° |
| C12 | S1 | O4 | N2 | 116.6° | 111.7° |
| C12 | S1 | O4 | O3 | 121.6° | 131.5° |
| C12 | S1 | N2 | O3 | 115.8° | 116.0° |
| C12 | S1 | N2 | C11 | 86.4° | 60.0° |
| S1 | C12 | C13 | H2 | 148.1° | 145.0° |
| S1 | C12 | C13 | H3 | 7.0° | 0.1° |
| S1 | C12 | C14 | H4 | 2.1° | 0.1° |
| S1 | C12 | C14 | H5 | 138.9° | 145.0° |
| C12 | S1 | N2 | H20 | 35.3° | 120.0° |
| C14 | C13 | H2 | H3 | 144.7° | 145.7° |
| C13 | C14 | H4 | H5 | 144.7° | 145.8° |
| O4 | S1 | N2 | O3 | 128.9° | 127.9° |
| O4 | S1 | N2 | C11 | 158.2° | 176.1° |
| O4 | S1 | C12 | H1 | 22.0° | 146.0° |
| O4 | S1 | N2 | H20 | 80.0° | 3.9° |
| C4 | O2 | C3 | C6 | 0.9° | 0.0° |
| C4 | O2 | C3 | C2 | 179.4° | 180.0° |
| O2 | C4 | H10 | H11 | 120.6° | 120.0° |
| O2 | C4 | C5 | H12 | 180.0° | 180.0° |
| O2 | C4 | C5 | H13 | 60.0° | 60.0° |
| O2 | C4 | C5 | H14 | 60.0° | 60.0° |
| S1 | N2 | C11 | H20 | 121.7° | 180.0° |
| S1 | N2 | C11 | C15 | 103.5° | 35.7° |
| S1 | N2 | C11 | C10 | 74.7° | 144.3° |
| N2 | S1 | C12 | H1 | 93.3° | 34.3° |
| O3 | S1 | N2 | C11 | 29.4° | 56.0° |
| O3 | S1 | C12 | H1 | 150.7° | 77.3° |
| O3 | S1 | N2 | H20 | 151.1° | 124.0° |
| O2 | C3 | C6 | C2 | 179.7° | 179.9° |
| O2 | C3 | C6 | C7 | 179.8° | 179.9° |
| O2 | C3 | C2 | N1 | 0.7° | 0.3° |
| O2 | C3 | C2 | C9 | 179.3° | 180.0° |
| C3 | O2 | C4 | H10 | 53.9° | 60.0° |
| C3 | O2 | C4 | H11 | 66.5° | 59.9° |
| O2 | C3 | C6 | H15 | 0.2° | 0.1° |
| N2 | C11 | C15 | C10 | 178.2° | 180.0° |
| N2 | C11 | C15 | C16 | 178.8° | 179.9° |
| N2 | C11 | C10 | C1 | 2.5° | 0.0° |
| N2 | C11 | C10 | C18 | 179.5° | 179.8° |
| N2 | C11 | C15 | H6 | 1.2° | 0.1° |
| C11 | C15 | C16 | H6 | 180.0° | 179.9° |
| C11 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C11 | C10 | C1 | 179.4° | 179.9° |
| C15 | C11 | C10 | C18 | 1.4° | 0.2° |
| C11 | C15 | C16 | H7 | 179.7° | 179.9° |
| C15 | C11 | N2 | H20 | 18.3° | 144.3° |
| C16 | C15 | C11 | C10 | 0.6° | 0.1° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.2° |
| C15 | C16 | C17 | H8 | 179.7° | 180.0° |
| C3 | C6 | C7 | H15 | 180.0° | 180.0° |
| C6 | C3 | C2 | N1 | 179.0° | 179.8° |
| C6 | C3 | C2 | C9 | 0.4° | 0.0° |
| C3 | C6 | C7 | C8 | 0.3° | 0.1° |
| C3 | C6 | C7 | H16 | 179.7° | 180.0° |
| C2 | C3 | C6 | C7 | 0.1° | 0.0° |
| C3 | C2 | N1 | C9 | 178.5° | 179.7° |
| C3 | C2 | N1 | C1 | 176.3° | 155.6° |
| C3 | C2 | C9 | C8 | 0.8° | 0.0° |
| C2 | C3 | C6 | H15 | 179.9° | 180.0° |
| C3 | C2 | C9 | H18 | 179.1° | 180.0° |
| C3 | C2 | N1 | H19 | 3.7° | 24.5° |
| C11 | C10 | C1 | N1 | 22.6° | 179.5° |
| C11 | C10 | C1 | C18 | 178.0° | 179.7° |
| C11 | C10 | C1 | O1 | 161.9° | 0.3° |
| C11 | C10 | C18 | C17 | 1.3° | 0.5° |
| C10 | C11 | C15 | H6 | 179.4° | 180.0° |
| C11 | C10 | C18 | H9 | 178.7° | 179.7° |
| C10 | C11 | N2 | H20 | 163.6° | 35.6° |
| C6 | C7 | C8 | H16 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C2 | N1 | C1 | H19 | 180.0° | 180.0° |
| C2 | N1 | C1 | C10 | 159.0° | 174.1° |
| C2 | N1 | C1 | O1 | 16.2° | 5.6° |
| N1 | C2 | C9 | C8 | 179.3° | 179.8° |
| N1 | C2 | C9 | H18 | 0.7° | 0.3° |
| C1 | N1 | C2 | C9 | 5.2° | 24.7° |
| N1 | C1 | C10 | O1 | 175.4° | 179.7° |
| N1 | C1 | C10 | C18 | 155.4° | 0.3° |
| C16 | C17 | C18 | C10 | 0.5° | 0.5° |
| C16 | C17 | C18 | H8 | 180.0° | 179.8° |
| C17 | C16 | C15 | H6 | 179.7° | 180.0° |
| C16 | C17 | C18 | H9 | 179.6° | 179.7° |
| C2 | C9 | C8 | C7 | 0.7° | 0.0° |
| C2 | C9 | C8 | H18 | 180.0° | 180.0° |
| C2 | C9 | C8 | H17 | 179.4° | 180.0° |
| C9 | C2 | N1 | H19 | 174.8° | 155.3° |
| C1 | C10 | C18 | C17 | 179.5° | 179.8° |
| C1 | C10 | C18 | H9 | 0.6° | 0.0° |
| C10 | C1 | N1 | H19 | 21.0° | 5.8° |
| C18 | C10 | C1 | O1 | 20.1° | 180.0° |
| C10 | C18 | C17 | H9 | 180.0° | 179.8° |
| C10 | C18 | C17 | H8 | 179.5° | 179.7° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C8 | C7 | C6 | H15 | 179.7° | 180.0° |
| C7 | C8 | C9 | H18 | 179.3° | 180.0° |
| O1 | C1 | N1 | H19 | 163.8° | 174.4° |
| C18 | C17 | C16 | H7 | 179.6° | 179.8° |
| C9 | C8 | C7 | H16 | 179.9° | 180.0° |
| H1 | C12 | C13 | H2 | 1.0° | 0.0° |
| H1 | C12 | C13 | H3 | 142.0° | 145.0° |
| H1 | C12 | C14 | H4 | 142.0° | 145.0° |
| H1 | C12 | C14 | H5 | 0.9° | 0.0° |
| H2 | C13 | C14 | H4 | 141.0° | 145.1° |
| H2 | C13 | C14 | H5 | 0.0° | 0.0° |
| H3 | C13 | C14 | H4 | 0.0° | 0.1° |
| H3 | C13 | C14 | H5 | 141.0° | 145.0° |
| H6 | C15 | C16 | H7 | 0.3° | 0.1° |
| H7 | C16 | C17 | H8 | 0.3° | 0.0° |
| H8 | C17 | C18 | H9 | 0.5° | 0.1° |
| H10 | C4 | C5 | H12 | 60.2° | 60.0° |
| H10 | C4 | C5 | H13 | 59.8° | 60.0° |
| H10 | C4 | C5 | H14 | 179.8° | 180.0° |
| H11 | C4 | C5 | H12 | 60.2° | 60.0° |
| H11 | C4 | C5 | H13 | 179.8° | 180.0° |
| H11 | C4 | C5 | H14 | 59.8° | 60.0° |
| H12 | C5 | H13 | H14 | 120.0° | 120.0° |
| H15 | C6 | C7 | H16 | 0.3° | 0.0° |
| H16 | C7 | C8 | H17 | 0.1° | 0.0° |
| H17 | C8 | C9 | H18 | 0.7° | 0.0° |
