URH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| O3 | C7 | doub | 1.22Å | 1.23Å | |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C12 | C15 | sing | 1.48Å | 1.52Å | |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| O4 | C15 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.52Å | |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.7° | 120.2° |
| C10 | C11 | C12 | 120.8° | 119.8° |
| C11 | C10 | H10 | 119.6° | 119.9° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C10 | C9 | C8 | 120.9° | 119.9° |
| C10 | C9 | C14 | 118.0° | 120.3° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C9 | C8 | N2 | 113.7° | 109.4° |
| C8 | C9 | C14 | 121.1° | 119.8° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H9 | 108.4° | 109.5° |
| C8 | N2 | C7 | 121.5° | 120.0° |
| C8 | N2 | H7 | 119.2° | 120.0° |
| N2 | C8 | H8 | 108.4° | 109.5° |
| N2 | C8 | H9 | 108.4° | 109.4° |
| C11 | C12 | C15 | 120.7° | 120.1° |
| C11 | C12 | C13 | 118.4° | 119.8° |
| C12 | C11 | H11 | 119.6° | 120.1° |
| C9 | C14 | C13 | 120.7° | 120.2° |
| C9 | C14 | H13 | 119.6° | 119.9° |
| N2 | C7 | O3 | 122.6° | 120.0° |
| N2 | C7 | C4 | 117.8° | 120.0° |
| C7 | N2 | H7 | 119.2° | 120.0° |
| O3 | C7 | C4 | 119.6° | 120.0° |
| C7 | C4 | C3 | 122.0° | 120.1° |
| C7 | C4 | C5 | 118.8° | 120.2° |
| C15 | C12 | C13 | 120.8° | 120.1° |
| C12 | C15 | O4 | 119.9° | 120.0° |
| C12 | C15 | C16 | 120.2° | 120.0° |
| C12 | C13 | C14 | 121.3° | 119.8° |
| C12 | C13 | H12 | 119.4° | 120.1° |
| C14 | C13 | H12 | 119.3° | 120.0° |
| C13 | C14 | H13 | 119.7° | 119.9° |
| O4 | C15 | C16 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.2° | 119.7° |
| C4 | C3 | C2 | 120.1° | 119.8° |
| C4 | C3 | H6 | 120.0° | 120.1° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H4 | 119.7° | 120.1° |
| C15 | C16 | C17 | 121.1° | 120.2° |
| C15 | C16 | C21 | 120.3° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.2° |
| C3 | C2 | H3 | 120.2° | 119.9° |
| C2 | C3 | H6 | 120.0° | 120.1° |
| C5 | C6 | C1 | 119.6° | 120.1° |
| C6 | C5 | H4 | 119.6° | 120.0° |
| C5 | C6 | H5 | 120.2° | 119.9° |
| C16 | C17 | C18 | 120.9° | 119.8° |
| C17 | C16 | C21 | 118.5° | 119.7° |
| C16 | C17 | H14 | 119.5° | 120.1° |
| C17 | C18 | C19 | 119.7° | 120.2° |
| C18 | C17 | H14 | 119.5° | 120.1° |
| C17 | C18 | H15 | 120.1° | 119.9° |
| C2 | C1 | C6 | 120.8° | 120.4° |
| C2 | C1 | S1 | 120.1° | 119.8° |
| C1 | C2 | H3 | 120.2° | 120.0° |
| C6 | C1 | S1 | 119.0° | 119.8° |
| C1 | C6 | H5 | 120.2° | 120.0° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | H18 | 119.6° | 120.1° |
| C1 | S1 | N1 | 108.4° | 107.2° |
| C1 | S1 | O1 | 107.0° | 106.4° |
| C1 | S1 | O2 | 106.3° | 106.4° |
| N1 | S1 | O1 | 109.1° | 106.4° |
| N1 | S1 | O2 | 106.8° | 106.4° |
| S1 | N1 | H1 | 109.5° | 120.1° |
| S1 | N1 | H2 | 109.5° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C19 | C18 | H15 | 120.1° | 119.9° |
| C18 | C19 | H16 | 120.1° | 119.9° |
| O1 | S1 | O2 | 118.8° | 123.2° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C21 | C20 | H17 | 119.9° | 120.0° |
| C20 | C21 | H18 | 119.6° | 120.0° |
| C20 | C19 | H16 | 120.1° | 119.9° |
| C19 | C20 | H17 | 119.9° | 119.9° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | C14 | 0.5° | 0.3° |
| C10 | C11 | C12 | C15 | 178.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C9 | C8 | C14 | 179.9° | 179.8° |
| C10 | C9 | C8 | N2 | 157.9° | 89.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.5° | 0.5° |
| C10 | C9 | C8 | H8 | 37.3° | 150.3° |
| C10 | C9 | C8 | H9 | 81.4° | 30.2° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C9 | C14 | H13 | 179.5° | 179.7° |
| C9 | C8 | N2 | H8 | 120.6° | 120.0° |
| C9 | C8 | N2 | H9 | 120.7° | 119.9° |
| C9 | C8 | N2 | C7 | 84.6° | 180.0° |
| C8 | C9 | C14 | C13 | 179.4° | 179.7° |
| C9 | C8 | N2 | H7 | 95.4° | 0.0° |
| C9 | C8 | H8 | H9 | 118.1° | 120.0° |
| C8 | C9 | C10 | H10 | 0.6° | 0.0° |
| C8 | C9 | C14 | H13 | 0.6° | 0.1° |
| N2 | C8 | C9 | C14 | 22.2° | 90.0° |
| C8 | N2 | C7 | H7 | 180.0° | 180.0° |
| C8 | N2 | C7 | O3 | 11.2° | 0.1° |
| C8 | N2 | C7 | C4 | 168.6° | 180.0° |
| N2 | C8 | H8 | H9 | 118.1° | 120.0° |
| C11 | C12 | C15 | C13 | 179.2° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C15 | O4 | 41.9° | 7.5° |
| C11 | C12 | C15 | C16 | 137.5° | 172.5° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 179.7° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.5° |
| C9 | C14 | C13 | H13 | 180.0° | 179.8° |
| C14 | C9 | C8 | H8 | 142.8° | 30.0° |
| C14 | C9 | C8 | H9 | 98.5° | 150.0° |
| C14 | C9 | C10 | H10 | 179.5° | 179.8° |
| C9 | C14 | C13 | H12 | 179.9° | 179.8° |
| N2 | C7 | O3 | C4 | 179.8° | 180.0° |
| N2 | C7 | C4 | C3 | 0.6° | 180.0° |
| N2 | C7 | C4 | C5 | 179.1° | 0.0° |
| C7 | N2 | C8 | H8 | 36.0° | 60.0° |
| C7 | N2 | C8 | H9 | 154.7° | 60.1° |
| O3 | C7 | C4 | C3 | 179.6° | 0.0° |
| O3 | C7 | C4 | C5 | 0.7° | 179.9° |
| O3 | C7 | N2 | H7 | 168.8° | 180.0° |
| C7 | C4 | C3 | C5 | 179.7° | 180.0° |
| C7 | C4 | C3 | C2 | 179.5° | 180.0° |
| C7 | C4 | C5 | C6 | 179.3° | 179.7° |
| C7 | C4 | C5 | H4 | 0.7° | 0.1° |
| C7 | C4 | C3 | H6 | 0.5° | 0.0° |
| C4 | C7 | N2 | H7 | 11.4° | 0.0° |
| C15 | C12 | C13 | C14 | 178.9° | 179.8° |
| C12 | C15 | O4 | C16 | 179.4° | 180.0° |
| C12 | C15 | C16 | C17 | 36.1° | 34.2° |
| C12 | C15 | C16 | C21 | 143.7° | 146.1° |
| C15 | C12 | C11 | H11 | 1.1° | 0.0° |
| C15 | C12 | C13 | H12 | 1.2° | 0.1° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C13 | C12 | C15 | O4 | 138.9° | 172.5° |
| C13 | C12 | C15 | C16 | 41.7° | 7.5° |
| C13 | C12 | C11 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | H13 | 179.9° | 179.7° |
| O4 | C15 | C16 | C17 | 143.4° | 145.9° |
| O4 | C15 | C16 | C21 | 36.9° | 33.9° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H3 | 179.8° | 179.7° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | H6 | 179.8° | 180.0° |
| C15 | C16 | C17 | C21 | 179.8° | 179.7° |
| C15 | C16 | C17 | C18 | 179.6° | 180.0° |
| C15 | C16 | C21 | C20 | 179.6° | 179.7° |
| C15 | C16 | C17 | H14 | 0.4° | 0.0° |
| C15 | C16 | C21 | H18 | 0.4° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.8° |
| C3 | C2 | C1 | C6 | 0.4° | 0.2° |
| C3 | C2 | C1 | S1 | 178.9° | 179.8° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C5 | C6 | C1 | H5 | 180.0° | 179.5° |
| C5 | C6 | C1 | S1 | 179.1° | 179.5° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.5° |
| C16 | C17 | C18 | H15 | 179.9° | 180.0° |
| C17 | C16 | C21 | H18 | 179.9° | 179.7° |
| C18 | C17 | C16 | C21 | 0.2° | 0.3° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H16 | 179.9° | 180.0° |
| C2 | C1 | C6 | S1 | 179.4° | 180.0° |
| C2 | C1 | S1 | N1 | 44.2° | 90.0° |
| C2 | C1 | S1 | O1 | 161.7° | 156.5° |
| C2 | C1 | S1 | O2 | 70.4° | 23.5° |
| C2 | C1 | C6 | H5 | 179.7° | 180.0° |
| C1 | C2 | C3 | H6 | 179.8° | 180.0° |
| C6 | C1 | S1 | N1 | 135.2° | 90.0° |
| C6 | C1 | S1 | O1 | 17.6° | 23.5° |
| C6 | C1 | S1 | O2 | 110.3° | 156.5° |
| C6 | C1 | C2 | H3 | 179.6° | 180.0° |
| C1 | C6 | C5 | H4 | 179.8° | 179.7° |
| C16 | C21 | C20 | H18 | 180.0° | 179.8° |
| C16 | C21 | C20 | C19 | 0.0° | 0.6° |
| C21 | C16 | C17 | H14 | 179.8° | 179.7° |
| C16 | C21 | C20 | H17 | 180.0° | 179.7° |
| C1 | S1 | N1 | O1 | 116.2° | 113.5° |
| C1 | S1 | N1 | O2 | 114.2° | 113.5° |
| C1 | S1 | O1 | O2 | 120.2° | 122.9° |
| C1 | S1 | N1 | H1 | 180.0° | 0.0° |
| C1 | S1 | N1 | H2 | 60.0° | 179.7° |
| S1 | C1 | C2 | H3 | 1.0° | 0.0° |
| S1 | C1 | C6 | H5 | 0.9° | 0.0° |
| N1 | S1 | O1 | O2 | 122.7° | 123.0° |
| S1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C18 | C19 | C20 | C21 | 0.1° | 0.3° |
| C18 | C19 | C20 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | H14 | 179.9° | 180.0° |
| C18 | C19 | C20 | H17 | 179.9° | 180.0° |
| O1 | S1 | N1 | H1 | 63.8° | 113.5° |
| O1 | S1 | N1 | H2 | 56.2° | 66.2° |
| C21 | C20 | C19 | H17 | 180.0° | 179.7° |
| C21 | C20 | C19 | H16 | 179.9° | 179.7° |
| O2 | S1 | N1 | H1 | 65.8° | 113.6° |
| O2 | S1 | N1 | H2 | 174.2° | 66.7° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C19 | C20 | C21 | H18 | 180.0° | 179.7° |
| H3 | C2 | C3 | H6 | 0.2° | 0.3° |
| H4 | C5 | C6 | H5 | 0.1° | 0.2° |
| H7 | N2 | C8 | H8 | 144.0° | 120.0° |
| H7 | N2 | C8 | H9 | 25.3° | 120.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H12 | C13 | C14 | H13 | 0.1° | 0.0° |
| H14 | C17 | C18 | H15 | 0.1° | 0.0° |
| H15 | C18 | C19 | H16 | 0.1° | 0.0° |
| H16 | C19 | C20 | H17 | 0.1° | 0.0° |
| H17 | C20 | C21 | H18 | 0.0° | 0.0° |
