URK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | sing | 1.22Å | 1.22Å | |
| O2 | N1 | doub | 1.22Å | 1.22Å | |
| N1 | C8 | sing | 1.48Å | 1.44Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | O5 | sing | 1.36Å | 1.37Å | |
| C16 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C17 | O5 | sing | 1.43Å | 1.43Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| O6 | C11 | doub | 1.21Å | 1.24Å | |
| C14 | O4 | sing | 1.36Å | 1.37Å | |
| C11 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | O1 | sing | 1.45Å | 1.45Å | |
| O4 | C15 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | O7 | doub | 1.22Å | 1.20Å | |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C1 | doub | 1.33Å | 1.49Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | O2 | 123.7° | 120.0° |
| O3 | N1 | C8 | 117.4° | 120.0° |
| O2 | N1 | C8 | 118.9° | 120.0° |
| N1 | C8 | C9 | 119.4° | 120.0° |
| N1 | C8 | C7 | 118.3° | 120.0° |
| C8 | C9 | C10 | 117.9° | 120.0° |
| C9 | C8 | C7 | 122.3° | 120.0° |
| C8 | C9 | H9 | 121.0° | 120.0° |
| C9 | C10 | C5 | 121.2° | 120.0° |
| C10 | C9 | H9 | 121.0° | 120.0° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C8 | C7 | C6 | 118.2° | 120.0° |
| C8 | C7 | H8 | 120.9° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C19 | C18 | C16 | 120.3° | 120.0° |
| C19 | C18 | H20 | 119.9° | 120.0° |
| C18 | C19 | H21 | 119.9° | 119.9° |
| C19 | C20 | C13 | 121.4° | 120.1° |
| C20 | C19 | H21 | 119.8° | 120.0° |
| C19 | C20 | H22 | 119.3° | 120.0° |
| C18 | C16 | O5 | 125.2° | 120.1° |
| C18 | C16 | C14 | 119.2° | 119.9° |
| C16 | C18 | H20 | 119.9° | 120.0° |
| C10 | C5 | C6 | 119.3° | 120.0° |
| C10 | C5 | C4 | 120.8° | 120.0° |
| C5 | C10 | H10 | 119.4° | 120.0° |
| C20 | C13 | C14 | 118.1° | 120.0° |
| C20 | C13 | C12 | 122.9° | 120.0° |
| C13 | C20 | H22 | 119.3° | 119.9° |
| C7 | C6 | C5 | 121.1° | 120.0° |
| C7 | C6 | H7 | 119.5° | 120.0° |
| C6 | C7 | H8 | 120.9° | 120.0° |
| O5 | C16 | C14 | 115.6° | 120.0° |
| C16 | O5 | C17 | 119.2° | 117.0° |
| C16 | C14 | C13 | 120.8° | 119.8° |
| C16 | C14 | O4 | 121.3° | 120.1° |
| C6 | C5 | C4 | 119.8° | 120.0° |
| C5 | C6 | H7 | 119.4° | 120.0° |
| C5 | C4 | C11 | 110.9° | 109.5° |
| C5 | C4 | O1 | 108.3° | 109.4° |
| C5 | C4 | H6 | 108.9° | 109.5° |
| C14 | C13 | C12 | 119.0° | 120.0° |
| C13 | C14 | O4 | 118.0° | 120.1° |
| C13 | C12 | N2 | 116.4° | 109.5° |
| C13 | C12 | H12 | 107.7° | 109.5° |
| C13 | C12 | H13 | 107.7° | 109.5° |
| O5 | C17 | H17 | 109.5° | 109.4° |
| O5 | C17 | H18 | 109.5° | 109.5° |
| O5 | C17 | H19 | 109.4° | 109.5° |
| C11 | N2 | C12 | 123.2° | 120.0° |
| N2 | C11 | O6 | 123.9° | 120.0° |
| N2 | C11 | C4 | 115.8° | 120.0° |
| C11 | N2 | H11 | 118.4° | 120.0° |
| C12 | N2 | H11 | 118.4° | 120.0° |
| N2 | C12 | H12 | 107.7° | 109.5° |
| N2 | C12 | H13 | 107.7° | 109.5° |
| O6 | C11 | C4 | 120.2° | 120.1° |
| C14 | O4 | C15 | 116.2° | 117.0° |
| C11 | C4 | O1 | 110.6° | 109.4° |
| C11 | C4 | H6 | 108.5° | 109.5° |
| C4 | O1 | C3 | 117.2° | 117.0° |
| O1 | C4 | H6 | 109.7° | 109.5° |
| O4 | C15 | H14 | 109.5° | 109.5° |
| O4 | C15 | H15 | 109.5° | 109.5° |
| O4 | C15 | H16 | 109.5° | 109.5° |
| O1 | C3 | O7 | 123.5° | 120.0° |
| O1 | C3 | C2 | 111.7° | 120.0° |
| O7 | C3 | C2 | 124.8° | 120.0° |
| C3 | C2 | C1 | 113.1° | 120.0° |
| C3 | C2 | H4 | 123.4° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 119.9° |
| C1 | C2 | H4 | 123.5° | 120.0° |
| H1 | C1 | H2 | 120.0° | 120.1° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.4° |
| H14 | C15 | H16 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.4° | 109.5° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | O2 | C8 | 178.6° | 180.0° |
| O3 | N1 | C8 | C9 | 89.3° | 0.0° |
| O3 | N1 | C8 | C7 | 88.5° | 180.0° |
| O2 | N1 | C8 | C9 | 92.0° | 180.0° |
| O2 | N1 | C8 | C7 | 90.1° | 0.0° |
| N1 | C8 | C9 | C7 | 177.8° | 180.0° |
| N1 | C8 | C9 | C10 | 179.3° | 179.8° |
| N1 | C8 | C7 | C6 | 179.0° | 180.0° |
| N1 | C8 | C7 | H8 | 1.1° | 0.0° |
| N1 | C8 | C9 | H9 | 0.7° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 1.0° | 0.5° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | H8 | 178.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.4° | 0.2° |
| C9 | C10 | C5 | H10 | 180.0° | 179.5° |
| C9 | C10 | C5 | C6 | 0.3° | 0.5° |
| C9 | C10 | C5 | C4 | 178.8° | 179.7° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H7 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 178.5° | 180.0° |
| C18 | C19 | C20 | H21 | 180.0° | 179.8° |
| C19 | C18 | C16 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C13 | 0.5° | 0.5° |
| C19 | C18 | C16 | O5 | 179.2° | 179.9° |
| C19 | C18 | C16 | C14 | 0.8° | 0.1° |
| C18 | C19 | C20 | H22 | 179.5° | 180.0° |
| C20 | C19 | C18 | C16 | 1.0° | 0.2° |
| C19 | C20 | C13 | H22 | 180.0° | 179.5° |
| C19 | C20 | C13 | C14 | 0.1° | 0.5° |
| C19 | C20 | C13 | C12 | 179.6° | 179.8° |
| C20 | C19 | C18 | H20 | 179.0° | 179.8° |
| C18 | C16 | O5 | C14 | 178.4° | 180.0° |
| C18 | C16 | C14 | C13 | 0.2° | 0.1° |
| C18 | C16 | O5 | C17 | 50.3° | 0.0° |
| C18 | C16 | C14 | O4 | 179.6° | 180.0° |
| C16 | C18 | C19 | H21 | 179.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.0° | 0.3° |
| C10 | C5 | C6 | C4 | 179.2° | 179.8° |
| C10 | C5 | C4 | C11 | 32.1° | 80.2° |
| C10 | C5 | C4 | O1 | 153.6° | 39.7° |
| C10 | C5 | C4 | H6 | 87.1° | 159.7° |
| C10 | C5 | C6 | H7 | 180.0° | 179.7° |
| C5 | C10 | C9 | H9 | 179.0° | 179.7° |
| C20 | C13 | C14 | C16 | 0.2° | 0.2° |
| C20 | C13 | C14 | C12 | 179.5° | 179.7° |
| C20 | C13 | C12 | N2 | 0.8° | 100.3° |
| C20 | C13 | C14 | O4 | 179.9° | 179.7° |
| C20 | C13 | C12 | H12 | 121.8° | 139.7° |
| C20 | C13 | C12 | H13 | 120.2° | 19.7° |
| C13 | C20 | C19 | H21 | 179.5° | 179.7° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.2° | 180.0° |
| O5 | C16 | C14 | C13 | 178.8° | 180.0° |
| O5 | C16 | C14 | O4 | 1.1° | 0.1° |
| C16 | O5 | C17 | H17 | 180.0° | 180.0° |
| C16 | O5 | C17 | H18 | 60.0° | 60.0° |
| C16 | O5 | C17 | H19 | 60.0° | 60.0° |
| O5 | C16 | C18 | H20 | 0.8° | 0.0° |
| C16 | C14 | C13 | O4 | 179.9° | 179.9° |
| C16 | C14 | C13 | C12 | 179.7° | 180.0° |
| C14 | C16 | O5 | C17 | 131.2° | 180.0° |
| C16 | C14 | O4 | C15 | 84.0° | 89.9° |
| C14 | C16 | C18 | H20 | 179.2° | 180.0° |
| C6 | C5 | C4 | C11 | 147.0° | 100.0° |
| C6 | C5 | C4 | O1 | 25.5° | 140.0° |
| C6 | C5 | C4 | H6 | 93.7° | 20.1° |
| C5 | C6 | C7 | H8 | 179.7° | 179.9° |
| C6 | C5 | C10 | H10 | 179.7° | 179.9° |
| C5 | C4 | C11 | N2 | 100.8° | 65.0° |
| C5 | C4 | C11 | O6 | 74.8° | 114.9° |
| C5 | C4 | C11 | O1 | 120.1° | 119.9° |
| C5 | C4 | C11 | H6 | 119.5° | 120.1° |
| C5 | C4 | O1 | H6 | 118.8° | 120.0° |
| C5 | C4 | O1 | C3 | 158.4° | 150.0° |
| C4 | C5 | C6 | H7 | 0.8° | 0.0° |
| C4 | C5 | C10 | H10 | 1.1° | 0.2° |
| C14 | C13 | C12 | N2 | 179.7° | 80.0° |
| C13 | C14 | O4 | C15 | 96.1° | 90.0° |
| C14 | C13 | C12 | H12 | 58.7° | 40.0° |
| C14 | C13 | C12 | H13 | 59.3° | 160.0° |
| C14 | C13 | C20 | H22 | 179.9° | 180.0° |
| C13 | C12 | N2 | C11 | 119.6° | 180.0° |
| C13 | C12 | N2 | H12 | 121.0° | 120.0° |
| C13 | C12 | N2 | H13 | 121.0° | 120.0° |
| C12 | C13 | C14 | O4 | 0.4° | 0.0° |
| C13 | C12 | N2 | H11 | 60.4° | 0.1° |
| C13 | C12 | H12 | H13 | 116.9° | 120.0° |
| C12 | C13 | C20 | H22 | 0.4° | 0.3° |
| O5 | C17 | H17 | H18 | 120.0° | 120.0° |
| O5 | C17 | H17 | H19 | 120.0° | 120.0° |
| O5 | C17 | H18 | H19 | 120.0° | 120.0° |
| C11 | N2 | C12 | H11 | 180.0° | 180.0° |
| N2 | C11 | O6 | C4 | 175.2° | 180.0° |
| N2 | C11 | C4 | O1 | 139.1° | 175.0° |
| N2 | C11 | C4 | H6 | 18.8° | 55.0° |
| C11 | N2 | C12 | H12 | 119.4° | 60.0° |
| C11 | N2 | C12 | H13 | 1.4° | 60.0° |
| C12 | N2 | C11 | O6 | 58.9° | 0.0° |
| C12 | N2 | C11 | C4 | 125.7° | 180.0° |
| N2 | C12 | H12 | H13 | 116.9° | 120.0° |
| O6 | C11 | C4 | O1 | 45.3° | 5.0° |
| O6 | C11 | C4 | H6 | 165.6° | 125.0° |
| O6 | C11 | N2 | H11 | 121.1° | 180.0° |
| C14 | O4 | C15 | H14 | 180.0° | 180.0° |
| C14 | O4 | C15 | H15 | 60.0° | 60.0° |
| C14 | O4 | C15 | H16 | 60.0° | 60.0° |
| C11 | C4 | O1 | H6 | 119.6° | 120.0° |
| C11 | C4 | O1 | C3 | 80.0° | 90.0° |
| C4 | C11 | N2 | H11 | 54.4° | 0.0° |
| C4 | O1 | C3 | O7 | 19.3° | 0.0° |
| C4 | O1 | C3 | C2 | 159.3° | 180.0° |
| O4 | C15 | H14 | H15 | 120.0° | 120.0° |
| O4 | C15 | H14 | H16 | 120.0° | 120.1° |
| O4 | C15 | H15 | H16 | 120.0° | 120.0° |
| O1 | C3 | O7 | C2 | 178.4° | 180.0° |
| O1 | C3 | C2 | C1 | 83.0° | 180.0° |
| O1 | C3 | C2 | H4 | 97.0° | 0.0° |
| C3 | O1 | C4 | H6 | 39.6° | 30.0° |
| O7 | C3 | C2 | C1 | 98.4° | 0.0° |
| O7 | C3 | C2 | H4 | 81.6° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C1 | H1 | H2 | 180.0° | 179.7° |
| H1 | C1 | C2 | H4 | 180.0° | 180.0° |
| H2 | C1 | C2 | H4 | 0.0° | 0.3° |
| H7 | C6 | C7 | H8 | 0.4° | 0.1° |
| H9 | C9 | C10 | H10 | 1.0° | 0.2° |
| H11 | N2 | C12 | H12 | 60.6° | 120.0° |
| H11 | N2 | C12 | H13 | 178.6° | 119.9° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.1° |
| H20 | C18 | C19 | H21 | 1.0° | 0.0° |
| H21 | C19 | C20 | H22 | 0.5° | 0.2° |
