URJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| C28 | N30 | doub | 1.32Å | 1.33Å | Aromatic |
| C28 | N27 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | N23 | sing | 1.47Å | 1.49Å | |
| N30 | C24 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | C18 | sing | 1.51Å | 1.52Å | |
| N27 | C26 | doub | 1.33Å | 1.34Å | Aromatic |
| C24 | N23 | sing | 1.39Å | 1.42Å | |
| C24 | C25 | doub | 1.40Å | 1.43Å | Aromatic |
| N23 | C17 | sing | 1.40Å | 1.42Å | |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| N19 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| N10 | C11 | sing | 1.46Å | 1.48Å | |
| N10 | C8 | sing | 1.35Å | 1.37Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C8 | O9 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | N30 | 120.0° | 119.1° |
| C29 | C28 | N27 | 118.8° | 119.1° |
| C28 | C29 | H20 | 109.5° | 109.5° |
| C28 | C29 | H21 | 109.5° | 109.5° |
| C28 | C29 | H22 | 109.5° | 109.5° |
| C22 | C21 | C20 | 113.8° | 108.9° |
| C21 | C22 | N23 | 107.0° | 107.8° |
| C22 | C21 | H10 | 108.4° | 109.6° |
| C22 | C21 | H11 | 108.4° | 109.6° |
| C21 | C22 | H16 | 110.1° | 109.7° |
| C21 | C22 | H17 | 110.1° | 109.8° |
| C21 | C20 | C18 | 114.4° | 110.5° |
| C20 | C21 | H10 | 108.4° | 109.5° |
| C20 | C21 | H11 | 108.4° | 109.6° |
| C21 | C20 | H14 | 108.2° | 109.3° |
| C21 | C20 | H15 | 108.2° | 109.2° |
| N30 | C28 | N27 | 121.2° | 121.9° |
| C28 | N30 | C24 | 123.6° | 120.6° |
| C28 | N27 | C26 | 120.0° | 121.0° |
| C22 | N23 | C24 | 122.6° | 120.6° |
| C22 | N23 | C17 | 110.7° | 118.8° |
| N23 | C22 | H16 | 110.1° | 109.8° |
| N23 | C22 | H17 | 110.1° | 109.8° |
| N30 | C24 | N23 | 119.9° | 120.5° |
| N30 | C24 | C25 | 115.2° | 119.0° |
| C20 | C18 | C17 | 120.3° | 121.2° |
| C20 | C18 | N19 | 118.8° | 118.8° |
| C18 | C20 | H14 | 108.2° | 109.3° |
| C18 | C20 | H15 | 108.2° | 109.3° |
| N27 | C26 | C25 | 120.6° | 119.2° |
| N27 | C26 | H19 | 119.7° | 120.4° |
| N23 | C24 | C25 | 124.9° | 120.5° |
| C24 | N23 | C17 | 126.6° | 120.6° |
| C24 | C25 | C26 | 119.3° | 118.3° |
| C24 | C25 | H18 | 120.3° | 120.9° |
| N23 | C17 | C18 | 117.8° | 121.1° |
| N23 | C17 | C16 | 124.3° | 119.4° |
| C17 | C18 | N19 | 120.9° | 120.0° |
| C18 | C17 | C16 | 117.9° | 119.5° |
| C18 | N19 | C14 | 122.2° | 122.1° |
| C26 | C25 | H18 | 120.3° | 120.8° |
| C25 | C26 | H19 | 119.7° | 120.5° |
| C17 | C16 | C15 | 119.2° | 118.4° |
| C17 | C16 | H9 | 120.4° | 120.8° |
| N19 | C14 | C15 | 120.3° | 121.0° |
| N19 | C14 | C11 | 120.4° | 119.5° |
| C16 | C15 | C14 | 119.6° | 119.0° |
| C16 | C15 | H8 | 120.2° | 120.5° |
| C15 | C16 | H9 | 120.4° | 120.8° |
| C15 | C14 | C11 | 119.2° | 119.5° |
| C14 | C15 | H8 | 120.2° | 120.5° |
| C14 | C11 | N10 | 112.1° | 115.6° |
| C14 | C11 | C12 | 118.9° | 117.5° |
| C14 | C11 | C13 | 118.7° | 117.5° |
| C6 | C7 | C2 | 120.4° | 120.1° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C7 | C6 | H3 | 119.7° | 120.0° |
| C6 | C7 | H4 | 119.8° | 119.9° |
| C7 | C2 | F1 | 119.7° | 119.9° |
| C7 | C2 | C3 | 119.9° | 120.2° |
| C2 | C7 | H4 | 119.8° | 119.9° |
| C6 | C5 | C8 | 120.8° | 120.1° |
| C6 | C5 | C4 | 118.4° | 119.8° |
| C5 | C6 | H3 | 119.7° | 120.1° |
| C11 | N10 | C8 | 123.4° | 120.0° |
| N10 | C11 | C12 | 118.5° | 117.5° |
| N10 | C11 | C13 | 119.5° | 117.5° |
| C11 | N10 | H5 | 118.3° | 120.0° |
| N10 | C8 | C5 | 121.8° | 120.0° |
| N10 | C8 | O9 | 122.0° | 120.0° |
| C8 | N10 | H5 | 118.3° | 120.0° |
| C12 | C11 | C13 | 60.0° | 60.0° |
| C11 | C12 | C13 | 60.0° | 60.0° |
| C11 | C12 | H6 | 120.0° | 117.5° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C11 | C13 | H12 | 120.0° | 117.4° |
| C11 | C13 | H13 | 120.0° | 117.6° |
| F1 | C2 | C3 | 120.5° | 119.8° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H1 | 119.8° | 119.9° |
| C8 | C5 | C4 | 120.8° | 120.1° |
| C5 | C8 | O9 | 116.3° | 120.0° |
| C5 | C4 | C3 | 120.4° | 119.9° |
| C5 | C4 | H2 | 119.8° | 120.1° |
| C13 | C12 | H6 | 120.0° | 117.4° |
| C13 | C12 | H7 | 120.0° | 117.5° |
| C12 | C13 | H12 | 120.0° | 117.5° |
| C12 | C13 | H13 | 120.0° | 117.5° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| H6 | C12 | H7 | 109.5° | 115.6° |
| H10 | C21 | H11 | 109.4° | 109.6° |
| H12 | C13 | H13 | 109.5° | 115.6° |
| H14 | C20 | H15 | 109.5° | 109.2° |
| H16 | C22 | H17 | 109.5° | 109.9° |
| H20 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H22 | 109.4° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | N30 | N27 | 179.6° | 179.5° |
| C29 | C28 | N30 | C24 | 180.0° | 180.0° |
| C29 | C28 | N27 | C26 | 179.7° | 179.7° |
| C28 | C29 | H20 | H21 | 120.0° | 120.0° |
| C28 | C29 | H20 | H22 | 120.0° | 120.1° |
| C28 | C29 | H21 | H22 | 120.0° | 120.0° |
| C22 | C21 | C20 | H10 | 120.7° | 119.9° |
| C22 | C21 | C20 | H11 | 120.7° | 119.9° |
| C21 | C22 | N23 | H16 | 119.6° | 119.5° |
| C21 | C22 | N23 | H17 | 119.6° | 119.6° |
| C22 | C21 | C20 | C18 | 4.3° | 51.6° |
| C21 | C22 | N23 | C24 | 108.9° | 135.5° |
| C21 | C22 | N23 | C17 | 68.5° | 44.4° |
| C22 | C21 | H10 | H11 | 118.0° | 120.3° |
| C22 | C21 | C20 | H14 | 125.0° | 68.7° |
| C22 | C21 | C20 | H15 | 116.4° | 171.8° |
| C21 | C22 | H16 | H17 | 121.1° | 120.8° |
| C20 | C21 | C22 | N23 | 46.5° | 63.1° |
| C21 | C20 | C18 | H14 | 120.8° | 120.3° |
| C21 | C20 | C18 | H15 | 120.7° | 120.2° |
| C21 | C20 | C18 | C17 | 21.6° | 21.0° |
| C21 | C20 | C18 | N19 | 158.6° | 159.3° |
| C20 | C21 | H10 | H11 | 118.0° | 120.3° |
| C21 | C20 | H14 | H15 | 117.7° | 119.4° |
| C20 | C21 | C22 | H16 | 73.2° | 56.4° |
| C20 | C21 | C22 | H17 | 166.1° | 177.3° |
| N30 | C28 | N27 | C26 | 0.1° | 0.2° |
| C28 | N30 | C24 | N23 | 179.9° | 179.7° |
| C28 | N30 | C24 | C25 | 0.6° | 0.5° |
| N30 | C28 | C29 | H20 | 0.0° | 90.0° |
| N30 | C28 | C29 | H21 | 120.0° | 150.0° |
| N30 | C28 | C29 | H22 | 120.0° | 30.0° |
| N27 | C28 | N30 | C24 | 0.4° | 0.5° |
| C28 | N27 | C26 | C25 | 0.1° | 0.1° |
| C28 | N27 | C26 | H19 | 179.9° | 180.0° |
| N27 | C28 | C29 | H20 | 179.6° | 90.4° |
| N27 | C28 | C29 | H21 | 59.6° | 29.6° |
| N27 | C28 | C29 | H22 | 60.4° | 149.5° |
| C22 | N23 | C24 | N30 | 2.3° | 92.8° |
| C22 | N23 | C24 | C17 | 177.0° | 180.0° |
| C22 | N23 | C24 | C25 | 178.3° | 87.4° |
| C22 | N23 | C17 | C18 | 45.4° | 13.5° |
| C22 | N23 | C17 | C16 | 131.7° | 166.7° |
| N23 | C22 | C21 | H10 | 74.2° | 177.0° |
| N23 | C22 | C21 | H11 | 167.1° | 56.7° |
| N23 | C22 | H16 | H17 | 121.2° | 120.9° |
| N30 | C24 | N23 | C25 | 179.4° | 179.8° |
| N30 | C24 | N23 | C17 | 174.7° | 87.3° |
| N30 | C24 | C25 | C26 | 0.6° | 0.2° |
| N30 | C24 | C25 | H18 | 179.4° | 179.8° |
| C20 | C18 | C17 | N23 | 1.3° | 0.7° |
| C20 | C18 | C17 | N19 | 179.8° | 179.8° |
| C20 | C18 | C17 | C16 | 178.5° | 179.5° |
| C20 | C18 | N19 | C14 | 179.7° | 179.2° |
| C18 | C20 | C21 | H10 | 116.4° | 171.4° |
| C18 | C20 | C21 | H11 | 124.9° | 68.3° |
| C18 | C20 | H14 | H15 | 117.7° | 119.5° |
| N27 | C26 | C25 | C24 | 0.3° | 0.0° |
| N27 | C26 | C25 | H19 | 180.0° | 180.0° |
| N27 | C26 | C25 | H18 | 179.6° | 179.9° |
| C24 | N23 | C17 | C18 | 131.9° | 166.5° |
| N23 | C24 | C25 | C26 | 180.0° | 180.0° |
| C24 | N23 | C17 | C16 | 51.0° | 13.3° |
| C24 | N23 | C22 | H16 | 131.5° | 105.0° |
| C24 | N23 | C22 | H17 | 10.7° | 15.9° |
| N23 | C24 | C25 | H18 | 0.0° | 0.0° |
| C25 | C24 | N23 | C17 | 4.7° | 92.5° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C24 | C25 | C26 | H19 | 179.7° | 180.0° |
| N23 | C17 | C18 | C16 | 177.3° | 179.8° |
| N23 | C17 | C18 | N19 | 178.9° | 179.5° |
| N23 | C17 | C16 | C15 | 179.3° | 179.7° |
| N23 | C17 | C16 | H9 | 0.7° | 0.3° |
| C17 | N23 | C22 | H16 | 51.1° | 75.1° |
| C17 | N23 | C22 | H17 | 171.9° | 164.0° |
| C17 | C18 | N19 | C14 | 0.1° | 0.5° |
| C18 | C17 | C16 | C15 | 2.3° | 0.2° |
| C18 | C17 | C16 | H9 | 177.8° | 179.9° |
| C17 | C18 | C20 | H14 | 99.1° | 99.3° |
| C17 | C18 | C20 | H15 | 142.3° | 141.2° |
| N19 | C18 | C17 | C16 | 1.7° | 0.3° |
| C18 | N19 | C14 | C15 | 1.2° | 0.6° |
| C18 | N19 | C14 | C11 | 179.1° | 179.6° |
| N19 | C18 | C20 | H14 | 80.7° | 80.4° |
| N19 | C18 | C20 | H15 | 37.9° | 39.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 1.2° | 0.2° |
| C17 | C16 | C15 | H8 | 178.8° | 179.9° |
| N19 | C14 | C15 | C16 | 0.6° | 0.5° |
| N19 | C14 | C15 | C11 | 177.8° | 179.7° |
| N19 | C14 | C11 | N10 | 80.4° | 174.0° |
| N19 | C14 | C11 | C12 | 64.0° | 28.3° |
| N19 | C14 | C11 | C13 | 133.6° | 40.3° |
| N19 | C14 | C15 | H8 | 179.4° | 179.8° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C11 | 178.4° | 179.8° |
| C15 | C14 | C11 | N10 | 97.5° | 6.3° |
| C15 | C14 | C11 | C12 | 118.2° | 152.0° |
| C15 | C14 | C11 | C13 | 48.6° | 139.4° |
| C14 | C15 | C16 | H9 | 178.8° | 179.8° |
| C14 | C11 | N10 | C12 | 144.5° | 145.7° |
| C14 | C11 | N10 | C13 | 145.7° | 145.7° |
| C14 | C11 | N10 | C8 | 69.4° | 78.2° |
| C14 | C11 | C12 | C13 | 108.3° | 107.5° |
| C14 | C11 | N10 | H5 | 110.7° | 101.7° |
| C14 | C11 | C12 | H6 | 1.1° | 0.0° |
| C14 | C11 | C12 | H7 | 142.2° | 145.0° |
| C11 | C14 | C15 | H8 | 1.6° | 0.1° |
| C14 | C11 | C13 | H12 | 141.8° | 145.0° |
| C14 | C11 | C13 | H13 | 0.8° | 0.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | F1 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 0.3° | 0.0° |
| C7 | C6 | C5 | C8 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 1.2° | 0.0° |
| C2 | C7 | C6 | C5 | 0.9° | 0.0° |
| C7 | C2 | F1 | C3 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C7 | C6 | H3 | 179.1° | 180.0° |
| C6 | C5 | C8 | N10 | 36.1° | 0.1° |
| C6 | C5 | C8 | C4 | 178.3° | 179.9° |
| C6 | C5 | C8 | O9 | 143.5° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| C5 | C6 | C7 | H4 | 179.1° | 180.0° |
| C11 | N10 | C8 | H5 | 180.0° | 179.9° |
| N10 | C11 | C12 | C13 | 109.5° | 107.5° |
| C11 | N10 | C8 | C5 | 178.3° | 174.3° |
| C11 | N10 | C8 | O9 | 1.3° | 5.8° |
| N10 | C11 | C12 | H6 | 141.0° | 145.1° |
| N10 | C11 | C12 | H7 | 0.1° | 0.0° |
| N10 | C11 | C13 | H12 | 1.7° | 0.0° |
| N10 | C11 | C13 | H13 | 142.7° | 145.0° |
| C8 | N10 | C11 | C12 | 146.1° | 67.5° |
| C8 | N10 | C11 | C13 | 76.4° | 136.1° |
| N10 | C8 | C5 | O9 | 179.6° | 179.9° |
| N10 | C8 | C5 | C4 | 145.6° | 180.0° |
| C11 | C12 | C13 | H6 | 109.5° | 107.5° |
| C11 | C12 | C13 | H7 | 109.5° | 107.5° |
| C12 | C11 | N10 | H5 | 33.9° | 112.6° |
| C11 | C12 | H6 | H7 | 144.8° | 145.7° |
| C12 | C11 | C13 | H12 | 109.5° | 107.5° |
| C12 | C11 | C13 | H13 | 109.5° | 107.5° |
| C13 | C11 | N10 | H5 | 103.6° | 44.0° |
| C11 | C13 | H12 | H13 | 144.7° | 145.7° |
| F1 | C2 | C3 | C4 | 179.9° | 179.7° |
| F1 | C2 | C3 | H1 | 0.1° | 0.2° |
| F1 | C2 | C7 | H4 | 0.4° | 0.2° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C2 | C7 | H4 | 179.7° | 180.0° |
| C8 | C5 | C4 | C3 | 179.2° | 179.9° |
| C8 | C5 | C4 | H2 | 0.8° | 0.0° |
| C8 | C5 | C6 | H3 | 0.5° | 0.1° |
| C5 | C8 | N10 | H5 | 1.8° | 5.6° |
| C4 | C5 | C8 | O9 | 34.8° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H3 | 178.8° | 180.0° |
| C13 | C12 | H6 | H7 | 144.7° | 145.7° |
| C12 | C13 | H12 | H13 | 144.8° | 145.7° |
| O9 | C8 | N10 | H5 | 178.7° | 174.3° |
| H1 | C3 | C4 | H2 | 0.3° | 0.1° |
| H3 | C6 | C7 | H4 | 0.9° | 0.0° |
| H6 | C12 | C13 | H12 | 141.1° | 145.0° |
| H6 | C12 | C13 | H13 | 0.0° | 0.0° |
| H7 | C12 | C13 | H12 | 0.0° | 0.0° |
| H7 | C12 | C13 | H13 | 141.1° | 145.0° |
| H8 | C15 | C16 | H9 | 1.2° | 0.1° |
| H10 | C21 | C20 | H14 | 4.4° | 51.1° |
| H10 | C21 | C20 | H15 | 122.9° | 68.3° |
| H10 | C21 | C22 | H16 | 166.2° | 63.5° |
| H10 | C21 | C22 | H17 | 45.4° | 57.4° |
| H11 | C21 | C20 | H14 | 114.3° | 171.4° |
| H11 | C21 | C20 | H15 | 4.2° | 52.0° |
| H11 | C21 | C22 | H16 | 47.5° | 176.2° |
| H11 | C21 | C22 | H17 | 73.3° | 62.9° |
| H18 | C25 | C26 | H19 | 0.3° | 0.0° |
| H20 | C29 | H21 | H22 | 120.0° | 119.9° |
