6UJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| O | C4 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.35Å | 1.37Å | |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.42Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C14 | doub | 1.41Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C15 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.43Å | |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 121.1° | 121.1° |
| C7 | C6 | C5 | 120.7° | 120.8° |
| C6 | C7 | H2 | 119.5° | 119.4° |
| C7 | C6 | H12 | 119.6° | 119.7° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C8 | C7 | H2 | 119.4° | 119.5° |
| C7 | C8 | H11 | 119.6° | 120.0° |
| O | C4 | N2 | 121.7° | 120.0° |
| O | C4 | N1 | 122.7° | 120.0° |
| C6 | C5 | N2 | 117.9° | 120.3° |
| C6 | C5 | C14 | 120.1° | 119.4° |
| C5 | C6 | H12 | 119.7° | 119.6° |
| C | C1 | N | 117.3° | 119.0° |
| C | C1 | N3 | 116.8° | 118.9° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | N | C2 | 117.1° | 121.1° |
| N | C1 | N3 | 126.0° | 122.1° |
| N | C2 | C3 | 121.5° | 119.1° |
| N | C2 | H1 | 119.3° | 120.4° |
| C1 | N3 | C15 | 119.2° | 120.7° |
| N2 | C4 | N1 | 115.5° | 120.0° |
| C4 | N2 | C5 | 145.3° | 120.0° |
| C4 | N2 | H10 | 107.4° | 120.0° |
| C4 | N1 | C3 | 123.3° | 120.0° |
| C4 | N1 | H13 | 118.3° | 119.9° |
| C8 | C9 | C14 | 119.0° | 119.5° |
| C8 | C9 | C10 | 121.9° | 121.2° |
| C9 | C8 | H11 | 119.6° | 120.0° |
| N2 | C5 | C14 | 120.9° | 120.3° |
| C5 | N2 | H10 | 107.3° | 120.0° |
| C2 | C3 | C15 | 118.1° | 118.2° |
| C2 | C3 | N1 | 118.5° | 120.9° |
| C3 | C2 | H1 | 119.3° | 120.5° |
| N3 | C15 | C3 | 118.2° | 118.8° |
| N3 | C15 | C16 | 114.7° | 120.6° |
| C5 | C14 | C9 | 118.2° | 119.3° |
| C5 | C14 | C13 | 123.8° | 121.2° |
| C18 | C17 | C16 | 120.7° | 119.9° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C17 | C18 | H7 | 119.9° | 119.9° |
| C18 | C17 | H18 | 119.7° | 120.1° |
| C17 | C16 | C15 | 120.8° | 120.1° |
| C17 | C16 | C21 | 118.4° | 119.8° |
| C16 | C17 | H18 | 119.6° | 120.1° |
| C15 | C3 | N1 | 123.2° | 120.9° |
| C3 | C15 | C16 | 127.1° | 120.6° |
| C3 | N1 | H13 | 118.4° | 120.0° |
| C15 | C16 | C21 | 120.9° | 120.1° |
| C18 | C19 | C20 | 119.8° | 120.3° |
| C19 | C18 | H7 | 119.9° | 120.0° |
| C18 | C19 | H17 | 120.1° | 119.9° |
| C14 | C9 | C10 | 119.0° | 119.3° |
| C9 | C14 | C13 | 117.9° | 119.4° |
| C9 | C10 | C11 | 120.8° | 119.6° |
| C9 | C10 | H3 | 119.6° | 120.2° |
| C16 | C21 | C20 | 120.7° | 119.8° |
| C16 | C21 | H9 | 119.6° | 120.1° |
| C14 | C13 | C12 | 121.1° | 119.7° |
| C14 | C13 | H6 | 119.4° | 120.2° |
| C10 | C11 | C12 | 120.5° | 121.0° |
| C11 | C10 | H3 | 119.6° | 120.2° |
| C10 | C11 | H4 | 119.7° | 119.5° |
| C19 | C20 | C21 | 120.3° | 120.2° |
| C19 | C20 | H8 | 119.9° | 119.9° |
| C20 | C19 | H17 | 120.1° | 119.9° |
| C21 | C20 | H8 | 119.8° | 119.9° |
| C20 | C21 | H9 | 119.7° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.9° |
| C13 | C12 | H5 | 119.6° | 119.5° |
| C12 | C13 | H6 | 119.5° | 120.1° |
| C12 | C11 | H4 | 119.7° | 119.5° |
| C11 | C12 | H5 | 119.7° | 119.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | N2 | 167.0° | 179.7° |
| C7 | C6 | C5 | C14 | 1.2° | 0.0° |
| C6 | C7 | C8 | H11 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 1.3° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C14 | 1.7° | 0.6° |
| C7 | C8 | C9 | C10 | 174.2° | 180.0° |
| C8 | C7 | C6 | H12 | 178.7° | 180.0° |
| O | C4 | N2 | N1 | 175.9° | 180.0° |
| O | C4 | N2 | C5 | 44.5° | 5.5° |
| O | C4 | N1 | C3 | 9.3° | 5.4° |
| O | C4 | N2 | H10 | 135.5° | 174.5° |
| O | C4 | N1 | H13 | 170.7° | 174.6° |
| C6 | C5 | N2 | C4 | 120.1° | 23.7° |
| C6 | C5 | N2 | C14 | 168.1° | 179.7° |
| C6 | C5 | C14 | C9 | 0.3° | 0.2° |
| C6 | C5 | C14 | C13 | 175.4° | 179.7° |
| C5 | C6 | C7 | H2 | 178.6° | 180.0° |
| C6 | C5 | N2 | H10 | 59.9° | 156.3° |
| C | C1 | N | N3 | 179.5° | 179.4° |
| C | C1 | N | C2 | 178.1° | 180.0° |
| C | C1 | N3 | C15 | 178.5° | 179.7° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | N | C2 | C3 | 0.3° | 0.0° |
| N | C1 | N3 | C15 | 1.0° | 0.9° |
| C1 | N | C2 | H1 | 179.7° | 179.7° |
| N | C1 | C | H14 | 0.0° | 90.0° |
| N | C1 | C | H15 | 120.0° | 150.0° |
| N | C1 | C | H16 | 120.0° | 30.0° |
| C2 | N | C1 | N3 | 1.4° | 0.6° |
| N | C2 | C3 | H1 | 180.0° | 179.7° |
| N | C2 | C3 | C15 | 2.1° | 0.3° |
| N | C2 | C3 | N1 | 172.3° | 179.8° |
| C1 | N3 | C15 | C3 | 1.0° | 0.5° |
| C1 | N3 | C15 | C16 | 176.5° | 179.5° |
| N3 | C1 | C | H14 | 179.6° | 89.5° |
| N3 | C1 | C | H15 | 59.5° | 30.5° |
| N3 | C1 | C | H16 | 60.5° | 150.5° |
| C4 | N2 | C5 | H10 | 180.0° | 180.0° |
| C4 | N2 | C5 | C14 | 48.0° | 156.6° |
| N2 | C4 | N1 | C3 | 166.6° | 174.7° |
| N2 | C4 | N1 | H13 | 13.4° | 5.4° |
| N1 | C4 | N2 | C5 | 139.6° | 174.5° |
| C4 | N1 | C3 | C2 | 116.6° | 32.9° |
| C4 | N1 | C3 | C15 | 57.5° | 147.1° |
| C4 | N1 | C3 | H13 | 180.0° | 179.9° |
| N1 | C4 | N2 | H10 | 40.4° | 5.5° |
| C8 | C9 | C14 | C5 | 1.8° | 0.5° |
| C8 | C9 | C14 | C10 | 176.1° | 179.4° |
| C8 | C9 | C14 | C13 | 177.1° | 179.5° |
| C8 | C9 | C10 | C11 | 176.4° | 179.5° |
| C9 | C8 | C7 | H2 | 179.9° | 179.7° |
| C8 | C9 | C10 | H3 | 3.6° | 0.5° |
| N2 | C5 | C14 | C9 | 168.2° | 180.0° |
| N2 | C5 | C14 | C13 | 16.8° | 0.0° |
| N2 | C5 | C6 | H12 | 13.0° | 0.3° |
| C2 | C3 | C15 | N3 | 2.4° | 0.0° |
| C2 | C3 | C15 | N1 | 174.1° | 180.0° |
| C2 | C3 | C15 | C16 | 174.7° | 180.0° |
| C2 | C3 | N1 | H13 | 63.4° | 147.0° |
| N3 | C15 | C16 | C17 | 40.5° | 139.0° |
| N3 | C15 | C3 | C16 | 177.2° | 180.0° |
| N3 | C15 | C3 | N1 | 171.6° | 180.0° |
| N3 | C15 | C16 | C21 | 139.1° | 40.3° |
| C5 | C14 | C9 | C13 | 175.3° | 180.0° |
| C5 | C14 | C9 | C10 | 174.3° | 180.0° |
| C5 | C14 | C13 | C12 | 174.2° | 180.0° |
| C5 | C14 | C13 | H6 | 5.8° | 0.0° |
| C14 | C5 | N2 | H10 | 132.0° | 23.4° |
| C14 | C5 | C6 | H12 | 178.8° | 180.0° |
| C18 | C17 | C16 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.8° | 179.8° |
| C17 | C18 | C19 | H7 | 180.0° | 179.8° |
| C18 | C17 | C16 | C21 | 0.2° | 0.5° |
| C17 | C18 | C19 | C20 | 0.3° | 0.2° |
| C17 | C18 | C19 | H17 | 179.7° | 179.8° |
| C17 | C16 | C15 | C3 | 142.2° | 41.0° |
| C17 | C16 | C15 | C21 | 179.6° | 179.3° |
| C16 | C17 | C18 | C19 | 0.5° | 0.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.8° |
| C16 | C17 | C18 | H7 | 179.6° | 179.7° |
| C17 | C16 | C21 | H9 | 179.9° | 179.8° |
| C3 | C15 | C16 | C21 | 38.2° | 139.7° |
| C15 | C3 | C2 | H1 | 177.9° | 180.0° |
| C15 | C3 | N1 | H13 | 122.5° | 33.0° |
| N1 | C3 | C15 | C16 | 11.2° | 0.0° |
| N1 | C3 | C2 | H1 | 7.7° | 0.1° |
| C15 | C16 | C21 | C20 | 179.4° | 180.0° |
| C15 | C16 | C21 | H9 | 0.6° | 0.5° |
| C15 | C16 | C17 | H18 | 0.2° | 0.3° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | H18 | 179.5° | 179.9° |
| C14 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C14 | C13 | C12 | 0.9° | 0.0° |
| C14 | C9 | C10 | H3 | 179.6° | 180.0° |
| C9 | C14 | C13 | H6 | 179.1° | 180.0° |
| C14 | C9 | C8 | H11 | 178.3° | 179.7° |
| C10 | C9 | C14 | C13 | 1.0° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| C10 | C9 | C8 | H11 | 5.7° | 0.3° |
| C16 | C21 | C20 | C19 | 0.3° | 0.5° |
| C16 | C21 | C20 | H9 | 180.0° | 179.5° |
| C16 | C21 | C20 | H8 | 179.7° | 179.5° |
| C21 | C16 | C17 | H18 | 179.8° | 179.6° |
| C14 | C13 | C12 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H5 | 179.4° | 179.9° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 179.7° | 180.0° |
| C19 | C20 | C21 | H9 | 179.7° | 180.0° |
| C21 | C20 | C19 | H17 | 179.9° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.4° | 180.0° |
| C12 | C11 | C10 | H3 | 179.6° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| H2 | C7 | C8 | H11 | 0.1° | 0.0° |
| H2 | C7 | C6 | H12 | 1.3° | 0.1° |
| H3 | C10 | C11 | H4 | 0.4° | 0.0° |
| H4 | C11 | C12 | H5 | 0.6° | 0.0° |
| H5 | C12 | C13 | H6 | 0.0° | 0.0° |
| H7 | C18 | C19 | H17 | 0.3° | 0.0° |
| H7 | C18 | C17 | H18 | 0.5° | 0.2° |
| H8 | C20 | C21 | H9 | 0.3° | 0.0° |
| H8 | C20 | C19 | H17 | 0.1° | 0.0° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
