FLJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | N13 | sing | 1.40Å | 1.35Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.37Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.34Å | Aromatic |
| C31 | C2 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.37Å | 1.41Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C2 | N3 | sing | 1.34Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.38Å | Aromatic |
| C4 | N15 | sing | 1.39Å | 1.38Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.44Å | Aromatic |
| N15 | C16 | sing | 1.39Å | 1.43Å | |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.48Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | F30 | sing | 1.35Å | 1.34Å | |
| O29 | C22 | doub | 1.22Å | 1.23Å | |
| C22 | N23 | sing | 1.35Å | 1.42Å | |
| N23 | C24 | sing | 1.47Å | 1.49Å | |
| N23 | C28 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | O26 | sing | 1.43Å | 1.46Å | |
| C27 | O26 | sing | 1.43Å | 1.45Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | N12 | C11 | 114.1° | 108.2° |
| N12 | N13 | C14 | 103.5° | 108.6° |
| N13 | N12 | H2 | 123.0° | 126.0° |
| N12 | C11 | C10 | 105.1° | 107.5° |
| C11 | N12 | H2 | 123.0° | 125.8° |
| N12 | C11 | H10 | 127.4° | 126.2° |
| N13 | C14 | C10 | 111.9° | 108.2° |
| N13 | C14 | H11 | 124.0° | 125.9° |
| C31 | C2 | C1 | 121.7° | 119.4° |
| C31 | C2 | N3 | 115.2° | 119.3° |
| C2 | C31 | H18 | 109.5° | 109.5° |
| C2 | C31 | H19 | 109.5° | 109.5° |
| C2 | C31 | H20 | 109.5° | 109.4° |
| C11 | C10 | C14 | 105.4° | 107.5° |
| C11 | C10 | C7 | 128.0° | 126.2° |
| C10 | C11 | H10 | 127.4° | 126.3° |
| C14 | C10 | C7 | 126.6° | 126.3° |
| C10 | C14 | H11 | 124.0° | 125.9° |
| C2 | C1 | N6 | 116.3° | 119.9° |
| C1 | C2 | N3 | 123.1° | 121.3° |
| C2 | C1 | H9 | 121.8° | 120.1° |
| C1 | N6 | C7 | 128.2° | 133.7° |
| C1 | N6 | C5 | 122.0° | 119.2° |
| N6 | C1 | H9 | 121.9° | 120.0° |
| C10 | C7 | N6 | 127.5° | 126.6° |
| C10 | C7 | C8 | 127.4° | 126.6° |
| C2 | N3 | C4 | 120.1° | 121.3° |
| C7 | N6 | C5 | 109.8° | 107.1° |
| N6 | C7 | C8 | 105.1° | 106.8° |
| N6 | C5 | C4 | 118.5° | 118.6° |
| N6 | C5 | N9 | 107.4° | 108.2° |
| C7 | C8 | N9 | 108.4° | 108.5° |
| C7 | C8 | H1 | 125.8° | 125.8° |
| N3 | C4 | C5 | 120.0° | 119.6° |
| N3 | C4 | N15 | 125.9° | 120.2° |
| C4 | C5 | N9 | 134.1° | 133.1° |
| C5 | C4 | N15 | 114.1° | 120.2° |
| C5 | N9 | C8 | 109.2° | 109.4° |
| N9 | C8 | H1 | 125.8° | 125.8° |
| C4 | N15 | C16 | 127.0° | 120.0° |
| C4 | N15 | H12 | 116.5° | 120.0° |
| C20 | C21 | C16 | 121.6° | 120.1° |
| C21 | C20 | C19 | 119.2° | 120.0° |
| C21 | C20 | H3 | 120.4° | 120.0° |
| C20 | C21 | H4 | 119.2° | 119.9° |
| C21 | C16 | N15 | 125.8° | 119.9° |
| C21 | C16 | C17 | 117.3° | 120.1° |
| C16 | C21 | H4 | 119.2° | 120.0° |
| N15 | C16 | C17 | 116.9° | 119.9° |
| C16 | N15 | H12 | 116.5° | 120.0° |
| C20 | C19 | C22 | 119.8° | 120.1° |
| C20 | C19 | C18 | 120.9° | 119.9° |
| C19 | C20 | H3 | 120.4° | 120.0° |
| C16 | C17 | C18 | 122.2° | 120.0° |
| C16 | C17 | F30 | 118.9° | 120.0° |
| C22 | C19 | C18 | 119.3° | 120.0° |
| C19 | C22 | O29 | 114.9° | 120.0° |
| C19 | C22 | N23 | 120.2° | 120.0° |
| C19 | C18 | C17 | 118.9° | 119.9° |
| C19 | C18 | H13 | 120.6° | 120.1° |
| C18 | C17 | F30 | 119.0° | 120.0° |
| C17 | C18 | H13 | 120.5° | 120.0° |
| O29 | C22 | N23 | 124.9° | 120.0° |
| C22 | N23 | C24 | 127.4° | 121.0° |
| C22 | N23 | C28 | 119.1° | 121.0° |
| C24 | N23 | C28 | 113.5° | 118.0° |
| N23 | C24 | C25 | 108.3° | 108.4° |
| N23 | C24 | H5 | 109.7° | 109.7° |
| N23 | C24 | H6 | 109.8° | 109.8° |
| N23 | C28 | C27 | 108.4° | 108.4° |
| N23 | C28 | H7 | 109.8° | 109.7° |
| N23 | C28 | H8 | 109.7° | 109.7° |
| C24 | C25 | O26 | 110.6° | 109.2° |
| C25 | C24 | H5 | 109.8° | 109.7° |
| C25 | C24 | H6 | 109.8° | 109.7° |
| C24 | C25 | H14 | 109.2° | 109.5° |
| C24 | C25 | H15 | 109.2° | 109.5° |
| C28 | C27 | O26 | 109.9° | 109.2° |
| C27 | C28 | H7 | 109.7° | 109.6° |
| C27 | C28 | H8 | 109.8° | 109.7° |
| C28 | C27 | H16 | 109.4° | 109.5° |
| C28 | C27 | H17 | 109.4° | 109.5° |
| C25 | O26 | C27 | 113.6° | 114.2° |
| O26 | C25 | H14 | 109.2° | 109.5° |
| O26 | C25 | H15 | 109.2° | 109.5° |
| O26 | C27 | H16 | 109.3° | 109.6° |
| O26 | C27 | H17 | 109.4° | 109.5° |
| H5 | C24 | H6 | 109.5° | 109.6° |
| H7 | C28 | H8 | 109.4° | 109.7° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H16 | C27 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.4° | 109.5° |
| H18 | C31 | H20 | 109.4° | 109.5° |
| H19 | C31 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | N12 | C11 | H2 | 180.0° | 180.0° |
| N13 | N12 | C11 | C10 | 0.0° | 0.2° |
| N12 | N13 | C14 | C10 | 0.1° | 0.2° |
| N13 | N12 | C11 | H10 | 180.0° | 179.9° |
| N12 | N13 | C14 | H11 | 179.9° | 180.0° |
| C11 | N12 | N13 | C14 | 0.1° | 0.0° |
| N12 | C11 | C10 | H10 | 180.0° | 179.9° |
| N12 | C11 | C10 | C14 | 0.1° | 0.3° |
| N12 | C11 | C10 | C7 | 179.4° | 180.0° |
| N13 | C14 | C10 | C11 | 0.1° | 0.3° |
| N13 | C14 | C10 | H11 | 180.0° | 179.8° |
| N13 | C14 | C10 | C7 | 179.5° | 180.0° |
| C14 | N13 | N12 | H2 | 179.9° | 180.0° |
| C31 | C2 | C1 | N3 | 179.7° | 179.9° |
| C31 | C2 | C1 | N6 | 179.9° | 179.9° |
| C31 | C2 | N3 | C4 | 179.8° | 179.9° |
| C31 | C2 | C1 | H9 | 0.1° | 0.1° |
| C2 | C31 | H18 | H19 | 120.0° | 120.0° |
| C2 | C31 | H18 | H20 | 120.0° | 120.0° |
| C2 | C31 | H19 | H20 | 120.0° | 119.9° |
| C11 | C10 | C14 | C7 | 179.4° | 179.7° |
| C11 | C10 | C7 | N6 | 51.6° | 175.0° |
| C11 | C10 | C7 | C8 | 129.1° | 5.0° |
| C10 | C11 | N12 | H2 | 180.0° | 179.9° |
| C11 | C10 | C14 | H11 | 179.9° | 179.9° |
| C14 | C10 | C7 | N6 | 127.6° | 4.7° |
| C14 | C10 | C7 | C8 | 51.7° | 175.3° |
| C14 | C10 | C11 | H10 | 179.9° | 179.8° |
| C2 | C1 | N6 | H9 | 180.0° | 180.0° |
| C2 | C1 | N6 | C7 | 179.4° | 180.0° |
| C2 | C1 | N6 | C5 | 0.1° | 0.1° |
| C1 | C2 | N3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C31 | H18 | 179.7° | 89.9° |
| C1 | C2 | C31 | H19 | 60.3° | 150.0° |
| C1 | C2 | C31 | H20 | 59.7° | 30.1° |
| C1 | N6 | C7 | C10 | 0.6° | 0.1° |
| N6 | C1 | C2 | N3 | 0.4° | 0.0° |
| C1 | N6 | C7 | C5 | 179.5° | 179.9° |
| C1 | N6 | C7 | C8 | 180.0° | 180.0° |
| C1 | N6 | C5 | C4 | 0.5° | 0.1° |
| C1 | N6 | C5 | N9 | 179.9° | 180.0° |
| C10 | C7 | N6 | C8 | 179.4° | 180.0° |
| C10 | C7 | N6 | C5 | 178.9° | 180.0° |
| C10 | C7 | C8 | N9 | 179.1° | 180.0° |
| C10 | C7 | C8 | H1 | 0.9° | 0.0° |
| C7 | C10 | C11 | H10 | 0.6° | 0.1° |
| C7 | C10 | C14 | H11 | 0.5° | 0.1° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N15 | 179.1° | 180.0° |
| N3 | C2 | C1 | H9 | 179.6° | 180.0° |
| N3 | C2 | C31 | H18 | 0.0° | 90.0° |
| N3 | C2 | C31 | H19 | 120.0° | 30.1° |
| N3 | C2 | C31 | H20 | 120.0° | 150.0° |
| C7 | N6 | C5 | C4 | 179.1° | 180.0° |
| C7 | N6 | C5 | N9 | 0.5° | 0.0° |
| N6 | C7 | C8 | N9 | 0.3° | 0.0° |
| N6 | C7 | C8 | H1 | 179.7° | 179.9° |
| C7 | N6 | C1 | H9 | 0.6° | 0.0° |
| C5 | N6 | C7 | C8 | 0.5° | 0.0° |
| N6 | C5 | C4 | N3 | 0.4° | 0.0° |
| N6 | C5 | C4 | N9 | 179.4° | 179.9° |
| N6 | C5 | N9 | C8 | 0.3° | 0.0° |
| N6 | C5 | C4 | N15 | 178.7° | 180.0° |
| C5 | N6 | C1 | H9 | 179.9° | 180.0° |
| C7 | C8 | N9 | C5 | 0.0° | 0.0° |
| C7 | C8 | N9 | H1 | 180.0° | 180.0° |
| N3 | C4 | C5 | N15 | 179.1° | 180.0° |
| N3 | C4 | C5 | N9 | 179.8° | 180.0° |
| N3 | C4 | N15 | C16 | 1.3° | 3.0° |
| N3 | C4 | N15 | H12 | 178.7° | 177.0° |
| C4 | C5 | N9 | C8 | 179.2° | 180.0° |
| C5 | C4 | N15 | C16 | 177.8° | 177.0° |
| C5 | C4 | N15 | H12 | 2.2° | 3.0° |
| N9 | C5 | C4 | N15 | 0.7° | 0.0° |
| C5 | N9 | C8 | H1 | 180.0° | 180.0° |
| C4 | N15 | C16 | C21 | 15.7° | 29.9° |
| C4 | N15 | C16 | H12 | 180.0° | 180.0° |
| C4 | N15 | C16 | C17 | 163.6° | 150.2° |
| C20 | C21 | C16 | H4 | 180.0° | 179.2° |
| C20 | C21 | C16 | N15 | 179.2° | 179.4° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.5° |
| C21 | C20 | C19 | C22 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.5° |
| C21 | C16 | N15 | C17 | 179.3° | 179.9° |
| C16 | C21 | C20 | C19 | 0.1° | 0.8° |
| C21 | C16 | C17 | C18 | 0.0° | 0.1° |
| C21 | C16 | C17 | F30 | 179.7° | 179.7° |
| C16 | C21 | C20 | H3 | 179.9° | 179.2° |
| C21 | C16 | N15 | H12 | 164.3° | 150.1° |
| N15 | C16 | C17 | C18 | 179.3° | 180.0° |
| N15 | C16 | C17 | F30 | 0.4° | 0.3° |
| N15 | C16 | C21 | H4 | 0.8° | 0.2° |
| C20 | C19 | C22 | C18 | 179.7° | 179.5° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C20 | C19 | C22 | O29 | 98.0° | 40.1° |
| C20 | C19 | C22 | N23 | 82.0° | 139.8° |
| C19 | C20 | C21 | H4 | 179.9° | 180.0° |
| C20 | C19 | C18 | H13 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C16 | C17 | C18 | F30 | 179.7° | 179.6° |
| C17 | C16 | C21 | H4 | 180.0° | 179.7° |
| C17 | C16 | N15 | H12 | 16.4° | 29.8° |
| C16 | C17 | C18 | H13 | 179.9° | 179.7° |
| C22 | C19 | C18 | C17 | 179.9° | 179.4° |
| C19 | C22 | O29 | N23 | 179.9° | 179.9° |
| C19 | C22 | N23 | C24 | 1.4° | 4.7° |
| C19 | C22 | N23 | C28 | 179.7° | 175.4° |
| C22 | C19 | C20 | H3 | 0.1° | 0.0° |
| C22 | C19 | C18 | H13 | 0.1° | 0.5° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | F30 | 179.8° | 180.0° |
| C18 | C19 | C22 | O29 | 81.7° | 139.4° |
| C18 | C19 | C22 | N23 | 98.3° | 40.8° |
| C18 | C19 | C20 | H3 | 179.8° | 179.4° |
| F30 | C17 | C18 | H13 | 0.2° | 0.0° |
| O29 | C22 | N23 | C24 | 178.7° | 175.4° |
| O29 | C22 | N23 | C28 | 0.2° | 4.5° |
| C22 | N23 | C24 | C28 | 178.9° | 179.9° |
| C22 | N23 | C24 | C25 | 122.1° | 129.5° |
| C22 | N23 | C28 | C27 | 121.2° | 129.5° |
| C22 | N23 | C24 | H5 | 2.3° | 9.8° |
| C22 | N23 | C24 | H6 | 118.1° | 110.7° |
| C22 | N23 | C28 | H7 | 119.0° | 110.7° |
| C22 | N23 | C28 | H8 | 1.3° | 9.8° |
| N23 | C24 | C25 | H5 | 119.8° | 119.7° |
| N23 | C24 | C25 | H6 | 119.8° | 119.8° |
| C24 | N23 | C28 | C27 | 57.8° | 50.5° |
| N23 | C24 | C25 | O26 | 54.3° | 52.3° |
| N23 | C24 | H5 | H6 | 120.5° | 120.6° |
| C24 | N23 | C28 | H7 | 62.0° | 69.2° |
| C24 | N23 | C28 | H8 | 177.7° | 170.3° |
| N23 | C24 | C25 | H14 | 65.9° | 67.6° |
| N23 | C24 | C25 | H15 | 174.5° | 172.3° |
| C28 | N23 | C24 | C25 | 56.8° | 50.5° |
| N23 | C28 | C27 | H7 | 119.9° | 119.8° |
| N23 | C28 | C27 | H8 | 119.8° | 119.8° |
| N23 | C28 | C27 | O26 | 56.1° | 52.3° |
| C28 | N23 | C24 | H5 | 176.7° | 170.2° |
| C28 | N23 | C24 | H6 | 63.0° | 69.2° |
| N23 | C28 | H7 | H8 | 120.5° | 120.6° |
| N23 | C28 | C27 | H16 | 176.1° | 172.3° |
| N23 | C28 | C27 | H17 | 64.0° | 67.6° |
| C24 | C25 | O26 | H14 | 120.2° | 119.9° |
| C24 | C25 | O26 | H15 | 120.2° | 120.0° |
| C24 | C25 | O26 | C27 | 57.7° | 62.5° |
| C25 | C24 | H5 | H6 | 120.5° | 120.5° |
| C24 | C25 | H14 | H15 | 119.5° | 120.1° |
| C28 | C27 | O26 | C25 | 58.3° | 62.5° |
| C28 | C27 | O26 | H16 | 120.1° | 120.0° |
| C28 | C27 | O26 | H17 | 120.1° | 119.9° |
| C27 | C28 | H7 | H8 | 120.5° | 120.5° |
| C28 | C27 | H16 | H17 | 119.8° | 120.1° |
| O26 | C25 | C24 | H5 | 174.1° | 172.0° |
| O26 | C25 | C24 | H6 | 65.5° | 67.5° |
| O26 | C25 | H14 | H15 | 119.5° | 120.1° |
| C25 | O26 | C27 | H16 | 178.4° | 177.5° |
| C25 | O26 | C27 | H17 | 61.7° | 57.4° |
| O26 | C27 | C28 | H7 | 63.8° | 67.5° |
| O26 | C27 | C28 | H8 | 175.9° | 172.1° |
| C27 | O26 | C25 | H14 | 62.5° | 57.4° |
| C27 | O26 | C25 | H15 | 177.8° | 177.5° |
| O26 | C27 | H16 | H17 | 119.8° | 120.1° |
| H2 | N12 | C11 | H10 | 0.0° | 0.1° |
| H3 | C20 | C21 | H4 | 0.1° | 0.0° |
| H5 | C24 | C25 | H14 | 53.9° | 52.1° |
| H5 | C24 | C25 | H15 | 65.7° | 68.0° |
| H6 | C24 | C25 | H14 | 174.3° | 172.6° |
| H6 | C24 | C25 | H15 | 54.6° | 52.4° |
| H7 | C28 | C27 | H16 | 56.3° | 52.5° |
| H7 | C28 | C27 | H17 | 176.1° | 172.6° |
| H8 | C28 | C27 | H16 | 64.0° | 67.9° |
| H8 | C28 | C27 | H17 | 55.8° | 52.2° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
