3U9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.38Å | Aromatic |
| C24 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C20 | sing | 1.48Å | 1.47Å | |
| C10 | C15 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.56Å | |
| C15 | O17 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | O8 | sing | 1.36Å | 1.40Å | |
| C12 | F19 | sing | 1.35Å | 1.33Å | |
| C20 | N21 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.41Å | |
| C16 | C9 | sing | 1.53Å | 1.53Å | |
| C25 | N21 | sing | 1.47Å | 1.45Å | |
| C18 | O17 | sing | 1.43Å | 1.44Å | |
| C9 | O8 | sing | 1.43Å | 1.47Å | |
| N23 | N22 | doub | 1.28Å | 1.32Å | Aromatic |
| N22 | N21 | sing | 1.29Å | 1.34Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N7 | H71N | sing | 0.97Å | 1.00Å | |
| N7 | H72N | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C14 | C15 | 120.9° | 120.0° |
| C14 | C11 | C12 | 119.5° | 120.0° |
| C11 | C14 | H14 | 119.6° | 120.0° |
| C14 | C11 | H11 | 120.3° | 120.0° |
| C14 | C15 | C10 | 119.0° | 119.9° |
| C14 | C15 | O17 | 125.3° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.1° |
| C11 | C12 | F19 | 120.4° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C5 | C6 | C1 | 123.3° | 118.3° |
| C6 | C5 | C4 | 115.5° | 119.1° |
| C6 | C5 | C20 | 120.4° | 120.4° |
| C5 | C6 | H6 | 118.3° | 120.8° |
| C6 | C1 | C2 | 116.8° | 119.2° |
| C6 | C1 | O8 | 126.4° | 120.4° |
| C1 | C6 | H6 | 118.3° | 120.9° |
| C10 | C13 | C12 | 121.2° | 120.0° |
| C13 | C10 | C15 | 118.5° | 120.0° |
| C13 | C10 | C9 | 118.9° | 120.1° |
| C10 | C13 | H13 | 119.4° | 119.9° |
| C13 | C12 | F19 | 118.6° | 119.9° |
| C12 | C13 | H13 | 119.4° | 120.1° |
| C5 | C4 | N3 | 123.6° | 120.8° |
| C4 | C5 | C20 | 124.1° | 120.5° |
| C5 | C4 | H4 | 118.2° | 119.6° |
| C4 | N3 | C2 | 119.5° | 121.8° |
| N3 | C4 | H4 | 118.2° | 119.6° |
| C20 | C24 | N23 | 111.0° | 106.4° |
| C24 | C20 | C5 | 128.7° | 127.1° |
| C24 | C20 | N21 | 101.5° | 105.8° |
| C20 | C24 | H24 | 124.5° | 126.8° |
| C24 | N23 | N22 | 108.1° | 109.3° |
| N23 | C24 | H24 | 124.5° | 126.8° |
| C5 | C20 | N21 | 129.7° | 127.1° |
| C15 | C10 | C9 | 122.5° | 120.0° |
| C10 | C15 | O17 | 115.8° | 120.0° |
| C10 | C9 | C16 | 109.4° | 109.5° |
| C10 | C9 | O8 | 111.3° | 109.4° |
| C10 | C9 | H9 | 109.2° | 109.5° |
| C15 | O17 | C18 | 119.6° | 117.0° |
| C2 | C1 | O8 | 116.8° | 120.4° |
| C1 | C2 | N3 | 121.4° | 120.8° |
| C1 | C2 | N7 | 120.1° | 119.6° |
| C1 | O8 | C9 | 122.1° | 117.0° |
| C20 | N21 | C25 | 131.6° | 126.0° |
| C20 | N21 | N22 | 111.2° | 108.0° |
| N3 | C2 | N7 | 118.6° | 119.6° |
| C2 | N7 | H71N | 109.5° | 120.0° |
| C2 | N7 | H72N | 109.4° | 120.0° |
| C16 | C9 | O8 | 107.0° | 109.5° |
| C16 | C9 | H9 | 109.6° | 109.5° |
| C9 | C16 | H161 | 109.5° | 109.5° |
| C9 | C16 | H162 | 109.5° | 109.5° |
| C9 | C16 | H163 | 109.4° | 109.5° |
| C25 | N21 | N22 | 117.2° | 126.0° |
| N21 | C25 | H251 | 109.5° | 109.4° |
| N21 | C25 | H252 | 109.5° | 109.5° |
| N21 | C25 | H253 | 109.5° | 109.5° |
| O17 | C18 | H181 | 109.5° | 109.4° |
| O17 | C18 | H182 | 109.5° | 109.4° |
| O17 | C18 | H183 | 109.4° | 109.5° |
| O8 | C9 | H9 | 110.4° | 109.5° |
| N23 | N22 | N21 | 108.2° | 110.5° |
| H71N | N7 | H72N | 109.5° | 120.0° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H161 | C16 | H163 | 109.4° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.6° |
| H182 | C18 | H183 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C14 | C15 | H14 | 180.0° | 179.8° |
| C14 | C11 | C12 | H11 | 180.0° | 180.0° |
| C14 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C14 | C15 | C10 | 0.0° | 0.0° |
| C11 | C14 | C15 | O17 | 179.9° | 180.0° |
| C14 | C11 | C12 | F19 | 179.9° | 180.0° |
| C15 | C14 | C11 | C12 | 0.2° | 0.0° |
| C14 | C15 | C10 | C13 | 0.2° | 0.1° |
| C14 | C15 | C10 | O17 | 179.9° | 180.0° |
| C14 | C15 | C10 | C9 | 179.1° | 180.0° |
| C14 | C15 | O17 | C18 | 0.2° | 0.0° |
| C15 | C14 | C11 | H11 | 179.8° | 180.0° |
| C11 | C12 | C13 | C10 | 0.1° | 0.1° |
| C11 | C12 | C13 | F19 | 179.9° | 179.9° |
| C12 | C11 | C14 | H14 | 179.8° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | C20 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C20 | C24 | 142.5° | 159.6° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | O8 | 179.2° | 179.9° |
| C6 | C5 | C20 | N21 | 37.6° | 20.4° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C20 | 180.0° | 180.0° |
| C6 | C1 | C2 | O8 | 179.4° | 179.9° |
| C6 | C1 | C2 | N3 | 0.2° | 0.0° |
| C6 | C1 | C2 | N7 | 179.7° | 180.0° |
| C6 | C1 | O8 | C9 | 1.2° | 5.4° |
| C10 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C10 | C15 | C9 | 179.3° | 179.9° |
| C13 | C10 | C15 | O17 | 180.0° | 180.0° |
| C10 | C13 | C12 | F19 | 180.0° | 180.0° |
| C13 | C10 | C9 | C16 | 87.7° | 95.0° |
| C13 | C10 | C9 | O8 | 30.3° | 25.0° |
| C13 | C10 | C9 | H9 | 152.4° | 145.0° |
| C12 | C13 | C10 | C15 | 0.1° | 0.1° |
| C12 | C13 | C10 | C9 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.8° | 179.9° |
| C5 | C4 | N3 | H4 | 180.0° | 179.9° |
| C4 | C5 | C20 | C24 | 37.5° | 20.4° |
| C4 | C5 | C20 | N21 | 142.4° | 159.5° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| N3 | C4 | C5 | C20 | 180.0° | 179.9° |
| C4 | N3 | C2 | C1 | 0.1° | 0.0° |
| C4 | N3 | C2 | N7 | 179.6° | 179.9° |
| C20 | C24 | N23 | H24 | 180.0° | 179.8° |
| C24 | C20 | C5 | N21 | 179.9° | 180.0° |
| C24 | C20 | N21 | C25 | 180.0° | 180.0° |
| C20 | C24 | N23 | N22 | 0.1° | 0.0° |
| C24 | C20 | N21 | N22 | 0.0° | 0.0° |
| N23 | C24 | C20 | C5 | 179.9° | 180.0° |
| N23 | C24 | C20 | N21 | 0.0° | 0.0° |
| C24 | N23 | N22 | N21 | 0.1° | 0.0° |
| C5 | C20 | N21 | C25 | 0.0° | 0.0° |
| C5 | C20 | N21 | N22 | 180.0° | 180.0° |
| C20 | C5 | C6 | H6 | 0.1° | 0.3° |
| C20 | C5 | C4 | H4 | 0.0° | 0.1° |
| C5 | C20 | C24 | H24 | 0.1° | 0.3° |
| C15 | C10 | C9 | C16 | 93.1° | 84.9° |
| C10 | C15 | O17 | C18 | 180.0° | 180.0° |
| C15 | C10 | C9 | O8 | 148.9° | 155.1° |
| C10 | C15 | C14 | H14 | 180.0° | 179.7° |
| C15 | C10 | C13 | H13 | 179.8° | 179.9° |
| C15 | C10 | C9 | H9 | 26.8° | 35.1° |
| C9 | C10 | C15 | O17 | 0.8° | 0.1° |
| C10 | C9 | O8 | C1 | 69.2° | 155.3° |
| C10 | C9 | C16 | O8 | 120.6° | 119.9° |
| C10 | C9 | C16 | H9 | 119.6° | 120.1° |
| C10 | C9 | O8 | H9 | 121.4° | 120.0° |
| C9 | C10 | C13 | H13 | 0.9° | 0.1° |
| C10 | C9 | C16 | H161 | 180.0° | 180.0° |
| C10 | C9 | C16 | H162 | 60.0° | 60.1° |
| C10 | C9 | C16 | H163 | 60.0° | 60.0° |
| O17 | C15 | C14 | H14 | 0.1° | 0.2° |
| C15 | O17 | C18 | H181 | 180.0° | 59.9° |
| C15 | O17 | C18 | H182 | 60.0° | 60.0° |
| C15 | O17 | C18 | H183 | 60.0° | 180.0° |
| C1 | C2 | N3 | N7 | 179.5° | 179.9° |
| C2 | C1 | O8 | C9 | 178.2° | 174.7° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C1 | C2 | N7 | H71N | 179.5° | 0.0° |
| C1 | C2 | N7 | H72N | 60.5° | 180.0° |
| O8 | C1 | C2 | N3 | 179.2° | 179.9° |
| O8 | C1 | C2 | N7 | 0.3° | 0.0° |
| C1 | O8 | C9 | C16 | 171.3° | 84.7° |
| O8 | C1 | C6 | H6 | 0.8° | 0.2° |
| C1 | O8 | C9 | H9 | 52.1° | 35.3° |
| F19 | C12 | C11 | H11 | 0.1° | 0.0° |
| F19 | C12 | C13 | H13 | 0.0° | 0.1° |
| C20 | N21 | C25 | N22 | 180.0° | 180.0° |
| C20 | N21 | N22 | N23 | 0.1° | 0.0° |
| N21 | C20 | C24 | H24 | 179.9° | 179.8° |
| C20 | N21 | C25 | H251 | 180.0° | 84.2° |
| C20 | N21 | C25 | H252 | 60.0° | 155.8° |
| C20 | N21 | C25 | H253 | 60.0° | 35.8° |
| C2 | N3 | C4 | H4 | 180.0° | 179.9° |
| N3 | C2 | N7 | H71N | 0.0° | 180.0° |
| N3 | C2 | N7 | H72N | 120.0° | 0.1° |
| C2 | N7 | H71N | H72N | 120.0° | 180.0° |
| C16 | C9 | O8 | H9 | 119.2° | 120.0° |
| C9 | C16 | H161 | H162 | 120.0° | 120.0° |
| C9 | C16 | H161 | H163 | 120.0° | 120.0° |
| C9 | C16 | H162 | H163 | 120.0° | 120.0° |
| C25 | N21 | N22 | N23 | 179.9° | 180.0° |
| N21 | C25 | H251 | H252 | 120.0° | 120.0° |
| N21 | C25 | H251 | H253 | 120.0° | 120.0° |
| N21 | C25 | H252 | H253 | 120.0° | 120.0° |
| O17 | C18 | H181 | H182 | 120.0° | 119.9° |
| O17 | C18 | H181 | H183 | 120.0° | 120.0° |
| O17 | C18 | H182 | H183 | 119.9° | 119.9° |
| O8 | C9 | C16 | H161 | 59.4° | 60.0° |
| O8 | C9 | C16 | H162 | 179.4° | 180.0° |
| O8 | C9 | C16 | H163 | 60.6° | 60.0° |
| N22 | N23 | C24 | H24 | 179.9° | 179.7° |
| N22 | N21 | C25 | H251 | 0.0° | 95.8° |
| N22 | N21 | C25 | H252 | 120.0° | 24.2° |
| N22 | N21 | C25 | H253 | 120.0° | 144.3° |
| H14 | C14 | C11 | H11 | 0.1° | 0.2° |
| H9 | C9 | C16 | H161 | 60.4° | 60.0° |
| H9 | C9 | C16 | H162 | 59.6° | 60.0° |
| H9 | C9 | C16 | H163 | 179.7° | 180.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.1° |
