UJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C24 | O23 | sing | 1.43Å | 1.43Å | |
| C10 | O23 | sing | 1.43Å | 1.43Å | |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.30Å | Aromatic |
| N7 | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| O26 | C25 | doub | 1.21Å | 1.21Å | |
| C4 | C25 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C25 | O27 | sing | 1.35Å | 1.35Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H34 | sing | 1.08Å | 1.08Å | |
| C15 | H35 | sing | 1.08Å | 1.08Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| N9 | H31 | sing | 0.97Å | 1.00Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| O27 | H45 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.3° | 120.3° |
| C20 | C19 | C18 | 120.1° | 120.1° |
| C19 | C20 | H39 | 119.9° | 119.9° |
| C20 | C19 | H38 | 119.9° | 119.9° |
| C20 | C21 | C22 | 120.1° | 120.1° |
| C21 | C20 | H39 | 119.9° | 119.9° |
| C20 | C21 | H40 | 120.0° | 119.9° |
| C19 | C18 | C17 | 119.8° | 119.9° |
| C19 | C18 | H37 | 120.1° | 120.1° |
| C18 | C19 | H38 | 120.0° | 120.0° |
| C21 | C22 | C17 | 119.9° | 119.9° |
| C22 | C21 | H40 | 119.9° | 119.9° |
| C21 | C22 | H41 | 120.1° | 120.0° |
| C18 | C17 | C22 | 119.8° | 119.7° |
| C18 | C17 | C14 | 120.1° | 120.1° |
| C17 | C18 | H37 | 120.1° | 120.0° |
| C22 | C17 | C14 | 120.1° | 120.1° |
| C17 | C22 | H41 | 120.1° | 120.1° |
| C17 | C14 | C13 | 120.2° | 120.1° |
| C17 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | C15 | 119.7° | 119.8° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H34 | 120.1° | 120.1° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| C14 | C15 | H35 | 120.1° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C12 | C13 | H34 | 120.1° | 120.0° |
| C13 | C12 | H33 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.1° | 120.1° |
| C16 | C15 | H35 | 120.1° | 120.1° |
| C15 | C16 | H36 | 119.9° | 119.9° |
| C12 | C11 | C16 | 120.2° | 120.3° |
| C12 | C11 | C10 | 119.9° | 119.9° |
| C11 | C12 | H33 | 119.9° | 119.9° |
| C16 | C11 | C10 | 119.9° | 119.9° |
| C11 | C16 | H36 | 120.0° | 119.9° |
| C11 | C10 | O23 | 109.5° | 109.5° |
| C11 | C10 | C8 | 109.4° | 109.5° |
| C11 | C10 | H32 | 109.1° | 109.5° |
| C24 | O23 | C10 | 114.0° | 114.0° |
| O23 | C24 | H42 | 109.5° | 109.5° |
| O23 | C24 | H44 | 109.5° | 109.5° |
| O23 | C24 | H43 | 109.5° | 109.5° |
| O23 | C10 | C8 | 109.5° | 109.5° |
| O23 | C10 | H32 | 110.2° | 109.5° |
| C10 | C8 | N9 | 125.0° | 124.9° |
| C10 | C8 | N7 | 124.9° | 124.9° |
| C8 | C10 | H32 | 109.1° | 109.4° |
| C8 | N9 | C2 | 107.3° | 107.2° |
| N9 | C8 | N7 | 110.1° | 110.2° |
| C8 | N9 | H31 | 126.4° | 126.4° |
| N9 | C2 | C3 | 134.0° | 134.0° |
| N9 | C2 | C1 | 106.0° | 105.9° |
| C2 | N9 | H31 | 126.3° | 126.4° |
| C8 | N7 | C1 | 109.7° | 109.7° |
| N7 | C1 | C2 | 106.9° | 106.9° |
| N7 | C1 | C6 | 133.4° | 133.4° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.5° | 119.5° |
| C2 | C3 | H28 | 120.2° | 120.2° |
| C2 | C1 | C6 | 119.7° | 119.7° |
| C3 | C4 | C25 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C4 | C3 | H28 | 120.2° | 120.2° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H30 | 119.9° | 119.9° |
| O26 | C25 | C4 | 120.0° | 120.0° |
| O26 | C25 | O27 | 120.0° | 120.0° |
| C25 | C4 | C5 | 120.0° | 119.9° |
| C4 | C25 | O27 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.5° |
| C4 | C5 | H29 | 119.7° | 119.8° |
| C6 | C5 | H29 | 119.8° | 119.7° |
| C5 | C6 | H30 | 119.9° | 119.9° |
| C25 | O27 | H45 | 109.5° | 117.0° |
| H42 | C24 | H44 | 109.5° | 109.4° |
| H42 | C24 | H43 | 109.4° | 109.5° |
| H44 | C24 | H43 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H39 | 180.0° | 179.6° |
| C20 | C19 | C18 | H38 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C21 | H40 | 179.7° | 180.0° |
| C20 | C19 | C18 | H37 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C20 | C21 | C22 | H40 | 180.0° | 179.7° |
| C20 | C21 | C22 | C17 | 0.5° | 0.0° |
| C20 | C21 | C22 | H41 | 179.5° | 179.9° |
| C21 | C20 | C19 | H38 | 180.0° | 180.0° |
| C19 | C18 | C17 | H37 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.3° |
| C19 | C18 | C17 | C14 | 179.9° | 180.0° |
| C18 | C19 | C20 | H39 | 180.0° | 180.0° |
| C21 | C22 | C17 | C18 | 0.5° | 0.3° |
| C21 | C22 | C17 | H41 | 180.0° | 179.9° |
| C21 | C22 | C17 | C14 | 179.8° | 179.9° |
| C22 | C21 | C20 | H39 | 179.7° | 180.0° |
| C18 | C17 | C22 | C14 | 179.7° | 179.7° |
| C18 | C17 | C14 | C13 | 21.5° | 0.3° |
| C18 | C17 | C14 | C15 | 158.5° | 179.7° |
| C18 | C17 | C22 | H41 | 179.5° | 179.7° |
| C17 | C18 | C19 | H38 | 180.0° | 179.7° |
| C22 | C17 | C14 | C13 | 158.8° | 180.0° |
| C22 | C17 | C14 | C15 | 21.2° | 0.0° |
| C17 | C22 | C21 | H40 | 179.5° | 179.7° |
| C22 | C17 | C18 | H37 | 179.7° | 179.8° |
| C17 | C14 | C13 | C15 | 179.9° | 180.0° |
| C17 | C14 | C13 | C12 | 180.0° | 179.9° |
| C17 | C14 | C15 | C16 | 179.8° | 180.0° |
| C17 | C14 | C13 | H34 | 0.1° | 0.3° |
| C17 | C14 | C15 | H35 | 0.2° | 0.2° |
| C14 | C17 | C22 | H41 | 0.2° | 0.0° |
| C14 | C17 | C18 | H37 | 0.0° | 0.1° |
| C14 | C13 | C12 | H34 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | H35 | 179.7° | 179.8° |
| C14 | C13 | C12 | H33 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | H35 | 180.0° | 179.7° |
| C14 | C15 | C16 | C11 | 0.6° | 0.3° |
| C15 | C14 | C13 | H34 | 180.0° | 179.7° |
| C14 | C15 | C16 | H36 | 179.4° | 179.7° |
| C13 | C12 | C11 | H33 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.3° | 0.6° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.5° | 0.6° |
| C15 | C16 | C11 | H36 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 179.8° | 180.0° |
| C12 | C11 | C16 | C10 | 179.7° | 179.4° |
| C12 | C11 | C10 | O23 | 86.4° | 140.0° |
| C12 | C11 | C10 | C8 | 153.6° | 100.0° |
| C12 | C11 | C10 | H32 | 34.3° | 20.0° |
| C11 | C12 | C13 | H34 | 180.0° | 180.0° |
| C12 | C11 | C16 | H36 | 179.4° | 179.4° |
| C16 | C11 | C10 | O23 | 93.3° | 40.5° |
| C16 | C11 | C10 | C8 | 26.7° | 79.5° |
| C16 | C11 | C10 | H32 | 146.0° | 160.6° |
| C11 | C16 | C15 | H35 | 179.5° | 180.0° |
| C16 | C11 | C12 | H33 | 179.7° | 179.5° |
| C11 | C10 | O23 | C24 | 41.9° | 150.0° |
| C11 | C10 | O23 | C8 | 120.0° | 120.0° |
| C11 | C10 | O23 | H32 | 120.0° | 120.0° |
| C11 | C10 | C8 | H32 | 119.3° | 120.0° |
| C11 | C10 | C8 | N9 | 72.8° | 125.2° |
| C11 | C10 | C8 | N7 | 107.2° | 54.9° |
| C10 | C11 | C12 | H33 | 0.0° | 0.0° |
| C10 | C11 | C16 | H36 | 0.2° | 0.0° |
| C24 | O23 | C10 | C8 | 78.1° | 90.0° |
| C24 | O23 | C10 | H32 | 161.9° | 29.9° |
| O23 | C24 | H42 | H44 | 120.0° | 120.0° |
| O23 | C24 | H42 | H43 | 120.0° | 120.0° |
| O23 | C24 | H44 | H43 | 120.0° | 120.1° |
| O23 | C10 | C8 | H32 | 120.7° | 120.0° |
| O23 | C10 | C8 | N9 | 167.2° | 5.2° |
| O23 | C10 | C8 | N7 | 12.8° | 175.0° |
| C10 | O23 | C24 | H42 | 180.0° | 179.9° |
| C10 | O23 | C24 | H44 | 60.0° | 60.0° |
| C10 | O23 | C24 | H43 | 60.0° | 60.1° |
| C10 | C8 | N9 | N7 | 180.0° | 179.9° |
| C10 | C8 | N9 | C2 | 180.0° | 179.9° |
| C10 | C8 | N7 | C1 | 179.9° | 180.0° |
| C10 | C8 | N9 | H31 | 0.0° | 0.2° |
| C8 | N9 | C2 | H31 | 180.0° | 179.7° |
| N9 | C8 | N7 | C1 | 0.0° | 0.2° |
| C8 | N9 | C2 | C3 | 179.7° | 179.7° |
| C8 | N9 | C2 | C1 | 0.0° | 0.3° |
| N9 | C8 | C10 | H32 | 46.5° | 114.8° |
| C2 | N9 | C8 | N7 | 0.0° | 0.3° |
| N9 | C2 | C1 | N7 | 0.1° | 0.2° |
| N9 | C2 | C3 | C1 | 179.7° | 179.4° |
| N9 | C2 | C3 | C4 | 179.8° | 179.9° |
| N9 | C2 | C1 | C6 | 180.0° | 179.8° |
| N9 | C2 | C3 | H28 | 0.2° | 0.0° |
| C8 | N7 | C1 | C2 | 0.0° | 0.0° |
| C8 | N7 | C1 | C6 | 180.0° | 180.0° |
| N7 | C8 | C10 | H32 | 133.5° | 65.0° |
| N7 | C8 | N9 | H31 | 180.0° | 179.9° |
| N7 | C1 | C2 | C3 | 179.8° | 179.7° |
| N7 | C1 | C2 | C6 | 180.0° | 180.0° |
| N7 | C1 | C6 | C5 | 180.0° | 180.0° |
| N7 | C1 | C6 | H30 | 0.0° | 0.1° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | C25 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | N9 | H31 | 0.3° | 0.6° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H30 | 180.0° | 180.0° |
| C1 | C2 | N9 | H31 | 180.0° | 179.9° |
| C1 | C2 | C3 | H28 | 179.5° | 179.5° |
| C3 | C4 | C25 | O26 | 2.1° | 0.2° |
| C3 | C4 | C25 | C5 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C3 | C4 | C25 | O27 | 177.9° | 179.7° |
| C3 | C4 | C5 | H29 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H30 | 180.0° | 179.9° |
| C1 | C6 | C5 | H29 | 179.9° | 180.0° |
| O26 | C25 | C4 | O27 | 180.0° | 179.9° |
| O26 | C25 | C4 | C5 | 177.6° | 180.0° |
| O26 | C25 | O27 | H45 | 0.0° | 0.1° |
| C25 | C4 | C5 | C6 | 179.9° | 180.0° |
| C25 | C4 | C5 | H29 | 0.1° | 0.1° |
| C25 | C4 | C3 | H28 | 0.2° | 0.3° |
| C4 | C25 | O27 | H45 | 180.0° | 180.0° |
| C4 | C5 | C6 | H29 | 180.0° | 180.0° |
| C5 | C4 | C25 | O27 | 2.4° | 0.1° |
| C4 | C5 | C6 | H30 | 180.0° | 180.0° |
| C5 | C4 | C3 | H28 | 179.5° | 179.5° |
| H29 | C5 | C6 | H30 | 0.0° | 0.1° |
| H34 | C13 | C12 | H33 | 0.0° | 0.1° |
| H35 | C15 | C16 | H36 | 0.6° | 0.0° |
| H39 | C20 | C21 | H40 | 0.3° | 0.3° |
| H39 | C20 | C19 | H38 | 0.0° | 0.4° |
| H40 | C21 | C22 | H41 | 0.5° | 0.4° |
| H42 | C24 | H44 | H43 | 119.9° | 120.0° |
| H37 | C18 | C19 | H38 | 0.0° | 0.3° |
