UJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C3 | sing | 1.51Å | 1.51Å | |
| O14 | C13 | sing | 1.35Å | 1.35Å | |
| C12 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| N5 | C4 | doub | 1.30Å | 1.30Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | O15 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | N8 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H36 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.08Å | 1.08Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C24 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C9 | H30 | sing | 1.08Å | 1.08Å | |
| O14 | H33 | sing | 0.97Å | 0.95Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H40 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C22 | C23 | 109.5° | 109.5° |
| C24 | C22 | C19 | 109.4° | 109.5° |
| C24 | C22 | H38 | 109.4° | 109.4° |
| C22 | C24 | H42 | 109.5° | 109.5° |
| C22 | C24 | H44 | 109.5° | 109.5° |
| C22 | C24 | H43 | 109.5° | 109.4° |
| C23 | C22 | C19 | 109.4° | 109.5° |
| C23 | C22 | H38 | 109.4° | 109.5° |
| C22 | C23 | H40 | 109.5° | 109.5° |
| C22 | C23 | H39 | 109.5° | 109.5° |
| C22 | C23 | H41 | 109.5° | 109.5° |
| C22 | C19 | C18 | 120.0° | 120.0° |
| C22 | C19 | C20 | 120.0° | 120.0° |
| C19 | C22 | H38 | 109.7° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H35 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H36 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.0° |
| C18 | C17 | H34 | 120.0° | 120.0° |
| C17 | C18 | H35 | 120.0° | 120.0° |
| C20 | C21 | C16 | 120.0° | 120.0° |
| C21 | C20 | H36 | 120.0° | 120.0° |
| C20 | C21 | H37 | 120.0° | 120.0° |
| C17 | C16 | C21 | 120.0° | 120.0° |
| C17 | C16 | C3 | 120.0° | 120.0° |
| C16 | C17 | H34 | 120.0° | 120.0° |
| C21 | C16 | C3 | 120.0° | 120.0° |
| C16 | C21 | H37 | 120.0° | 120.0° |
| C16 | C3 | C4 | 109.4° | 109.5° |
| C16 | C3 | O2 | 109.5° | 109.4° |
| C16 | C3 | H28 | 109.1° | 109.5° |
| O14 | C13 | C10 | 120.0° | 120.0° |
| O14 | C13 | O15 | 120.0° | 120.0° |
| C13 | O14 | H33 | 109.5° | 117.0° |
| C11 | C12 | C6 | 120.1° | 120.1° |
| C12 | C11 | C10 | 120.5° | 120.5° |
| C11 | C12 | H32 | 119.9° | 120.0° |
| C12 | C11 | H31 | 119.7° | 119.7° |
| C12 | C6 | N5 | 133.4° | 133.4° |
| C12 | C6 | C7 | 119.7° | 119.7° |
| C6 | C12 | H32 | 120.0° | 120.0° |
| C11 | C10 | C13 | 119.9° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C10 | C11 | H31 | 119.8° | 119.7° |
| C6 | N5 | C4 | 109.7° | 109.7° |
| N5 | C6 | C7 | 106.9° | 106.9° |
| N5 | C4 | C3 | 125.0° | 124.9° |
| N5 | C4 | N8 | 110.1° | 110.1° |
| C6 | C7 | C9 | 120.0° | 120.0° |
| C6 | C7 | N8 | 106.0° | 106.0° |
| C13 | C10 | C9 | 120.0° | 119.9° |
| C10 | C13 | O15 | 120.0° | 120.0° |
| C10 | C9 | C7 | 119.6° | 119.6° |
| C10 | C9 | H30 | 120.2° | 120.2° |
| C3 | C4 | N8 | 124.9° | 125.0° |
| C4 | C3 | O2 | 109.5° | 109.4° |
| C4 | C3 | H28 | 109.1° | 109.5° |
| C4 | N8 | C7 | 107.3° | 107.3° |
| C4 | N8 | H29 | 126.4° | 126.3° |
| C9 | C7 | N8 | 134.0° | 134.0° |
| C7 | C9 | H30 | 120.2° | 120.2° |
| C7 | N8 | H29 | 126.4° | 126.4° |
| C3 | O2 | C1 | 113.9° | 114.0° |
| O2 | C3 | H28 | 110.2° | 109.5° |
| O2 | C1 | H26 | 109.5° | 109.5° |
| O2 | C1 | H25 | 109.4° | 109.5° |
| O2 | C1 | H27 | 109.5° | 109.5° |
| H42 | C24 | H44 | 109.4° | 109.5° |
| H42 | C24 | H43 | 109.5° | 109.4° |
| H44 | C24 | H43 | 109.5° | 109.5° |
| H26 | C1 | H25 | 109.5° | 109.4° |
| H26 | C1 | H27 | 109.4° | 109.5° |
| H25 | C1 | H27 | 109.5° | 109.4° |
| H40 | C23 | H39 | 109.4° | 109.4° |
| H40 | C23 | H41 | 109.5° | 109.5° |
| H39 | C23 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C22 | C23 | C19 | 120.0° | 120.0° |
| C24 | C22 | C23 | H38 | 119.9° | 119.9° |
| C24 | C22 | C19 | H38 | 120.0° | 120.0° |
| C24 | C22 | C19 | C18 | 70.1° | 120.0° |
| C24 | C22 | C19 | C20 | 109.8° | 60.0° |
| C22 | C24 | H42 | H44 | 120.0° | 120.1° |
| C22 | C24 | H42 | H43 | 120.0° | 119.9° |
| C22 | C24 | H44 | H43 | 120.0° | 120.0° |
| C24 | C22 | C23 | H40 | 180.0° | 180.0° |
| C24 | C22 | C23 | H39 | 60.0° | 60.1° |
| C24 | C22 | C23 | H41 | 60.0° | 60.0° |
| C23 | C22 | C19 | H38 | 120.0° | 120.0° |
| C23 | C22 | C19 | C18 | 49.9° | 120.0° |
| C23 | C22 | C19 | C20 | 130.2° | 60.0° |
| C23 | C22 | C24 | H42 | 180.0° | 180.0° |
| C23 | C22 | C24 | H44 | 60.0° | 60.0° |
| C23 | C22 | C24 | H43 | 60.0° | 60.1° |
| C22 | C23 | H40 | H39 | 120.0° | 120.0° |
| C22 | C23 | H40 | H41 | 120.0° | 120.1° |
| C22 | C23 | H39 | H41 | 120.0° | 120.1° |
| C22 | C19 | C18 | C20 | 180.0° | 180.0° |
| C22 | C19 | C18 | C17 | 180.0° | 180.0° |
| C22 | C19 | C20 | C21 | 180.0° | 179.7° |
| C22 | C19 | C20 | H36 | 0.0° | 0.2° |
| C19 | C22 | C24 | H42 | 60.1° | 59.9° |
| C19 | C22 | C24 | H44 | 180.0° | 180.0° |
| C19 | C22 | C24 | H43 | 60.0° | 60.0° |
| C22 | C19 | C18 | H35 | 0.0° | 0.0° |
| C19 | C22 | C23 | H40 | 60.0° | 59.9° |
| C19 | C22 | C23 | H39 | 60.0° | 60.0° |
| C19 | C22 | C23 | H41 | 180.0° | 180.0° |
| C19 | C18 | C17 | H35 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H34 | 179.9° | 179.7° |
| C18 | C19 | C20 | H36 | 179.9° | 179.7° |
| C18 | C19 | C22 | H38 | 169.9° | 0.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C20 | C21 | H36 | 180.0° | 179.4° |
| C19 | C20 | C21 | C16 | 0.0° | 0.6° |
| C19 | C20 | C21 | H37 | 180.0° | 179.5° |
| C20 | C19 | C22 | H38 | 10.2° | 180.0° |
| C20 | C19 | C18 | H35 | 180.0° | 180.0° |
| C18 | C17 | C16 | H34 | 180.0° | 179.7° |
| C18 | C17 | C16 | C21 | 0.0° | 0.3° |
| C18 | C17 | C16 | C3 | 180.0° | 179.7° |
| C20 | C21 | C16 | C17 | 0.0° | 0.6° |
| C20 | C21 | C16 | H37 | 180.0° | 179.9° |
| C20 | C21 | C16 | C3 | 180.0° | 179.4° |
| C17 | C16 | C21 | C3 | 180.0° | 180.0° |
| C17 | C16 | C3 | C4 | 49.5° | 100.0° |
| C17 | C16 | C3 | O2 | 70.5° | 140.0° |
| C17 | C16 | C21 | H37 | 180.0° | 179.5° |
| C17 | C16 | C3 | H28 | 168.8° | 20.0° |
| C16 | C17 | C18 | H35 | 180.0° | 180.0° |
| C21 | C16 | C3 | C4 | 130.5° | 80.0° |
| C21 | C16 | C3 | O2 | 109.5° | 39.9° |
| C21 | C16 | C17 | H34 | 180.0° | 180.0° |
| C16 | C21 | C20 | H36 | 180.0° | 179.9° |
| C21 | C16 | C3 | H28 | 11.2° | 159.9° |
| C16 | C3 | C4 | N5 | 79.4° | 54.7° |
| C16 | C3 | C4 | O2 | 120.0° | 119.9° |
| C16 | C3 | C4 | H28 | 119.3° | 120.0° |
| C16 | C3 | C4 | N8 | 100.4° | 125.0° |
| C16 | C3 | O2 | H28 | 120.0° | 120.0° |
| C16 | C3 | O2 | C1 | 119.8° | 150.0° |
| C3 | C16 | C17 | H34 | 0.0° | 0.0° |
| C3 | C16 | C21 | H37 | 0.0° | 0.5° |
| O14 | C13 | C10 | C11 | 133.3° | 0.1° |
| O14 | C13 | C10 | O15 | 180.0° | 179.9° |
| O14 | C13 | C10 | C9 | 46.9° | 179.9° |
| C11 | C12 | C6 | H32 | 180.0° | 179.9° |
| C12 | C11 | C10 | H31 | 180.0° | 180.0° |
| C11 | C12 | C6 | N5 | 179.7° | 179.9° |
| C11 | C12 | C6 | C7 | 0.1° | 0.0° |
| C12 | C11 | C10 | C13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C6 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C6 | N5 | C7 | 179.7° | 179.9° |
| C12 | C6 | N5 | C4 | 179.9° | 179.8° |
| C12 | C6 | C7 | C9 | 0.0° | 0.1° |
| C12 | C6 | C7 | N8 | 180.0° | 179.9° |
| C6 | C12 | C11 | H31 | 179.9° | 180.0° |
| C11 | C10 | C13 | C9 | 179.9° | 180.0° |
| C11 | C10 | C13 | O15 | 46.7° | 180.0° |
| C11 | C10 | C9 | C7 | 0.2° | 0.0° |
| C10 | C11 | C12 | H32 | 179.9° | 180.0° |
| C11 | C10 | C9 | H30 | 179.9° | 180.0° |
| C6 | N5 | C4 | C3 | 179.8° | 180.0° |
| C6 | N5 | C4 | N8 | 0.4° | 0.2° |
| N5 | C6 | C7 | C9 | 179.8° | 180.0° |
| N5 | C6 | C7 | N8 | 0.2° | 0.1° |
| N5 | C6 | C12 | H32 | 0.3° | 0.1° |
| C4 | N5 | C6 | C7 | 0.4° | 0.1° |
| N5 | C4 | C3 | N8 | 179.8° | 179.7° |
| N5 | C4 | N8 | C7 | 0.2° | 0.3° |
| N5 | C4 | C3 | O2 | 40.6° | 174.7° |
| N5 | C4 | C3 | H28 | 161.3° | 65.3° |
| N5 | C4 | N8 | H29 | 179.7° | 179.7° |
| C6 | C7 | C9 | C10 | 0.1° | 0.1° |
| C6 | C7 | N8 | C4 | 0.0° | 0.2° |
| C6 | C7 | C9 | N8 | 180.0° | 180.0° |
| C7 | C6 | C12 | H32 | 180.0° | 179.9° |
| C6 | C7 | N8 | H29 | 180.0° | 179.8° |
| C6 | C7 | C9 | H30 | 179.9° | 179.9° |
| C13 | C10 | C9 | C7 | 180.0° | 180.0° |
| C13 | C10 | C11 | H31 | 0.0° | 0.0° |
| C13 | C10 | C9 | H30 | 0.0° | 0.0° |
| C10 | C13 | O14 | H33 | 180.0° | 180.0° |
| C9 | C10 | C13 | O15 | 133.1° | 0.0° |
| C10 | C9 | C7 | H30 | 180.0° | 180.0° |
| C10 | C9 | C7 | N8 | 179.9° | 179.9° |
| C9 | C10 | C11 | H31 | 179.8° | 180.0° |
| O15 | C13 | O14 | H33 | 0.0° | 0.1° |
| C3 | C4 | N8 | C7 | 179.9° | 180.0° |
| C4 | C3 | O2 | H28 | 120.0° | 120.0° |
| C4 | C3 | O2 | C1 | 120.3° | 90.0° |
| C3 | C4 | N8 | H29 | 0.1° | 0.0° |
| C4 | N8 | C7 | C9 | 180.0° | 179.8° |
| C4 | N8 | C7 | H29 | 180.0° | 180.0° |
| N8 | C4 | C3 | O2 | 139.6° | 5.0° |
| N8 | C4 | C3 | H28 | 19.0° | 115.0° |
| C9 | C7 | N8 | H29 | 0.0° | 0.2° |
| N8 | C7 | C9 | H30 | 0.0° | 0.0° |
| C3 | O2 | C1 | H26 | 180.0° | 60.0° |
| C3 | O2 | C1 | H25 | 60.0° | 180.0° |
| C3 | O2 | C1 | H27 | 60.0° | 60.0° |
| O2 | C1 | H26 | H25 | 120.0° | 120.0° |
| O2 | C1 | H26 | H27 | 120.0° | 120.1° |
| O2 | C1 | H25 | H27 | 120.0° | 120.0° |
| C1 | O2 | C3 | H28 | 0.3° | 30.0° |
| H34 | C17 | C18 | H35 | 0.1° | 0.3° |
| H36 | C20 | C21 | H37 | 0.1° | 0.1° |
| H38 | C22 | C24 | H42 | 60.1° | 60.1° |
| H38 | C22 | C24 | H44 | 59.9° | 60.0° |
| H38 | C22 | C24 | H43 | 179.8° | 179.9° |
| H38 | C22 | C23 | H40 | 60.1° | 60.1° |
| H38 | C22 | C23 | H39 | 179.9° | NaN° |
| H38 | C22 | C23 | H41 | 59.9° | 60.0° |
| H42 | C24 | H44 | H43 | 120.0° | 119.9° |
| H26 | C1 | H25 | H27 | 120.0° | 120.0° |
| H32 | C12 | C11 | H31 | 0.1° | 0.0° |
| H40 | C23 | H39 | H41 | 120.0° | 120.0° |
