UJ8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N13 | C12 | doub | 1.30Å | 1.30Å | Aromatic |
| C14 | C19 | doub | 1.41Å | 1.40Å | Aromatic |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | N20 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | O11 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H28 | sing | 1.08Å | 1.08Å | |
| C6 | H29 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H31 | sing | 1.08Å | 1.08Å | |
| O11 | H33 | sing | 0.97Å | 0.95Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| N20 | H38 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C3 | C2 | C4 | 109.5° | 109.5° |
| C3 | C2 | H24 | 109.4° | 109.5° |
| C2 | C3 | H26 | 109.5° | 109.5° |
| C2 | C3 | H25 | 109.5° | 109.5° |
| C2 | C3 | H27 | 109.5° | 109.4° |
| C1 | C2 | C4 | 109.4° | 109.5° |
| C1 | C2 | H24 | 109.4° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C4 | C5 | 120.0° | 120.0° |
| C2 | C4 | C9 | 120.0° | 120.0° |
| C4 | C2 | H24 | 109.7° | 109.5° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C9 | 119.9° | 120.0° |
| C4 | C5 | H28 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H28 | 120.0° | 120.0° |
| C5 | C6 | H29 | 120.0° | 120.0° |
| C4 | C9 | C8 | 120.0° | 120.0° |
| C4 | C9 | H31 | 120.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | C10 | 120.0° | 120.0° |
| C7 | C6 | H29 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H30 | 120.0° | 120.0° |
| C8 | C9 | H31 | 120.0° | 120.0° |
| C8 | C7 | C10 | 120.0° | 120.0° |
| C7 | C8 | H30 | 120.0° | 120.0° |
| C7 | C10 | C12 | 109.5° | 109.5° |
| C7 | C10 | O11 | 109.5° | 109.5° |
| C7 | C10 | H32 | 109.1° | 109.5° |
| C16 | C15 | C14 | 119.8° | 119.9° |
| C15 | C16 | C17 | 120.7° | 120.6° |
| C16 | C15 | H34 | 120.1° | 120.0° |
| C15 | C16 | H35 | 119.6° | 119.7° |
| C15 | C14 | N13 | 133.6° | 133.6° |
| C15 | C14 | C19 | 119.5° | 119.4° |
| C14 | C15 | H34 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.4° | 120.4° |
| C16 | C17 | H36 | 119.8° | 119.8° |
| C17 | C16 | H35 | 119.6° | 119.7° |
| C14 | N13 | C12 | 109.6° | 109.6° |
| N13 | C14 | C19 | 106.9° | 107.0° |
| N13 | C12 | C10 | 124.9° | 124.9° |
| N13 | C12 | N20 | 110.1° | 110.1° |
| C14 | C19 | C18 | 119.8° | 119.8° |
| C14 | C19 | N20 | 106.1° | 106.0° |
| C10 | C12 | N20 | 125.0° | 125.0° |
| C12 | C10 | O11 | 109.5° | 109.4° |
| C12 | C10 | H32 | 109.1° | 109.5° |
| C12 | N20 | C19 | 107.3° | 107.4° |
| C12 | N20 | H38 | 126.3° | 126.4° |
| C17 | C18 | C19 | 119.7° | 119.7° |
| C18 | C17 | H36 | 119.8° | 119.8° |
| C17 | C18 | H37 | 120.2° | 120.1° |
| O11 | C10 | H32 | 110.2° | 109.5° |
| C10 | O11 | H33 | 109.5° | 114.1° |
| C18 | C19 | N20 | 134.1° | 134.2° |
| C19 | C18 | H37 | 120.2° | 120.1° |
| C19 | N20 | H38 | 126.4° | 126.3° |
| H23 | C1 | H22 | 109.5° | 109.4° |
| H23 | C1 | H21 | 109.5° | 109.5° |
| H22 | C1 | H21 | 109.5° | 109.5° |
| H26 | C3 | H25 | 109.5° | 109.5° |
| H26 | C3 | H27 | 109.4° | 109.5° |
| H25 | C3 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | C4 | 120.0° | 120.0° |
| C3 | C2 | C1 | H24 | 119.8° | 120.0° |
| C3 | C2 | C4 | H24 | 120.0° | 120.0° |
| C3 | C2 | C4 | C5 | 142.4° | 59.7° |
| C3 | C2 | C4 | C9 | 37.7° | 120.0° |
| C3 | C2 | C1 | H23 | 180.0° | 60.0° |
| C3 | C2 | C1 | H22 | 60.0° | 180.0° |
| C3 | C2 | C1 | H21 | 60.0° | 60.0° |
| C2 | C3 | H26 | H25 | 120.0° | 120.0° |
| C2 | C3 | H26 | H27 | 120.0° | 120.0° |
| C2 | C3 | H25 | H27 | 120.0° | 120.0° |
| C1 | C2 | C4 | H24 | 120.0° | 120.0° |
| C1 | C2 | C4 | C5 | 97.6° | 60.2° |
| C1 | C2 | C4 | C9 | 82.3° | 120.0° |
| C2 | C1 | H23 | H22 | 120.0° | 120.0° |
| C2 | C1 | H23 | H21 | 120.0° | 120.0° |
| C2 | C1 | H22 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H26 | 180.0° | 60.0° |
| C1 | C2 | C3 | H25 | 60.0° | 180.0° |
| C1 | C2 | C3 | H27 | 60.0° | 60.0° |
| C2 | C4 | C5 | C9 | 179.9° | 179.8° |
| C2 | C4 | C5 | C6 | 180.0° | 179.7° |
| C2 | C4 | C9 | C8 | 179.8° | 179.8° |
| C2 | C4 | C5 | H28 | 0.1° | 0.2° |
| C4 | C2 | C1 | H23 | 60.0° | 180.0° |
| C4 | C2 | C1 | H22 | 60.0° | 60.1° |
| C4 | C2 | C1 | H21 | 180.0° | 60.0° |
| C4 | C2 | C3 | H26 | 60.0° | 60.0° |
| C4 | C2 | C3 | H25 | 180.0° | 60.0° |
| C4 | C2 | C3 | H27 | 60.0° | 180.0° |
| C2 | C4 | C9 | H31 | 0.2° | 0.2° |
| C4 | C5 | C6 | H28 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H29 | 180.0° | 180.0° |
| C5 | C4 | C2 | H24 | 22.4° | 179.7° |
| C5 | C4 | C9 | H31 | 179.8° | 180.0° |
| C6 | C5 | C4 | C9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H29 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | C10 | 180.0° | 180.0° |
| C4 | C9 | C8 | H31 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C4 | C5 | H28 | 180.0° | 180.0° |
| C4 | C9 | C8 | H30 | 179.6° | 180.0° |
| C9 | C4 | C2 | H24 | 157.7° | 0.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | C10 | 179.7° | 179.9° |
| C6 | C7 | C10 | C12 | 83.3° | 100.0° |
| C6 | C7 | C10 | O11 | 156.7° | 140.0° |
| C7 | C6 | C5 | H28 | 179.9° | 180.0° |
| C6 | C7 | C8 | H30 | 179.5° | 179.9° |
| C6 | C7 | C10 | H32 | 36.0° | 20.0° |
| C9 | C8 | C7 | H30 | 180.0° | 179.9° |
| C9 | C8 | C7 | C10 | 179.8° | 179.9° |
| C8 | C7 | C10 | C12 | 97.0° | 80.0° |
| C8 | C7 | C10 | O11 | 23.0° | 39.9° |
| C8 | C7 | C6 | H29 | 179.7° | 180.0° |
| C8 | C7 | C10 | H32 | 143.6° | 160.0° |
| C7 | C8 | C9 | H31 | 179.6° | 179.9° |
| C7 | C10 | C12 | N13 | 113.8° | 55.0° |
| C7 | C10 | C12 | O11 | 120.0° | 120.0° |
| C7 | C10 | C12 | H32 | 119.3° | 120.0° |
| C7 | C10 | C12 | N20 | 66.5° | 125.0° |
| C7 | C10 | O11 | H32 | 120.0° | 120.0° |
| C10 | C7 | C6 | H29 | 0.0° | 0.1° |
| C10 | C7 | C8 | H30 | 0.2° | 0.0° |
| C7 | C10 | O11 | H33 | 180.0° | 60.0° |
| C16 | C15 | C14 | H34 | 180.0° | 179.8° |
| C15 | C16 | C17 | H35 | 180.0° | 180.0° |
| C16 | C15 | C14 | N13 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H36 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | N13 | C19 | 180.0° | 180.0° |
| C15 | C14 | N13 | C12 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C15 | C14 | C19 | N20 | 179.8° | 180.0° |
| C14 | C15 | C16 | H35 | 179.9° | 180.0° |
| C16 | C17 | C18 | H36 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C15 | H34 | 179.9° | 179.7° |
| C16 | C17 | C18 | H37 | 179.9° | 180.0° |
| C14 | N13 | C12 | C10 | 180.0° | 180.0° |
| C14 | N13 | C12 | N20 | 0.2° | 0.0° |
| N13 | C14 | C19 | C18 | 180.0° | 180.0° |
| N13 | C14 | C19 | N20 | 0.2° | 0.0° |
| N13 | C14 | C15 | H34 | 0.0° | 0.3° |
| C12 | N13 | C14 | C19 | 0.0° | 0.0° |
| N13 | C12 | C10 | N20 | 179.7° | 180.0° |
| N13 | C12 | C10 | O11 | 126.2° | 175.0° |
| N13 | C12 | N20 | C19 | 0.4° | 0.0° |
| N13 | C12 | C10 | H32 | 5.5° | 65.0° |
| N13 | C12 | N20 | H38 | 179.6° | 180.0° |
| C14 | C19 | N20 | C12 | 0.4° | 0.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | N20 | 179.7° | 180.0° |
| C19 | C14 | C15 | H34 | 180.0° | 179.7° |
| C14 | C19 | C18 | H37 | 180.0° | 180.0° |
| C14 | C19 | N20 | H38 | 179.7° | 180.0° |
| C12 | C10 | O11 | H32 | 120.0° | 120.0° |
| C10 | C12 | N20 | C19 | 179.9° | 180.0° |
| C12 | C10 | O11 | H33 | 60.0° | 60.0° |
| C10 | C12 | N20 | H38 | 0.1° | 0.0° |
| N20 | C12 | C10 | O11 | 53.6° | 5.0° |
| C12 | N20 | C19 | C18 | 179.9° | 180.0° |
| C12 | N20 | C19 | H38 | 180.0° | 180.0° |
| N20 | C12 | C10 | H32 | 174.2° | 115.0° |
| C17 | C18 | C19 | H37 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 179.7° | 180.0° |
| C18 | C17 | C16 | H35 | 179.9° | 180.0° |
| C19 | C18 | C17 | H36 | 179.9° | 180.0° |
| C18 | C19 | N20 | H38 | 0.0° | 0.0° |
| N20 | C19 | C18 | H37 | 0.3° | 0.0° |
| H28 | C5 | C6 | H29 | 0.1° | 0.0° |
| H30 | C8 | C9 | H31 | 0.4° | 0.0° |
| H32 | C10 | O11 | H33 | 60.0° | 180.0° |
| H34 | C15 | C16 | H35 | 0.1° | 0.2° |
| H36 | C17 | C16 | H35 | 0.1° | 0.0° |
| H36 | C17 | C18 | H37 | 0.1° | 0.0° |
| H24 | C2 | C1 | H23 | 60.2° | 60.0° |
| H24 | C2 | C1 | H22 | 179.9° | 60.0° |
| H24 | C2 | C1 | H21 | 59.8° | NaN° |
| H24 | C2 | C3 | H26 | 60.1° | 180.0° |
| H24 | C2 | C3 | H25 | 59.9° | 60.0° |
| H24 | C2 | C3 | H27 | 179.9° | 60.0° |
| H23 | C1 | H22 | H21 | 120.0° | 120.0° |
| H26 | C3 | H25 | H27 | 120.0° | 120.0° |
