UAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.24Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.39Å | |
| C5 | N2 | sing | 1.35Å | 1.32Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| N1 | C14 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | H6 | 120.4° | 120.0° |
| C11 | C10 | H11 | 119.9° | 120.0° |
| C10 | C9 | C8 | 121.6° | 120.0° |
| C10 | C9 | H10 | 119.2° | 120.0° |
| C9 | C10 | H11 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | H6 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C9 | C8 | C13 | 117.9° | 120.0° |
| C9 | C8 | C6 | 121.3° | 120.0° |
| C8 | C9 | H10 | 119.2° | 119.9° |
| O1 | C5 | N1 | 122.4° | 120.0° |
| O1 | C5 | N2 | 118.9° | 120.0° |
| C12 | C13 | C8 | 120.5° | 120.0° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C13 | C8 | C6 | 120.9° | 120.0° |
| C8 | C13 | H13 | 119.8° | 120.0° |
| C8 | C6 | N2 | 114.6° | 109.5° |
| C8 | C6 | C7 | 110.4° | 109.5° |
| C8 | C6 | H5 | 108.0° | 109.5° |
| C3 | C4 | N1 | 115.0° | 108.8° |
| C4 | C3 | C2 | 112.2° | 109.4° |
| C3 | C4 | H1 | 108.1° | 109.6° |
| C3 | C4 | H2 | 108.1° | 109.6° |
| C4 | C3 | H15 | 108.8° | 109.5° |
| C4 | C3 | H16 | 108.8° | 109.5° |
| C4 | N1 | C5 | 117.4° | 120.6° |
| C4 | N1 | C14 | 116.8° | 118.8° |
| N1 | C4 | H1 | 108.1° | 109.6° |
| N1 | C4 | H2 | 108.1° | 109.6° |
| N1 | C5 | N2 | 118.7° | 120.0° |
| C5 | N1 | C14 | 125.2° | 120.6° |
| C5 | N2 | C6 | 123.7° | 120.0° |
| C5 | N2 | H14 | 118.1° | 120.0° |
| N2 | C6 | C7 | 107.0° | 109.5° |
| N2 | C6 | H5 | 108.6° | 109.4° |
| C6 | N2 | H14 | 118.2° | 120.0° |
| C7 | C6 | H5 | 108.0° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.4° | 109.5° |
| C3 | C2 | C1 | 112.6° | 109.5° |
| C3 | C2 | C15 | 104.9° | 109.5° |
| C2 | C3 | H15 | 108.8° | 109.5° |
| C2 | C3 | H16 | 108.8° | 109.5° |
| C3 | C2 | H20 | 108.0° | 109.4° |
| N1 | C14 | C15 | 116.2° | 108.8° |
| N1 | C14 | H3 | 107.8° | 109.6° |
| N1 | C14 | H4 | 107.8° | 109.7° |
| C1 | C2 | C15 | 115.3° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.4° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C1 | C2 | H20 | 107.8° | 109.5° |
| C2 | C15 | C14 | 113.0° | 109.3° |
| C15 | C2 | H20 | 108.0° | 109.5° |
| C2 | C15 | H21 | 108.6° | 109.5° |
| C2 | C15 | H22 | 108.6° | 109.5° |
| C15 | C14 | H3 | 107.7° | 109.6° |
| C15 | C14 | H4 | 107.7° | 109.6° |
| C14 | C15 | H21 | 108.6° | 109.5° |
| C14 | C15 | H22 | 108.6° | 109.6° |
| H1 | C4 | H2 | 109.5° | 109.8° |
| H3 | C14 | H4 | 109.5° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.4° |
| H7 | C7 | H9 | 109.5° | 109.4° |
| H8 | C7 | H9 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H17 | C1 | H19 | 109.4° | 109.4° |
| H18 | C1 | H19 | 109.4° | 109.4° |
| H21 | C15 | H22 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 1.4° | 0.6° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C11 | C10 | C9 | H10 | 178.6° | 179.7° |
| C10 | C11 | C12 | H12 | 179.3° | 179.7° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C10 | C9 | C8 | H10 | 180.0° | 179.1° |
| C10 | C9 | C8 | C13 | 0.8° | 0.9° |
| C10 | C9 | C8 | C6 | 178.2° | 179.7° |
| C9 | C10 | C11 | H6 | 178.7° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 178.7° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.5° |
| C9 | C8 | C13 | C12 | 0.2° | 0.6° |
| C9 | C8 | C13 | C6 | 179.1° | 179.4° |
| C9 | C8 | C6 | N2 | 124.8° | 39.4° |
| C9 | C8 | C6 | C7 | 114.3° | 80.6° |
| C9 | C8 | C6 | H5 | 3.6° | 159.4° |
| C8 | C9 | C10 | H11 | 178.6° | 179.5° |
| C9 | C8 | C13 | H13 | 179.8° | 180.0° |
| O1 | C5 | N1 | C4 | 11.4° | 5.0° |
| O1 | C5 | N1 | N2 | 178.7° | 180.0° |
| O1 | C5 | N2 | C6 | 13.3° | 5.0° |
| O1 | C5 | N1 | C14 | 178.0° | 175.0° |
| O1 | C5 | N2 | H14 | 166.7° | 174.9° |
| C12 | C13 | C8 | H13 | 180.0° | 179.5° |
| C12 | C13 | C8 | C6 | 178.9° | 180.0° |
| C13 | C12 | C11 | H6 | 179.3° | 180.0° |
| C13 | C8 | C6 | N2 | 56.2° | 140.0° |
| C13 | C8 | C6 | C7 | 64.7° | 100.0° |
| C13 | C8 | C6 | H5 | 177.3° | 20.0° |
| C13 | C8 | C9 | H10 | 179.2° | 180.0° |
| C8 | C13 | C12 | H12 | 179.9° | 179.9° |
| C8 | C6 | N2 | C5 | 89.0° | 155.0° |
| C8 | C6 | N2 | C7 | 122.8° | 120.0° |
| C8 | C6 | N2 | H5 | 120.8° | 120.0° |
| C8 | C6 | C7 | H5 | 117.9° | 120.0° |
| C8 | C6 | C7 | H7 | 180.0° | 180.0° |
| C8 | C6 | C7 | H8 | 60.0° | 60.0° |
| C8 | C6 | C7 | H9 | 60.0° | 60.0° |
| C6 | C8 | C9 | H10 | 1.8° | 0.6° |
| C6 | C8 | C13 | H13 | 1.1° | 0.5° |
| C8 | C6 | N2 | H14 | 91.1° | 25.0° |
| C3 | C4 | N1 | H1 | 120.8° | 119.8° |
| C3 | C4 | N1 | H2 | 120.8° | 119.8° |
| C3 | C4 | N1 | C5 | 157.0° | 126.4° |
| C4 | C3 | C2 | H15 | 120.4° | 120.0° |
| C4 | C3 | C2 | H16 | 120.4° | 120.0° |
| C3 | C4 | N1 | C14 | 31.7° | 53.6° |
| C4 | C3 | C2 | C1 | 169.7° | 178.6° |
| C4 | C3 | C2 | C15 | 64.2° | 61.4° |
| C3 | C4 | H1 | H2 | 117.5° | 120.4° |
| C4 | C3 | H15 | H16 | 118.8° | 120.1° |
| C4 | C3 | C2 | H20 | 50.7° | 58.6° |
| C4 | N1 | C5 | C14 | 170.5° | 180.0° |
| C4 | N1 | C5 | N2 | 167.3° | 175.0° |
| N1 | C4 | C3 | C2 | 51.9° | 54.6° |
| C4 | N1 | C14 | C15 | 27.9° | 53.6° |
| N1 | C4 | H1 | H2 | 117.5° | 120.4° |
| C4 | N1 | C14 | H3 | 93.0° | 66.2° |
| C4 | N1 | C14 | H4 | 148.9° | 173.5° |
| N1 | C4 | C3 | H15 | 68.6° | 65.3° |
| N1 | C4 | C3 | H16 | 172.2° | 174.6° |
| N1 | C5 | N2 | C6 | 165.5° | 174.9° |
| C5 | N1 | C14 | C15 | 161.5° | 126.4° |
| C5 | N1 | C4 | H1 | 82.2° | 6.7° |
| C5 | N1 | C4 | H2 | 36.2° | 113.8° |
| C5 | N1 | C14 | H3 | 77.6° | 113.8° |
| C5 | N1 | C14 | H4 | 40.5° | 6.6° |
| N1 | C5 | N2 | H14 | 14.5° | 5.1° |
| C5 | N2 | C6 | H14 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 148.3° | 85.0° |
| N2 | C5 | N1 | C14 | 3.2° | 5.1° |
| C5 | N2 | C6 | H5 | 31.8° | 35.0° |
| N2 | C6 | C7 | H5 | 116.8° | 120.0° |
| N2 | C6 | C7 | H7 | 54.7° | 60.0° |
| N2 | C6 | C7 | H8 | 174.7° | 180.0° |
| N2 | C6 | C7 | H9 | 65.3° | 60.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.0° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C7 | C6 | N2 | H14 | 31.7° | 95.0° |
| C3 | C2 | C1 | C15 | 120.3° | 120.0° |
| C3 | C2 | C1 | H20 | 119.1° | 120.0° |
| C3 | C2 | C15 | H20 | 115.0° | 120.0° |
| C3 | C2 | C15 | C14 | 59.9° | 61.4° |
| C2 | C3 | C4 | H1 | 69.0° | 174.4° |
| C2 | C3 | C4 | H2 | 172.6° | 65.1° |
| C2 | C3 | H15 | H16 | 118.7° | 120.0° |
| C3 | C2 | C1 | H17 | 180.0° | 60.0° |
| C3 | C2 | C1 | H18 | 60.0° | 180.0° |
| C3 | C2 | C1 | H19 | 60.0° | 60.0° |
| C3 | C2 | C15 | H21 | 60.6° | 178.7° |
| C3 | C2 | C15 | H22 | 179.6° | 58.6° |
| N1 | C14 | C15 | C2 | 43.6° | 54.7° |
| N1 | C14 | C15 | H3 | 121.0° | 119.8° |
| N1 | C14 | C15 | H4 | 121.0° | 119.9° |
| C14 | N1 | C4 | H1 | 89.1° | 173.4° |
| C14 | N1 | C4 | H2 | 152.5° | 66.2° |
| N1 | C14 | H3 | H4 | 117.0° | 120.4° |
| N1 | C14 | C15 | H21 | 76.9° | 174.6° |
| N1 | C14 | C15 | H22 | 164.1° | 65.3° |
| C1 | C2 | C15 | H20 | 120.6° | 120.0° |
| C1 | C2 | C15 | C14 | 175.7° | 178.6° |
| C1 | C2 | C3 | H15 | 69.9° | 61.4° |
| C1 | C2 | C3 | H16 | 49.3° | 58.6° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H19 | 120.0° | 120.1° |
| C2 | C1 | H18 | H19 | 120.0° | 120.1° |
| C1 | C2 | C15 | H21 | 63.8° | 58.7° |
| C1 | C2 | C15 | H22 | 55.1° | 61.4° |
| C2 | C15 | C14 | H21 | 120.6° | 119.9° |
| C2 | C15 | C14 | H22 | 120.5° | 120.0° |
| C2 | C15 | C14 | H3 | 77.3° | 65.1° |
| C2 | C15 | C14 | H4 | 164.6° | 174.6° |
| C15 | C2 | C3 | H15 | 56.2° | 58.6° |
| C15 | C2 | C3 | H16 | 175.4° | 178.6° |
| C15 | C2 | C1 | H17 | 59.7° | 180.0° |
| C15 | C2 | C1 | H18 | 60.3° | 60.0° |
| C15 | C2 | C1 | H19 | 179.7° | 60.0° |
| C2 | C15 | H21 | H22 | 118.4° | 120.1° |
| C15 | C14 | H3 | H4 | 116.9° | 120.3° |
| C14 | C15 | C2 | H20 | 55.1° | 58.6° |
| C14 | C15 | H21 | H22 | 118.4° | 120.1° |
| H1 | C4 | C3 | H15 | 170.6° | 54.5° |
| H1 | C4 | C3 | H16 | 51.4° | 65.6° |
| H2 | C4 | C3 | H15 | 52.2° | 174.9° |
| H2 | C4 | C3 | H16 | 67.0° | 54.9° |
| H3 | C14 | C15 | H21 | 162.1° | 54.8° |
| H3 | C14 | C15 | H22 | 43.2° | 174.9° |
| H4 | C14 | C15 | H21 | 44.1° | 65.5° |
| H4 | C14 | C15 | H22 | 74.9° | 54.6° |
| H5 | C6 | C7 | H7 | 62.1° | 60.0° |
| H5 | C6 | C7 | H8 | 57.9° | 60.0° |
| H5 | C6 | C7 | H9 | 177.9° | 180.0° |
| H5 | C6 | N2 | H14 | 148.1° | 145.0° |
| H6 | C11 | C10 | H11 | 1.4° | 0.3° |
| H6 | C11 | C12 | H12 | 0.7° | 0.0° |
| H7 | C7 | H8 | H9 | 120.0° | 119.9° |
| H10 | C9 | C10 | H11 | 1.5° | 0.3° |
| H12 | C12 | C13 | H13 | 0.2° | 0.6° |
| H15 | C3 | C2 | H20 | 171.2° | 178.6° |
| H16 | C3 | C2 | H20 | 69.7° | 61.4° |
| H17 | C1 | H18 | H19 | 120.0° | 119.9° |
| H17 | C1 | C2 | H20 | 60.9° | 60.0° |
| H18 | C1 | C2 | H20 | 179.0° | 60.0° |
| H19 | C1 | C2 | H20 | 59.1° | 180.0° |
| H20 | C2 | C15 | H21 | 175.6° | 61.3° |
| H20 | C2 | C15 | H22 | 65.5° | 178.6° |
