UP4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| O1 | C3 | doub | 1.21Å | 1.26Å | |
| C6 | C9 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| O | C3 | sing | 1.34Å | 1.26Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.34Å | |
| C1 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C14 | C | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.75Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C6 | C7 | 109.6° | 109.5° |
| C8 | C6 | C9 | 109.0° | 109.5° |
| C8 | C6 | C5 | 109.9° | 109.5° |
| C6 | C8 | H17 | 109.5° | 109.4° |
| C6 | C8 | H18 | 109.5° | 109.5° |
| C6 | C8 | H19 | 109.5° | 109.4° |
| C7 | C6 | C9 | 108.7° | 109.4° |
| C7 | C6 | C5 | 110.3° | 109.5° |
| C6 | C7 | H4 | 109.5° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| O1 | C3 | O | 125.6° | 120.0° |
| O1 | C3 | C2 | 116.5° | 120.0° |
| C9 | C6 | C5 | 109.4° | 109.5° |
| C6 | C9 | H7 | 109.5° | 109.5° |
| C6 | C9 | H8 | 109.5° | 109.5° |
| C6 | C9 | H9 | 109.4° | 109.5° |
| C6 | C5 | C4 | 117.4° | 109.5° |
| C6 | C5 | H2 | 107.5° | 109.5° |
| C6 | C5 | H3 | 107.4° | 109.4° |
| O | C3 | C2 | 117.9° | 120.0° |
| C3 | O | H14 | 109.5° | 117.0° |
| C3 | C2 | C4 | 107.6° | 109.5° |
| C3 | C2 | N | 112.5° | 109.5° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| C5 | C4 | C2 | 116.4° | 109.5° |
| C4 | C5 | H2 | 107.5° | 109.5° |
| C4 | C5 | H3 | 107.5° | 109.5° |
| C5 | C4 | H15 | 107.7° | 109.5° |
| C5 | C4 | H16 | 107.7° | 109.5° |
| C4 | C2 | N | 110.6° | 109.4° |
| C4 | C2 | H1 | 108.5° | 109.5° |
| C2 | C4 | H15 | 107.7° | 109.5° |
| C2 | C4 | H16 | 107.7° | 109.5° |
| C2 | N | C1 | 124.8° | 120.0° |
| N | C2 | H1 | 109.3° | 109.4° |
| C2 | N | H13 | 117.6° | 120.0° |
| N | C1 | O2 | 123.2° | 120.1° |
| N | C1 | C | 115.8° | 120.0° |
| C1 | N | H13 | 117.6° | 120.1° |
| O2 | C1 | C | 121.1° | 120.0° |
| C1 | C | C14 | 119.0° | 120.1° |
| C1 | C | C10 | 120.9° | 120.2° |
| C | C14 | C13 | 119.1° | 119.8° |
| C14 | C | C10 | 119.8° | 119.7° |
| C | C14 | H12 | 120.4° | 120.0° |
| C14 | C13 | CL | 118.9° | 119.9° |
| C14 | C13 | C12 | 122.3° | 120.1° |
| C13 | C14 | H12 | 120.5° | 120.1° |
| C | C10 | C11 | 119.1° | 119.9° |
| C | C10 | H10 | 120.4° | 120.0° |
| CL | C13 | C12 | 118.7° | 120.0° |
| C13 | C12 | C11 | 117.7° | 120.3° |
| C13 | C12 | H11 | 121.2° | 119.8° |
| C10 | C11 | C12 | 122.0° | 120.1° |
| C10 | C11 | CL1 | 119.1° | 120.0° |
| C11 | C10 | H10 | 120.5° | 120.1° |
| C12 | C11 | CL1 | 118.9° | 119.9° |
| C11 | C12 | H11 | 121.2° | 119.9° |
| H2 | C5 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.4° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.4° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.4° |
| H17 | C8 | H19 | 109.4° | 109.5° |
| H18 | C8 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C6 | C7 | C9 | 119.0° | 120.0° |
| C8 | C6 | C7 | C5 | 121.1° | 120.0° |
| C8 | C6 | C9 | C5 | 120.2° | 120.0° |
| C8 | C6 | C5 | C4 | 62.3° | 60.0° |
| C8 | C6 | C5 | H2 | 176.5° | 180.0° |
| C8 | C6 | C5 | H3 | 58.9° | 60.0° |
| C8 | C6 | C7 | H4 | 180.0° | 60.0° |
| C8 | C6 | C7 | H5 | 60.0° | 60.0° |
| C8 | C6 | C7 | H6 | 60.0° | 180.0° |
| C8 | C6 | C9 | H7 | 180.0° | 180.0° |
| C8 | C6 | C9 | H8 | 60.0° | 60.0° |
| C8 | C6 | C9 | H9 | 60.0° | 60.0° |
| C6 | C8 | H17 | H18 | 120.0° | 120.0° |
| C6 | C8 | H17 | H19 | 120.0° | 120.0° |
| C6 | C8 | H18 | H19 | 120.0° | 120.0° |
| C7 | C6 | C9 | C5 | 120.4° | 120.0° |
| C7 | C6 | C5 | C4 | 58.6° | 60.0° |
| C7 | C6 | C5 | H2 | 62.6° | 60.0° |
| C7 | C6 | C5 | H3 | 179.8° | 180.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C6 | C9 | H7 | 60.7° | 60.0° |
| C7 | C6 | C9 | H8 | 59.3° | 180.0° |
| C7 | C6 | C9 | H9 | 179.3° | 60.0° |
| C7 | C6 | C8 | H17 | 180.0° | 60.0° |
| C7 | C6 | C8 | H18 | 60.0° | 180.0° |
| C7 | C6 | C8 | H19 | 60.0° | 60.0° |
| O1 | C3 | O | C2 | 179.2° | 180.0° |
| O1 | C3 | C2 | C4 | 68.7° | 120.0° |
| O1 | C3 | C2 | N | 169.3° | 0.0° |
| O1 | C3 | C2 | H1 | 48.3° | 120.0° |
| O1 | C3 | O | H14 | 0.0° | 0.0° |
| C9 | C6 | C5 | C4 | 178.1° | 180.0° |
| C9 | C6 | C5 | H2 | 56.9° | 60.0° |
| C9 | C6 | C5 | H3 | 60.8° | 60.0° |
| C9 | C6 | C7 | H4 | 61.0° | 60.0° |
| C9 | C6 | C7 | H5 | 179.0° | 180.0° |
| C9 | C6 | C7 | H6 | 59.0° | 60.0° |
| C6 | C9 | H7 | H8 | 120.0° | 120.0° |
| C6 | C9 | H7 | H9 | 120.0° | 120.0° |
| C6 | C9 | H8 | H9 | 119.9° | 120.0° |
| C9 | C6 | C8 | H17 | 61.3° | 60.0° |
| C9 | C6 | C8 | H18 | 58.8° | 60.0° |
| C9 | C6 | C8 | H19 | 178.8° | 180.0° |
| C6 | C5 | C4 | H2 | 121.2° | 120.0° |
| C6 | C5 | C4 | H3 | 121.2° | 120.0° |
| C6 | C5 | C4 | C2 | 155.5° | 180.0° |
| C6 | C5 | H2 | H3 | 116.4° | 120.0° |
| C5 | C6 | C7 | H4 | 58.9° | 180.0° |
| C5 | C6 | C7 | H5 | 61.1° | 60.0° |
| C5 | C6 | C7 | H6 | 178.9° | 60.0° |
| C5 | C6 | C9 | H7 | 59.8° | 59.9° |
| C5 | C6 | C9 | H8 | 179.8° | 60.0° |
| C5 | C6 | C9 | H9 | 60.3° | 180.0° |
| C6 | C5 | C4 | H15 | 83.5° | 59.9° |
| C6 | C5 | C4 | H16 | 34.5° | 60.0° |
| C5 | C6 | C8 | H17 | 58.6° | 180.0° |
| C5 | C6 | C8 | H18 | 178.7° | 60.0° |
| C5 | C6 | C8 | H19 | 61.3° | 60.0° |
| O | C3 | C2 | C4 | 110.5° | 60.0° |
| O | C3 | C2 | N | 11.5° | 180.0° |
| O | C3 | C2 | H1 | 132.4° | 60.0° |
| C3 | C2 | C4 | C5 | 167.5° | 175.0° |
| C3 | C2 | C4 | N | 123.2° | 120.0° |
| C3 | C2 | C4 | H1 | 116.9° | 120.1° |
| C3 | C2 | N | H1 | 120.3° | 120.0° |
| C3 | C2 | N | C1 | 65.2° | 85.0° |
| C3 | C2 | N | H13 | 114.8° | 95.0° |
| C2 | C3 | O | H14 | 179.2° | 180.0° |
| C3 | C2 | C4 | H15 | 71.5° | 65.0° |
| C3 | C2 | C4 | H16 | 46.5° | 55.0° |
| C5 | C4 | C2 | H15 | 121.0° | 120.1° |
| C5 | C4 | C2 | H16 | 121.0° | 120.0° |
| C5 | C4 | C2 | N | 44.3° | 65.0° |
| C5 | C4 | C2 | H1 | 75.6° | 54.9° |
| C4 | C5 | H2 | H3 | 116.4° | 120.0° |
| C5 | C4 | H15 | H16 | 116.8° | 120.0° |
| C4 | C2 | N | H1 | 119.4° | 119.9° |
| C4 | C2 | N | C1 | 174.5° | 155.0° |
| C2 | C4 | C5 | H2 | 34.3° | 60.0° |
| C2 | C4 | C5 | H3 | 83.4° | 60.0° |
| C4 | C2 | N | H13 | 5.6° | 25.1° |
| C2 | C4 | H15 | H16 | 116.9° | 119.9° |
| C2 | N | C1 | H13 | 180.0° | 179.9° |
| C2 | N | C1 | O2 | 9.8° | 0.0° |
| C2 | N | C1 | C | 172.0° | 180.0° |
| N | C2 | C4 | H15 | 165.3° | 55.1° |
| N | C2 | C4 | H16 | 76.7° | 175.0° |
| N | C1 | O2 | C | 178.1° | 180.0° |
| N | C1 | C | C14 | 109.8° | 180.0° |
| N | C1 | C | C10 | 64.5° | 0.6° |
| C1 | N | C2 | H1 | 55.1° | 35.1° |
| O2 | C1 | C | C14 | 68.4° | 0.0° |
| O2 | C1 | C | C10 | 117.3° | 179.4° |
| O2 | C1 | N | H13 | 170.2° | 180.0° |
| C1 | C | C14 | C10 | 174.4° | 179.4° |
| C1 | C | C14 | C13 | 171.5° | 180.0° |
| C1 | C | C10 | C11 | 172.8° | 180.0° |
| C1 | C | C10 | H10 | 7.2° | 0.3° |
| C1 | C | C14 | H12 | 8.5° | 0.6° |
| C | C1 | N | H13 | 8.0° | 0.0° |
| C | C14 | C13 | H12 | 180.0° | 179.4° |
| C | C14 | C13 | CL | 173.3° | 179.8° |
| C | C14 | C13 | C12 | 2.6° | 0.3° |
| C14 | C | C10 | C11 | 1.4° | 0.6° |
| C14 | C | C10 | H10 | 178.6° | 179.7° |
| C13 | C14 | C | C10 | 2.9° | 0.6° |
| C14 | C13 | CL | C12 | 176.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C14 | C13 | C12 | H11 | 179.2° | 180.0° |
| C | C10 | C11 | H10 | 180.0° | 179.7° |
| C | C10 | C11 | C12 | 0.4° | 0.3° |
| C | C10 | C11 | CL1 | 179.5° | 179.7° |
| C10 | C | C14 | H12 | 177.1° | 180.0° |
| CL | C13 | C12 | C11 | 175.1° | 180.0° |
| CL | C13 | C12 | H11 | 4.9° | 0.1° |
| CL | C13 | C14 | H12 | 6.7° | 0.4° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | CL1 | 179.2° | 180.0° |
| C12 | C13 | C14 | H12 | 177.4° | 179.7° |
| C10 | C11 | C12 | CL1 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 179.2° | 180.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| CL1 | C11 | C10 | H10 | 0.5° | 0.0° |
| CL1 | C11 | C12 | H11 | 0.8° | 0.0° |
| H1 | C2 | N | H13 | 124.9° | 145.0° |
| H1 | C2 | C4 | H15 | 45.5° | 175.0° |
| H1 | C2 | C4 | H16 | 163.4° | 65.1° |
| H2 | C5 | C4 | H15 | 155.3° | 179.9° |
| H2 | C5 | C4 | H16 | 86.7° | 60.0° |
| H3 | C5 | C4 | H15 | 37.7° | 60.0° |
| H3 | C5 | C4 | H16 | 155.6° | 180.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H17 | C8 | H18 | H19 | 120.0° | 120.1° |
