UQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C1 | C6 | sing | 1.48Å | 1.45Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| C2 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C4 | O4 | doub | 1.22Å | 1.29Å | |
| C5 | C6 | doub | 1.34Å | 1.36Å | |
| C5 | CM5 | sing | 1.51Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| CM2 | O2 | sing | 1.43Å | 1.42Å | |
| CM2 | H2M1 | sing | 1.09Å | 1.11Å | |
| CM2 | H2M2 | sing | 1.09Å | 1.11Å | |
| CM2 | H2M3 | sing | 1.09Å | 1.12Å | |
| CM3 | O3 | sing | 1.43Å | 1.38Å | |
| CM3 | H3M1 | sing | 1.09Å | 1.11Å | |
| CM3 | H3M2 | sing | 1.09Å | 1.11Å | |
| CM3 | H3M3 | sing | 1.09Å | 1.11Å | |
| CM5 | H5M1 | sing | 1.09Å | 1.12Å | |
| CM5 | H5M2 | sing | 1.09Å | 1.12Å | |
| CM5 | H5M3 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.51Å | 1.32Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | doub | 1.31Å | 1.37Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | doub | 1.31Å | 1.40Å | |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | C16 | sing | 1.51Å | 1.56Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | O1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C1 | C2 | O2 | 115.6° | 120.1° |
| C6 | C1 | O1 | 118.7° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.1° |
| C1 | C6 | C7 | 120.0° | 120.0° |
| C3 | C2 | O2 | 124.2° | 120.0° |
| C2 | C3 | C4 | 119.7° | 119.8° |
| C2 | C3 | O3 | 122.3° | 120.1° |
| C2 | O2 | CM2 | 117.0° | 106.8° |
| C4 | C3 | O3 | 117.9° | 120.1° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | O4 | 120.8° | 120.0° |
| C3 | O3 | CM3 | 129.9° | 106.8° |
| C5 | C4 | O4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C4 | C5 | CM5 | 117.4° | 119.9° |
| C6 | C5 | CM5 | 122.0° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C5 | CM5 | H5M1 | 117.4° | 109.5° |
| C5 | CM5 | H5M2 | 109.4° | 109.5° |
| C5 | CM5 | H5M3 | 109.4° | 109.5° |
| C6 | C7 | C8 | 112.0° | 109.5° |
| C6 | C7 | H71 | 111.3° | 109.5° |
| C6 | C7 | H72 | 111.2° | 109.4° |
| O2 | CM2 | H2M1 | 116.9° | 109.5° |
| O2 | CM2 | H2M2 | 109.5° | 109.5° |
| O2 | CM2 | H2M3 | 109.5° | 109.5° |
| H2M1 | CM2 | H2M2 | 109.6° | 109.5° |
| H2M1 | CM2 | H2M3 | 109.6° | 109.4° |
| H2M2 | CM2 | H2M3 | 100.6° | 109.5° |
| O3 | CM3 | H3M1 | 129.8° | 109.5° |
| O3 | CM3 | H3M2 | 105.1° | 109.4° |
| O3 | CM3 | H3M3 | 105.1° | 109.5° |
| H3M1 | CM3 | H3M2 | 105.1° | 109.5° |
| H3M1 | CM3 | H3M3 | 105.2° | 109.5° |
| H3M2 | CM3 | H3M3 | 104.1° | 109.5° |
| H5M1 | CM5 | H5M2 | 109.3° | 109.5° |
| H5M1 | CM5 | H5M3 | 109.3° | 109.5° |
| H5M2 | CM5 | H5M3 | 100.7° | 109.4° |
| C8 | C7 | H71 | 111.2° | 109.5° |
| C8 | C7 | H72 | 111.2° | 109.4° |
| C7 | C8 | C9 | 122.7° | 120.0° |
| C7 | C8 | H8 | 116.6° | 120.1° |
| H71 | C7 | H72 | 99.2° | 109.5° |
| C9 | C8 | H8 | 120.7° | 119.9° |
| C8 | C9 | C10 | 122.4° | 120.0° |
| C8 | C9 | C11 | 118.3° | 120.1° |
| C10 | C9 | C11 | 119.3° | 120.0° |
| C9 | C10 | H101 | 122.3° | 109.5° |
| C9 | C10 | H102 | 107.6° | 109.5° |
| C9 | C10 | H103 | 107.6° | 109.5° |
| C9 | C11 | C12 | 115.7° | 109.6° |
| C9 | C11 | H111 | 110.0° | 109.5° |
| C9 | C11 | H112 | 110.0° | 109.4° |
| H101 | C10 | H102 | 107.7° | 109.5° |
| H101 | C10 | H103 | 107.6° | 109.4° |
| H102 | C10 | H103 | 102.2° | 109.5° |
| C12 | C11 | H111 | 109.9° | 109.5° |
| C12 | C11 | H112 | 109.9° | 109.5° |
| C11 | C12 | C13 | 115.6° | 109.5° |
| C11 | C12 | H121 | 110.1° | 109.5° |
| C11 | C12 | H122 | 110.1° | 109.5° |
| H111 | C11 | H112 | 100.3° | 109.3° |
| C13 | C12 | H121 | 109.9° | 109.5° |
| C13 | C12 | H122 | 109.9° | 109.5° |
| C12 | C13 | C14 | 138.2° | 120.0° |
| C12 | C13 | H13 | 115.9° | 120.0° |
| H121 | C12 | H122 | 100.2° | 109.4° |
| C14 | C13 | H13 | 106.0° | 120.0° |
| C13 | C14 | C15 | 123.4° | 120.0° |
| C13 | C14 | C16 | 124.0° | 120.0° |
| C15 | C14 | C16 | 112.5° | 120.0° |
| C14 | C15 | H151 | 123.4° | 109.4° |
| C14 | C15 | H152 | 107.2° | 109.5° |
| C14 | C15 | H153 | 107.3° | 109.4° |
| C14 | C16 | H161 | 124.1° | 109.5° |
| C14 | C16 | H162 | 107.1° | 109.5° |
| C14 | C16 | H163 | 107.1° | 109.4° |
| H151 | C15 | H152 | 107.2° | 109.5° |
| H151 | C15 | H153 | 107.3° | 109.5° |
| H152 | C15 | H153 | 102.5° | 109.5° |
| H161 | C16 | H162 | 107.0° | 109.6° |
| H161 | C16 | H163 | 107.0° | 109.5° |
| H162 | C16 | H163 | 102.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 177.0° | 179.9° |
| C1 | C2 | C3 | O2 | 175.3° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | O3 | 177.7° | 180.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.1° |
| C2 | C1 | C6 | C7 | 174.6° | 180.0° |
| C1 | C2 | O2 | CM2 | 58.6° | 67.1° |
| C6 | C1 | C2 | C3 | 1.7° | 0.1° |
| C6 | C1 | C2 | O2 | 174.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C1 | C6 | C5 | C7 | 176.4° | 179.9° |
| C1 | C6 | C5 | CM5 | 178.8° | 180.0° |
| C1 | C6 | C7 | C8 | 90.4° | 90.0° |
| C1 | C6 | C7 | H71 | 34.9° | 30.1° |
| C1 | C6 | C7 | H72 | 144.4° | 150.0° |
| O1 | C1 | C2 | C3 | 175.3° | 180.0° |
| O1 | C1 | C2 | O2 | 8.9° | 0.1° |
| O1 | C1 | C6 | C5 | 175.2° | 180.0° |
| O1 | C1 | C6 | C7 | 8.4° | 0.1° |
| C2 | C3 | C4 | O3 | 177.7° | 179.7° |
| C2 | C3 | C4 | C5 | 1.3° | 0.6° |
| C2 | C3 | C4 | O4 | 176.5° | 179.9° |
| C3 | C2 | O2 | CM2 | 116.9° | 113.0° |
| C2 | C3 | O3 | CM3 | 0.6° | 113.0° |
| O2 | C2 | C3 | C4 | 175.3° | 179.7° |
| O2 | C2 | C3 | O3 | 2.3° | 0.1° |
| C2 | O2 | CM2 | H2M1 | 180.0° | 176.3° |
| C2 | O2 | CM2 | H2M2 | 54.7° | 63.7° |
| C2 | O2 | CM2 | H2M3 | 54.7° | 56.4° |
| C3 | C4 | C5 | O4 | 177.8° | 179.4° |
| C3 | C4 | C5 | C6 | 1.1° | 0.6° |
| C3 | C4 | C5 | CM5 | 177.3° | 179.7° |
| C4 | C3 | O3 | CM3 | 177.0° | 67.3° |
| O3 | C3 | C4 | C5 | 176.4° | 179.7° |
| O3 | C3 | C4 | O4 | 5.8° | 0.3° |
| C3 | O3 | CM3 | H3M1 | 180.0° | 176.3° |
| C3 | O3 | CM3 | H3M2 | 54.7° | 63.7° |
| C3 | O3 | CM3 | H3M3 | 54.7° | 56.3° |
| C4 | C5 | C6 | CM5 | 178.3° | 179.6° |
| C4 | C5 | C6 | C7 | 175.9° | 179.7° |
| C4 | C5 | CM5 | H5M1 | 180.0° | 0.3° |
| C4 | C5 | CM5 | H5M2 | 54.7° | 120.3° |
| C4 | C5 | CM5 | H5M3 | 54.8° | 119.7° |
| O4 | C4 | C5 | C6 | 176.7° | 180.0° |
| O4 | C4 | C5 | CM5 | 4.9° | 0.3° |
| C6 | C5 | CM5 | H5M1 | 1.7° | 180.0° |
| C6 | C5 | CM5 | H5M2 | 123.6° | 60.0° |
| C6 | C5 | CM5 | H5M3 | 126.9° | 60.0° |
| C5 | C6 | C7 | C8 | 93.2° | 89.9° |
| C5 | C6 | C7 | H71 | 141.5° | 150.0° |
| C5 | C6 | C7 | H72 | 32.0° | 30.0° |
| CM5 | C5 | C6 | C7 | 2.3° | 0.1° |
| C5 | CM5 | H5M1 | H5M2 | 125.3° | 120.0° |
| C5 | CM5 | H5M1 | H5M3 | 125.3° | 120.0° |
| C5 | CM5 | H5M2 | H5M3 | 115.2° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.2° | 119.9° |
| C6 | C7 | H71 | H72 | 117.2° | 119.9° |
| C6 | C7 | C8 | C9 | 172.1° | 127.2° |
| C6 | C7 | C8 | H8 | 7.8° | 52.7° |
| O2 | CM2 | H2M1 | H2M2 | 125.2° | 120.0° |
| O2 | CM2 | H2M1 | H2M3 | 125.2° | 120.0° |
| O2 | CM2 | H2M2 | H2M3 | 115.2° | 120.0° |
| H2M1 | CM2 | H2M2 | H2M3 | 115.3° | 119.9° |
| O3 | CM3 | H3M1 | H3M2 | 125.2° | 120.0° |
| O3 | CM3 | H3M1 | H3M3 | 125.2° | 120.0° |
| O3 | CM3 | H3M2 | H3M3 | 110.2° | 120.0° |
| H3M1 | CM3 | H3M2 | H3M3 | 110.3° | 120.0° |
| H5M1 | CM5 | H5M2 | H5M3 | 115.0° | 120.0° |
| C8 | C7 | H71 | H72 | 117.1° | 120.0° |
| C7 | C8 | C9 | H8 | 179.9° | 179.9° |
| C7 | C8 | C9 | C10 | 4.2° | 7.5° |
| C7 | C8 | C9 | C11 | 177.6° | 172.4° |
| H71 | C7 | C8 | C9 | 62.6° | 7.2° |
| H71 | C7 | C8 | H8 | 117.4° | 172.8° |
| H72 | C7 | C8 | C9 | 46.9° | 112.8° |
| H72 | C7 | C8 | H8 | 133.0° | 67.2° |
| C8 | C9 | C10 | C11 | 178.2° | 179.9° |
| C8 | C9 | C10 | H101 | 179.9° | 5.5° |
| C8 | C9 | C10 | H102 | 54.7° | 125.5° |
| C8 | C9 | C10 | H103 | 54.8° | 114.5° |
| C8 | C9 | C11 | C12 | 149.6° | 89.9° |
| C8 | C9 | C11 | H111 | 24.3° | 149.9° |
| C8 | C9 | C11 | H112 | 85.2° | 30.1° |
| H8 | C8 | C9 | C10 | 175.9° | 172.5° |
| H8 | C8 | C9 | C11 | 2.3° | 7.5° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.2° | 120.0° |
| C9 | C10 | H102 | H103 | 113.2° | 120.0° |
| C10 | C9 | C11 | C12 | 32.2° | 90.0° |
| C10 | C9 | C11 | H111 | 157.4° | 30.1° |
| C10 | C9 | C11 | H112 | 93.0° | 150.0° |
| C11 | C9 | C10 | H101 | 1.9° | 174.6° |
| C11 | C9 | C10 | H102 | 123.4° | 54.6° |
| C11 | C9 | C10 | H103 | 127.1° | 65.4° |
| C9 | C11 | C12 | H111 | 125.3° | 120.2° |
| C9 | C11 | C12 | H112 | 125.3° | 120.0° |
| C9 | C11 | H111 | H112 | 115.8° | 119.9° |
| C9 | C11 | C12 | C13 | 112.5° | 180.0° |
| C9 | C11 | C12 | H121 | 122.3° | 59.9° |
| C9 | C11 | C12 | H122 | 12.7° | 60.0° |
| H101 | C10 | H102 | H103 | 113.2° | 120.0° |
| C12 | C11 | H111 | H112 | 115.7° | 119.9° |
| C11 | C12 | C13 | H121 | 125.3° | 120.1° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.9° | 119.9° |
| C11 | C12 | C13 | C14 | 72.2° | 127.2° |
| C11 | C12 | C13 | H13 | 107.9° | 52.8° |
| H111 | C11 | C12 | C13 | 12.8° | 59.9° |
| H111 | C11 | C12 | H121 | 112.5° | 180.0° |
| H111 | C11 | C12 | H122 | 138.0° | 60.1° |
| H112 | C11 | C12 | C13 | 122.2° | 60.0° |
| H112 | C11 | C12 | H121 | 3.0° | 60.1° |
| H112 | C11 | C12 | H122 | 112.6° | 180.0° |
| C13 | C12 | H121 | H122 | 115.7° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 172.5° |
| C12 | C13 | C14 | C16 | 180.0° | 7.5° |
| H121 | C12 | C13 | C14 | 162.5° | 7.2° |
| H121 | C12 | C13 | H13 | 17.4° | 172.8° |
| H122 | C12 | C13 | C14 | 53.1° | 112.8° |
| H122 | C12 | C13 | H13 | 126.8° | 67.2° |
| C13 | C14 | C15 | C16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H151 | 180.0° | 179.9° |
| C13 | C14 | C15 | H152 | 54.8° | 60.0° |
| C13 | C14 | C15 | H153 | 54.7° | 60.0° |
| C13 | C14 | C16 | H161 | 180.0° | 5.4° |
| C13 | C14 | C16 | H162 | 54.7° | 125.5° |
| C13 | C14 | C16 | H163 | 54.8° | 114.5° |
| H13 | C13 | C14 | C15 | 179.7° | 7.5° |
| H13 | C13 | C14 | C16 | 0.0° | 172.5° |
| C14 | C15 | H151 | H152 | 125.2° | 120.1° |
| C14 | C15 | H151 | H153 | 125.3° | 119.9° |
| C14 | C15 | H152 | H153 | 112.8° | 120.0° |
| C15 | C14 | C16 | H161 | 0.3° | 174.6° |
| C15 | C14 | C16 | H162 | 125.0° | 54.4° |
| C15 | C14 | C16 | H163 | 125.5° | 65.5° |
| C16 | C14 | C15 | H151 | 0.3° | 0.1° |
| C16 | C14 | C15 | H152 | 125.5° | 120.0° |
| C16 | C14 | C15 | H153 | 125.0° | 120.0° |
| C14 | C16 | H161 | H162 | 125.3° | 120.1° |
| C14 | C16 | H161 | H163 | 125.2° | 119.9° |
| C14 | C16 | H162 | H163 | 112.6° | 119.9° |
| H151 | C15 | H152 | H153 | 112.8° | 120.0° |
| H161 | C16 | H162 | H163 | 112.4° | 120.0° |
