7UT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O01 | sing | 1.43Å | 1.40Å | |
| O01 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C7 | sing | 1.53Å | 1.57Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.34Å | 1.29Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C01 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O01 | C12 | 112.8° | 114.0° |
| O01 | C01 | H16 | 109.5° | 109.5° |
| O01 | C01 | H17 | 109.5° | 109.4° |
| O01 | C01 | H18 | 109.5° | 109.5° |
| O01 | C12 | C11 | 109.6° | 109.5° |
| O01 | C12 | H13 | 109.4° | 109.5° |
| O01 | C12 | H14 | 109.5° | 109.4° |
| C12 | C11 | C10 | 106.5° | 109.5° |
| C12 | C11 | H11 | 110.2° | 109.4° |
| C12 | C11 | H12 | 110.2° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C11 | C10 | C9 | 110.1° | 109.5° |
| C10 | C11 | H11 | 110.2° | 109.5° |
| C10 | C11 | H12 | 110.2° | 109.5° |
| C11 | C10 | H25 | 109.3° | 109.5° |
| C11 | C10 | H26 | 109.3° | 109.5° |
| C10 | C9 | C8 | 106.1° | 109.5° |
| C10 | C9 | H9 | 110.3° | 109.5° |
| C10 | C9 | H10 | 110.3° | 109.5° |
| C9 | C10 | H25 | 109.3° | 109.4° |
| C9 | C10 | H26 | 109.3° | 109.4° |
| C9 | C8 | C7 | 108.5° | 109.5° |
| C8 | C9 | H9 | 110.3° | 109.5° |
| C8 | C9 | H10 | 110.3° | 109.4° |
| C9 | C8 | H23 | 109.8° | 109.5° |
| C9 | C8 | H24 | 109.7° | 109.4° |
| C8 | C7 | C6 | 109.8° | 109.5° |
| C8 | C7 | H7 | 109.4° | 109.5° |
| C8 | C7 | H8 | 109.4° | 109.5° |
| C7 | C8 | H23 | 109.7° | 109.5° |
| C7 | C8 | H24 | 109.7° | 109.5° |
| C7 | C6 | C5 | 109.1° | 109.5° |
| C7 | C6 | H5 | 109.6° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.4° |
| C6 | C7 | H8 | 109.4° | 109.4° |
| C6 | C5 | C4 | 110.4° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C6 | C5 | H21 | 109.2° | 109.4° |
| C6 | C5 | H22 | 109.3° | 109.4° |
| C4 | C3 | C2 | 109.3° | 109.5° |
| C3 | C4 | C5 | 109.8° | 109.5° |
| C3 | C4 | H3 | 109.4° | 109.4° |
| C3 | C4 | H4 | 109.4° | 109.4° |
| C4 | C3 | H19 | 109.5° | 109.5° |
| C4 | C3 | H20 | 109.5° | 109.5° |
| C3 | C2 | C1 | 108.5° | 109.5° |
| C3 | C2 | H1 | 109.7° | 109.4° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C2 | C3 | H19 | 109.5° | 109.4° |
| C2 | C3 | H20 | 109.5° | 109.5° |
| C5 | C4 | H3 | 109.4° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.5° |
| C4 | C5 | H21 | 109.2° | 109.5° |
| C4 | C5 | H22 | 109.2° | 109.5° |
| C2 | C1 | O1 | 119.0° | 120.0° |
| C2 | C1 | O2 | 121.0° | 120.0° |
| C1 | C2 | H1 | 109.7° | 109.5° |
| C1 | C2 | H2 | 109.7° | 109.5° |
| O1 | C1 | O2 | 119.9° | 120.0° |
| C1 | O2 | H15 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H16 | C01 | H17 | 109.4° | 109.4° |
| H16 | C01 | H18 | 109.4° | 109.5° |
| H17 | C01 | H18 | 109.5° | 109.5° |
| H19 | C3 | H20 | 109.5° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.5° |
| H23 | C8 | H24 | 109.5° | 109.4° |
| H25 | C10 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O01 | C12 | C11 | 151.2° | 180.0° |
| C01 | O01 | C12 | H13 | 31.2° | 60.0° |
| C01 | O01 | C12 | H14 | 88.8° | 60.0° |
| O01 | C01 | H16 | H17 | 120.0° | 119.9° |
| O01 | C01 | H16 | H18 | 120.0° | 120.1° |
| O01 | C01 | H17 | H18 | 120.0° | 120.0° |
| O01 | C12 | C11 | H13 | 120.0° | 120.0° |
| O01 | C12 | C11 | H14 | 120.0° | 120.0° |
| O01 | C12 | C11 | C10 | 138.3° | 180.0° |
| O01 | C12 | C11 | H11 | 102.2° | 60.0° |
| O01 | C12 | C11 | H12 | 18.8° | 59.9° |
| O01 | C12 | H13 | H14 | 120.0° | 120.0° |
| C12 | O01 | C01 | H16 | 180.0° | 59.9° |
| C12 | O01 | C01 | H17 | 60.0° | 60.0° |
| C12 | O01 | C01 | H18 | 60.0° | 180.0° |
| C12 | C11 | C10 | H11 | 119.5° | 120.0° |
| C12 | C11 | C10 | H12 | 119.5° | 120.0° |
| C12 | C11 | C10 | C9 | 124.1° | 180.0° |
| C12 | C11 | H11 | H12 | 121.4° | 119.9° |
| C11 | C12 | H13 | H14 | 119.9° | 120.0° |
| C12 | C11 | C10 | H25 | 4.0° | 60.0° |
| C12 | C11 | C10 | H26 | 115.8° | 60.1° |
| C11 | C10 | C9 | H25 | 120.1° | 120.0° |
| C11 | C10 | C9 | H26 | 120.1° | 120.0° |
| C11 | C10 | C9 | C8 | 140.2° | 180.0° |
| C11 | C10 | C9 | H9 | 100.3° | 60.0° |
| C11 | C10 | C9 | H10 | 20.7° | 60.0° |
| C10 | C11 | H11 | H12 | 121.4° | 120.1° |
| C10 | C11 | C12 | H13 | 18.2° | 60.0° |
| C10 | C11 | C12 | H14 | 101.7° | 60.0° |
| C11 | C10 | H25 | H26 | 119.7° | 120.1° |
| C10 | C9 | C8 | H9 | 119.4° | 120.0° |
| C10 | C9 | C8 | H10 | 119.5° | 120.1° |
| C10 | C9 | C8 | C7 | 53.1° | 180.0° |
| C10 | C9 | H9 | H10 | 121.5° | 120.0° |
| C9 | C10 | C11 | H11 | 116.4° | 60.0° |
| C9 | C10 | C11 | H12 | 4.6° | 60.0° |
| C10 | C9 | C8 | H23 | 173.0° | 59.9° |
| C10 | C9 | C8 | H24 | 66.7° | 60.0° |
| C9 | C10 | H25 | H26 | 119.7° | 120.0° |
| C9 | C8 | C7 | H23 | 119.9° | 120.1° |
| C9 | C8 | C7 | H24 | 119.8° | 120.0° |
| C9 | C8 | C7 | C6 | 174.2° | 180.0° |
| C9 | C8 | C7 | H7 | 54.1° | 60.0° |
| C9 | C8 | C7 | H8 | 65.8° | 60.1° |
| C8 | C9 | H9 | H10 | 121.6° | 119.9° |
| C9 | C8 | H23 | H24 | 120.5° | 119.9° |
| C8 | C9 | C10 | H25 | 20.1° | 60.0° |
| C8 | C9 | C10 | H26 | 99.7° | 60.0° |
| C8 | C7 | C6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | H8 | 120.0° | 120.0° |
| C8 | C7 | C6 | C5 | 161.1° | 180.0° |
| C8 | C7 | C6 | H5 | 78.9° | 60.0° |
| C8 | C7 | C6 | H6 | 41.2° | 60.0° |
| C8 | C7 | H7 | H8 | 119.9° | 120.0° |
| C7 | C8 | C9 | H9 | 66.3° | 59.9° |
| C7 | C8 | C9 | H10 | 172.6° | 60.0° |
| C7 | C8 | H23 | H24 | 120.4° | 120.0° |
| C7 | C6 | C5 | H5 | 120.0° | 120.0° |
| C7 | C6 | C5 | H6 | 119.9° | 120.1° |
| C7 | C6 | C5 | C4 | 130.3° | 180.0° |
| C7 | C6 | H5 | H6 | 120.2° | 120.0° |
| C6 | C7 | H7 | H8 | 119.8° | 120.0° |
| C7 | C6 | C5 | H21 | 10.1° | 60.0° |
| C7 | C6 | C5 | H22 | 109.6° | 60.0° |
| C6 | C7 | C8 | H23 | 65.9° | 59.9° |
| C6 | C7 | C8 | H24 | 54.4° | 60.0° |
| C6 | C5 | C4 | C3 | 113.4° | NaN° |
| C6 | C5 | C4 | H21 | 120.1° | 120.0° |
| C6 | C5 | C4 | H22 | 120.2° | 120.0° |
| C6 | C5 | C4 | H3 | 6.7° | 60.0° |
| C6 | C5 | C4 | H4 | 126.5° | 60.0° |
| C5 | C6 | H5 | H6 | 120.1° | 119.9° |
| C5 | C6 | C7 | H7 | 41.1° | 60.0° |
| C5 | C6 | C7 | H8 | 78.8° | 60.0° |
| C6 | C5 | H21 | H22 | 119.6° | 119.9° |
| C4 | C3 | C2 | H19 | 120.0° | 120.0° |
| C4 | C3 | C2 | H20 | 120.0° | 120.0° |
| C3 | C4 | C5 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | H4 | 120.1° | 120.0° |
| C4 | C3 | C2 | C1 | 162.2° | 180.0° |
| C4 | C3 | C2 | H1 | 42.4° | 60.0° |
| C4 | C3 | C2 | H2 | 77.9° | 60.0° |
| C3 | C4 | H3 | H4 | 119.9° | 119.9° |
| C4 | C3 | H19 | H20 | 120.1° | 120.0° |
| C3 | C4 | C5 | H21 | 6.7° | 60.0° |
| C3 | C4 | C5 | H22 | 126.5° | 60.0° |
| C2 | C3 | C4 | C5 | 160.4° | 180.0° |
| C3 | C2 | C1 | H1 | 119.8° | 120.0° |
| C3 | C2 | C1 | H2 | 119.8° | 120.0° |
| C3 | C2 | C1 | O1 | 15.2° | 0.0° |
| C3 | C2 | C1 | O2 | 168.3° | 180.0° |
| C3 | C2 | H1 | H2 | 120.5° | 120.0° |
| C2 | C3 | C4 | H3 | 79.5° | 60.0° |
| C2 | C3 | C4 | H4 | 40.4° | 60.0° |
| C2 | C3 | H19 | H20 | 120.1° | 120.0° |
| C5 | C4 | H3 | H4 | 119.8° | 120.1° |
| C4 | C5 | C6 | H5 | 109.8° | 60.0° |
| C4 | C5 | C6 | H6 | 10.3° | 59.9° |
| C5 | C4 | C3 | H19 | 79.6° | 60.0° |
| C5 | C4 | C3 | H20 | 40.5° | 60.0° |
| C4 | C5 | H21 | H22 | 119.5° | 120.1° |
| C2 | C1 | O1 | O2 | 176.6° | 180.0° |
| C1 | C2 | H1 | H2 | 120.5° | 120.1° |
| C2 | C1 | O2 | H15 | 176.5° | 180.0° |
| C1 | C2 | C3 | H19 | 77.8° | 60.0° |
| C1 | C2 | C3 | H20 | 42.3° | 60.0° |
| O1 | C1 | C2 | H1 | 104.6° | 120.0° |
| O1 | C1 | C2 | H2 | 135.1° | 120.0° |
| O1 | C1 | O2 | H15 | 0.0° | 0.0° |
| O2 | C1 | C2 | H1 | 71.9° | 60.0° |
| O2 | C1 | C2 | H2 | 48.4° | 60.0° |
| H1 | C2 | C3 | H19 | 162.4° | 180.0° |
| H1 | C2 | C3 | H20 | 77.5° | 60.0° |
| H2 | C2 | C3 | H19 | 42.0° | 60.0° |
| H2 | C2 | C3 | H20 | 162.1° | NaN° |
| H3 | C4 | C3 | H19 | 40.4° | 180.0° |
| H3 | C4 | C3 | H20 | 160.5° | 60.0° |
| H3 | C4 | C5 | H21 | 126.8° | 180.0° |
| H3 | C4 | C5 | H22 | 113.5° | 60.0° |
| H4 | C4 | C3 | H19 | 160.3° | 60.0° |
| H4 | C4 | C3 | H20 | 79.6° | 180.0° |
| H4 | C4 | C5 | H21 | 113.3° | 60.0° |
| H4 | C4 | C5 | H22 | 6.4° | 180.0° |
| H5 | C6 | C7 | H7 | 161.0° | 60.0° |
| H5 | C6 | C7 | H8 | 41.1° | 180.0° |
| H5 | C6 | C5 | H21 | 130.1° | 60.0° |
| H5 | C6 | C5 | H22 | 10.3° | 180.0° |
| H6 | C6 | C7 | H7 | 78.8° | 180.0° |
| H6 | C6 | C7 | H8 | 161.3° | 60.0° |
| H6 | C6 | C5 | H21 | 109.8° | 180.0° |
| H6 | C6 | C5 | H22 | 130.5° | 60.1° |
| H7 | C7 | C8 | H23 | 174.0° | 179.9° |
| H7 | C7 | C8 | H24 | 65.7° | 59.9° |
| H8 | C7 | C8 | H23 | 54.1° | 60.0° |
| H8 | C7 | C8 | H24 | 174.4° | 180.0° |
| H9 | C9 | C8 | H23 | 53.5° | 180.0° |
| H9 | C9 | C8 | H24 | 173.8° | 60.1° |
| H9 | C9 | C10 | H25 | 139.6° | 180.0° |
| H9 | C9 | C10 | H26 | 19.8° | 60.0° |
| H10 | C9 | C8 | H23 | 67.6° | 60.1° |
| H10 | C9 | C8 | H24 | 52.7° | 180.0° |
| H10 | C9 | C10 | H25 | 99.4° | 60.0° |
| H10 | C9 | C10 | H26 | 140.8° | 180.0° |
| H11 | C11 | C12 | H13 | 137.8° | 60.0° |
| H11 | C11 | C12 | H14 | 17.8° | 180.0° |
| H11 | C11 | C10 | H25 | 123.5° | 60.0° |
| H11 | C11 | C10 | H26 | 3.7° | 180.0° |
| H12 | C11 | C12 | H13 | 101.3° | 179.9° |
| H12 | C11 | C12 | H14 | 138.8° | 60.0° |
| H12 | C11 | C10 | H25 | 115.5° | 180.0° |
| H12 | C11 | C10 | H26 | 124.7° | 60.0° |
| H16 | C01 | H17 | H18 | 119.9° | 120.0° |
