RDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.48Å | |
| C1 | O1 | sing | 1.32Å | 1.32Å | |
| C1 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C2 | C7 | sing | 1.53Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.52Å | 1.43Å | |
| C3 | O3 | doub | 1.21Å | 1.35Å | |
| C4 | C5 | sing | 1.52Å | 1.42Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.52Å | 1.46Å | |
| C5 | O4 | doub | 1.21Å | 1.38Å | |
| C6 | C7 | sing | 1.53Å | 1.45Å | |
| C6 | CL1 | sing | 1.80Å | 1.71Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.51Å | 1.57Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C9 | O5 | doub | 1.21Å | 1.19Å | |
| C10 | C11 | sing | 1.53Å | 1.32Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.34Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.52Å | 1.45Å | |
| C14 | O6 | sing | 1.43Å | 1.38Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | O6 | sing | 1.43Å | 1.41Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | O1 | sing | 1.44Å | 1.45Å | |
| C17 | H17 | sing | 1.10Å | 1.11Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 112.4° | 125.8° |
| C2 | C1 | O2 | 123.8° | 117.5° |
| C1 | C2 | C3 | 116.7° | 109.8° |
| C1 | C2 | C7 | 124.6° | 109.0° |
| C1 | C2 | H2 | 76.5° | 110.9° |
| O1 | C1 | O2 | 123.8° | 116.7° |
| C1 | O1 | C17 | 123.5° | 129.3° |
| C3 | C2 | C7 | 118.7° | 108.6° |
| C3 | C2 | H2 | 166.8° | 108.7° |
| C2 | C3 | C4 | 121.9° | 117.0° |
| C2 | C3 | O3 | 122.1° | 121.8° |
| C7 | C2 | H2 | 48.2° | 109.8° |
| C2 | C7 | C6 | 118.2° | 109.7° |
| C2 | C7 | C8 | 121.9° | 110.1° |
| C2 | C7 | H7 | 87.3° | 109.0° |
| C4 | C3 | O3 | 116.0° | 121.2° |
| C3 | C4 | C5 | 119.1° | 105.3° |
| C3 | C4 | H41 | 108.7° | 110.2° |
| C3 | C4 | H42 | 108.8° | 110.3° |
| C5 | C4 | H41 | 108.7° | 110.1° |
| C5 | C4 | H42 | 108.7° | 110.3° |
| C4 | C5 | C6 | 120.4° | 116.0° |
| C4 | C5 | O4 | 121.6° | 122.0° |
| H41 | C4 | H42 | 101.3° | 110.6° |
| C6 | C5 | O4 | 118.0° | 122.0° |
| C5 | C6 | C7 | 121.6° | 109.2° |
| C5 | C6 | CL1 | 117.4° | 109.5° |
| C5 | C6 | H6 | 112.6° | 109.6° |
| C7 | C6 | CL1 | 121.0° | 109.6° |
| C7 | C6 | H6 | 16.2° | 109.4° |
| C6 | C7 | C8 | 119.9° | 109.7° |
| C6 | C7 | H7 | 154.2° | 109.1° |
| CL1 | C6 | H6 | 128.1° | 109.5° |
| C8 | C7 | H7 | 34.9° | 109.2° |
| C7 | C8 | C9 | 119.9° | 109.7° |
| C7 | C8 | H81 | 108.5° | 109.2° |
| C7 | C8 | H82 | 108.5° | 110.6° |
| C9 | C8 | H81 | 108.4° | 108.8° |
| C9 | C8 | H82 | 108.5° | 109.6° |
| C8 | C9 | C10 | 121.5° | 120.6° |
| C8 | C9 | O5 | 119.4° | 119.7° |
| H81 | C8 | H82 | 101.6° | 108.8° |
| C10 | C9 | O5 | 118.9° | 119.8° |
| C9 | C10 | C11 | 123.3° | 109.5° |
| C9 | C10 | H101 | 107.3° | 109.6° |
| C9 | C10 | H102 | 107.3° | 109.5° |
| C11 | C10 | H101 | 107.3° | 109.4° |
| C11 | C10 | H102 | 107.3° | 109.5° |
| C10 | C11 | C12 | 126.6° | 109.7° |
| C10 | C11 | H111 | 106.2° | 109.4° |
| C10 | C11 | H112 | 106.2° | 109.7° |
| H101 | C10 | H102 | 102.4° | 109.4° |
| C12 | C11 | H111 | 106.2° | 109.3° |
| C12 | C11 | H112 | 106.1° | 109.4° |
| C11 | C12 | C13 | 124.3° | 109.4° |
| C11 | C12 | H121 | 107.0° | 109.3° |
| C11 | C12 | H122 | 107.0° | 109.6° |
| H111 | C11 | H112 | 103.3° | 109.5° |
| C13 | C12 | H121 | 107.0° | 109.5° |
| C13 | C12 | H122 | 106.9° | 109.4° |
| C12 | C13 | C14 | 136.7° | 109.4° |
| C12 | C13 | H131 | 102.9° | 109.3° |
| C12 | C13 | H132 | 102.9° | 109.4° |
| H121 | C12 | H122 | 102.6° | 109.6° |
| C14 | C13 | H131 | 102.9° | 109.6° |
| C14 | C13 | H132 | 102.9° | 109.6° |
| C13 | C14 | C15 | 127.9° | 118.2° |
| C13 | C14 | O6 | 129.4° | 117.0° |
| C13 | C14 | H14 | 78.3° | 115.6° |
| H131 | C13 | H132 | 105.4° | 109.5° |
| C15 | C14 | O6 | 59.6° | 57.8° |
| C15 | C14 | H14 | 136.4° | 117.9° |
| C14 | C15 | C16 | 121.4° | 118.6° |
| C14 | C15 | O6 | 57.4° | 57.9° |
| C14 | C15 | H15 | 138.8° | 118.3° |
| O6 | C14 | H14 | 135.1° | 118.1° |
| C14 | O6 | C15 | 62.9° | 64.4° |
| C16 | C15 | O6 | 127.2° | 116.6° |
| C16 | C15 | H15 | 84.7° | 116.1° |
| C15 | C16 | C17 | 122.8° | 110.8° |
| C15 | C16 | H161 | 107.4° | 109.7° |
| C15 | C16 | H162 | 107.4° | 109.1° |
| O6 | C15 | H15 | 133.7° | 116.7° |
| C17 | C16 | H161 | 107.5° | 109.3° |
| C17 | C16 | H162 | 107.5° | 108.9° |
| C16 | C17 | C18 | 119.8° | 109.4° |
| C16 | C17 | O1 | 106.8° | 109.2° |
| C16 | C17 | H17 | 103.5° | 108.7° |
| H161 | C16 | H162 | 102.3° | 109.0° |
| C18 | C17 | O1 | 107.1° | 111.5° |
| C18 | C17 | H17 | 103.1° | 108.9° |
| C17 | C18 | H181 | 119.8° | 109.5° |
| C17 | C18 | H182 | 108.5° | 109.4° |
| C17 | C18 | H183 | 108.5° | 109.5° |
| O1 | C17 | H17 | 117.1° | 109.1° |
| H181 | C18 | H182 | 108.5° | 109.5° |
| H181 | C18 | H183 | 108.5° | 109.5° |
| H182 | C18 | H183 | 101.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 178.5° | 179.8° |
| C1 | C2 | C3 | C7 | 179.9° | 119.1° |
| C1 | C2 | C3 | H2 | 176.9° | 121.4° |
| C1 | C2 | C7 | H2 | 1.0° | 121.6° |
| C1 | C2 | C3 | C4 | 177.9° | 176.7° |
| C1 | C2 | C3 | O3 | 1.7° | 3.3° |
| C1 | C2 | C7 | C6 | 178.8° | 176.7° |
| C1 | C2 | C7 | C8 | 1.0° | 55.9° |
| C1 | C2 | C7 | H7 | 5.4° | 63.9° |
| C2 | C1 | O1 | C17 | 178.3° | 17.5° |
| O1 | C1 | C2 | C3 | 123.4° | 145.9° |
| O1 | C1 | C2 | C7 | 56.6° | 95.2° |
| O1 | C1 | C2 | H2 | 57.4° | 25.8° |
| C1 | O1 | C17 | C16 | 116.6° | 170.1° |
| C1 | O1 | C17 | C18 | 113.8° | 68.9° |
| C1 | O1 | C17 | H17 | 1.3° | 51.4° |
| O2 | C1 | C2 | C3 | 55.1° | 33.9° |
| O2 | C1 | C2 | C7 | 125.0° | 85.0° |
| O2 | C1 | C2 | H2 | 124.2° | 154.1° |
| O2 | C1 | O1 | C17 | 0.2° | 162.4° |
| C3 | C2 | C7 | H2 | 179.0° | 118.8° |
| C2 | C3 | C4 | O3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.1° | 52.9° |
| C2 | C3 | C4 | H41 | 124.1° | 65.7° |
| C2 | C3 | C4 | H42 | 126.4° | 171.9° |
| C3 | C2 | C7 | C6 | 1.1° | 57.1° |
| C3 | C2 | C7 | C8 | 179.1° | 63.7° |
| C3 | C2 | C7 | H7 | 174.7° | 176.5° |
| C7 | C2 | C3 | C4 | 2.0° | 57.6° |
| C7 | C2 | C3 | O3 | 178.3° | 122.4° |
| C2 | C7 | C6 | C5 | 0.6° | 58.0° |
| C2 | C7 | C6 | C8 | 179.8° | 121.0° |
| C2 | C7 | C6 | H7 | 170.3° | 119.3° |
| C2 | C7 | C6 | CL1 | 178.8° | 61.9° |
| C2 | C7 | C6 | H6 | 60.5° | 178.0° |
| C2 | C7 | C8 | H7 | 7.7° | 119.6° |
| C2 | C7 | C8 | C9 | 126.7° | 125.5° |
| C2 | C7 | C8 | H81 | 108.1° | 115.3° |
| C2 | C7 | C8 | H82 | 1.5° | 4.4° |
| H2 | C2 | C3 | C4 | 5.2° | 61.9° |
| H2 | C2 | C3 | O3 | 175.1° | 118.1° |
| H2 | C2 | C7 | C6 | 179.9° | 61.7° |
| H2 | C2 | C7 | C8 | 0.0° | 177.5° |
| H2 | C2 | C7 | H7 | 4.3° | 57.7° |
| C3 | C4 | C5 | H41 | 125.3° | 118.7° |
| C3 | C4 | C5 | H42 | 125.3° | 119.0° |
| C3 | C4 | H41 | H42 | 114.5° | 122.2° |
| C3 | C4 | C5 | C6 | 0.6° | 52.8° |
| C3 | C4 | C5 | O4 | 179.2° | 127.5° |
| O3 | C3 | C4 | C5 | 179.2° | 127.1° |
| O3 | C3 | C4 | H41 | 55.6° | 114.2° |
| O3 | C3 | C4 | H42 | 53.9° | 8.1° |
| C5 | C4 | H41 | H42 | 114.4° | 122.2° |
| C4 | C5 | C6 | O4 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 1.5° | 58.4° |
| C4 | C5 | C6 | CL1 | 177.9° | 61.5° |
| C4 | C5 | C6 | H6 | 16.7° | 178.3° |
| H41 | C4 | C5 | C6 | 125.8° | 65.9° |
| H41 | C4 | C5 | O4 | 53.9° | 113.8° |
| H42 | C4 | C5 | C6 | 124.7° | 171.8° |
| H42 | C4 | C5 | O4 | 55.5° | 8.5° |
| C5 | C6 | C7 | CL1 | 179.3° | 119.9° |
| C5 | C6 | C7 | H6 | 59.9° | 120.0° |
| C5 | C6 | CL1 | H6 | 162.8° | 120.2° |
| C5 | C6 | C7 | C8 | 179.3° | 63.1° |
| C5 | C6 | C7 | H7 | 170.9° | 177.3° |
| O4 | C5 | C6 | C7 | 178.3° | 121.9° |
| O4 | C5 | C6 | CL1 | 2.3° | 118.2° |
| O4 | C5 | C6 | H6 | 163.1° | 2.0° |
| C7 | C6 | CL1 | H6 | 17.8° | 120.0° |
| C6 | C7 | C8 | H7 | 172.5° | 119.6° |
| C6 | C7 | C8 | C9 | 53.1° | 113.7° |
| C6 | C7 | C8 | H81 | 72.1° | 5.5° |
| C6 | C7 | C8 | H82 | 178.4° | 125.3° |
| CL1 | C6 | C7 | C8 | 1.4° | 177.1° |
| CL1 | C6 | C7 | H7 | 8.5° | 57.4° |
| H6 | C6 | C7 | C8 | 119.4° | 57.0° |
| H6 | C6 | C7 | H7 | 129.3° | 62.7° |
| C7 | C8 | C9 | H81 | 125.3° | 119.5° |
| C7 | C8 | C9 | H82 | 125.2° | 121.6° |
| C7 | C8 | H81 | H82 | 114.2° | 120.8° |
| C7 | C8 | C9 | C10 | 43.1° | 93.3° |
| C7 | C8 | C9 | O5 | 132.6° | 86.8° |
| H7 | C7 | C8 | C9 | 134.4° | 5.9° |
| H7 | C7 | C8 | H81 | 100.4° | 125.1° |
| H7 | C7 | C8 | H82 | 9.1° | 115.2° |
| C9 | C8 | H81 | H82 | 114.1° | 119.4° |
| C8 | C9 | C10 | O5 | 175.7° | 179.9° |
| C8 | C9 | C10 | C11 | 34.8° | 99.2° |
| C8 | C9 | C10 | H101 | 90.5° | 140.9° |
| C8 | C9 | C10 | H102 | 160.1° | 20.8° |
| H81 | C8 | C9 | C10 | 168.3° | 147.2° |
| H81 | C8 | C9 | O5 | 7.4° | 32.6° |
| H82 | C8 | C9 | C10 | 82.1° | 28.3° |
| H82 | C8 | C9 | O5 | 102.1° | 151.5° |
| C9 | C10 | C11 | H101 | 125.3° | 120.1° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 112.8° | 120.1° |
| C9 | C10 | C11 | C12 | 179.2° | 161.1° |
| C9 | C10 | C11 | H111 | 55.6° | 79.1° |
| C9 | C10 | C11 | H112 | 54.0° | 41.0° |
| O5 | C9 | C10 | C11 | 149.5° | 81.0° |
| O5 | C9 | C10 | H101 | 85.2° | 39.0° |
| O5 | C9 | C10 | H102 | 24.2° | 159.0° |
| C11 | C10 | H101 | H102 | 112.8° | 119.9° |
| C10 | C11 | C12 | H111 | 125.2° | 119.9° |
| C10 | C11 | C12 | H112 | 125.2° | 120.3° |
| C10 | C11 | H111 | H112 | 111.6° | 120.2° |
| C10 | C11 | C12 | C13 | 179.2° | 157.7° |
| C10 | C11 | C12 | H121 | 55.5° | 82.4° |
| C10 | C11 | C12 | H122 | 53.9° | 37.8° |
| H101 | C10 | C11 | C12 | 53.9° | 41.0° |
| H101 | C10 | C11 | H111 | 179.1° | 160.8° |
| H101 | C10 | C11 | H112 | 71.3° | 79.1° |
| H102 | C10 | C11 | C12 | 55.5° | 78.9° |
| H102 | C10 | C11 | H111 | 69.7° | 40.9° |
| H102 | C10 | C11 | H112 | 179.3° | 161.0° |
| C12 | C11 | H111 | H112 | 111.5° | 119.8° |
| C11 | C12 | C13 | H121 | 125.3° | 119.8° |
| C11 | C12 | C13 | H122 | 125.3° | 120.1° |
| C11 | C12 | H121 | H122 | 112.4° | 120.2° |
| C11 | C12 | C13 | C14 | 0.4° | 66.4° |
| C11 | C12 | C13 | H131 | 124.9° | 53.6° |
| C11 | C12 | C13 | H132 | 125.7° | 173.5° |
| H111 | C11 | C12 | C13 | 54.0° | 37.8° |
| H111 | C11 | C12 | H121 | 179.3° | 157.7° |
| H111 | C11 | C12 | H122 | 71.3° | 82.1° |
| H112 | C11 | C12 | C13 | 55.5° | 82.0° |
| H112 | C11 | C12 | H121 | 69.8° | 37.8° |
| H112 | C11 | C12 | H122 | 179.2° | 158.1° |
| C13 | C12 | H121 | H122 | 112.4° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 119.9° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 107.5° | 119.8° |
| C12 | C13 | C14 | C15 | 54.2° | 132.9° |
| C12 | C13 | C14 | O6 | 133.2° | 161.0° |
| C12 | C13 | C14 | H14 | 86.8° | 14.8° |
| H121 | C12 | C13 | C14 | 125.7° | 173.8° |
| H121 | C12 | C13 | H131 | 0.4° | 66.2° |
| H121 | C12 | C13 | H132 | 109.0° | 53.7° |
| H122 | C12 | C13 | C14 | 124.9° | 53.6° |
| H122 | C12 | C13 | H131 | 109.8° | 173.7° |
| H122 | C12 | C13 | H132 | 0.4° | 66.5° |
| C14 | C13 | H131 | H132 | 107.5° | 120.2° |
| C13 | C14 | C15 | O6 | 118.4° | 105.8° |
| C13 | C14 | C15 | H14 | 116.5° | 147.0° |
| C13 | C14 | O6 | H14 | 116.8° | 145.4° |
| C13 | C14 | C15 | C16 | 124.9° | 149.2° |
| C13 | C14 | C15 | H15 | 2.6° | 0.4° |
| H131 | C13 | C14 | C15 | 179.5° | 13.0° |
| H131 | C13 | C14 | O6 | 101.5° | 79.1° |
| H131 | C13 | C14 | H14 | 38.5° | 134.7° |
| H132 | C13 | C14 | C15 | 71.1° | 107.1° |
| H132 | C13 | C14 | O6 | 7.9° | 41.1° |
| H132 | C13 | C14 | H14 | 147.9° | 105.2° |
| C15 | C14 | O6 | H14 | 127.0° | 106.9° |
| C14 | C15 | C16 | O6 | 70.8° | 66.2° |
| C14 | C15 | C16 | H15 | 146.0° | 150.2° |
| C14 | C15 | O6 | H15 | 128.7° | 108.1° |
| C14 | C15 | C16 | C17 | 96.9° | 74.0° |
| C14 | C15 | C16 | H161 | 28.4° | 165.2° |
| C14 | C15 | C16 | H162 | 137.8° | 45.9° |
| H14 | C14 | C15 | C16 | 8.3° | 2.2° |
| H14 | C14 | C15 | H15 | 113.9° | 147.4° |
| C16 | C15 | O6 | H15 | 124.4° | 143.4° |
| C15 | C16 | C17 | H161 | 125.2° | 121.0° |
| C15 | C16 | C17 | H162 | 125.3° | 120.0° |
| C15 | C16 | H161 | H162 | 112.9° | 119.4° |
| C15 | C16 | C17 | C18 | 51.8° | 45.9° |
| C15 | C16 | C17 | O1 | 70.1° | 76.4° |
| C15 | C16 | C17 | H17 | 165.8° | 164.7° |
| O6 | C15 | C16 | C17 | 167.7° | 140.1° |
| O6 | C15 | C16 | H161 | 42.5° | 99.1° |
| O6 | C15 | C16 | H162 | 67.0° | 20.3° |
| H15 | C15 | C16 | C17 | 49.1° | 76.3° |
| H15 | C15 | C16 | H161 | 174.3° | 44.5° |
| H15 | C15 | C16 | H162 | 76.2° | 163.9° |
| C17 | C16 | H161 | H162 | 113.1° | 118.9° |
| C16 | C17 | C18 | O1 | 121.7° | 120.9° |
| C16 | C17 | C18 | H17 | 114.2° | 118.7° |
| C16 | C17 | O1 | H17 | 115.3° | 118.6° |
| C16 | C17 | C18 | H181 | 180.0° | 61.3° |
| C16 | C17 | C18 | H182 | 54.7° | 178.7° |
| C16 | C17 | C18 | H183 | 54.7° | 58.7° |
| H161 | C16 | C17 | C18 | 177.0° | 75.1° |
| H161 | C16 | C17 | O1 | 55.2° | 162.6° |
| H161 | C16 | C17 | H17 | 69.0° | 43.7° |
| H162 | C16 | C17 | C18 | 73.4° | 165.9° |
| H162 | C16 | C17 | O1 | 164.7° | 43.6° |
| H162 | C16 | C17 | H17 | 40.5° | 75.3° |
| C18 | C17 | O1 | H17 | 115.1° | 120.3° |
| C17 | C18 | H181 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H183 | 125.3° | 120.0° |
| C17 | C18 | H182 | H183 | 114.1° | 120.0° |
| O1 | C17 | C18 | H181 | 58.3° | 59.5° |
| O1 | C17 | C18 | H182 | 176.4° | 60.4° |
| O1 | C17 | C18 | H183 | 67.0° | 179.6° |
| H17 | C17 | C18 | H181 | 65.8° | 180.0° |
| H17 | C17 | C18 | H182 | 59.5° | 60.1° |
| H17 | C17 | C18 | H183 | 168.9° | 59.9° |
| H181 | C18 | H182 | H183 | 114.2° | 120.0° |
