D5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| C20 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | O3 | sing | 1.45Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| O3 | C16 | sing | 1.34Å | 1.46Å | |
| O2 | C16 | doub | 1.21Å | 1.22Å | |
| C16 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C14 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O | C14 | sing | 1.34Å | 1.46Å | |
| O | C15 | sing | 1.45Å | 1.43Å | |
| C1 | C6 | sing | 1.51Å | 1.50Å | |
| C1 | O4 | doub | 1.21Å | 1.22Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C17 | C20 | 109.3° | 109.5° |
| C19 | C17 | O3 | 110.6° | 109.5° |
| C19 | C17 | C18 | 110.1° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C20 | C17 | O3 | 108.4° | 109.4° |
| C20 | C17 | C18 | 109.5° | 109.5° |
| C17 | C20 | H8 | 109.5° | 109.5° |
| C17 | C20 | H9 | 109.5° | 109.4° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| O3 | C17 | C18 | 108.8° | 109.5° |
| C17 | O3 | C16 | 121.7° | 117.0° |
| C17 | C18 | H14 | 109.5° | 109.4° |
| C17 | C18 | H15 | 109.4° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.4° |
| O3 | C16 | O2 | 119.1° | 120.0° |
| O3 | C16 | C2 | 119.6° | 120.0° |
| O2 | C16 | C2 | 121.3° | 120.0° |
| C16 | C2 | C3 | 111.1° | 109.6° |
| C16 | C2 | C1 | 111.8° | 109.6° |
| C16 | C2 | H1 | 107.8° | 109.8° |
| C7 | C4 | C3 | 111.1° | 109.4° |
| C7 | C4 | C14 | 108.5° | 109.4° |
| C7 | C4 | C5 | 110.1° | 109.4° |
| C4 | C7 | H11 | 109.5° | 109.5° |
| C4 | C7 | H12 | 109.4° | 109.4° |
| C4 | C7 | H13 | 109.5° | 109.5° |
| C3 | C2 | C1 | 110.4° | 108.6° |
| C2 | C3 | C4 | 116.4° | 109.4° |
| C3 | C2 | H1 | 107.6° | 109.6° |
| C2 | C3 | H2 | 107.7° | 109.5° |
| C2 | C3 | H3 | 107.7° | 109.5° |
| C2 | C1 | C6 | 119.1° | 118.3° |
| C2 | C1 | O4 | 120.5° | 120.9° |
| C1 | C2 | H1 | 107.9° | 109.6° |
| C3 | C4 | C14 | 105.8° | 109.4° |
| C3 | C4 | C5 | 114.6° | 109.8° |
| C4 | C3 | H2 | 107.7° | 109.4° |
| C4 | C3 | H3 | 107.7° | 109.5° |
| C14 | C4 | C5 | 106.3° | 109.4° |
| C4 | C14 | O | 121.2° | 120.0° |
| C4 | C14 | O1 | 119.4° | 120.0° |
| C4 | C5 | C6 | 113.0° | 109.4° |
| C4 | C5 | H4 | 108.6° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C14 | O | C15 | 120.6° | 117.0° |
| O | C14 | O1 | 119.4° | 120.0° |
| O | C15 | H17 | 109.5° | 109.5° |
| O | C15 | H18 | 109.5° | 109.5° |
| O | C15 | H19 | 109.5° | 109.4° |
| C6 | C1 | O4 | 120.4° | 120.8° |
| C1 | C6 | C5 | 106.4° | 108.6° |
| C1 | C6 | H6 | 110.2° | 109.6° |
| C1 | C6 | H7 | 110.2° | 109.7° |
| C6 | C5 | H4 | 108.5° | 109.4° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H6 | 110.2° | 109.4° |
| C5 | C6 | H7 | 110.2° | 109.9° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.7° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| H11 | C7 | H13 | 109.4° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.6° |
| H14 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H17 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.4° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C17 | C20 | O3 | 120.6° | 120.0° |
| C19 | C17 | C20 | C18 | 120.7° | 120.0° |
| C19 | C17 | O3 | C18 | 121.1° | 120.0° |
| C19 | C17 | O3 | C16 | 77.1° | 60.0° |
| C19 | C17 | C20 | H8 | 180.0° | 180.0° |
| C19 | C17 | C20 | H9 | 60.0° | 60.0° |
| C19 | C17 | C20 | H10 | 60.0° | 60.0° |
| C19 | C17 | C18 | H14 | 180.0° | 179.9° |
| C19 | C17 | C18 | H15 | 60.0° | 60.0° |
| C19 | C17 | C18 | H16 | 60.0° | 60.0° |
| C17 | C19 | H20 | H21 | 120.0° | 120.0° |
| C17 | C19 | H20 | H22 | 120.0° | 120.1° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C20 | C17 | O3 | C18 | 119.0° | 120.0° |
| C20 | C17 | O3 | C16 | 163.0° | 60.0° |
| C17 | C20 | H8 | H9 | 120.0° | 120.0° |
| C17 | C20 | H8 | H10 | 120.0° | 120.1° |
| C17 | C20 | H9 | H10 | 120.0° | 120.0° |
| C20 | C17 | C18 | H14 | 59.7° | 59.9° |
| C20 | C17 | C18 | H15 | 60.3° | 180.0° |
| C20 | C17 | C18 | H16 | 179.7° | 60.0° |
| C20 | C17 | C19 | H20 | 180.0° | 60.0° |
| C20 | C17 | C19 | H21 | 60.0° | 180.0° |
| C20 | C17 | C19 | H22 | 60.0° | 60.0° |
| C17 | O3 | C16 | O2 | 65.1° | 0.0° |
| C17 | O3 | C16 | C2 | 115.3° | 180.0° |
| O3 | C17 | C20 | H8 | 59.3° | 60.0° |
| O3 | C17 | C20 | H9 | 60.7° | 180.0° |
| O3 | C17 | C20 | H10 | 179.3° | 60.0° |
| O3 | C17 | C18 | H14 | 58.6° | 60.1° |
| O3 | C17 | C18 | H15 | 178.6° | 60.0° |
| O3 | C17 | C18 | H16 | 61.4° | 180.0° |
| O3 | C17 | C19 | H20 | 60.7° | 180.0° |
| O3 | C17 | C19 | H21 | 179.3° | 60.0° |
| O3 | C17 | C19 | H22 | 59.3° | 59.9° |
| C18 | C17 | O3 | C16 | 43.9° | 180.0° |
| C18 | C17 | C20 | H8 | 59.3° | 60.0° |
| C18 | C17 | C20 | H9 | 179.3° | 60.0° |
| C18 | C17 | C20 | H10 | 60.7° | 180.0° |
| C17 | C18 | H14 | H15 | 120.0° | 120.1° |
| C17 | C18 | H14 | H16 | 120.0° | 119.9° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C18 | C17 | C19 | H20 | 59.6° | 60.0° |
| C18 | C17 | C19 | H21 | 60.4° | 60.0° |
| C18 | C17 | C19 | H22 | 179.6° | 179.9° |
| O3 | C16 | O2 | C2 | 179.6° | 180.0° |
| O3 | C16 | C2 | C3 | 100.3° | 180.0° |
| O3 | C16 | C2 | C1 | 135.9° | 61.0° |
| O3 | C16 | C2 | H1 | 17.4° | 59.5° |
| O2 | C16 | C2 | C3 | 79.3° | 0.0° |
| O2 | C16 | C2 | C1 | 44.6° | 119.1° |
| O2 | C16 | C2 | H1 | 163.1° | 120.5° |
| C16 | C2 | C3 | C1 | 124.6° | 119.7° |
| C16 | C2 | C3 | H1 | 117.8° | 120.6° |
| C16 | C2 | C1 | H1 | 118.4° | 120.6° |
| C16 | C2 | C3 | C4 | 88.3° | 174.3° |
| C16 | C2 | C1 | C6 | 75.4° | 171.0° |
| C16 | C2 | C1 | O4 | 105.0° | 9.2° |
| C16 | C2 | C3 | H2 | 32.7° | 54.4° |
| C16 | C2 | C3 | H3 | 150.7° | 65.7° |
| C7 | C4 | C3 | C2 | 86.7° | 176.4° |
| C7 | C4 | C3 | C14 | 117.6° | 119.8° |
| C7 | C4 | C3 | C5 | 125.6° | 120.0° |
| C7 | C4 | C14 | C5 | 118.5° | 119.8° |
| C7 | C4 | C14 | O | 2.2° | 60.2° |
| C7 | C4 | C14 | O1 | 177.7° | 119.9° |
| C7 | C4 | C5 | C6 | 76.6° | 176.4° |
| C7 | C4 | C3 | H2 | 34.3° | 63.6° |
| C7 | C4 | C3 | H3 | 152.3° | 56.4° |
| C7 | C4 | C5 | H4 | 43.9° | 63.7° |
| C7 | C4 | C5 | H5 | 162.9° | 56.4° |
| C4 | C7 | H11 | H12 | 120.0° | 119.9° |
| C4 | C7 | H11 | H13 | 120.0° | 120.0° |
| C4 | C7 | H12 | H13 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 117.3° | 119.8° |
| C2 | C3 | C4 | H2 | 121.0° | 120.0° |
| C2 | C3 | C4 | H3 | 121.0° | 120.0° |
| C2 | C3 | C4 | C14 | 155.7° | 56.6° |
| C2 | C3 | C4 | C5 | 38.9° | 63.6° |
| C3 | C2 | C1 | C6 | 48.8° | 51.3° |
| C3 | C2 | C1 | O4 | 130.7° | 128.9° |
| C2 | C3 | H2 | H3 | 116.9° | 120.1° |
| C1 | C2 | C3 | C4 | 36.3° | 54.6° |
| C2 | C1 | C6 | O4 | 179.5° | 179.8° |
| C2 | C1 | C6 | C5 | 58.6° | 51.3° |
| C1 | C2 | C3 | H2 | 157.3° | 65.3° |
| C1 | C2 | C3 | H3 | 84.7° | 174.6° |
| C2 | C1 | C6 | H6 | 178.1° | 68.1° |
| C2 | C1 | C6 | H7 | 60.9° | 171.4° |
| C3 | C4 | C14 | C5 | 122.2° | 120.4° |
| C3 | C4 | C14 | O | 121.5° | 180.0° |
| C3 | C4 | C14 | O1 | 58.4° | 0.1° |
| C3 | C4 | C5 | C6 | 49.5° | 63.6° |
| C4 | C3 | C2 | H1 | 153.9° | 65.1° |
| C4 | C3 | H2 | H3 | 116.8° | 120.0° |
| C3 | C4 | C5 | H4 | 170.0° | 56.4° |
| C3 | C4 | C5 | H5 | 71.0° | 176.4° |
| C3 | C4 | C7 | H11 | 180.0° | 60.0° |
| C3 | C4 | C7 | H12 | 60.0° | 180.0° |
| C3 | C4 | C7 | H13 | 60.0° | 60.0° |
| C4 | C14 | O | O1 | 179.9° | 179.9° |
| C4 | C14 | O | C15 | 102.0° | 180.0° |
| C14 | C4 | C5 | C6 | 166.0° | 56.6° |
| C14 | C4 | C3 | H2 | 83.3° | 176.6° |
| C14 | C4 | C3 | H3 | 34.7° | 63.4° |
| C14 | C4 | C5 | H4 | 73.5° | 176.5° |
| C14 | C4 | C5 | H5 | 45.5° | 63.4° |
| C14 | C4 | C7 | H11 | 64.1° | 59.8° |
| C14 | C4 | C7 | H12 | 175.9° | 60.2° |
| C14 | C4 | C7 | H13 | 55.9° | 179.9° |
| C5 | C4 | C14 | O | 116.2° | 59.6° |
| C4 | C5 | C6 | C1 | 55.9° | 54.6° |
| C5 | C4 | C14 | O1 | 63.9° | 120.3° |
| C4 | C5 | C6 | H4 | 120.5° | 120.0° |
| C4 | C5 | C6 | H5 | 120.5° | 120.0° |
| C5 | C4 | C3 | H2 | 159.9° | 56.4° |
| C5 | C4 | C3 | H3 | 82.1° | 176.4° |
| C4 | C5 | H4 | H5 | 118.4° | 120.1° |
| C4 | C5 | C6 | H6 | 175.4° | 65.0° |
| C4 | C5 | C6 | H7 | 63.6° | 174.5° |
| C5 | C4 | C7 | H11 | 52.0° | 179.7° |
| C5 | C4 | C7 | H12 | 68.0° | 59.7° |
| C5 | C4 | C7 | H13 | 172.0° | 60.3° |
| C14 | O | C15 | H17 | 180.0° | 60.0° |
| C14 | O | C15 | H18 | 60.0° | 60.1° |
| C14 | O | C15 | H19 | 60.0° | 180.0° |
| C15 | O | C14 | O1 | 78.1° | 0.1° |
| O | C15 | H17 | H18 | 120.0° | 120.0° |
| O | C15 | H17 | H19 | 120.0° | 120.0° |
| O | C15 | H18 | H19 | 120.0° | 119.9° |
| C1 | C6 | C5 | H6 | 119.5° | 119.6° |
| C1 | C6 | C5 | H7 | 119.5° | 119.9° |
| C6 | C1 | C2 | H1 | 166.1° | 68.4° |
| C1 | C6 | C5 | H4 | 176.4° | 65.4° |
| C1 | C6 | C5 | H5 | 64.6° | 174.6° |
| C1 | C6 | H6 | H7 | 121.4° | 120.5° |
| O4 | C1 | C6 | C5 | 120.9° | 128.9° |
| O4 | C1 | C2 | H1 | 13.4° | 111.4° |
| O4 | C1 | C6 | H6 | 1.4° | 111.6° |
| O4 | C1 | C6 | H7 | 119.6° | 8.9° |
| C6 | C5 | H4 | H5 | 118.4° | 120.0° |
| C5 | C6 | H6 | H7 | 121.4° | 120.6° |
| H1 | C2 | C3 | H2 | 85.1° | 174.9° |
| H1 | C2 | C3 | H3 | 32.9° | 54.9° |
| H4 | C5 | C6 | H6 | 64.1° | 175.0° |
| H4 | C5 | C6 | H7 | 56.9° | 54.5° |
| H5 | C5 | C6 | H6 | 54.9° | 55.0° |
| H5 | C5 | C6 | H7 | 175.9° | 65.5° |
| H8 | C20 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.1° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.1° |
| H20 | C19 | H21 | H22 | 120.0° | 119.9° |
