DCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.39Å | |
| C2 | C1 | sing | 1.48Å | 1.39Å | |
| C3 | O3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.35Å | 1.39Å | |
| O3 | C3M | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.48Å | 1.39Å | |
| O4 | C4M | sing | 1.43Å | 1.43Å | |
| C5 | O5 | doub | 1.21Å | 1.25Å | |
| C5 | C6 | sing | 1.48Å | 1.40Å | |
| C1 | C1M | sing | 1.51Å | 1.51Å | |
| C1 | C6 | doub | 1.34Å | 1.40Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C3M | H3M | sing | 1.09Å | 1.10Å | |
| C3M | H3MA | sing | 1.09Å | 1.10Å | |
| C3M | H3MB | sing | 1.09Å | 1.10Å | |
| C4M | H4M | sing | 1.09Å | 1.10Å | |
| C4M | H4MA | sing | 1.09Å | 1.10Å | |
| C4M | H4MB | sing | 1.09Å | 1.10Å | |
| C1M | H1M | sing | 1.09Å | 1.10Å | |
| C1M | H1MA | sing | 1.09Å | 1.10Å | |
| C1M | H1MB | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 119.8° | 120.0° |
| O2 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C2 | C3 | O3 | 119.9° | 120.1° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C1 | C1M | 116.5° | 119.9° |
| C2 | C1 | C6 | 120.2° | 120.2° |
| O3 | C3 | C4 | 120.4° | 120.0° |
| C3 | O3 | C3M | 120.4° | 117.0° |
| C3 | C4 | O4 | 120.4° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| O3 | C3M | H3M | 109.5° | 109.5° |
| O3 | C3M | H3MA | 109.5° | 109.5° |
| O3 | C3M | H3MB | 109.5° | 109.5° |
| O4 | C4 | C5 | 119.7° | 120.1° |
| C4 | O4 | C4M | 121.2° | 117.0° |
| C4 | C5 | O5 | 118.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| O4 | C4M | H4M | 109.5° | 109.5° |
| O4 | C4M | H4MA | 109.4° | 109.4° |
| O4 | C4M | H4MB | 109.4° | 109.4° |
| O5 | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | C1 | 118.6° | 120.1° |
| C5 | C6 | C7 | 117.2° | 120.0° |
| C1M | C1 | C6 | 123.3° | 119.9° |
| C1 | C1M | H1M | 109.5° | 109.4° |
| C1 | C1M | H1MA | 109.5° | 109.5° |
| C1 | C1M | H1MB | 109.4° | 109.5° |
| C1 | C6 | C7 | 124.3° | 120.0° |
| C6 | C7 | C8 | 115.6° | 109.5° |
| C6 | C7 | H7 | 107.5° | 109.5° |
| C6 | C7 | H7A | 106.1° | 109.5° |
| C7 | C8 | C9 | 113.1° | 109.5° |
| C8 | C7 | H7 | 107.5° | 109.4° |
| C8 | C7 | H7A | 106.1° | 109.4° |
| C7 | C8 | H8 | 108.3° | 109.5° |
| C7 | C8 | H8A | 107.5° | 109.4° |
| C8 | C9 | C10 | 110.9° | 109.4° |
| C9 | C8 | H8 | 108.3° | 109.5° |
| C9 | C8 | H8A | 107.5° | 109.5° |
| C8 | C9 | H9 | 109.0° | 109.5° |
| C8 | C9 | H9A | 108.6° | 109.5° |
| C9 | C10 | C11 | 110.5° | 109.5° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H9A | 108.7° | 109.4° |
| C9 | C10 | H10 | 109.1° | 109.5° |
| C9 | C10 | H10A | 108.9° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C11 | C10 | H10 | 109.1° | 109.5° |
| C11 | C10 | H10A | 108.9° | 109.4° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| C10 | C11 | H11A | 108.2° | 109.4° |
| C11 | C12 | C13 | 110.2° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C12 | C11 | H11A | 108.3° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C11 | C12 | H12A | 109.0° | 109.5° |
| C12 | C13 | C14 | 112.2° | 109.5° |
| C13 | C12 | H12 | 109.2° | 109.5° |
| C13 | C12 | H12A | 109.1° | 109.5° |
| C12 | C13 | H13 | 108.5° | 109.4° |
| C12 | C13 | H13A | 107.9° | 109.5° |
| C13 | C14 | C15 | 111.1° | 109.5° |
| C14 | C13 | H13 | 108.6° | 109.4° |
| C14 | C13 | H13A | 107.9° | 109.5° |
| C13 | C14 | H14 | 108.9° | 109.5° |
| C13 | C14 | H14A | 108.6° | 109.5° |
| C14 | C15 | C16 | 111.1° | 109.5° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H14A | 108.6° | 109.5° |
| C14 | C15 | H15 | 109.0° | 109.5° |
| C14 | C15 | H15A | 108.5° | 109.5° |
| C16 | C15 | H15 | 108.9° | 109.5° |
| C16 | C15 | H15A | 108.6° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| H3M | C3M | H3MA | 109.4° | 109.5° |
| H3M | C3M | H3MB | 109.4° | 109.5° |
| H3MA | C3M | H3MB | 109.5° | 109.5° |
| H4M | C4M | H4MA | 109.5° | 109.5° |
| H4M | C4M | H4MB | 109.4° | 109.5° |
| H4MA | C4M | H4MB | 109.5° | 109.5° |
| H1M | C1M | H1MA | 109.4° | 109.5° |
| H1M | C1M | H1MB | 109.5° | 109.5° |
| H1MA | C1M | H1MB | 109.5° | 109.5° |
| H7 | C7 | H7A | 114.4° | 109.5° |
| H8 | C8 | H8A | 112.3° | 109.5° |
| H9 | C9 | H9A | 110.6° | 109.5° |
| H10 | C10 | H10A | 110.3° | 109.4° |
| H11 | C11 | H11A | 111.2° | 109.5° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| H13 | C13 | H13A | 111.7° | 109.6° |
| H14 | C14 | H14A | 110.8° | 109.4° |
| H15 | C15 | H15A | 110.7° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C1 | 179.9° | 179.7° |
| O2 | C2 | C3 | O3 | 0.1° | 0.0° |
| O2 | C2 | C3 | C4 | 179.9° | 180.0° |
| O2 | C2 | C1 | C1M | 0.2° | 0.1° |
| O2 | C2 | C1 | C6 | 180.0° | 179.7° |
| C2 | C3 | O3 | C4 | 180.0° | 180.0° |
| C2 | C3 | O3 | C3M | 48.8° | 66.0° |
| C2 | C3 | C4 | O4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C1M | 179.9° | 179.8° |
| C3 | C2 | C1 | C6 | 0.1° | 0.5° |
| C1 | C2 | C3 | O3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C1M | C6 | 179.8° | 179.7° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C2 | C1 | C1M | H1M | 134.4° | 0.0° |
| C2 | C1 | C1M | H1MA | 105.6° | 120.0° |
| C2 | C1 | C1M | H1MB | 14.4° | 120.0° |
| O3 | C3 | C4 | O4 | 0.2° | 0.0° |
| O3 | C3 | C4 | C5 | 179.8° | 180.0° |
| C3 | O3 | C3M | H3M | 40.3° | 174.9° |
| C3 | O3 | C3M | H3MA | 79.7° | 54.9° |
| C3 | O3 | C3M | H3MB | 160.3° | 65.2° |
| C4 | C3 | O3 | C3M | 131.2° | 114.0° |
| C3 | C4 | O4 | C5 | 179.6° | 180.0° |
| C3 | C4 | O4 | C4M | 76.6° | 113.9° |
| C3 | C4 | C5 | O5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| O3 | C3M | H3M | H3MA | 120.0° | 120.0° |
| O3 | C3M | H3M | H3MB | 120.0° | 120.0° |
| O3 | C3M | H3MA | H3MB | 120.0° | 120.0° |
| O4 | C4 | C5 | O5 | 0.4° | 0.0° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| C4 | O4 | C4M | H4M | 14.0° | 64.8° |
| C4 | O4 | C4M | H4MA | 106.0° | 55.2° |
| C4 | O4 | C4M | H4MB | 134.0° | 175.3° |
| C5 | C4 | O4 | C4M | 103.8° | 66.1° |
| C4 | C5 | O5 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.3° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| O4 | C4M | H4M | H4MA | 120.0° | 120.0° |
| O4 | C4M | H4M | H4MB | 120.0° | 119.9° |
| O4 | C4M | H4MA | H4MB | 120.0° | 119.9° |
| O5 | C5 | C6 | C1 | 179.9° | 179.7° |
| O5 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C6 | C1 | C1M | 179.9° | 179.8° |
| C5 | C6 | C1 | C7 | 179.7° | 179.7° |
| C5 | C6 | C7 | C8 | 178.5° | 85.0° |
| C5 | C6 | C7 | H7 | 61.5° | 35.0° |
| C5 | C6 | C7 | H7A | 61.3° | 155.0° |
| C1M | C1 | C6 | C7 | 0.4° | 0.1° |
| C1 | C1M | H1M | H1MA | 120.0° | 120.0° |
| C1 | C1M | H1M | H1MB | 120.0° | 120.0° |
| C1 | C1M | H1MA | H1MB | 120.0° | 120.0° |
| C1 | C6 | C7 | C8 | 1.2° | 95.3° |
| C6 | C1 | C1M | H1M | 45.4° | 179.7° |
| C6 | C1 | C1M | H1MA | 74.6° | 59.7° |
| C6 | C1 | C1M | H1MB | 165.4° | 60.3° |
| C1 | C6 | C7 | H7 | 118.8° | 144.7° |
| C1 | C6 | C7 | H7A | 118.4° | 24.7° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 117.3° | 120.0° |
| C6 | C7 | C8 | C9 | 101.4° | 180.0° |
| C6 | C7 | H7 | H7A | 117.5° | 120.1° |
| C6 | C7 | C8 | H8 | 18.6° | 60.0° |
| C6 | C7 | C8 | H8A | 140.2° | 60.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 118.4° | 120.0° |
| C7 | C8 | C9 | C10 | 172.8° | 180.0° |
| C8 | C7 | H7 | H7A | 117.5° | 119.9° |
| C7 | C8 | H8 | H8A | 118.5° | 119.9° |
| C7 | C8 | C9 | H9 | 67.2° | 60.0° |
| C7 | C8 | C9 | H9A | 53.5° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 119.4° | 120.0° |
| C8 | C9 | C10 | C11 | 152.5° | 180.0° |
| C9 | C8 | C7 | H7 | 138.6° | 59.9° |
| C9 | C8 | C7 | H7A | 15.9° | 60.0° |
| C9 | C8 | H8 | H8A | 118.5° | 120.1° |
| C8 | C9 | H9 | H9A | 119.4° | 120.1° |
| C8 | C9 | C10 | H10 | 32.5° | 60.0° |
| C8 | C9 | C10 | H10A | 87.9° | 60.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 151.6° | 180.0° |
| C10 | C9 | C8 | H8 | 52.9° | 60.0° |
| C10 | C9 | C8 | H8A | 68.7° | 60.1° |
| C10 | C9 | H9 | H9A | 119.4° | 120.0° |
| C9 | C10 | H10 | H10A | 119.6° | 120.0° |
| C9 | C10 | C11 | H11 | 31.6° | 59.9° |
| C9 | C10 | C11 | H11A | 89.3° | 60.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 119.0° | 120.0° |
| C10 | C11 | C12 | C13 | 146.6° | 180.0° |
| C11 | C10 | C9 | H9 | 87.5° | 60.0° |
| C11 | C10 | C9 | H9A | 33.1° | 60.0° |
| C11 | C10 | H10 | H10A | 119.6° | 119.9° |
| C10 | C11 | H11 | H11A | 119.1° | 120.0° |
| C10 | C11 | C12 | H12 | 26.6° | 60.0° |
| C10 | C11 | C12 | H12A | 93.7° | 60.0° |
| C11 | C12 | C13 | H12 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12A | 119.7° | 120.0° |
| C11 | C12 | C13 | C14 | 131.3° | NaN° |
| C12 | C11 | C10 | H10 | 88.4° | 60.0° |
| C12 | C11 | C10 | H10A | 32.0° | 60.0° |
| C12 | C11 | H11 | H11A | 119.1° | 120.0° |
| C11 | C12 | H12 | H12A | 119.7° | 120.0° |
| C11 | C12 | C13 | H13 | 11.3° | 60.1° |
| C11 | C12 | C13 | H13A | 109.9° | 60.0° |
| C12 | C13 | C14 | H13 | 120.0° | 119.9° |
| C12 | C13 | C14 | H13A | 118.8° | 120.0° |
| C12 | C13 | C14 | C15 | 105.2° | 180.0° |
| C13 | C12 | C11 | H11 | 93.3° | 60.0° |
| C13 | C12 | C11 | H11A | 27.6° | 60.0° |
| C13 | C12 | H12 | H12A | 119.7° | 120.0° |
| C12 | C13 | H13 | H13A | 118.9° | 120.0° |
| C12 | C13 | C14 | H14 | 14.8° | 60.0° |
| C12 | C13 | C14 | H14A | 135.5° | 59.9° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 119.3° | 120.0° |
| C13 | C14 | C15 | C16 | 128.9° | 180.0° |
| C14 | C13 | C12 | H12 | 108.7° | 60.0° |
| C14 | C13 | C12 | H12A | 11.6° | 60.0° |
| C14 | C13 | H13 | H13A | 118.9° | 120.0° |
| C13 | C14 | H14 | H14A | 119.3° | 120.0° |
| C13 | C14 | C15 | H15 | 8.9° | 60.0° |
| C13 | C14 | C15 | H15A | 111.8° | 60.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 119.3° | 120.0° |
| C15 | C14 | C13 | H13 | 134.8° | 60.0° |
| C15 | C14 | C13 | H13A | 13.6° | 60.0° |
| C15 | C14 | H14 | H14A | 119.3° | 120.0° |
| C14 | C15 | H15 | H15A | 119.3° | 120.0° |
| C14 | C15 | C16 | H16 | 164.1° | 60.0° |
| C14 | C15 | C16 | H16A | 44.1° | 60.0° |
| C14 | C15 | C16 | H16B | 75.9° | 180.0° |
| C16 | C15 | C14 | H14 | 111.2° | 60.0° |
| C16 | C15 | C14 | H14A | 9.6° | 60.0° |
| C16 | C15 | H15 | H15A | 119.3° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| H3M | C3M | H3MA | H3MB | 119.9° | 120.0° |
| H4M | C4M | H4MA | H4MB | 120.0° | 120.0° |
| H1M | C1M | H1MA | H1MB | 120.0° | 120.1° |
| H7 | C7 | C8 | H8 | 101.4° | 180.0° |
| H7 | C7 | C8 | H8A | 20.2° | 60.1° |
| H7A | C7 | C8 | H8 | 135.9° | 60.0° |
| H7A | C7 | C8 | H8A | 102.6° | 180.0° |
| H8 | C8 | C9 | H9 | 172.8° | 180.0° |
| H8 | C8 | C9 | H9A | 66.5° | 60.0° |
| H8A | C8 | C9 | H9 | 51.3° | 59.9° |
| H8A | C8 | C9 | H9A | 171.9° | 180.0° |
| H9 | C9 | C10 | H10 | 152.5° | 180.0° |
| H9 | C9 | C10 | H10A | 32.0° | 60.0° |
| H9A | C9 | C10 | H10 | 86.9° | 60.0° |
| H9A | C9 | C10 | H10A | 152.7° | 180.0° |
| H10 | C10 | C11 | H11 | 151.6° | 180.0° |
| H10 | C10 | C11 | H11A | 30.7° | 60.0° |
| H10A | C10 | C11 | H11 | 88.0° | 60.1° |
| H10A | C10 | C11 | H11A | 151.1° | 180.0° |
| H11 | C11 | C12 | H12 | 146.7° | 180.0° |
| H11 | C11 | C12 | H12A | 26.4° | 60.0° |
| H11A | C11 | C12 | H12 | 92.4° | 60.0° |
| H11A | C11 | C12 | H12A | 147.3° | NaN° |
| H12 | C12 | C13 | H13 | 131.3° | 179.9° |
| H12 | C12 | C13 | H13A | 10.1° | 60.0° |
| H12A | C12 | C13 | H13 | 108.4° | 59.9° |
| H12A | C12 | C13 | H13A | 130.4° | 180.0° |
| H13 | C13 | C14 | H14 | 105.2° | 179.9° |
| H13 | C13 | C14 | H14A | 15.5° | 60.0° |
| H13A | C13 | C14 | H14 | 133.6° | 60.0° |
| H13A | C13 | C14 | H14A | 105.7° | 179.9° |
| H14 | C14 | C15 | H15 | 128.8° | 180.0° |
| H14 | C14 | C15 | H15A | 8.2° | 60.0° |
| H14A | C14 | C15 | H15 | 110.5° | 60.0° |
| H14A | C14 | C15 | H15A | 128.9° | 180.0° |
| H15 | C15 | C16 | H16 | 75.9° | 180.0° |
| H15 | C15 | C16 | H16A | 164.1° | 60.0° |
| H15 | C15 | C16 | H16B | 44.1° | 60.0° |
| H15A | C15 | C16 | H16 | 44.8° | 60.0° |
| H15A | C15 | C16 | H16A | 75.2° | 180.0° |
| H15A | C15 | C16 | H16B | 164.8° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
