PRE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C1 | C6 | sing | 1.50Å | 1.52Å | |
| C1 | C7 | sing | 1.51Å | 1.55Å | |
| C1 | C8 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | doub | 1.30Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.50Å | 1.50Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C4 | C5 | sing | 1.50Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.87Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | doub | 1.30Å | 1.36Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O71 | doub | 1.21Å | 1.23Å | |
| C7 | O72 | sing | 1.34Å | 1.24Å | |
| O72 | HO72 | sing | 0.97Å | 0.95Å | |
| C8 | C1' | sing | 1.51Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C1' | O1' | doub | 1.21Å | 1.20Å | |
| C1' | C2' | sing | 1.49Å | 1.52Å | |
| C2' | O'L | doub | 1.21Å | 1.22Å | |
| C2' | O'M | sing | 1.35Å | 1.23Å | |
| O'M | HO2' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 107.1° | 111.2° |
| C2 | C1 | C7 | 110.7° | 109.1° |
| C2 | C1 | C8 | 113.0° | 109.1° |
| C1 | C2 | C3 | 123.3° | 122.8° |
| C1 | C2 | H2 | 124.1° | 118.6° |
| C6 | C1 | C7 | 114.0° | 109.1° |
| C6 | C1 | C8 | 113.7° | 109.2° |
| C1 | C6 | C5 | 122.3° | 122.8° |
| C1 | C6 | H6 | 124.7° | 118.6° |
| C7 | C1 | C8 | 98.2° | 109.1° |
| C1 | C7 | O71 | 118.6° | 120.0° |
| C1 | C7 | O72 | 120.7° | 120.0° |
| C1 | C8 | C1' | 117.3° | 109.5° |
| C1 | C8 | H81 | 109.3° | 109.5° |
| C1 | C8 | H82 | 109.4° | 109.5° |
| C3 | C2 | H2 | 112.5° | 118.6° |
| C2 | C3 | C4 | 121.5° | 122.9° |
| C2 | C3 | H3 | 114.1° | 118.6° |
| C4 | C3 | H3 | 124.4° | 118.6° |
| C3 | C4 | O4 | 106.8° | 109.2° |
| C3 | C4 | C5 | 110.7° | 111.2° |
| C3 | C4 | H4 | 135.1° | 109.1° |
| O4 | C4 | C5 | 110.1° | 109.1° |
| O4 | C4 | H4 | 29.9° | 109.1° |
| C4 | O4 | HO4 | 106.8° | 106.9° |
| C5 | C4 | H4 | 100.4° | 109.1° |
| C4 | C5 | C6 | 121.8° | 122.8° |
| C4 | C5 | H5 | 124.7° | 118.6° |
| C6 | C5 | H5 | 113.5° | 118.6° |
| C5 | C6 | H6 | 113.0° | 118.6° |
| O71 | C7 | O72 | 120.7° | 120.0° |
| C7 | O72 | HO72 | 120.7° | 120.0° |
| C1' | C8 | H81 | 109.4° | 109.4° |
| C1' | C8 | H82 | 109.4° | 109.5° |
| C8 | C1' | O1' | 119.9° | 120.0° |
| C8 | C1' | C2' | 117.3° | 120.1° |
| H81 | C8 | H82 | 100.8° | 109.4° |
| O1' | C1' | C2' | 122.4° | 119.9° |
| C1' | C2' | O'L | 118.6° | 119.9° |
| C1' | C2' | O'M | 119.8° | 120.1° |
| O'L | C2' | O'M | 121.6° | 120.0° |
| C2' | O'M | HO2' | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 122.8° | 120.4° |
| C2 | C1 | C6 | C8 | 125.6° | 120.4° |
| C2 | C1 | C7 | C8 | 118.5° | 119.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 7.5° | 0.1° |
| C1 | C2 | C3 | H3 | 172.5° | 180.0° |
| C2 | C1 | C6 | C5 | 31.8° | 19.5° |
| C2 | C1 | C6 | H6 | 148.2° | 160.5° |
| C2 | C1 | C7 | O71 | 137.1° | 120.0° |
| C2 | C1 | C7 | O72 | 42.9° | 60.0° |
| C2 | C1 | C8 | C1' | 61.9° | 179.9° |
| C2 | C1 | C8 | H81 | 63.4° | 60.0° |
| C2 | C1 | C8 | H82 | 172.9° | 60.0° |
| C6 | C1 | C7 | C8 | 120.6° | 119.2° |
| C6 | C1 | C2 | C3 | 33.6° | 19.5° |
| C6 | C1 | C2 | H2 | 146.4° | 160.5° |
| C1 | C6 | C5 | C4 | 4.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 175.4° | 180.0° |
| C6 | C1 | C7 | O71 | 16.2° | 118.4° |
| C6 | C1 | C7 | O72 | 163.7° | 61.7° |
| C6 | C1 | C8 | C1' | 60.5° | 58.4° |
| C6 | C1 | C8 | H81 | 174.2° | 178.3° |
| C6 | C1 | C8 | H82 | 64.7° | 61.7° |
| C7 | C1 | C2 | C3 | 158.4° | 139.9° |
| C7 | C1 | C2 | H2 | 21.6° | 40.0° |
| C7 | C1 | C6 | C5 | 154.6° | 139.9° |
| C7 | C1 | C6 | H6 | 25.3° | 40.1° |
| C1 | C7 | O71 | O72 | 180.0° | 180.0° |
| C1 | C7 | O72 | HO72 | 179.9° | 180.0° |
| C7 | C1 | C8 | C1' | 178.6° | 60.8° |
| C7 | C1 | C8 | H81 | 53.4° | 59.2° |
| C7 | C1 | C8 | H82 | 56.1° | 179.2° |
| C8 | C1 | C2 | C3 | 92.5° | 101.0° |
| C8 | C1 | C2 | H2 | 87.5° | 79.1° |
| C8 | C1 | C6 | C5 | 93.9° | 100.9° |
| C8 | C1 | C6 | H6 | 86.2° | 79.1° |
| C8 | C1 | C7 | O71 | 104.4° | 0.8° |
| C8 | C1 | C7 | O72 | 75.6° | 179.1° |
| C1 | C8 | C1' | H81 | 125.2° | 120.0° |
| C1 | C8 | C1' | H82 | 125.3° | 120.0° |
| C1 | C8 | H81 | H82 | 115.1° | 120.0° |
| C1 | C8 | C1' | O1' | 82.5° | 0.1° |
| C1 | C8 | C1' | C2' | 90.7° | 180.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | O4 | 141.7° | 100.9° |
| C2 | C3 | C4 | C5 | 21.9° | 19.6° |
| C2 | C3 | C4 | H4 | 152.8° | 140.0° |
| H2 | C2 | C3 | C4 | 172.4° | 180.0° |
| H2 | C2 | C3 | H3 | 7.5° | 0.0° |
| C3 | C4 | O4 | C5 | 120.2° | 121.7° |
| C3 | C4 | O4 | H4 | 164.2° | 119.2° |
| C3 | C4 | C5 | H4 | 147.2° | 120.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 23.2° | 19.6° |
| C3 | C4 | C5 | H5 | 156.7° | 160.4° |
| H3 | C3 | C4 | O4 | 38.3° | 79.1° |
| H3 | C3 | C4 | C5 | 158.1° | 160.4° |
| H3 | C3 | C4 | H4 | 27.2° | 40.1° |
| O4 | C4 | C5 | H4 | 29.4° | 119.1° |
| O4 | C4 | C5 | C6 | 141.0° | 100.9° |
| O4 | C4 | C5 | H5 | 38.9° | 79.0° |
| C5 | C4 | O4 | HO4 | 59.8° | 58.3° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 175.3° | 180.0° |
| H4 | C4 | O4 | HO4 | 15.8° | 60.8° |
| H4 | C4 | C5 | C6 | 170.4° | 140.0° |
| H4 | C4 | C5 | H5 | 9.5° | 40.0° |
| H5 | C5 | C6 | H6 | 4.7° | 0.0° |
| O71 | C7 | O72 | HO72 | 0.1° | 0.0° |
| C1' | C8 | H81 | H82 | 115.2° | 120.0° |
| C8 | C1' | O1' | C2' | 172.9° | 179.9° |
| C8 | C1' | C2' | O'L | 154.9° | 0.1° |
| C8 | C1' | C2' | O'M | 25.3° | 180.0° |
| H81 | C8 | C1' | O1' | 42.8° | 120.1° |
| H81 | C8 | C1' | C2' | 144.0° | 60.0° |
| H82 | C8 | C1' | O1' | 152.3° | 120.0° |
| H82 | C8 | C1' | C2' | 34.5° | 59.9° |
| O1' | C1' | C2' | O'L | 18.1° | 179.9° |
| O1' | C1' | C2' | O'M | 161.7° | 0.1° |
| C1' | C2' | O'L | O'M | 179.8° | 180.0° |
| C1' | C2' | O'M | HO2' | 180.0° | 180.0° |
| O'L | C2' | O'M | HO2' | 0.2° | 0.0° |
