ISJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| C1 | O11 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | doub | 1.35Å | 1.42Å | |
| C3 | C4 | sing | 1.48Å | 1.50Å | |
| C3 | C7 | sing | 1.48Å | 1.45Å | |
| C4 | C5 | doub | 1.33Å | 1.31Å | |
| C5 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | O10 | sing | 1.43Å | 1.37Å | |
| C7 | O8 | doub | 1.22Å | 1.12Å | |
| C7 | O9 | sing | 1.35Å | 1.31Å | |
| O11 | C12 | sing | 1.36Å | 1.40Å | |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C12 | C16 | doub | 1.33Å | 1.36Å | |
| C13 | O14 | doub | 1.21Å | 1.21Å | |
| C13 | O15 | sing | 1.35Å | 1.32Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H16A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.7° | 109.9° |
| C2 | C1 | O11 | 108.6° | 109.4° |
| C1 | C2 | C3 | 120.2° | 119.9° |
| C2 | C1 | H1 | 105.8° | 109.4° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | O11 | 113.8° | 109.4° |
| C1 | C6 | C5 | 111.1° | 110.1° |
| C1 | C6 | O10 | 111.2° | 109.4° |
| C6 | C1 | H1 | 99.6° | 109.4° |
| C1 | C6 | H6 | 105.9° | 109.4° |
| C1 | O11 | C12 | 117.7° | 117.0° |
| O11 | C1 | H1 | 110.5° | 109.3° |
| C2 | C3 | C4 | 117.8° | 119.4° |
| C2 | C3 | C7 | 122.9° | 120.3° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C4 | C3 | C7 | 119.3° | 120.3° |
| C3 | C4 | C5 | 120.7° | 119.7° |
| C3 | C4 | H4 | 119.6° | 120.1° |
| C3 | C7 | O8 | 122.4° | 120.0° |
| C3 | C7 | O9 | 119.1° | 120.0° |
| C4 | C5 | C6 | 128.6° | 120.4° |
| C5 | C4 | H4 | 119.6° | 120.1° |
| C4 | C5 | H5 | 115.7° | 119.8° |
| C5 | C6 | O10 | 105.3° | 109.4° |
| C6 | C5 | H5 | 115.7° | 119.8° |
| C5 | C6 | H6 | 111.8° | 109.3° |
| O10 | C6 | H6 | 111.6° | 109.3° |
| C6 | O10 | HO10 | 109.5° | 114.0° |
| O8 | C7 | O9 | 118.5° | 120.0° |
| C7 | O9 | HO9 | 109.5° | 117.0° |
| O11 | C12 | C13 | 123.2° | 120.0° |
| O11 | C12 | C16 | 119.6° | 120.0° |
| C13 | C12 | C16 | 117.1° | 120.0° |
| C12 | C13 | O14 | 118.0° | 120.0° |
| C12 | C13 | O15 | 119.0° | 120.0° |
| C12 | C16 | H16 | 120.0° | 120.0° |
| C12 | C16 | H16A | 120.0° | 120.0° |
| O14 | C13 | O15 | 123.0° | 120.0° |
| C13 | O15 | HO15 | 109.5° | 117.0° |
| H16 | C16 | H16A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O11 | 128.8° | 120.1° |
| C2 | C1 | C6 | H1 | 113.7° | 120.1° |
| C2 | C1 | O11 | H1 | 115.7° | 119.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.3° | 0.1° |
| C1 | C2 | C3 | C7 | 178.5° | 179.9° |
| C2 | C1 | C6 | C5 | 21.8° | 50.2° |
| C2 | C1 | C6 | O10 | 138.7° | 70.0° |
| C2 | C1 | O11 | C12 | 167.5° | 84.4° |
| C2 | C1 | C6 | H6 | 99.8° | 170.3° |
| C6 | C1 | O11 | H1 | 111.0° | 119.8° |
| C6 | C1 | C2 | C3 | 13.1° | 34.9° |
| C1 | C6 | C5 | C4 | 18.4° | 35.2° |
| C1 | C6 | C5 | O10 | 120.5° | 120.2° |
| C1 | C6 | C5 | H6 | 118.1° | 120.2° |
| C1 | C6 | O10 | H6 | 118.1° | 119.7° |
| C6 | C1 | O11 | C12 | 34.2° | 155.2° |
| C6 | C1 | C2 | H2 | 166.9° | 145.1° |
| C1 | C6 | C5 | H5 | 161.7° | 144.8° |
| C1 | C6 | O10 | HO10 | 180.0° | 180.0° |
| O11 | C1 | C2 | C3 | 144.3° | 85.3° |
| O11 | C1 | C6 | C5 | 150.5° | 69.9° |
| O11 | C1 | C6 | O10 | 92.5° | 169.8° |
| C1 | O11 | C12 | C13 | 93.3° | 174.7° |
| C1 | O11 | C12 | C16 | 90.2° | 5.3° |
| O11 | C1 | C2 | H2 | 35.7° | 94.8° |
| O11 | C1 | C6 | H6 | 29.0° | 50.2° |
| C2 | C3 | C4 | C7 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 8.0° | 19.3° |
| C2 | C3 | C7 | O8 | 1.7° | 0.0° |
| C2 | C3 | C7 | O9 | 176.9° | 180.0° |
| C3 | C2 | C1 | H1 | 97.0° | 155.0° |
| C2 | C3 | C4 | H4 | 172.0° | 160.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.6° | 0.2° |
| C4 | C3 | C7 | O8 | 177.5° | 180.0° |
| C4 | C3 | C7 | O9 | 3.9° | 0.0° |
| C4 | C3 | C2 | H2 | 177.7° | 179.9° |
| C3 | C4 | C5 | H5 | 176.5° | 179.9° |
| C7 | C3 | C4 | C5 | 172.8° | 160.7° |
| C3 | C7 | O8 | O9 | 178.6° | 180.0° |
| C7 | C3 | C2 | H2 | 1.5° | 0.1° |
| C7 | C3 | C4 | H4 | 7.2° | 19.3° |
| C3 | C7 | O9 | HO9 | 178.6° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O10 | 138.9° | 85.0° |
| C4 | C5 | C6 | H6 | 99.7° | 155.4° |
| C5 | C6 | O10 | H6 | 121.5° | 119.7° |
| C5 | C6 | C1 | H1 | 91.9° | 170.3° |
| C6 | C5 | C4 | H4 | 176.4° | 179.8° |
| C5 | C6 | O10 | HO10 | 59.5° | 59.3° |
| O10 | C6 | C1 | H1 | 25.1° | 50.1° |
| O10 | C6 | C5 | H5 | 41.1° | 95.0° |
| O8 | C7 | O9 | HO9 | 0.0° | 0.0° |
| O11 | C12 | C13 | C16 | 176.6° | 180.0° |
| O11 | C12 | C13 | O14 | 48.0° | 0.1° |
| O11 | C12 | C13 | O15 | 130.6° | 180.0° |
| C12 | O11 | C1 | H1 | 76.8° | 35.3° |
| O11 | C12 | C16 | H16 | 176.7° | 174.4° |
| O11 | C12 | C16 | H16A | 3.3° | 5.6° |
| C12 | C13 | O14 | O15 | 178.6° | 179.9° |
| C12 | C13 | O15 | HO15 | 178.6° | 179.9° |
| C13 | C12 | C16 | H16 | 0.0° | 5.6° |
| C13 | C12 | C16 | H16A | 180.0° | 174.3° |
| C16 | C12 | C13 | O14 | 135.4° | 180.0° |
| C16 | C12 | C13 | O15 | 45.9° | 0.0° |
| C12 | C16 | H16 | H16A | 180.0° | 180.0° |
| O14 | C13 | O15 | HO15 | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 83.0° | 24.9° |
| H1 | C1 | C6 | H6 | 146.6° | 69.5° |
| H4 | C4 | C5 | H5 | 3.5° | 0.1° |
| H5 | C5 | C6 | H6 | 80.3° | 24.7° |
| H6 | C6 | O10 | HO10 | 62.0° | 60.3° |
