JBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| O12 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| O11 | C4 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| O9 | C1 | doub | 1.21Å | 1.25Å | |
| O8 | C1 | sing | 1.35Å | 1.26Å | |
| C1 | C2 | sing | 1.49Å | 1.44Å | |
| C2 | O10 | doub | 1.21Å | 1.20Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O8 | H7 | sing | 0.97Å | 0.95Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å | |
| O12 | H9 | sing | 0.97Å | 0.95Å | |
| O7 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | C5 | 113.3° | 109.5° |
| O7 | C6 | H5 | 108.5° | 109.5° |
| O7 | C6 | H6 | 108.5° | 109.5° |
| C6 | O7 | H10 | 109.5° | 114.0° |
| C6 | C5 | O12 | 107.2° | 109.5° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C6 | C5 | H4 | 107.8° | 109.4° |
| C5 | C6 | H5 | 108.5° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.4° |
| O12 | C5 | C4 | 111.0° | 109.5° |
| O12 | C5 | H4 | 109.3° | 109.5° |
| C5 | O12 | H9 | 109.5° | 114.0° |
| C5 | C4 | O11 | 107.0° | 109.4° |
| C5 | C4 | C3 | 127.3° | 109.5° |
| C5 | C4 | H3 | 108.0° | 109.5° |
| C4 | C5 | H4 | 107.8° | 109.5° |
| O11 | C4 | C3 | 95.5° | 109.5° |
| O11 | C4 | H3 | 109.7° | 109.5° |
| C4 | O11 | H8 | 109.5° | 114.0° |
| C4 | C3 | C2 | 132.9° | 109.4° |
| C4 | C3 | H1 | 103.4° | 109.5° |
| C4 | C3 | H2 | 103.4° | 109.4° |
| C3 | C4 | H3 | 108.0° | 109.5° |
| C3 | C2 | C1 | 131.6° | 120.0° |
| C3 | C2 | O10 | 113.9° | 120.0° |
| C2 | C3 | H1 | 103.3° | 109.5° |
| C2 | C3 | H2 | 103.3° | 109.5° |
| O9 | C1 | O8 | 123.5° | 120.0° |
| O9 | C1 | C2 | 113.0° | 120.0° |
| O8 | C1 | C2 | 123.4° | 120.0° |
| C1 | O8 | H7 | 109.5° | 117.0° |
| C1 | C2 | O10 | 113.8° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | C5 | H5 | 120.6° | 120.1° |
| O7 | C6 | C5 | H6 | 120.6° | 120.0° |
| O7 | C6 | C5 | O12 | 35.5° | 65.0° |
| O7 | C6 | C5 | C4 | 158.6° | 175.0° |
| O7 | C6 | C5 | H4 | 82.0° | 55.0° |
| O7 | C6 | H5 | H6 | 118.2° | 120.0° |
| C6 | C5 | O12 | C4 | 124.7° | 120.0° |
| C6 | C5 | O12 | H4 | 116.5° | 120.0° |
| C6 | C5 | C4 | H4 | 119.4° | 120.0° |
| C6 | C5 | C4 | O11 | 67.9° | 55.0° |
| C6 | C5 | C4 | C3 | 178.9° | 175.0° |
| C6 | C5 | C4 | H3 | 50.2° | 65.0° |
| C5 | C6 | H5 | H6 | 118.2° | 119.9° |
| C6 | C5 | O12 | H9 | 180.0° | 60.0° |
| C5 | C6 | O7 | H10 | 180.0° | 180.0° |
| O12 | C5 | C4 | H4 | 119.6° | 120.0° |
| O12 | C5 | C4 | O11 | 53.1° | 65.0° |
| O12 | C5 | C4 | C3 | 58.0° | 55.0° |
| O12 | C5 | C4 | H3 | 171.1° | 175.0° |
| O12 | C5 | C6 | H5 | 85.0° | 174.9° |
| O12 | C5 | C6 | H6 | 156.1° | 55.0° |
| C5 | C4 | O11 | C3 | 131.8° | 120.0° |
| C5 | C4 | O11 | H3 | 116.9° | 120.0° |
| C5 | C4 | C3 | H3 | 130.9° | 120.0° |
| C5 | C4 | C3 | C2 | 25.6° | 175.0° |
| C5 | C4 | C3 | H1 | 97.4° | 65.0° |
| C5 | C4 | C3 | H2 | 148.5° | 55.0° |
| C4 | C5 | C6 | H5 | 38.0° | 54.9° |
| C4 | C5 | C6 | H6 | 80.8° | 65.0° |
| C5 | C4 | O11 | H8 | 180.0° | 60.0° |
| C4 | C5 | O12 | H9 | 55.3° | 60.0° |
| O11 | C4 | C3 | H3 | 112.8° | 120.0° |
| O11 | C4 | C3 | C2 | 141.8° | 65.0° |
| O11 | C4 | C3 | H1 | 18.9° | 55.0° |
| O11 | C4 | C3 | H2 | 95.2° | 175.0° |
| O11 | C4 | C5 | H4 | 172.7° | 175.0° |
| C4 | C3 | C2 | H1 | 123.0° | 120.0° |
| C4 | C3 | C2 | H2 | 122.9° | 120.0° |
| C4 | C3 | C2 | C1 | 11.4° | 180.0° |
| C4 | C3 | C2 | O10 | 178.8° | 0.0° |
| C4 | C3 | H1 | H2 | 109.6° | 120.0° |
| C3 | C4 | C5 | H4 | 61.6° | 65.0° |
| C3 | C4 | O11 | H8 | 48.2° | 60.0° |
| C3 | C2 | C1 | O9 | 114.2° | 0.3° |
| C3 | C2 | C1 | O8 | 67.9° | 180.0° |
| C3 | C2 | C1 | O10 | 169.8° | 180.0° |
| C2 | C3 | H1 | H2 | 109.6° | 120.1° |
| C2 | C3 | C4 | H3 | 105.3° | 55.0° |
| O9 | C1 | O8 | C2 | 177.7° | 179.7° |
| O9 | C1 | C2 | O10 | 55.6° | 179.7° |
| O9 | C1 | O8 | H7 | 0.0° | 0.4° |
| O8 | C1 | C2 | O10 | 122.3° | 0.0° |
| C1 | C2 | C3 | H1 | 111.6° | 60.0° |
| C1 | C2 | C3 | H2 | 134.3° | 60.0° |
| C2 | C1 | O8 | H7 | 177.7° | 179.9° |
| O10 | C2 | C3 | H1 | 58.2° | 120.0° |
| O10 | C2 | C3 | H2 | 55.9° | 119.9° |
| H1 | C3 | C4 | H3 | 131.7° | 175.0° |
| H2 | C3 | C4 | H3 | 17.6° | 65.0° |
| H3 | C4 | C5 | H4 | 69.3° | 55.0° |
| H3 | C4 | O11 | H8 | 63.1° | 180.0° |
| H4 | C5 | C6 | H5 | 157.5° | 65.1° |
| H4 | C5 | C6 | H6 | 38.6° | 175.0° |
| H4 | C5 | O12 | H9 | 63.5° | 180.0° |
| H5 | C6 | O7 | H10 | 59.4° | 60.0° |
| H6 | C6 | O7 | H10 | 59.4° | 60.0° |
