9JE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.43Å | 1.43Å | |
| C02 | C03 | sing | 1.53Å | 1.50Å | |
| C03 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C05 | C06 | sing | 1.53Å | 1.54Å | |
| O07 | C06 | sing | 1.43Å | 1.46Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 97.2° | 109.5° |
| O01 | C02 | H1 | 112.5° | 109.5° |
| O01 | C02 | H2 | 112.5° | 109.5° |
| C02 | O01 | H11 | 109.5° | 114.0° |
| C02 | C03 | C04 | 109.2° | 109.4° |
| C03 | C02 | H1 | 112.4° | 109.5° |
| C03 | C02 | H2 | 112.4° | 109.5° |
| C02 | C03 | H3 | 109.5° | 109.5° |
| C02 | C03 | H4 | 109.6° | 109.5° |
| C03 | C04 | C05 | 109.6° | 109.4° |
| C04 | C03 | H3 | 109.5° | 109.5° |
| C04 | C03 | H4 | 109.5° | 109.5° |
| C03 | C04 | H5 | 109.4° | 109.5° |
| C03 | C04 | H6 | 109.4° | 109.5° |
| C04 | C05 | C06 | 110.9° | 109.4° |
| C05 | C04 | H5 | 109.4° | 109.5° |
| C05 | C04 | H6 | 109.4° | 109.5° |
| C04 | C05 | H7 | 109.1° | 109.5° |
| C04 | C05 | H8 | 109.1° | 109.5° |
| C05 | C06 | O07 | 105.5° | 109.5° |
| C06 | C05 | H7 | 109.1° | 109.5° |
| C06 | C05 | H8 | 109.1° | 109.5° |
| C05 | C06 | H9 | 110.5° | 109.5° |
| C05 | C06 | H10 | 110.4° | 109.5° |
| O07 | C06 | H9 | 110.4° | 109.5° |
| O07 | C06 | H10 | 110.4° | 109.5° |
| C06 | O07 | H12 | 109.5° | 114.0° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H5 | C04 | H6 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | H1 | 118.0° | 120.0° |
| O01 | C02 | C03 | H2 | 118.0° | 120.0° |
| O01 | C02 | C03 | C04 | 176.6° | 180.0° |
| O01 | C02 | H1 | H2 | 125.8° | 120.0° |
| O01 | C02 | C03 | H3 | 63.4° | 60.0° |
| O01 | C02 | C03 | H4 | 56.7° | 60.0° |
| C02 | C03 | C04 | H3 | 120.0° | 120.0° |
| C02 | C03 | C04 | H4 | 120.0° | 120.0° |
| C02 | C03 | C04 | C05 | 152.7° | 180.0° |
| C03 | C02 | H1 | H2 | 125.7° | 120.0° |
| C02 | C03 | H3 | H4 | 120.1° | 120.0° |
| C02 | C03 | C04 | H5 | 87.2° | 60.0° |
| C02 | C03 | C04 | H6 | 32.7° | 60.0° |
| C03 | C02 | O01 | H11 | 180.0° | 180.0° |
| C03 | C04 | C05 | H5 | 120.0° | 120.0° |
| C03 | C04 | C05 | H6 | 120.0° | 120.0° |
| C03 | C04 | C05 | C06 | 136.1° | 180.0° |
| C04 | C03 | C02 | H1 | 58.7° | 60.0° |
| C04 | C03 | C02 | H2 | 65.4° | 60.0° |
| C04 | C03 | H3 | H4 | 120.1° | 120.0° |
| C03 | C04 | H5 | H6 | 119.9° | 120.0° |
| C03 | C04 | C05 | H7 | 103.7° | 60.0° |
| C03 | C04 | C05 | H8 | 15.8° | 60.0° |
| C04 | C05 | C06 | H7 | 120.2° | 120.0° |
| C04 | C05 | C06 | H8 | 120.2° | 120.0° |
| C04 | C05 | C06 | O07 | 99.4° | 180.0° |
| C05 | C04 | C03 | H3 | 32.8° | 60.0° |
| C05 | C04 | C03 | H4 | 87.3° | 60.0° |
| C05 | C04 | H5 | H6 | 119.9° | 120.0° |
| C04 | C05 | H7 | H8 | 119.3° | 120.0° |
| C04 | C05 | C06 | H9 | 20.0° | 60.0° |
| C04 | C05 | C06 | H10 | 141.3° | 60.0° |
| C05 | C06 | O07 | H9 | 119.4° | 120.0° |
| C05 | C06 | O07 | H10 | 119.3° | 120.0° |
| C06 | C05 | C04 | H5 | 16.0° | 60.0° |
| C06 | C05 | C04 | H6 | 103.9° | 60.0° |
| C06 | C05 | H7 | H8 | 119.3° | 120.0° |
| C05 | C06 | H9 | H10 | 121.9° | 120.0° |
| C05 | C06 | O07 | H12 | 180.0° | 180.0° |
| O07 | C06 | C05 | H7 | 140.4° | 60.0° |
| O07 | C06 | C05 | H8 | 20.8° | 60.0° |
| O07 | C06 | H9 | H10 | 121.8° | 120.0° |
| H1 | C02 | C03 | H3 | 178.6° | 60.0° |
| H1 | C02 | C03 | H4 | 61.3° | 180.0° |
| H1 | C02 | O01 | H11 | 62.1° | 60.0° |
| H2 | C02 | C03 | H3 | 54.5° | 180.0° |
| H2 | C02 | C03 | H4 | 174.6° | 60.0° |
| H2 | C02 | O01 | H11 | 62.0° | 60.0° |
| H3 | C03 | C04 | H5 | 152.8° | 180.0° |
| H3 | C03 | C04 | H6 | 87.2° | 60.0° |
| H4 | C03 | C04 | H5 | 32.8° | 60.0° |
| H4 | C03 | C04 | H6 | 152.7° | 180.0° |
| H5 | C04 | C05 | H7 | 136.3° | 180.0° |
| H5 | C04 | C05 | H8 | 104.2° | 60.0° |
| H6 | C04 | C05 | H7 | 16.3° | 60.0° |
| H6 | C04 | C05 | H8 | 135.8° | 180.0° |
| H7 | C05 | C06 | H9 | 100.2° | 180.0° |
| H7 | C05 | C06 | H10 | 21.0° | 60.0° |
| H8 | C05 | C06 | H9 | 140.2° | 60.0° |
| H8 | C05 | C06 | H10 | 98.5° | 180.0° |
| H9 | C06 | O07 | H12 | 60.6° | 60.0° |
| H10 | C06 | O07 | H12 | 60.7° | 60.0° |






