NDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH2 | C1 | sing | 1.43Å | 1.47Å | |
| OH2 | HH2 | sing | 0.97Å | 0.99Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C8A | sing | 1.51Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | OH1 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.50Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| OH1 | HH1 | sing | 0.97Å | 0.99Å | |
| C3 | C4 | doub | 1.33Å | 1.37Å | |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C4 | C4A | sing | 1.48Å | 1.54Å | |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C4A | C8A | doub | 1.40Å | 1.42Å | Aromatic |
| C4A | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8A | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.06Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.06Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.06Å | |
| C7 | H7 | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | OH2 | HH2 | 109.5° | 106.8° |
| OH2 | C1 | C2 | 103.3° | 109.4° |
| OH2 | C1 | C8A | 130.4° | 109.4° |
| OH2 | C1 | H1 | 104.2° | 109.4° |
| C2 | C1 | C8A | 119.9° | 109.9° |
| C2 | C1 | H1 | 123.1° | 109.4° |
| C1 | C2 | OH1 | 105.2° | 109.2° |
| C1 | C2 | C3 | 112.6° | 110.7° |
| C1 | C2 | H2 | 111.7° | 109.3° |
| C8A | C1 | H1 | 72.9° | 109.4° |
| C1 | C8A | C4A | 116.1° | 119.4° |
| C1 | C8A | C8 | 122.2° | 120.8° |
| OH1 | C2 | C3 | 113.4° | 109.2° |
| OH1 | C2 | H2 | 110.9° | 109.2° |
| C2 | OH1 | HH1 | 109.5° | 106.8° |
| C3 | C2 | H2 | 103.2° | 109.2° |
| C2 | C3 | C4 | 121.8° | 121.1° |
| C2 | C3 | H3 | 119.1° | 119.5° |
| C4 | C3 | H3 | 119.1° | 119.4° |
| C3 | C4 | C4A | 121.9° | 119.4° |
| C3 | C4 | H4 | 119.1° | 120.3° |
| C4A | C4 | H4 | 119.0° | 120.3° |
| C4 | C4A | C8A | 120.5° | 119.1° |
| C4 | C4A | C5 | 121.1° | 120.9° |
| C8A | C4A | C5 | 118.4° | 120.0° |
| C4A | C8A | C8 | 121.7° | 119.9° |
| C4A | C5 | C6 | 119.6° | 119.6° |
| C4A | C5 | H5 | 120.2° | 120.2° |
| C8A | C8 | C7 | 119.0° | 119.9° |
| C8A | C8 | H8 | 120.5° | 120.0° |
| C7 | C8 | H8 | 120.5° | 120.1° |
| C8 | C7 | C6 | 120.2° | 120.4° |
| C8 | C7 | H7 | 119.9° | 119.8° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | C7 | 121.0° | 120.2° |
| C5 | C6 | H6 | 119.5° | 120.0° |
| C7 | C6 | H6 | 119.4° | 119.9° |
| C6 | C7 | H7 | 119.9° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH2 | C1 | C2 | C8A | 154.7° | 120.1° |
| OH2 | C1 | C2 | H1 | 117.1° | 119.8° |
| OH2 | C1 | C8A | H1 | 94.3° | 119.8° |
| OH2 | C1 | C2 | OH1 | 0.9° | 50.1° |
| OH2 | C1 | C2 | C3 | 124.9° | 170.4° |
| OH2 | C1 | C2 | H2 | 119.5° | 69.3° |
| OH2 | C1 | C8A | C4A | 122.1° | 154.6° |
| OH2 | C1 | C8A | C8 | 55.4° | 25.4° |
| HH2 | OH2 | C1 | C2 | 135.0° | 59.7° |
| HH2 | OH2 | C1 | C8A | 15.9° | 180.0° |
| HH2 | OH2 | C1 | H1 | 95.3° | 60.1° |
| C2 | C1 | C8A | H1 | 118.9° | 120.1° |
| C1 | C2 | OH1 | C3 | 123.5° | 121.2° |
| C1 | C2 | OH1 | H2 | 120.9° | 119.4° |
| C1 | C2 | C3 | H2 | 120.6° | 120.3° |
| C1 | C2 | OH1 | HH1 | 55.1° | 179.4° |
| C1 | C2 | C3 | C4 | 12.4° | 35.7° |
| C1 | C2 | C3 | H3 | 167.6° | 144.3° |
| C2 | C1 | C8A | C4A | 24.7° | 34.5° |
| C2 | C1 | C8A | C8 | 157.7° | 145.5° |
| C8A | C1 | C2 | OH1 | 153.8° | 70.0° |
| C8A | C1 | C2 | C3 | 29.8° | 50.3° |
| C8A | C1 | C2 | H2 | 85.8° | 170.6° |
| C1 | C8A | C4A | C4 | 1.9° | 0.0° |
| C1 | C8A | C4A | C8 | 177.5° | 180.0° |
| C1 | C8A | C4A | C5 | 179.6° | 179.9° |
| C1 | C8A | C8 | C7 | 179.4° | 180.0° |
| C1 | C8A | C8 | H8 | 0.6° | 0.0° |
| H1 | C1 | C2 | OH1 | 118.0° | 169.9° |
| H1 | C1 | C2 | C3 | 118.1° | 69.8° |
| H1 | C1 | C2 | H2 | 2.4° | 50.5° |
| H1 | C1 | C8A | C4A | 143.6° | 85.6° |
| H1 | C1 | C8A | C8 | 38.9° | 94.4° |
| OH1 | C2 | C3 | H2 | 120.1° | 119.4° |
| OH1 | C2 | C3 | C4 | 131.8° | 84.6° |
| OH1 | C2 | C3 | H3 | 48.3° | 95.4° |
| C3 | C2 | OH1 | HH1 | 68.4° | 59.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 9.4° | 0.4° |
| C2 | C3 | C4 | H4 | 170.6° | 179.5° |
| H2 | C2 | OH1 | HH1 | 176.0° | 59.9° |
| H2 | C2 | C3 | C4 | 108.2° | 156.1° |
| H2 | C2 | C3 | H3 | 71.8° | 23.9° |
| C3 | C4 | C4A | H4 | 180.0° | 179.9° |
| C3 | C4 | C4A | C8A | 15.7° | 19.0° |
| C3 | C4 | C4A | C5 | 162.7° | 161.0° |
| H3 | C3 | C4 | C4A | 170.6° | 179.6° |
| H3 | C3 | C4 | H4 | 9.4° | 0.5° |
| C4 | C4A | C8A | C5 | 178.5° | 180.0° |
| C4 | C4A | C8A | C8 | 179.5° | 180.0° |
| C4 | C4A | C5 | C6 | 179.1° | 180.0° |
| C4 | C4A | C5 | H5 | 0.8° | 0.0° |
| H4 | C4 | C4A | C8A | 164.3° | 161.0° |
| H4 | C4 | C4A | C5 | 17.3° | 19.0° |
| C4A | C8A | C8 | C7 | 2.0° | 0.0° |
| C4A | C8A | C8 | H8 | 178.0° | 180.0° |
| C8A | C4A | C5 | C6 | 0.6° | 0.1° |
| C8A | C4A | C5 | H5 | 179.3° | 179.9° |
| C5 | C4A | C8A | C8 | 2.0° | 0.1° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 0.7° | 0.0° |
| C4A | C5 | C6 | H6 | 179.3° | 180.0° |
| C8A | C8 | C7 | H8 | 180.0° | 180.0° |
| C8A | C8 | C7 | C6 | 0.6° | 0.0° |
| C8A | C8 | C7 | H7 | 179.4° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.2° | 179.9° |
| H8 | C8 | C7 | C6 | 179.4° | 180.0° |
| H8 | C8 | C7 | H7 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| H5 | C5 | C6 | C7 | 179.3° | 180.0° |
| H5 | C5 | C6 | H6 | 0.7° | 0.0° |
| H6 | C6 | C7 | H7 | 0.7° | 0.0° |
