NDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C8A | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C2' | sing | 1.48Å | 1.53Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C4A | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C4A | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4A | C8A | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C6' | sing | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C8A | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C2' | O1' | doub | 1.21Å | 1.22Å | |
| C2' | O2' | sing | 1.35Å | 1.33Å | |
| O2' | HO2 | sing | 0.97Å | 0.95Å | |
| C6' | O3' | doub | 1.21Å | 1.23Å | |
| C6' | O4' | sing | 1.35Å | 1.34Å | |
| O4' | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8A | 121.9° | 119.5° |
| C2 | C1 | H1 | 119.3° | 120.2° |
| C1 | C2 | C3 | 116.6° | 120.5° |
| C1 | C2 | C2' | 120.1° | 119.8° |
| C8A | C1 | H1 | 118.8° | 120.2° |
| C1 | C8A | C4A | 119.5° | 119.4° |
| C1 | C8A | C8 | 122.5° | 120.8° |
| C3 | C2 | C2' | 123.3° | 119.7° |
| C2 | C3 | C4 | 122.6° | 120.8° |
| C2 | C3 | H3 | 118.8° | 119.6° |
| C2 | C2' | O1' | 114.7° | 120.0° |
| C2 | C2' | O2' | 122.4° | 120.0° |
| C4 | C3 | H3 | 118.6° | 119.6° |
| C3 | C4 | C4A | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4A | C4 | H4 | 120.3° | 120.0° |
| C4 | C4A | C5 | 119.8° | 120.8° |
| C4 | C4A | C8A | 119.7° | 119.7° |
| C5 | C4A | C8A | 120.5° | 119.4° |
| C4A | C5 | C6 | 121.9° | 119.5° |
| C4A | C5 | H5 | 119.3° | 120.2° |
| C4A | C8A | C8 | 118.0° | 119.7° |
| C6 | C5 | H5 | 118.9° | 120.2° |
| C5 | C6 | C7 | 117.1° | 120.5° |
| C5 | C6 | C6' | 122.4° | 119.8° |
| C7 | C6 | C6' | 120.4° | 119.7° |
| C6 | C7 | C8 | 121.3° | 120.8° |
| C6 | C7 | H7 | 119.3° | 119.6° |
| C6 | C6' | O3' | 121.0° | 120.0° |
| C6 | C6' | O4' | 116.5° | 120.0° |
| C8 | C7 | H7 | 119.5° | 119.6° |
| C7 | C8 | C8A | 121.2° | 120.0° |
| C7 | C8 | H8 | 119.5° | 119.9° |
| C8A | C8 | H8 | 119.3° | 120.0° |
| O1' | C2' | O2' | 122.9° | 120.0° |
| C2' | O2' | HO2 | 122.4° | 120.0° |
| O3' | C6' | O4' | 122.4° | 120.0° |
| C6' | O4' | HO4 | 116.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8A | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C2' | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 1.2° | 0.2° |
| C1 | C2 | C3 | H3 | 178.7° | 179.8° |
| C2 | C1 | C8A | C4A | 0.0° | 0.4° |
| C2 | C1 | C8A | C8 | 177.4° | 179.8° |
| C1 | C2 | C2' | O1' | 0.9° | 0.2° |
| C1 | C2 | C2' | O2' | 179.4° | 179.8° |
| C8A | C1 | C2 | C3 | 0.4° | 0.4° |
| C8A | C1 | C2 | C2' | 179.7° | 179.8° |
| C1 | C8A | C4A | C4 | 0.3° | 0.2° |
| C1 | C8A | C4A | C5 | 177.6° | 179.8° |
| C1 | C8A | C4A | C8 | 177.5° | 179.8° |
| C1 | C8A | C8 | C7 | 176.0° | 179.8° |
| C1 | C8A | C8 | H8 | 4.0° | 0.3° |
| H1 | C1 | C2 | C3 | 179.6° | 179.8° |
| H1 | C1 | C2 | C2' | 0.3° | 0.1° |
| H1 | C1 | C8A | C4A | 180.0° | 179.8° |
| H1 | C1 | C8A | C8 | 2.6° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C4A | 1.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C2 | C2' | O1' | 179.0° | 179.9° |
| C3 | C2 | C2' | O2' | 0.5° | 0.0° |
| C2' | C2 | C3 | C4 | 178.9° | 180.0° |
| C2' | C2 | C3 | H3 | 1.2° | 0.0° |
| C2 | C2' | O1' | O2' | 178.6° | 179.9° |
| C2 | C2' | O2' | HO2 | 180.0° | 180.0° |
| C3 | C4 | C4A | H4 | 180.0° | 180.0° |
| C3 | C4 | C4A | C5 | 178.4° | 180.0° |
| C3 | C4 | C4A | C8A | 1.1° | 0.0° |
| H3 | C3 | C4 | C4A | 178.3° | 180.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| C4 | C4A | C5 | C8A | 177.3° | 180.0° |
| C4 | C4A | C5 | C6 | 176.1° | 180.0° |
| C4 | C4A | C5 | H5 | 3.9° | 0.0° |
| C4 | C4A | C8A | C8 | 177.2° | 180.0° |
| H4 | C4 | C4A | C5 | 1.6° | 0.0° |
| H4 | C4 | C4A | C8A | 178.9° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 180.0° |
| C4A | C5 | C6 | C7 | 0.7° | 0.0° |
| C4A | C5 | C6 | C6' | 179.9° | 180.0° |
| C5 | C4A | C8A | C8 | 0.1° | 0.0° |
| C8A | C4A | C5 | C6 | 1.2° | 0.0° |
| C8A | C4A | C5 | H5 | 178.8° | 180.0° |
| C4A | C8A | C8 | C7 | 1.5° | 0.0° |
| C4A | C8A | C8 | H8 | 178.5° | 179.9° |
| C5 | C6 | C7 | C6' | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C5 | C6 | C7 | H7 | 179.2° | 180.0° |
| C5 | C6 | C6' | O3' | 8.8° | 0.0° |
| C5 | C6 | C6' | O4' | 171.8° | 180.0° |
| H5 | C5 | C6 | C7 | 179.3° | 180.0° |
| H5 | C5 | C6 | C6' | 0.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C8A | 2.0° | 0.0° |
| C6 | C7 | C8 | H8 | 178.0° | 179.9° |
| C7 | C6 | C6' | O3' | 170.3° | 180.0° |
| C7 | C6 | C6' | O4' | 9.1° | 0.0° |
| C6' | C6 | C7 | C8 | 178.3° | 180.0° |
| C6' | C6 | C7 | H7 | 1.7° | 0.0° |
| C6 | C6' | O3' | O4' | 179.4° | 180.0° |
| C6 | C6' | O4' | HO4 | 180.0° | 180.0° |
| C7 | C8 | C8A | H8 | 180.0° | 179.9° |
| H7 | C7 | C8 | C8A | 178.0° | 180.0° |
| H7 | C7 | C8 | H8 | 2.0° | 0.1° |
| O1' | C2' | O2' | HO2 | 1.6° | 0.1° |
| O3' | C6' | O4' | HO4 | 0.6° | 0.0° |
