Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | N3 | sing | 1.47Å | 1.46Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C1' | sing | 1.51Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N3 | HN31 | sing | 1.01Å | 1.02Å | |
| N3 | HN32 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 116.1° | 109.4° |
| C2 | C1 | H12 | 109.9° | 109.5° |
| C2 | C1 | H13 | 109.9° | 109.5° |
| C1 | C2 | C3 | 116.0° | 109.5° |
| C1 | C2 | O2 | 106.8° | 109.5° |
| C1 | C2 | H2 | 107.5° | 109.4° |
| H11 | C1 | H12 | 109.8° | 109.5° |
| H11 | C1 | H13 | 109.8° | 109.5° |
| H12 | C1 | H13 | 100.3° | 109.5° |
| C3 | C2 | O2 | 111.3° | 109.5° |
| C3 | C2 | H2 | 102.6° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C2 | C3 | N3 | 109.1° | 109.4° |
| C2 | C3 | H3 | 105.6° | 109.4° |
| O2 | C2 | H2 | 112.6° | 109.4° |
| C2 | O2 | HO2 | 106.8° | 106.8° |
| C4 | C3 | N3 | 109.2° | 109.5° |
| C4 | C3 | H3 | 105.5° | 109.5° |
| C3 | C4 | C1' | 112.0° | 109.5° |
| C3 | C4 | H41 | 111.3° | 109.5° |
| C3 | C4 | H42 | 111.3° | 109.4° |
| N3 | C3 | H3 | 112.2° | 109.5° |
| C3 | N3 | HN31 | 109.1° | 106.8° |
| C3 | N3 | HN32 | 112.4° | 106.7° |
| C1' | C4 | H41 | 111.3° | 109.5° |
| C1' | C4 | H42 | 111.3° | 109.5° |
| C4 | C1' | C2' | 120.2° | 120.0° |
| C4 | C1' | C6' | 122.4° | 120.0° |
| H41 | C4 | H42 | 99.1° | 109.4° |
| C2' | C1' | C6' | 117.4° | 120.0° |
| C1' | C2' | C3' | 122.1° | 120.1° |
| C1' | C2' | H2' | 118.7° | 119.9° |
| C1' | C6' | C5' | 121.2° | 120.0° |
| C1' | C6' | H6' | 119.1° | 120.0° |
| C3' | C2' | H2' | 119.2° | 120.0° |
| C2' | C3' | C4' | 119.7° | 120.0° |
| C2' | C3' | H3' | 120.4° | 120.0° |
| C4' | C3' | H3' | 119.9° | 120.0° |
| C3' | C4' | C5' | 118.8° | 120.0° |
| C3' | C4' | H4' | 120.5° | 119.9° |
| C5' | C4' | H4' | 120.7° | 120.1° |
| C4' | C5' | C6' | 120.6° | 120.1° |
| C4' | C5' | H5' | 119.5° | 120.0° |
| C6' | C5' | H5' | 120.0° | 120.0° |
| C5' | C6' | H6' | 119.7° | 120.0° |
| HN31 | N3 | HN32 | 112.4° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 115.7° | 120.0° |
| C1 | C2 | C3 | O2 | 122.3° | 120.1° |
| C1 | C2 | C3 | H2 | 116.9° | 120.0° |
| C1 | C2 | O2 | H2 | 117.8° | 120.0° |
| C1 | C2 | C3 | C4 | 72.1° | 180.0° |
| C1 | C2 | C3 | N3 | 164.7° | 60.0° |
| C1 | C2 | C3 | H3 | 43.9° | 60.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| H11 | C1 | H12 | H13 | 115.6° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | O2 | 55.3° | 60.0° |
| H11 | C1 | C2 | H2 | 65.8° | 180.0° |
| H12 | C1 | C2 | C3 | 54.8° | 180.0° |
| H12 | C1 | C2 | O2 | 179.4° | 60.0° |
| H12 | C1 | C2 | H2 | 59.4° | 60.0° |
| H13 | C1 | C2 | C3 | 54.7° | 60.0° |
| H13 | C1 | C2 | O2 | 70.0° | 180.0° |
| H13 | C1 | C2 | H2 | 168.9° | 60.1° |
| C3 | C2 | O2 | H2 | 114.7° | 120.0° |
| C2 | C3 | C4 | N3 | 123.2° | 120.0° |
| C2 | C3 | C4 | H3 | 116.1° | 120.0° |
| C2 | C3 | N3 | H3 | 116.6° | 119.9° |
| C2 | C3 | C4 | C1' | 174.4° | 180.0° |
| C2 | C3 | C4 | H41 | 49.2° | 60.0° |
| C2 | C3 | C4 | H42 | 60.3° | 60.0° |
| C3 | C2 | O2 | HO2 | 52.5° | 60.0° |
| C2 | C3 | N3 | HN31 | 180.0° | 60.0° |
| C2 | C3 | N3 | HN32 | 54.7° | 173.8° |
| O2 | C2 | C3 | C4 | 50.2° | 60.0° |
| O2 | C2 | C3 | N3 | 73.0° | 180.0° |
| O2 | C2 | C3 | H3 | 166.3° | 60.1° |
| H2 | C2 | C3 | C4 | 171.0° | 60.0° |
| H2 | C2 | C3 | N3 | 47.7° | 60.0° |
| H2 | C2 | C3 | H3 | 73.0° | 180.0° |
| H2 | C2 | O2 | HO2 | 62.2° | 180.0° |
| C4 | C3 | N3 | H3 | 116.6° | 120.1° |
| C3 | C4 | C1' | H41 | 125.3° | 120.0° |
| C3 | C4 | C1' | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 117.2° | 120.0° |
| C3 | C4 | C1' | C2' | 71.2° | 90.1° |
| C3 | C4 | C1' | C6' | 108.4° | 90.3° |
| C4 | C3 | N3 | HN31 | 53.2° | 60.0° |
| C4 | C3 | N3 | HN32 | 72.0° | 53.8° |
| N3 | C3 | C4 | C1' | 51.3° | 60.0° |
| N3 | C3 | C4 | H41 | 74.0° | 60.0° |
| N3 | C3 | C4 | H42 | 176.5° | 180.0° |
| C3 | N3 | HN31 | HN32 | 125.3° | 113.8° |
| H3 | C3 | C4 | C1' | 69.5° | 60.0° |
| H3 | C3 | C4 | H41 | 165.3° | 180.0° |
| H3 | C3 | C4 | H42 | 55.8° | 60.0° |
| H3 | C3 | N3 | HN31 | 63.3° | 179.9° |
| H3 | C3 | N3 | HN32 | 171.4° | 66.3° |
| C1' | C4 | H41 | H42 | 117.2° | 120.0° |
| C4 | C1' | C2' | C6' | 179.7° | 179.6° |
| C4 | C1' | C2' | C3' | 179.7° | 180.0° |
| C4 | C1' | C2' | H2' | 0.3° | 0.1° |
| C4 | C1' | C6' | C5' | 179.2° | 179.8° |
| C4 | C1' | C6' | H6' | 0.8° | 0.3° |
| H41 | C4 | C1' | C2' | 163.5° | 30.0° |
| H41 | C4 | C1' | C6' | 16.8° | 149.7° |
| H42 | C4 | C1' | C2' | 54.0° | 149.9° |
| H42 | C4 | C1' | C6' | 126.3° | 29.7° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 3.3° | 0.1° |
| C1' | C2' | C3' | H3' | 176.7° | 179.9° |
| C2' | C1' | C6' | C5' | 0.5° | 0.6° |
| C2' | C1' | C6' | H6' | 179.5° | 179.9° |
| C6' | C1' | C2' | C3' | 0.1° | 0.4° |
| C6' | C1' | C2' | H2' | 180.0° | 179.7° |
| C1' | C6' | C5' | C4' | 2.2° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | H5' | 177.8° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 5.9° | 0.0° |
| C2' | C3' | C4' | H4' | 174.1° | 180.0° |
| H2' | C2' | C3' | C4' | 176.7° | 180.0° |
| H2' | C2' | C3' | H3' | 3.3° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 5.4° | 0.2° |
| C3' | C4' | C5' | H5' | 174.6° | 179.9° |
| H3' | C3' | C4' | C5' | 174.1° | 180.0° |
| H3' | C3' | C4' | H4' | 5.9° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | H6' | 177.8° | 180.0° |
| H4' | C4' | C5' | C6' | 174.6° | 179.8° |
| H4' | C4' | C5' | H5' | 5.4° | 0.0° |
| H5' | C5' | C6' | H6' | 2.2° | 0.1° |
