3AB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N3 | sing | 1.40Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1' | C1 | sing | 1.48Å | 1.47Å | |
| O1' | C1' | doub | 1.22Å | 1.21Å | |
| C1' | N1' | sing | 1.35Å | 1.29Å | |
| N1' | HN1' | sing | 0.97Å | 1.00Å | |
| N1' | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N3 | HN3 | 109.5° | 120.0° |
| C3 | N3 | HN3A | 109.5° | 120.0° |
| N3 | C3 | C4 | 118.1° | 120.0° |
| N3 | C3 | C2 | 122.5° | 120.0° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C3 | C4 | C5 | 121.7° | 120.2° |
| C3 | C4 | H4 | 119.1° | 119.9° |
| C3 | C2 | C1 | 118.4° | 119.8° |
| C3 | C2 | H2 | 120.8° | 120.1° |
| C1 | C2 | H2 | 120.8° | 120.1° |
| C2 | C1 | C6 | 121.6° | 119.7° |
| C2 | C1 | C1' | 121.5° | 120.1° |
| C5 | C4 | H4 | 119.2° | 119.9° |
| C4 | C5 | C6 | 118.3° | 120.2° |
| C4 | C5 | H5 | 120.9° | 119.8° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.1° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C6 | C1 | C1' | 116.8° | 120.2° |
| C1 | C1' | O1' | 121.5° | 120.1° |
| C1 | C1' | N1' | 114.4° | 120.0° |
| O1' | C1' | N1' | 124.0° | 120.0° |
| C1' | N1' | HN1' | 110.8° | 120.0° |
| C1' | N1' | HN1A | 124.6° | 120.0° |
| HN1' | N1' | HN1A | 124.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N3 | HN3 | HN3A | 120.0° | 179.7° |
| N3 | C3 | C4 | C2 | 179.8° | 179.7° |
| N3 | C3 | C2 | C1 | 179.0° | 180.0° |
| N3 | C3 | C2 | H2 | 1.0° | 0.1° |
| N3 | C3 | C4 | C5 | 179.7° | 180.0° |
| N3 | C3 | C4 | H4 | 0.3° | 0.1° |
| HN3 | N3 | C3 | C4 | 85.2° | 179.7° |
| HN3 | N3 | C3 | C2 | 94.6° | 0.1° |
| HN3A | N3 | C3 | C4 | 34.8° | 0.6° |
| HN3A | N3 | C3 | C2 | 145.4° | 179.7° |
| C4 | C3 | C2 | C1 | 0.8° | 0.3° |
| C4 | C3 | C2 | H2 | 179.2° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 179.5° | 179.7° |
| C3 | C2 | C1 | C6 | 1.9° | 0.1° |
| C3 | C2 | C1 | C1' | 179.7° | 179.7° |
| C2 | C1 | C6 | C5 | 1.6° | 0.2° |
| C2 | C1 | C6 | C1' | 178.5° | 179.8° |
| C2 | C1 | C6 | H6 | 178.4° | 179.9° |
| C2 | C1 | C1' | O1' | 159.0° | 0.2° |
| C2 | C1 | C1' | N1' | 19.2° | 179.8° |
| H2 | C2 | C1 | C6 | 178.2° | 180.0° |
| H2 | C2 | C1 | C1' | 0.3° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.2° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.3° | 180.0° |
| H4 | C4 | C5 | H5 | 0.7° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C5 | C6 | C1 | C1' | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.7° | 179.8° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| C6 | C1 | C1' | O1' | 22.5° | 180.0° |
| C6 | C1 | C1' | N1' | 159.4° | 0.0° |
| H6 | C6 | C1 | C1' | 0.2° | 0.2° |
| C1 | C1' | O1' | N1' | 178.0° | 180.0° |
| C1 | C1' | N1' | HN1' | 0.8° | 0.0° |
| C1 | C1' | N1' | HN1A | 179.2° | 180.0° |
| O1' | C1' | N1' | HN1' | 178.9° | 180.0° |
| O1' | C1' | N1' | HN1A | 1.1° | 0.0° |
| C1' | N1' | HN1' | HN1A | 180.0° | 179.9° |
