NCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C7 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | N3 | sing | 1.34Å | 1.46Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| N3 | O1N | sing | 1.22Å | 1.26Å | |
| N3 | O2N | doub | 1.22Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 120.5° |
| C2 | C1 | C7 | 119.2° | 119.7° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C6 | C1 | C7 | 120.1° | 119.7° |
| C1 | C6 | C5 | 120.2° | 120.6° |
| C1 | C6 | H6 | 120.2° | 119.7° |
| C1 | C7 | H71 | 119.2° | 109.5° |
| C1 | C7 | H72 | 108.7° | 109.5° |
| C1 | C7 | H73 | 108.7° | 109.4° |
| C3 | C2 | H2 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 119.4° |
| C2 | C3 | N3 | 122.6° | 120.3° |
| C4 | C3 | N3 | 117.2° | 120.3° |
| C3 | C4 | C5 | 121.0° | 119.4° |
| C3 | C4 | O4 | 121.3° | 120.3° |
| C3 | N3 | O1N | 120.9° | 120.0° |
| C3 | N3 | O2N | 122.0° | 120.0° |
| C5 | C4 | O4 | 117.6° | 120.3° |
| C4 | C5 | C6 | 119.0° | 120.1° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C4 | O4 | HO4 | 121.3° | 106.8° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | H6 | 119.6° | 119.7° |
| H71 | C7 | H72 | 108.7° | 109.5° |
| H71 | C7 | H73 | 108.7° | 109.4° |
| H72 | C7 | H73 | 101.3° | 109.5° |
| O1N | N3 | O2N | 117.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C1 | C2 | C3 | N3 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | C7 | H71 | 180.0° | 90.3° |
| C2 | C1 | C7 | H72 | 54.7° | 29.7° |
| C2 | C1 | C7 | H73 | 54.8° | 149.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.6° |
| C6 | C1 | C2 | H2 | 179.6° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C1 | C7 | H71 | 0.0° | 90.0° |
| C6 | C1 | C7 | H72 | 125.3° | 150.0° |
| C6 | C1 | C7 | H73 | 125.2° | 30.0° |
| C7 | C1 | C2 | C3 | 179.7° | 179.8° |
| C7 | C1 | C2 | H2 | 0.3° | 0.3° |
| C7 | C1 | C6 | C5 | 180.0° | 180.0° |
| C7 | C1 | C6 | H6 | 0.1° | 0.1° |
| C1 | C7 | H71 | H72 | 125.3° | 120.1° |
| C1 | C7 | H71 | H73 | 125.3° | 120.0° |
| C1 | C7 | H72 | H73 | 114.4° | 120.0° |
| C2 | C3 | C4 | N3 | 178.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C2 | C3 | C4 | O4 | 179.6° | 179.7° |
| C2 | C3 | N3 | O1N | 4.9° | 179.7° |
| C2 | C3 | N3 | O2N | 172.5° | 0.3° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | N3 | 0.5° | 0.2° |
| C3 | C4 | C5 | O4 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | N3 | O1N | 174.0° | 0.0° |
| C4 | C3 | N3 | O2N | 8.6° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| N3 | C3 | C4 | C5 | 179.5° | 180.0° |
| N3 | C3 | C4 | O4 | 0.6° | 0.0° |
| C3 | N3 | O1N | O2N | 177.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | O4 | HO4 | 0.2° | 90.0° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H71 | C7 | H72 | H73 | 114.4° | 120.0° |
