VNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C1 | C | sing | 1.53Å | 1.47Å | |
| N | N1 | sing | 1.29Å | 1.26Å | Aromatic |
| N | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C2 | C | sing | 1.53Å | 1.47Å | |
| N1 | N2 | sing | 1.29Å | 1.25Å | Aromatic |
| C3 | N3 | sing | 1.33Å | 1.29Å | Aromatic |
| N2 | N3 | doub | 1.29Å | 1.24Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 60.0° | 60.0° |
| C1 | C2 | C3 | 121.2° | 117.4° |
| C1 | C2 | C | 59.7° | 60.0° |
| C2 | C1 | H2 | 120.0° | 117.5° |
| C2 | C1 | H3 | 120.0° | 117.5° |
| C1 | C2 | H4 | 116.5° | 117.5° |
| C1 | C | C2 | 60.2° | 60.0° |
| C | C1 | H2 | 120.0° | 117.5° |
| C | C1 | H3 | 120.0° | 117.5° |
| C1 | C | H5 | 120.0° | 117.5° |
| C1 | C | H6 | 120.0° | 117.5° |
| N1 | N | C3 | 105.5° | 107.9° |
| N | N1 | N2 | 111.3° | 109.1° |
| N | N1 | H1 | 124.4° | 125.5° |
| N | C3 | C2 | 129.2° | 126.5° |
| N | C3 | N3 | 106.1° | 106.9° |
| C3 | C2 | C | 113.9° | 117.5° |
| C2 | C3 | N3 | 124.7° | 126.6° |
| C3 | C2 | H4 | 116.5° | 115.5° |
| C | C2 | H4 | 116.5° | 117.6° |
| C2 | C | H5 | 120.0° | 117.5° |
| C2 | C | H6 | 120.0° | 117.5° |
| N1 | N2 | N3 | 107.3° | 108.7° |
| N2 | N1 | H1 | 124.3° | 125.4° |
| C3 | N3 | N2 | 109.9° | 107.4° |
| H2 | C1 | H3 | 109.4° | 115.5° |
| H5 | C | H6 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H2 | 109.5° | 107.5° |
| C2 | C1 | C | H3 | 109.5° | 107.5° |
| C1 | C2 | C3 | N | 113.2° | 120.3° |
| C1 | C2 | C3 | C | 67.9° | 68.6° |
| C1 | C2 | C3 | H4 | 152.0° | 145.7° |
| C1 | C2 | C | H4 | 106.6° | 107.5° |
| C1 | C2 | C3 | N3 | 68.7° | 60.1° |
| C2 | C1 | H2 | H3 | 144.7° | 145.7° |
| C2 | C1 | C | H5 | 109.5° | 107.5° |
| C2 | C1 | C | H6 | 109.5° | 107.5° |
| C | C1 | H2 | H3 | 144.7° | 145.7° |
| C1 | C | H5 | H6 | 144.6° | 145.7° |
| N1 | N | C3 | C2 | 177.8° | 179.9° |
| N | N1 | N2 | H1 | 180.0° | 179.8° |
| N1 | N | C3 | N3 | 0.5° | 0.4° |
| N | N1 | N2 | N3 | 0.2° | 0.2° |
| N | C3 | C2 | N3 | 178.1° | 179.6° |
| N | C3 | C2 | C | 178.9° | 171.1° |
| C3 | N | N1 | N2 | 0.5° | 0.4° |
| N | C3 | N3 | N2 | 0.4° | 0.3° |
| C3 | N | N1 | H1 | 179.5° | 179.8° |
| N | C3 | C2 | H4 | 38.9° | 25.4° |
| C3 | C2 | C | H4 | 140.0° | 145.0° |
| C2 | C3 | N3 | N2 | 178.1° | 180.0° |
| C3 | C2 | C1 | H2 | 149.2° | 145.0° |
| C3 | C2 | C1 | H3 | 8.2° | 0.0° |
| C3 | C2 | C | H5 | 137.1° | 145.1° |
| C3 | C2 | C | H6 | 3.8° | 0.0° |
| C | C2 | C3 | N3 | 0.8° | 8.5° |
| C2 | C | H5 | H6 | 144.6° | 145.7° |
| N1 | N2 | N3 | C3 | 0.1° | 0.0° |
| N3 | C3 | C2 | H4 | 139.2° | 154.3° |
| N3 | N2 | N1 | H1 | 179.8° | 180.0° |
| H2 | C1 | C2 | H4 | 2.8° | 0.1° |
| H2 | C1 | C | H5 | 0.0° | 0.0° |
| H2 | C1 | C | H6 | 141.0° | 145.0° |
| H3 | C1 | C2 | H4 | 143.8° | 144.9° |
| H3 | C1 | C | H5 | 141.0° | 145.0° |
| H3 | C1 | C | H6 | 0.0° | 0.0° |
| H4 | C2 | C | H5 | 2.9° | 0.0° |
| H4 | C2 | C | H6 | 143.9° | 145.0° |
