VXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N2 | sing | 1.47Å | 1.48Å | |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| CL1 | C3 | sing | 1.74Å | 1.74Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | C7 | 121.2° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C3 | C2 | C7 | 117.7° | 120.0° |
| C2 | C3 | CL1 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C3 | C4 | H4 | 120.4° | 120.0° |
| C4 | C3 | CL1 | 118.0° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | H4 | 120.4° | 119.9° |
| C4 | C5 | H5 | 119.7° | 119.9° |
| C5 | C6 | C7 | 119.9° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | N1 | 120.6° | 120.1° |
| C6 | C7 | C2 | 120.6° | 119.8° |
| C7 | C6 | H6 | 120.0° | 120.0° |
| C7 | N1 | C8 | 128.5° | 120.0° |
| N1 | C7 | C2 | 118.8° | 120.1° |
| C7 | N1 | H7 | 115.7° | 120.0° |
| N1 | C8 | O1 | 124.1° | 120.0° |
| N1 | C8 | C9 | 114.9° | 120.0° |
| C8 | N1 | H7 | 115.8° | 120.0° |
| O1 | C8 | C9 | 120.9° | 120.0° |
| C8 | C9 | N2 | 109.1° | 109.5° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C8 | C9 | H8 | 109.6° | 109.4° |
| N2 | C9 | H9 | 109.6° | 109.5° |
| N2 | C9 | H8 | 109.6° | 109.5° |
| C9 | N2 | H11 | 109.5° | 111.0° |
| C9 | N2 | H12 | 109.5° | 111.0° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H11 | N2 | H12 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.5° | 179.5° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C7 | C6 | 179.3° | 179.7° |
| C1 | C2 | C7 | N1 | 1.2° | 0.3° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | CL1 | 0.4° | 0.0° |
| C2 | C3 | C4 | CL1 | 179.8° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C3 | C2 | C7 | C6 | 1.2° | 0.3° |
| C3 | C2 | C7 | N1 | 179.3° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.8° |
| C3 | C2 | C1 | H3 | 90.3° | 90.0° |
| C3 | C2 | C1 | H2 | 149.7° | 150.0° |
| C3 | C2 | C1 | H1 | 29.8° | 30.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C2 | C7 | 0.7° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | C3 | CL1 | 179.7° | 179.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 179.2° | 180.0° |
| C5 | C6 | C7 | C2 | 1.1° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | C7 | N1 | C2 | 178.0° | 180.0° |
| C6 | C7 | N1 | C8 | 56.8° | 34.8° |
| C6 | C7 | N1 | H7 | 123.3° | 145.5° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C7 | N1 | C8 | H7 | 180.0° | 179.7° |
| C7 | N1 | C8 | O1 | 127.4° | 4.8° |
| C7 | N1 | C8 | C9 | 54.0° | 175.2° |
| N1 | C7 | C6 | H6 | 0.8° | 0.0° |
| N1 | C8 | O1 | C9 | 178.4° | 180.0° |
| N1 | C8 | C9 | N2 | 149.4° | 180.0° |
| C8 | N1 | C7 | C2 | 125.2° | 145.2° |
| N1 | C8 | C9 | H9 | 90.7° | 60.0° |
| N1 | C8 | C9 | H8 | 29.4° | 60.0° |
| O1 | C8 | C9 | N2 | 29.2° | 0.0° |
| O1 | C8 | N1 | H7 | 52.6° | 175.5° |
| O1 | C8 | C9 | H9 | 90.7° | 120.0° |
| O1 | C8 | C9 | H8 | 149.2° | 120.0° |
| C8 | C9 | N2 | H9 | 119.9° | 120.0° |
| C8 | C9 | N2 | H8 | 120.0° | 120.0° |
| C9 | C8 | N1 | H7 | 125.9° | 4.5° |
| C8 | C9 | H9 | H8 | 120.2° | 120.0° |
| C8 | C9 | N2 | H11 | 180.0° | 56.1° |
| C8 | C9 | N2 | H12 | 60.0° | 180.0° |
| N2 | C9 | H9 | H8 | 120.2° | 120.0° |
| C9 | N2 | H11 | H12 | 120.0° | 123.9° |
| C2 | C7 | N1 | H7 | 54.8° | 34.5° |
| C2 | C7 | C6 | H6 | 178.8° | 180.0° |
| C7 | C2 | C1 | H3 | 90.2° | 90.6° |
| C7 | C2 | C1 | H2 | 29.8° | 29.4° |
| C7 | C2 | C1 | H1 | 149.8° | 149.5° |
| C7 | C2 | C3 | CL1 | 179.1° | 179.4° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C3 | CL1 | 0.3° | 0.3° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H9 | C9 | N2 | H11 | 60.1° | 63.9° |
| H9 | C9 | N2 | H12 | 180.0° | 60.1° |
| H8 | C9 | N2 | H11 | 60.0° | 176.0° |
| H8 | C9 | N2 | H12 | 59.9° | 60.0° |
