VBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.24Å | |
| CL1 | C8 | sing | 1.74Å | 1.74Å | |
| O2 | C7 | sing | 1.35Å | 1.25Å | |
| C7 | C6 | sing | 1.47Å | 1.51Å | |
| C8 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 124.1° | 120.0° |
| O1 | C7 | C6 | 118.1° | 119.9° |
| CL1 | C8 | C6 | 120.8° | 119.7° |
| CL1 | C8 | C9 | 117.9° | 119.7° |
| O2 | C7 | C6 | 117.8° | 120.0° |
| C7 | O2 | H8 | 109.5° | 117.0° |
| C7 | C6 | C8 | 120.9° | 120.0° |
| C7 | C6 | C5 | 118.8° | 119.9° |
| C6 | C8 | C9 | 121.4° | 120.6° |
| C8 | C6 | C5 | 120.3° | 120.0° |
| C8 | C9 | C10 | 117.9° | 120.3° |
| C8 | C9 | H7 | 121.1° | 119.8° |
| C6 | C5 | C4 | 119.5° | 119.4° |
| C6 | C5 | H2 | 120.3° | 120.3° |
| C9 | C10 | C4 | 122.2° | 119.7° |
| C9 | C10 | N1 | 130.3° | 133.3° |
| C10 | C9 | H7 | 121.0° | 119.9° |
| C5 | C4 | C10 | 118.7° | 120.0° |
| C5 | C4 | C3 | 135.1° | 134.0° |
| C4 | C5 | H2 | 120.2° | 120.3° |
| C4 | C10 | N1 | 107.6° | 107.1° |
| C10 | C4 | C3 | 106.1° | 106.0° |
| C10 | N1 | C2 | 109.7° | 110.0° |
| C10 | N1 | H1 | 125.2° | 125.0° |
| C4 | C3 | C2 | 108.3° | 106.9° |
| C4 | C3 | H6 | 125.9° | 126.5° |
| N1 | C2 | C3 | 108.3° | 110.0° |
| N1 | C2 | C1 | 120.7° | 125.0° |
| C2 | N1 | H1 | 125.1° | 125.0° |
| C3 | C2 | C1 | 131.0° | 125.0° |
| C2 | C3 | H6 | 125.8° | 126.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C6 | 178.8° | 179.9° |
| O1 | C7 | C6 | C8 | 113.3° | 0.8° |
| O1 | C7 | C6 | C5 | 67.3° | 180.0° |
| O1 | C7 | O2 | H8 | 0.0° | 0.1° |
| CL1 | C8 | C6 | C7 | 1.2° | 0.7° |
| CL1 | C8 | C6 | C9 | 179.3° | 179.3° |
| CL1 | C8 | C6 | C5 | 179.4° | 180.0° |
| CL1 | C8 | C9 | C10 | 179.9° | 179.7° |
| CL1 | C8 | C9 | H7 | 0.1° | 0.4° |
| O2 | C7 | C6 | C8 | 67.8° | 179.3° |
| O2 | C7 | C6 | C5 | 111.5° | 0.1° |
| C7 | C6 | C8 | C5 | 179.4° | 179.2° |
| C7 | C6 | C8 | C9 | 179.5° | 179.9° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C7 | C6 | C5 | H2 | 1.0° | 0.1° |
| C6 | C7 | O2 | H8 | 178.8° | 180.0° |
| C6 | C8 | C9 | C10 | 0.6° | 0.3° |
| C8 | C6 | C5 | C4 | 0.3° | 0.7° |
| C8 | C6 | C5 | H2 | 179.6° | 179.3° |
| C6 | C8 | C9 | H7 | 179.4° | 179.7° |
| C9 | C8 | C6 | C5 | 0.2° | 0.7° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C4 | 0.5° | 0.0° |
| C8 | C9 | C10 | N1 | 179.7° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 0.4° | 0.4° |
| C6 | C5 | C4 | C3 | 179.8° | 179.9° |
| C9 | C10 | C4 | C5 | 0.0° | 0.1° |
| C9 | C10 | C4 | N1 | 179.8° | 179.9° |
| C9 | C10 | C4 | C3 | 179.8° | 179.8° |
| C9 | C10 | N1 | C2 | 179.7° | 180.0° |
| C9 | C10 | N1 | H1 | 0.3° | 0.2° |
| C5 | C4 | C10 | C3 | 179.8° | 179.7° |
| C5 | C4 | C10 | N1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H6 | 0.2° | 0.3° |
| C4 | C10 | N1 | C2 | 0.1° | 0.0° |
| C10 | C4 | C3 | C2 | 0.0° | 0.4° |
| C4 | C10 | N1 | H1 | 179.9° | 179.7° |
| C10 | C4 | C5 | H2 | 179.6° | 179.6° |
| C10 | C4 | C3 | H6 | 180.0° | 180.0° |
| C4 | C10 | C9 | H7 | 179.5° | 180.0° |
| N1 | C10 | C4 | C3 | 0.0° | 0.2° |
| C10 | N1 | C2 | H1 | 180.0° | 179.8° |
| C10 | N1 | C2 | C3 | 0.1° | 0.2° |
| C10 | N1 | C2 | C1 | 179.3° | 179.8° |
| N1 | C10 | C9 | H7 | 0.3° | 0.1° |
| C4 | C3 | C2 | N1 | 0.1° | 0.4° |
| C4 | C3 | C2 | H6 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 179.2° | 179.7° |
| C3 | C4 | C5 | H2 | 0.2° | 0.0° |
| N1 | C2 | C3 | C1 | 179.3° | 180.0° |
| N1 | C2 | C1 | H3 | 89.7° | 89.9° |
| N1 | C2 | C1 | H4 | 150.3° | 150.0° |
| N1 | C2 | C1 | H5 | 30.3° | 30.0° |
| N1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C3 | C2 | N1 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H3 | 89.5° | 90.0° |
| C3 | C2 | C1 | H4 | 30.5° | 30.0° |
| C3 | C2 | C1 | H5 | 150.4° | 150.0° |
| C1 | C2 | N1 | H1 | 0.7° | 0.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 0.7° | 0.0° |
| H3 | C1 | H4 | H5 | 120.0° | 119.9° |






