V5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| O3 | C9 | doub | 1.21Å | 1.26Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | sing | 1.40Å | 1.44Å | |
| C7 | O1 | doub | 1.21Å | 1.25Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | O2 | sing | 1.35Å | 1.28Å | |
| C9 | C4 | sing | 1.48Å | 1.54Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.75Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | 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) |
| C8 | C7 | N1 | 114.3° | 120.0° |
| C8 | C7 | O1 | 119.8° | 120.0° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| O3 | C9 | O2 | 123.8° | 120.0° |
| O3 | C9 | C4 | 116.6° | 120.1° |
| C7 | N1 | C2 | 131.4° | 120.0° |
| N1 | C7 | O1 | 125.8° | 120.0° |
| C7 | N1 | H1 | 114.3° | 120.0° |
| N1 | C2 | C3 | 116.3° | 120.0° |
| N1 | C2 | C1 | 125.2° | 120.0° |
| C2 | N1 | H1 | 114.3° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.8° |
| C3 | C2 | C1 | 118.5° | 120.1° |
| C2 | C3 | H7 | 119.2° | 120.1° |
| C3 | C4 | C9 | 118.3° | 120.1° |
| C3 | C4 | C5 | 118.1° | 119.8° |
| C4 | C3 | H7 | 119.1° | 120.1° |
| O2 | C9 | C4 | 119.7° | 120.0° |
| C9 | O2 | H8 | 109.5° | 117.0° |
| C9 | C4 | C5 | 123.6° | 120.1° |
| C2 | C1 | C6 | 120.8° | 120.2° |
| C2 | C1 | H6 | 119.6° | 119.9° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | CL1 | 122.0° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.2° |
| C1 | C6 | H2 | 120.0° | 119.8° |
| C6 | C1 | H6 | 119.6° | 119.9° |
| C6 | C5 | CL1 | 117.2° | 120.0° |
| C5 | C6 | H2 | 120.0° | 119.9° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N1 | O1 | 177.3° | 179.9° |
| C8 | C7 | N1 | C2 | 168.3° | 174.8° |
| C8 | C7 | N1 | H1 | 11.7° | 5.5° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| O3 | C9 | C4 | C3 | 37.4° | 179.8° |
| O3 | C9 | O2 | C4 | 179.0° | 180.0° |
| O3 | C9 | C4 | C5 | 141.2° | 0.0° |
| O3 | C9 | O2 | H8 | 0.0° | 0.0° |
| C7 | N1 | C2 | H1 | 180.0° | 179.7° |
| C7 | N1 | C2 | C3 | 177.3° | 33.4° |
| C7 | N1 | C2 | C1 | 1.8° | 146.6° |
| N1 | C7 | C8 | H3 | 177.5° | 90.0° |
| N1 | C7 | C8 | H4 | 62.5° | 150.0° |
| N1 | C7 | C8 | H5 | 57.5° | 30.1° |
| C2 | N1 | C7 | O1 | 14.4° | 5.3° |
| N1 | C2 | C3 | C1 | 179.2° | 180.0° |
| N1 | C2 | C3 | C4 | 178.8° | 180.0° |
| N1 | C2 | C1 | C6 | 179.0° | 179.9° |
| N1 | C2 | C1 | H6 | 1.1° | 0.1° |
| N1 | C2 | C3 | H7 | 1.3° | 0.1° |
| O1 | C7 | N1 | H1 | 165.6° | 174.4° |
| O1 | C7 | C8 | H3 | 0.0° | 90.0° |
| O1 | C7 | C8 | H4 | 120.0° | 30.1° |
| O1 | C7 | C8 | H5 | 120.0° | 150.0° |
| C2 | C3 | C4 | H7 | 180.0° | 179.9° |
| C2 | C3 | C4 | C9 | 179.4° | 179.7° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C3 | C2 | N1 | H1 | 2.7° | 146.9° |
| C3 | C2 | C1 | H6 | 179.8° | 179.9° |
| C3 | C4 | C9 | O2 | 141.6° | 0.3° |
| C3 | C4 | C9 | C5 | 178.6° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | CL1 | 179.2° | 180.0° |
| O2 | C9 | C4 | C5 | 39.8° | 180.0° |
| C9 | C4 | C5 | C6 | 179.3° | 179.7° |
| C9 | C4 | C5 | CL1 | 2.2° | 0.3° |
| C9 | C4 | C3 | H7 | 0.6° | 0.3° |
| C4 | C9 | O2 | H8 | 179.0° | 180.0° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C1 | C2 | N1 | H1 | 178.1° | 33.1° |
| C2 | C1 | C6 | H2 | 179.8° | 179.9° |
| C1 | C2 | C3 | H7 | 179.5° | 179.9° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | CL1 | 178.6° | 180.0° |
| C4 | C5 | C6 | H2 | 179.5° | 179.9° |
| C5 | C4 | C3 | H7 | 179.3° | 180.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | CL1 | 179.0° | 179.9° |
| C5 | C6 | C1 | H6 | 179.8° | 180.0° |
| CL1 | C5 | C6 | H2 | 0.9° | 0.1° |
| H2 | C6 | C1 | H6 | 0.2° | 0.2° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
