WRV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| F1 | C7 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| O2 | C4 | doub | 1.22Å | 1.24Å | |
| N2 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 122.2° | 120.0° |
| C9 | C8 | C10 | 120.0° | 119.9° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| F1 | C7 | C8 | 119.4° | 119.9° |
| F1 | C7 | C6 | 117.6° | 120.0° |
| C7 | C8 | C10 | 117.8° | 120.1° |
| C8 | C7 | C6 | 123.0° | 120.0° |
| C8 | C10 | C11 | 120.6° | 120.1° |
| C8 | C10 | H3 | 119.7° | 120.0° |
| C7 | C6 | C5 | 118.4° | 119.9° |
| C7 | C6 | H2 | 120.8° | 120.0° |
| C6 | C5 | C11 | 119.8° | 119.9° |
| C6 | C5 | N2 | 124.3° | 120.1° |
| C5 | C6 | H2 | 120.8° | 120.1° |
| C10 | C11 | C5 | 120.3° | 119.9° |
| C11 | C10 | H3 | 119.7° | 119.9° |
| C10 | C11 | H15 | 119.8° | 120.0° |
| C11 | C5 | N2 | 115.9° | 120.0° |
| C5 | C11 | H15 | 119.8° | 120.0° |
| C5 | N2 | C4 | 131.5° | 120.0° |
| C5 | N2 | H11 | 114.3° | 120.0° |
| O2 | C4 | N2 | 124.7° | 120.0° |
| O2 | C4 | N1 | 123.1° | 120.0° |
| N2 | C4 | N1 | 112.2° | 120.0° |
| C4 | N2 | H11 | 114.3° | 120.0° |
| C4 | N1 | C2 | 124.7° | 120.0° |
| C4 | N1 | H1 | 117.6° | 120.0° |
| N1 | C2 | C1 | 109.4° | 109.5° |
| N1 | C2 | C3 | 108.1° | 109.5° |
| C2 | N1 | H1 | 117.6° | 120.0° |
| N1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | C3 | 112.0° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C1 | C2 | H7 | 108.8° | 109.4° |
| C2 | C3 | O1 | 112.7° | 109.5° |
| C3 | C2 | H7 | 108.9° | 109.5° |
| C2 | C3 | H8 | 108.7° | 109.5° |
| C2 | C3 | H9 | 108.7° | 109.5° |
| O1 | C3 | H8 | 108.6° | 109.5° |
| O1 | C3 | H9 | 108.6° | 109.5° |
| C3 | O1 | H10 | 109.5° | 114.0° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.4° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | F1 | 0.2° | 0.0° |
| C9 | C8 | C7 | C10 | 178.5° | 179.9° |
| C9 | C8 | C7 | C6 | 179.2° | 180.0° |
| C9 | C8 | C10 | C11 | 179.8° | 180.0° |
| C9 | C8 | C10 | H3 | 0.2° | 0.1° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| F1 | C7 | C8 | C6 | 179.4° | 180.0° |
| F1 | C7 | C8 | C10 | 178.4° | 180.0° |
| F1 | C7 | C6 | C5 | 177.9° | 180.0° |
| F1 | C7 | C6 | H2 | 2.1° | 0.0° |
| C8 | C7 | C6 | C5 | 2.7° | 0.0° |
| C7 | C8 | C10 | C11 | 1.2° | 0.0° |
| C8 | C7 | C6 | H2 | 177.3° | 180.0° |
| C7 | C8 | C10 | H3 | 178.8° | 179.9° |
| C7 | C8 | C9 | H12 | 89.2° | 90.0° |
| C7 | C8 | C9 | H13 | 150.8° | 150.0° |
| C7 | C8 | C9 | H14 | 30.8° | 30.0° |
| C10 | C8 | C7 | C6 | 2.2° | 0.0° |
| C8 | C10 | C11 | H3 | 180.0° | 179.9° |
| C8 | C10 | C11 | C5 | 0.8° | 0.0° |
| C10 | C8 | C9 | H12 | 89.3° | 89.9° |
| C10 | C8 | C9 | H13 | 30.7° | 30.1° |
| C10 | C8 | C9 | H14 | 150.7° | 150.1° |
| C8 | C10 | C11 | H15 | 179.2° | 179.8° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C11 | 2.1° | 0.0° |
| C7 | C6 | C5 | N2 | 178.4° | 179.7° |
| C6 | C5 | C11 | C10 | 1.2° | 0.0° |
| C6 | C5 | C11 | N2 | 179.5° | 179.8° |
| C6 | C5 | N2 | C4 | 10.0° | 145.2° |
| C6 | C5 | N2 | H11 | 170.0° | 34.9° |
| C6 | C5 | C11 | H15 | 178.8° | 179.8° |
| C10 | C11 | C5 | H15 | 180.0° | 179.8° |
| C10 | C11 | C5 | N2 | 179.3° | 179.7° |
| C11 | C5 | N2 | C4 | 170.5° | 35.0° |
| C11 | C5 | C6 | H2 | 177.9° | 180.0° |
| C5 | C11 | C10 | H3 | 179.3° | 179.9° |
| C11 | C5 | N2 | H11 | 9.5° | 144.9° |
| C5 | N2 | C4 | O2 | 7.8° | 4.6° |
| C5 | N2 | C4 | H11 | 180.0° | 180.0° |
| C5 | N2 | C4 | N1 | 171.6° | 175.4° |
| N2 | C5 | C6 | H2 | 1.6° | 0.2° |
| N2 | C5 | C11 | H15 | 0.8° | 0.0° |
| O2 | C4 | N2 | N1 | 179.4° | 180.0° |
| O2 | C4 | N1 | C2 | 13.0° | 0.0° |
| O2 | C4 | N1 | H1 | 167.0° | 179.7° |
| O2 | C4 | N2 | H11 | 172.2° | 175.4° |
| N2 | C4 | N1 | C2 | 167.6° | 180.0° |
| N2 | C4 | N1 | H1 | 12.4° | 0.2° |
| C4 | N1 | C2 | H1 | 180.0° | 179.7° |
| C4 | N1 | C2 | C1 | 122.0° | 84.7° |
| C4 | N1 | C2 | C3 | 115.7° | 155.3° |
| C4 | N1 | C2 | H7 | 2.8° | 35.3° |
| N1 | C4 | N2 | H11 | 8.4° | 4.7° |
| N1 | C2 | C1 | C3 | 119.9° | 120.0° |
| N1 | C2 | C1 | H7 | 119.6° | 120.0° |
| N1 | C2 | C3 | H7 | 118.9° | 120.0° |
| N1 | C2 | C3 | O1 | 173.1° | 65.0° |
| N1 | C2 | C1 | H4 | 180.0° | 59.9° |
| N1 | C2 | C1 | H5 | 60.0° | 60.0° |
| N1 | C2 | C1 | H6 | 60.0° | 180.0° |
| N1 | C2 | C3 | H8 | 66.5° | 55.0° |
| N1 | C2 | C3 | H9 | 52.6° | 175.0° |
| C1 | C2 | C3 | H7 | 120.4° | 120.0° |
| C1 | C2 | C3 | O1 | 66.3° | 55.0° |
| C1 | C2 | N1 | H1 | 58.0° | 95.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H8 | 54.2° | 175.1° |
| C1 | C2 | C3 | H9 | 173.3° | 65.0° |
| C2 | C3 | O1 | H8 | 120.5° | 120.1° |
| C2 | C3 | O1 | H9 | 120.5° | 120.0° |
| C3 | C2 | N1 | H1 | 64.3° | 25.0° |
| C3 | C2 | C1 | H4 | 60.1° | 180.0° |
| C3 | C2 | C1 | H5 | 179.9° | 60.0° |
| C3 | C2 | C1 | H6 | 59.9° | 60.0° |
| C2 | C3 | H8 | H9 | 118.6° | 120.0° |
| C2 | C3 | O1 | H10 | 180.0° | 180.0° |
| O1 | C3 | C2 | H7 | 54.1° | 175.0° |
| O1 | C3 | H8 | H9 | 118.5° | 120.0° |
| H1 | N1 | C2 | H7 | 177.2° | 145.0° |
| H3 | C10 | C11 | H15 | 0.7° | 0.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H4 | C1 | C2 | H7 | 60.4° | 60.0° |
| H5 | C1 | C2 | H7 | 59.6° | 180.0° |
| H6 | C1 | C2 | H7 | 179.6° | 60.0° |
| H7 | C2 | C3 | H8 | 174.6° | 65.0° |
| H7 | C2 | C3 | H9 | 66.3° | 55.0° |
| H8 | C3 | O1 | H10 | 59.5° | 59.9° |
| H9 | C3 | O1 | H10 | 59.5° | 60.0° |
| H12 | C9 | H13 | H14 | 119.9° | 120.0° |
