VFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C5 | sing | 1.51Å | 1.48Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | O1 | sing | 1.43Å | 1.35Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | N | sing | 1.47Å | 1.53Å | |
| O | C4 | sing | 1.36Å | 1.37Å | |
| O | C8 | sing | 1.43Å | 1.34Å | |
| C6 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.45Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C5 | C6 | 121.2° | 120.0° |
| C7 | C5 | C4 | 120.0° | 120.0° |
| C5 | C7 | H1 | 109.5° | 109.5° |
| C5 | C7 | H2 | 109.5° | 109.5° |
| C5 | C7 | H3 | 109.5° | 109.5° |
| C6 | C5 | C4 | 118.9° | 119.9° |
| C5 | C6 | C1 | 120.7° | 120.1° |
| C5 | C6 | H8 | 119.6° | 120.0° |
| C5 | C4 | O | 118.0° | 120.1° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C10 | C9 | O1 | 105.6° | 109.5° |
| C10 | C9 | C8 | 108.9° | 109.5° |
| C9 | C10 | N | 107.9° | 109.5° |
| C10 | C9 | H6 | 108.9° | 109.5° |
| C9 | C10 | H11 | 109.9° | 109.5° |
| C9 | C10 | H12 | 109.8° | 109.4° |
| O1 | C9 | C8 | 113.2° | 109.5° |
| O1 | C9 | H6 | 111.5° | 109.5° |
| C9 | O1 | H7 | 109.5° | 114.0° |
| C9 | C8 | O | 102.1° | 109.5° |
| C9 | C8 | H4 | 111.3° | 109.5° |
| C9 | C8 | H5 | 111.3° | 109.4° |
| C8 | C9 | H6 | 108.7° | 109.5° |
| N | C10 | H11 | 109.9° | 109.5° |
| N | C10 | H12 | 109.9° | 109.4° |
| C10 | N | H13 | 109.5° | 111.0° |
| C10 | N | H14 | 109.5° | 111.0° |
| C4 | O | C8 | 118.7° | 117.0° |
| O | C4 | C3 | 120.9° | 120.1° |
| O | C8 | H4 | 111.3° | 109.5° |
| O | C8 | H5 | 111.3° | 109.5° |
| C6 | C1 | C | 120.8° | 119.9° |
| C6 | C1 | C2 | 119.4° | 120.1° |
| C1 | C6 | H8 | 119.6° | 120.0° |
| C4 | C3 | C2 | 119.3° | 119.9° |
| C4 | C3 | H9 | 120.3° | 120.0° |
| C | C1 | C2 | 119.8° | 120.0° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H10 | 119.6° | 120.0° |
| C2 | C3 | H9 | 120.3° | 120.0° |
| C3 | C2 | H10 | 119.6° | 119.9° |
| H1 | C7 | H2 | 109.5° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | N | H14 | 109.5° | 111.0° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.4° |
| H17 | C | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C5 | C6 | C4 | 178.5° | 179.9° |
| C7 | C5 | C4 | O | 9.6° | 0.0° |
| C7 | C5 | C6 | C1 | 176.9° | 179.9° |
| C7 | C5 | C4 | C3 | 176.5° | 179.8° |
| C5 | C7 | H1 | H2 | 120.0° | 120.0° |
| C5 | C7 | H1 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H3 | 120.0° | 120.1° |
| C7 | C5 | C6 | H8 | 3.1° | 0.1° |
| C6 | C5 | C4 | O | 171.9° | 180.0° |
| C5 | C6 | C1 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.1° | 0.3° |
| C5 | C6 | C1 | C | 177.5° | 179.9° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C6 | C5 | C7 | H1 | 89.2° | 90.1° |
| C6 | C5 | C7 | H2 | 150.8° | 150.0° |
| C6 | C5 | C7 | H3 | 30.8° | 29.9° |
| C5 | C4 | O | C3 | 174.0° | 179.7° |
| C5 | C4 | O | C8 | 150.2° | 180.0° |
| C4 | C5 | C6 | C1 | 1.6° | 0.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.3° |
| C4 | C5 | C7 | H1 | 89.3° | 90.0° |
| C4 | C5 | C7 | H2 | 30.7° | 29.9° |
| C4 | C5 | C7 | H3 | 150.7° | 150.0° |
| C4 | C5 | C6 | H8 | 178.4° | 180.0° |
| C5 | C4 | C3 | H9 | 178.5° | 180.0° |
| C10 | C9 | O1 | C8 | 119.0° | 120.0° |
| C10 | C9 | O1 | H6 | 118.1° | 120.0° |
| C10 | C9 | C8 | H6 | 118.5° | 120.0° |
| C9 | C10 | N | H11 | 119.7° | 120.0° |
| C9 | C10 | N | H12 | 119.7° | 120.0° |
| C10 | C9 | C8 | O | 99.1° | 175.0° |
| C10 | C9 | C8 | H4 | 142.1° | 65.0° |
| C10 | C9 | C8 | H5 | 19.7° | 55.0° |
| C10 | C9 | O1 | H7 | 180.0° | 60.1° |
| C9 | C10 | H11 | H12 | 120.7° | 120.0° |
| C9 | C10 | N | H13 | 180.0° | 56.1° |
| C9 | C10 | N | H14 | 60.0° | 180.0° |
| O1 | C9 | C8 | H6 | 124.4° | 120.0° |
| O1 | C9 | C10 | N | 54.2° | 65.0° |
| O1 | C9 | C8 | O | 143.8° | 65.0° |
| O1 | C9 | C8 | H4 | 25.0° | 55.0° |
| O1 | C9 | C8 | H5 | 97.4° | 175.0° |
| O1 | C9 | C10 | H11 | 65.5° | 175.0° |
| O1 | C9 | C10 | H12 | 174.0° | 55.0° |
| C8 | C9 | C10 | N | 67.6° | 175.0° |
| C9 | C8 | O | C4 | 176.7° | 180.0° |
| C9 | C8 | O | H4 | 118.8° | 120.0° |
| C9 | C8 | O | H5 | 118.8° | 120.0° |
| C9 | C8 | H4 | H5 | 123.4° | 119.9° |
| C8 | C9 | O1 | H7 | 61.0° | 60.0° |
| C8 | C9 | C10 | H11 | 172.6° | 55.0° |
| C8 | C9 | C10 | H12 | 52.2° | 65.0° |
| N | C10 | C9 | H6 | 174.0° | 55.0° |
| N | C10 | H11 | H12 | 120.8° | 120.0° |
| C10 | N | H13 | H14 | 120.0° | 123.9° |
| O | C4 | C3 | C2 | 172.3° | 180.0° |
| C4 | O | C8 | H4 | 64.5° | 60.0° |
| C4 | O | C8 | H5 | 57.9° | 60.0° |
| O | C4 | C3 | H9 | 7.7° | 0.2° |
| C8 | O | C4 | C3 | 35.8° | 0.3° |
| O | C8 | H4 | H5 | 123.4° | 120.0° |
| O | C8 | C9 | H6 | 19.4° | 55.0° |
| C6 | C1 | C | C2 | 178.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H10 | 179.9° | 179.7° |
| C6 | C1 | C | H16 | 91.0° | 89.7° |
| C6 | C1 | C | H17 | 149.0° | 30.4° |
| C6 | C1 | C | H18 | 29.0° | 150.3° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.7° |
| C4 | C3 | C2 | H10 | 179.6° | 180.0° |
| C | C1 | C2 | C3 | 178.1° | 179.9° |
| C | C1 | C6 | H8 | 2.5° | 0.0° |
| C | C1 | C2 | H10 | 1.8° | 0.1° |
| C1 | C | H16 | H17 | 120.0° | 120.1° |
| C1 | C | H16 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C3 | H10 | 180.0° | 180.0° |
| C2 | C1 | C6 | H8 | 179.4° | 179.7° |
| C1 | C2 | C3 | H9 | 179.6° | 179.7° |
| C2 | C1 | C | H16 | 91.0° | 89.9° |
| C2 | C1 | C | H17 | 29.0° | 150.0° |
| C2 | C1 | C | H18 | 149.0° | 30.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H4 | C8 | C9 | H6 | 99.5° | 175.0° |
| H5 | C8 | C9 | H6 | 138.2° | 65.0° |
| H6 | C9 | O1 | H7 | 61.9° | 180.0° |
| H6 | C9 | C10 | H11 | 54.2° | 65.0° |
| H6 | C9 | C10 | H12 | 66.2° | 175.0° |
| H9 | C3 | C2 | H10 | 0.4° | 0.3° |
| H11 | C10 | N | H13 | 60.2° | 63.9° |
| H11 | C10 | N | H14 | 179.7° | 60.0° |
| H12 | C10 | N | H13 | 60.3° | 176.1° |
| H12 | C10 | N | H14 | 59.7° | 60.0° |
| H16 | C | H17 | H18 | 120.0° | 119.9° |
