VVM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.41Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| N2 | S1 | sing | 1.66Å | 1.62Å | |
| S1 | C4 | sing | 1.76Å | 1.77Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C10 | C9 | H10 | 120.1° | 119.9° |
| C9 | C8 | C7 | 119.6° | 119.9° |
| C9 | C8 | H5 | 120.2° | 120.1° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C11 | C10 | H6 | 120.0° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C8 | C7 | C12 | 120.8° | 119.8° |
| C8 | C7 | N2 | 121.2° | 120.1° |
| C7 | C8 | H5 | 120.2° | 120.0° |
| C11 | C12 | C7 | 119.2° | 119.9° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C12 | C7 | N2 | 118.0° | 120.1° |
| C7 | C12 | H12 | 120.4° | 120.0° |
| C7 | N2 | S1 | 123.6° | 120.0° |
| C7 | N2 | H9 | 105.8° | 120.0° |
| O1 | S1 | N2 | 104.9° | 106.4° |
| O1 | S1 | C4 | 110.7° | 106.4° |
| O1 | S1 | O2 | 120.8° | 123.2° |
| N2 | S1 | C4 | 105.4° | 107.2° |
| N2 | S1 | O2 | 104.1° | 106.4° |
| S1 | N2 | H9 | 105.8° | 120.0° |
| C4 | S1 | O2 | 109.6° | 106.4° |
| S1 | C4 | C3 | 120.9° | 119.9° |
| S1 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C4 | C3 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C3 | C2 | H7 | 119.5° | 120.0° |
| C2 | C3 | H8 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C2 | C1 | C6 | 118.2° | 119.8° |
| C2 | C1 | N1 | 121.4° | 120.1° |
| C1 | C2 | H7 | 119.4° | 120.0° |
| C5 | C6 | C1 | 120.8° | 119.9° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | 119.6° | 120.0° |
| C6 | C1 | N1 | 120.5° | 120.1° |
| C1 | C6 | H4 | 119.6° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H6 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 1.1° | 0.5° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.3° | 0.0° |
| C9 | C8 | C7 | N2 | 178.0° | 179.7° |
| C8 | C9 | C10 | H6 | 179.4° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.8° | 0.5° |
| C11 | C10 | C9 | H10 | 179.4° | 179.7° |
| C10 | C11 | C12 | H12 | 179.2° | 179.5° |
| C8 | C7 | C12 | C11 | 0.2° | 0.2° |
| C8 | C7 | C12 | N2 | 177.8° | 179.7° |
| C8 | C7 | N2 | S1 | 42.6° | 75.7° |
| C8 | C7 | N2 | H9 | 164.5° | 104.4° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C7 | C12 | H12 | 179.8° | 179.8° |
| C11 | C12 | C7 | H12 | 180.0° | 180.0° |
| C11 | C12 | C7 | N2 | 177.6° | 179.9° |
| C12 | C11 | C10 | H6 | 179.0° | 180.0° |
| C12 | C7 | N2 | S1 | 139.6° | 104.6° |
| C12 | C7 | C8 | H5 | 179.7° | 180.0° |
| C12 | C7 | N2 | H9 | 17.7° | 75.4° |
| C7 | C12 | C11 | H11 | 179.2° | 179.5° |
| C7 | N2 | S1 | O1 | 55.5° | 176.3° |
| C7 | N2 | S1 | H9 | 121.9° | 180.0° |
| C7 | N2 | S1 | C4 | 61.5° | 62.8° |
| C7 | N2 | S1 | O2 | 176.7° | 50.8° |
| N2 | C7 | C8 | H5 | 2.0° | 0.3° |
| N2 | C7 | C12 | H12 | 2.3° | 0.0° |
| O1 | S1 | N2 | C4 | 117.0° | 113.5° |
| O1 | S1 | N2 | O2 | 127.8° | 132.9° |
| O1 | S1 | C4 | O2 | 135.6° | 132.9° |
| O1 | S1 | C4 | C3 | 33.8° | 28.6° |
| O1 | S1 | C4 | C5 | 149.7° | 151.1° |
| O1 | S1 | N2 | H9 | 177.4° | 3.7° |
| N2 | S1 | C4 | O2 | 111.4° | 113.6° |
| N2 | S1 | C4 | C3 | 79.1° | 84.9° |
| N2 | S1 | C4 | C5 | 97.4° | 95.4° |
| S1 | C4 | C3 | C5 | 176.5° | 179.7° |
| S1 | C4 | C3 | C2 | 177.8° | 179.7° |
| S1 | C4 | C5 | C6 | 177.2° | 179.7° |
| S1 | C4 | C5 | H3 | 2.8° | 0.3° |
| S1 | C4 | C3 | H8 | 2.2° | 0.2° |
| C4 | S1 | N2 | H9 | 60.5° | 117.2° |
| O2 | S1 | C4 | C3 | 169.5° | 161.5° |
| O2 | S1 | C4 | C5 | 14.1° | 18.2° |
| O2 | S1 | N2 | H9 | 54.8° | 129.3° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.1° |
| C3 | C4 | C5 | C6 | 0.7° | 0.0° |
| C3 | C4 | C5 | H3 | 179.3° | 180.0° |
| C4 | C3 | C2 | H7 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.2° | 0.1° |
| C3 | C2 | C1 | N1 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | H4 | 179.7° | 180.0° |
| C5 | C4 | C3 | H8 | 178.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.1° |
| C2 | C1 | C6 | N1 | 179.5° | 179.9° |
| C2 | C1 | N1 | H1 | 180.0° | 179.9° |
| C2 | C1 | N1 | H2 | 60.0° | 0.3° |
| C2 | C1 | C6 | H4 | 179.4° | 180.0° |
| C1 | C2 | C3 | H8 | 178.4° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 180.0° |
| C5 | C6 | C1 | N1 | 180.0° | 180.0° |
| C6 | C1 | N1 | H1 | 0.5° | 0.0° |
| C6 | C1 | N1 | H2 | 119.5° | 179.8° |
| C1 | C6 | C5 | H3 | 179.7° | 180.0° |
| C6 | C1 | C2 | H7 | 178.8° | 180.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.8° |
| N1 | C1 | C6 | H4 | 0.0° | 0.0° |
| N1 | C1 | C2 | H7 | 0.6° | 0.1° |
| H3 | C5 | C6 | H4 | 0.3° | 0.0° |
| H5 | C8 | C9 | H10 | 0.1° | 0.0° |
| H6 | C10 | C9 | H10 | 0.6° | 0.3° |
| H6 | C10 | C11 | H11 | 1.0° | 0.0° |
| H7 | C2 | C3 | H8 | 1.6° | 0.0° |
| H11 | C11 | C12 | H12 | 0.8° | 0.6° |
