VB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.51Å | |
| S | C8 | sing | 1.70Å | 1.64Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.62Å | Aromatic |
| O | C4 | doub | 1.22Å | 1.27Å | |
| C8 | C7 | doub | 1.33Å | 1.30Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C4 | N1 | sing | 1.35Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| N | C2 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.32Å | |
| N1 | C3 | sing | 1.47Å | 1.43Å | |
| N1 | C9 | sing | 1.34Å | 1.40Å | |
| C9 | N2 | sing | 1.34Å | 1.28Å | |
| C9 | S1 | doub | 1.71Å | 1.64Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 108.2° | 111.0° |
| C | N | C2 | 112.3° | 111.0° |
| N | C | H12 | 109.5° | 109.4° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| C8 | S | C5 | 97.3° | 91.8° |
| S | C8 | C7 | 110.6° | 111.3° |
| S | C8 | H2 | 124.7° | 124.4° |
| S | C5 | C4 | 129.2° | 131.4° |
| S | C5 | C6 | 107.4° | 109.3° |
| O | C4 | C5 | 131.3° | 120.2° |
| O | C4 | N1 | 119.4° | 120.2° |
| C8 | C7 | C6 | 111.3° | 115.6° |
| C8 | C7 | H1 | 124.3° | 122.2° |
| C7 | C8 | H2 | 124.7° | 124.4° |
| C1 | N | C2 | 108.3° | 111.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.5° |
| N | C1 | H6 | 109.5° | 109.5° |
| C5 | C4 | N1 | 109.2° | 119.6° |
| C4 | C5 | C6 | 123.4° | 119.3° |
| C4 | N1 | C3 | 118.1° | 119.6° |
| C4 | N1 | C9 | 121.7° | 120.8° |
| C5 | C6 | C7 | 113.4° | 112.1° |
| C5 | C6 | N2 | 124.5° | 118.1° |
| N | C2 | C3 | 108.6° | 109.5° |
| N | C2 | H9 | 109.7° | 109.5° |
| N | C2 | H10 | 109.7° | 109.5° |
| C2 | C3 | N1 | 110.5° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| C2 | C3 | H8 | 109.2° | 109.5° |
| C3 | C2 | H9 | 109.7° | 109.5° |
| C3 | C2 | H10 | 109.7° | 109.5° |
| C7 | C6 | N2 | 122.0° | 129.8° |
| C6 | C7 | H1 | 124.3° | 122.2° |
| C6 | N2 | C9 | 114.9° | 120.6° |
| C6 | N2 | H3 | 122.5° | 119.7° |
| C3 | N1 | C9 | 120.1° | 119.6° |
| N1 | C3 | H7 | 109.2° | 109.5° |
| N1 | C3 | H8 | 109.2° | 109.5° |
| N1 | C9 | N2 | 126.1° | 121.7° |
| N1 | C9 | S1 | 118.1° | 119.2° |
| N2 | C9 | S1 | 115.7° | 119.2° |
| C9 | N2 | H3 | 122.5° | 119.7° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 122.0° | 123.9° |
| C | N | C2 | C3 | 98.1° | 66.0° |
| C | N | C1 | H4 | 180.0° | 176.0° |
| C | N | C1 | H5 | 60.0° | 56.1° |
| C | N | C1 | H6 | 60.0° | 63.9° |
| C | N | C2 | H9 | 142.0° | 53.9° |
| C | N | C2 | H10 | 21.7° | 174.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| S | C8 | C7 | H2 | 180.0° | 179.4° |
| C8 | S | C5 | C4 | 178.9° | 179.6° |
| C8 | S | C5 | C6 | 0.9° | 0.0° |
| S | C8 | C7 | C6 | 0.0° | 0.6° |
| S | C8 | C7 | H1 | 180.0° | 179.9° |
| S | C5 | C4 | O | 8.2° | 0.4° |
| C5 | S | C8 | C7 | 0.5° | 0.3° |
| S | C5 | C4 | C6 | 177.7° | 179.6° |
| S | C5 | C4 | N1 | 175.6° | 179.6° |
| S | C5 | C6 | C7 | 1.0° | 0.3° |
| S | C5 | C6 | N2 | 177.1° | 180.0° |
| C5 | S | C8 | H2 | 179.5° | 179.8° |
| O | C4 | C5 | N1 | 176.2° | 180.0° |
| O | C4 | C5 | C6 | 174.1° | 180.0° |
| O | C4 | N1 | C3 | 6.5° | 0.0° |
| O | C4 | N1 | C9 | 174.6° | 179.7° |
| C8 | C7 | C6 | C5 | 0.6° | 0.6° |
| C8 | C7 | C6 | H1 | 180.0° | 179.5° |
| C8 | C7 | C6 | N2 | 177.5° | 179.7° |
| C1 | N | C2 | C3 | 142.4° | 170.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H6 | 120.0° | 120.1° |
| N | C1 | H5 | H6 | 120.0° | 120.1° |
| C1 | N | C2 | H9 | 22.5° | 70.0° |
| C1 | N | C2 | H10 | 97.7° | 50.0° |
| C1 | N | C | H12 | 180.0° | 60.0° |
| C1 | N | C | H13 | 60.0° | 180.0° |
| C1 | N | C | H14 | 60.0° | 60.0° |
| C4 | C5 | C6 | C7 | 179.1° | 180.0° |
| C4 | C5 | C6 | N2 | 1.0° | 0.3° |
| C5 | C4 | N1 | C3 | 176.8° | 180.0° |
| C5 | C4 | N1 | C9 | 2.1° | 0.3° |
| N1 | C4 | C5 | C6 | 2.1° | 0.0° |
| C4 | N1 | C3 | C2 | 78.8° | 90.3° |
| C4 | N1 | C3 | C9 | 178.9° | 179.7° |
| C4 | N1 | C9 | N2 | 1.2° | 0.3° |
| C4 | N1 | C9 | S1 | 176.1° | 179.7° |
| C4 | N1 | C3 | H7 | 41.4° | 29.7° |
| C4 | N1 | C3 | H8 | 161.1° | 149.7° |
| C5 | C6 | C7 | N2 | 178.2° | 179.7° |
| C5 | C6 | N2 | C9 | 0.3° | 0.2° |
| C5 | C6 | C7 | H1 | 179.4° | 179.9° |
| C5 | C6 | N2 | H3 | 179.7° | 179.7° |
| N | C2 | C3 | H9 | 119.9° | 120.0° |
| N | C2 | C3 | H10 | 119.8° | 120.0° |
| N | C2 | C3 | N1 | 173.5° | 180.0° |
| C2 | N | C1 | H4 | 58.0° | 60.0° |
| C2 | N | C1 | H5 | 178.0° | 180.0° |
| C2 | N | C1 | H6 | 62.0° | 60.0° |
| N | C2 | C3 | H7 | 53.4° | 60.0° |
| N | C2 | C3 | H8 | 66.3° | 60.0° |
| N | C2 | H9 | H10 | 120.4° | 120.0° |
| C2 | N | C | H12 | 60.5° | 176.1° |
| C2 | N | C | H13 | 59.5° | 56.1° |
| C2 | N | C | H14 | 179.5° | 63.9° |
| C2 | C3 | N1 | H7 | 120.1° | 120.0° |
| C2 | C3 | N1 | H8 | 120.2° | 120.0° |
| C2 | C3 | N1 | C9 | 100.2° | 90.0° |
| C2 | C3 | H7 | H8 | 119.6° | 120.0° |
| C3 | C2 | H9 | H10 | 120.4° | 120.0° |
| C7 | C6 | N2 | C9 | 177.7° | 179.9° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | N2 | H3 | 2.3° | 0.0° |
| C6 | N2 | C9 | N1 | 0.2° | 0.1° |
| C6 | N2 | C9 | H3 | 180.0° | 179.9° |
| C6 | N2 | C9 | S1 | 177.6° | 180.0° |
| N2 | C6 | C7 | H1 | 2.5° | 0.2° |
| C3 | N1 | C9 | N2 | 177.7° | 180.0° |
| C3 | N1 | C9 | S1 | 5.0° | 0.0° |
| N1 | C3 | H7 | H8 | 119.5° | 120.0° |
| N1 | C3 | C2 | H9 | 66.6° | 60.0° |
| N1 | C3 | C2 | H10 | 53.7° | 60.0° |
| N1 | C9 | N2 | S1 | 177.4° | 179.9° |
| N1 | C9 | N2 | H3 | 179.8° | 180.0° |
| C9 | N1 | C3 | H7 | 139.7° | 150.0° |
| C9 | N1 | C3 | H8 | 20.0° | 30.0° |
| S1 | C9 | N2 | H3 | 2.4° | 0.1° |
| H1 | C7 | C8 | H2 | 0.1° | 0.5° |
| H4 | C1 | H5 | H6 | 120.0° | 119.9° |
| H7 | C3 | C2 | H9 | 173.3° | NaN° |
| H7 | C3 | C2 | H10 | 66.4° | 60.0° |
| H8 | C3 | C2 | H9 | 53.6° | 59.9° |
| H8 | C3 | C2 | H10 | 173.8° | 180.0° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
