VBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C06 | sing | 1.47Å | 1.43Å | |
| C05 | O01 | sing | 1.43Å | 1.43Å | |
| C05 | C03 | sing | 1.53Å | 1.54Å | |
| O01 | C01 | sing | 1.43Å | 1.45Å | |
| C01 | C06 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.52Å | 1.50Å | |
| C03 | C04 | sing | 1.51Å | 1.50Å | |
| C02 | C04 | doub | 1.35Å | 1.38Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | S01 | sing | 1.76Å | 1.70Å | Aromatic |
| C07 | C08 | doub | 1.33Å | 1.38Å | Aromatic |
| S01 | C08 | sing | 1.76Å | 1.71Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C03 | H02 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C05 | H04 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.09Å | 1.10Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C07 | H08 | sing | 1.08Å | 1.08Å | |
| C08 | H09 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H11 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C06 | C01 | 111.9° | 109.4° |
| N01 | C06 | H07 | 108.9° | 109.4° |
| N01 | C06 | H06 | 108.8° | 109.4° |
| C06 | N01 | H1 | 109.5° | 111.0° |
| C06 | N01 | H11 | 109.4° | 111.0° |
| O01 | C05 | C03 | 111.6° | 109.1° |
| C05 | O01 | C01 | 111.5° | 114.3° |
| O01 | C05 | H04 | 108.9° | 109.6° |
| O01 | C05 | H05 | 108.9° | 109.5° |
| C05 | C03 | C04 | 111.5° | 107.9° |
| C05 | C03 | H02 | 109.0° | 109.8° |
| C05 | C03 | H03 | 109.0° | 109.9° |
| C03 | C05 | H04 | 108.9° | 109.5° |
| C03 | C05 | H05 | 108.9° | 109.5° |
| O01 | C01 | C06 | 106.6° | 109.7° |
| O01 | C01 | C02 | 109.5° | 108.3° |
| O01 | C01 | H01 | 109.2° | 109.7° |
| C06 | C01 | C02 | 114.8° | 109.6° |
| C06 | C01 | H01 | 108.2° | 109.7° |
| C01 | C06 | H07 | 108.9° | 109.5° |
| C01 | C06 | H06 | 108.9° | 109.5° |
| C01 | C02 | C04 | 118.5° | 121.7° |
| C01 | C02 | C07 | 130.3° | 124.7° |
| C02 | C01 | H01 | 108.5° | 109.7° |
| C03 | C04 | C02 | 124.0° | 123.7° |
| C03 | C04 | S01 | 123.1° | 126.3° |
| C04 | C03 | H02 | 109.0° | 109.7° |
| C04 | C03 | H03 | 109.0° | 109.8° |
| C04 | C02 | C07 | 111.2° | 113.7° |
| C02 | C04 | S01 | 112.8° | 110.0° |
| C02 | C07 | C08 | 112.3° | 115.7° |
| C02 | C07 | H08 | 123.8° | 122.2° |
| C04 | S01 | C08 | 92.0° | 91.1° |
| C07 | C08 | S01 | 111.7° | 109.6° |
| C08 | C07 | H08 | 123.8° | 122.2° |
| C07 | C08 | H09 | 124.1° | 125.2° |
| S01 | C08 | H09 | 124.2° | 125.2° |
| H02 | C03 | H03 | 109.5° | 109.8° |
| H04 | C05 | H05 | 109.5° | 109.6° |
| H07 | C06 | H06 | 109.5° | 109.5° |
| H1 | N01 | H11 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C06 | C01 | O01 | 93.5° | 66.1° |
| N01 | C06 | C01 | H07 | 120.4° | 119.9° |
| N01 | C06 | C01 | H06 | 120.4° | 120.0° |
| N01 | C06 | C01 | C02 | 145.0° | 175.0° |
| N01 | C06 | C01 | H01 | 23.8° | 54.5° |
| N01 | C06 | H07 | H06 | 118.9° | 119.9° |
| C06 | N01 | H1 | H11 | 120.0° | 124.0° |
| O01 | C05 | C03 | H04 | 120.3° | 119.9° |
| O01 | C05 | C03 | H05 | 120.3° | 119.9° |
| C05 | O01 | C01 | C06 | 173.5° | 171.7° |
| C05 | O01 | C01 | C02 | 61.7° | 52.1° |
| O01 | C05 | C03 | C04 | 31.8° | 47.5° |
| C05 | O01 | C01 | H01 | 56.9° | 67.7° |
| O01 | C05 | C03 | H02 | 152.1° | 72.1° |
| O01 | C05 | C03 | H03 | 88.5° | 167.1° |
| O01 | C05 | H04 | H05 | 119.0° | 120.2° |
| C03 | C05 | O01 | C01 | 64.4° | 71.3° |
| C05 | C03 | C04 | H02 | 120.3° | 119.6° |
| C05 | C03 | C04 | H03 | 120.3° | 119.7° |
| C05 | C03 | C04 | C02 | 0.9° | 15.5° |
| C05 | C03 | C04 | S01 | 178.9° | 164.5° |
| C05 | C03 | H02 | H03 | 119.1° | 120.9° |
| C03 | C05 | H04 | H05 | 119.0° | 120.2° |
| O01 | C01 | C06 | C02 | 121.4° | 118.9° |
| O01 | C01 | C06 | H01 | 117.3° | 120.6° |
| O01 | C01 | C02 | H01 | 119.1° | 119.8° |
| O01 | C01 | C02 | C04 | 28.8° | 16.0° |
| O01 | C01 | C02 | C07 | 151.1° | 164.1° |
| C01 | O01 | C05 | H04 | 55.9° | 168.9° |
| C01 | O01 | C05 | H05 | 175.2° | 48.6° |
| O01 | C01 | C06 | H07 | 26.8° | 173.9° |
| O01 | C01 | C06 | H06 | 146.1° | 53.8° |
| C06 | C01 | C02 | H01 | 121.1° | 120.5° |
| C06 | C01 | C02 | C04 | 148.6° | 135.7° |
| C06 | C01 | C02 | C07 | 31.3° | 44.4° |
| C01 | C06 | H07 | H06 | 118.9° | 120.1° |
| C01 | C06 | N01 | H1 | 180.0° | 56.1° |
| C01 | C06 | N01 | H11 | 60.0° | 180.0° |
| C01 | C02 | C04 | C03 | 0.3° | 0.0° |
| C01 | C02 | C04 | C07 | 179.9° | 179.9° |
| C01 | C02 | C04 | S01 | 180.0° | 180.0° |
| C01 | C02 | C07 | C08 | 179.9° | 180.0° |
| C02 | C01 | C06 | H07 | 94.6° | 55.1° |
| C02 | C01 | C06 | H06 | 24.7° | 65.1° |
| C01 | C02 | C07 | H08 | 0.1° | 0.1° |
| C03 | C04 | C02 | S01 | 179.8° | 180.0° |
| C03 | C04 | C02 | C07 | 179.8° | 179.9° |
| C03 | C04 | S01 | C08 | 179.9° | 179.9° |
| C04 | C03 | H02 | H03 | 119.1° | 120.7° |
| C04 | C03 | C05 | H04 | 88.5° | 167.4° |
| C04 | C03 | C05 | H05 | 152.2° | 72.4° |
| C04 | C02 | C07 | C08 | 0.1° | 0.0° |
| C02 | C04 | S01 | C08 | 0.1° | 0.0° |
| C04 | C02 | C01 | H01 | 90.3° | 103.8° |
| C02 | C04 | C03 | H02 | 121.2° | 104.1° |
| C02 | C04 | C03 | H03 | 119.4° | 135.2° |
| C04 | C02 | C07 | H08 | 179.9° | 180.0° |
| C07 | C02 | C04 | S01 | 0.0° | 0.1° |
| C02 | C07 | C08 | H08 | 180.0° | 180.0° |
| C02 | C07 | C08 | S01 | 0.1° | 0.0° |
| C07 | C02 | C01 | H01 | 89.8° | 76.1° |
| C02 | C07 | C08 | H09 | 179.9° | 180.0° |
| C04 | S01 | C08 | C07 | 0.1° | 0.0° |
| S01 | C04 | C03 | H02 | 58.6° | 76.0° |
| S01 | C04 | C03 | H03 | 60.8° | 44.8° |
| C04 | S01 | C08 | H09 | 179.9° | 180.0° |
| C07 | C08 | S01 | H09 | 180.0° | 180.0° |
| S01 | C08 | C07 | H08 | 179.9° | 180.0° |
| H01 | C01 | C06 | H07 | 144.1° | 65.4° |
| H01 | C01 | C06 | H06 | 96.6° | 174.4° |
| H02 | C03 | C05 | H04 | 31.8° | 47.8° |
| H02 | C03 | C05 | H05 | 87.5° | 168.0° |
| H03 | C03 | C05 | H04 | 151.2° | 73.0° |
| H03 | C03 | C05 | H05 | 31.9° | 47.2° |
| H07 | C06 | N01 | H1 | 59.6° | 63.9° |
| H07 | C06 | N01 | H11 | 60.4° | 60.0° |
| H06 | C06 | N01 | H1 | 59.7° | 176.1° |
| H06 | C06 | N01 | H11 | 179.6° | 60.0° |
| H08 | C07 | C08 | H09 | 0.1° | 0.0° |
