VVL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.46Å | 1.44Å | |
| C01 | C03 | sing | 1.51Å | 1.49Å | |
| C01 | N04 | doub | 1.30Å | 1.32Å | |
| C02 | N05 | sing | 1.35Å | 1.38Å | |
| C02 | S06 | doub | 1.71Å | 1.66Å | |
| C03 | C07 | sing | 1.51Å | 1.55Å | |
| N04 | N08 | sing | 1.40Å | 1.37Å | |
| N05 | C09 | sing | 1.35Å | 1.35Å | |
| N08 | C09 | sing | 1.34Å | 1.40Å | |
| C07 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C07 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C09 | S12 | doub | 1.71Å | 1.66Å | |
| C10 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H24 | sing | 1.08Å | 1.08Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C03 | H17 | sing | 1.09Å | 1.10Å | |
| N05 | H18 | sing | 0.97Å | 1.00Å | |
| N08 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 122.0° | 120.4° |
| C02 | C01 | N04 | 120.6° | 119.1° |
| C01 | C02 | N05 | 118.2° | 119.2° |
| C01 | C02 | S06 | 122.0° | 120.4° |
| C03 | C01 | N04 | 117.3° | 120.5° |
| C01 | C03 | C07 | 105.8° | 109.4° |
| C01 | C03 | H16 | 110.4° | 109.5° |
| C01 | C03 | H17 | 110.4° | 109.5° |
| C01 | N04 | N08 | 118.7° | 119.9° |
| N05 | C02 | S06 | 119.8° | 120.4° |
| C02 | N05 | C09 | 122.0° | 120.0° |
| C02 | N05 | H18 | 119.0° | 120.0° |
| C03 | C07 | C10 | 121.8° | 120.0° |
| C03 | C07 | C11 | 123.1° | 120.0° |
| C07 | C03 | H16 | 110.4° | 109.4° |
| C07 | C03 | H17 | 110.4° | 109.5° |
| N04 | N08 | C09 | 123.3° | 120.9° |
| N04 | N08 | H19 | 118.3° | 119.6° |
| N05 | C09 | N08 | 116.8° | 120.9° |
| N05 | C09 | S12 | 124.7° | 119.5° |
| C09 | N05 | H18 | 119.0° | 119.9° |
| N08 | C09 | S12 | 118.5° | 119.5° |
| C09 | N08 | H19 | 118.4° | 119.5° |
| C10 | C07 | C11 | 115.1° | 120.0° |
| C07 | C10 | C13 | 122.3° | 120.0° |
| C07 | C10 | H20 | 118.8° | 120.0° |
| C07 | C11 | C14 | 122.7° | 120.0° |
| C07 | C11 | H21 | 118.7° | 120.0° |
| C10 | C13 | C15 | 123.0° | 120.0° |
| C13 | C10 | H20 | 118.8° | 120.0° |
| C10 | C13 | H22 | 118.5° | 120.0° |
| C11 | C14 | C15 | 121.1° | 120.0° |
| C14 | C11 | H21 | 118.7° | 120.0° |
| C11 | C14 | H23 | 119.4° | 120.0° |
| C13 | C15 | C14 | 115.6° | 120.0° |
| C15 | C13 | H22 | 118.5° | 120.0° |
| C13 | C15 | H24 | 122.2° | 120.0° |
| C14 | C15 | H24 | 122.2° | 120.0° |
| C15 | C14 | H23 | 119.4° | 120.0° |
| H16 | C03 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | N04 | 176.8° | 179.8° |
| C01 | C02 | N05 | S06 | 178.1° | 180.0° |
| C02 | C01 | C03 | C07 | 89.4° | 180.0° |
| C02 | C01 | N04 | N08 | 3.6° | 0.0° |
| C01 | C02 | N05 | C09 | 2.6° | 0.0° |
| C02 | C01 | C03 | H16 | 151.2° | 60.1° |
| C02 | C01 | C03 | H17 | 30.0° | 60.0° |
| C01 | C02 | N05 | H18 | 177.4° | 179.9° |
| C03 | C01 | C02 | N05 | 170.9° | 180.0° |
| C03 | C01 | C02 | S06 | 7.1° | 0.0° |
| C01 | C03 | C07 | H16 | 119.4° | 119.9° |
| C01 | C03 | C07 | H17 | 119.4° | 120.0° |
| C03 | C01 | N04 | N08 | 173.3° | 179.7° |
| C01 | C03 | C07 | C10 | 106.4° | 90.0° |
| C01 | C03 | C07 | C11 | 72.0° | 90.3° |
| C01 | C03 | H16 | H17 | 121.7° | 120.1° |
| N04 | C01 | C02 | N05 | 5.8° | 0.2° |
| N04 | C01 | C02 | S06 | 176.2° | 179.8° |
| N04 | C01 | C03 | C07 | 87.4° | 0.3° |
| C01 | N04 | N08 | C09 | 1.9° | 0.5° |
| N04 | C01 | C03 | H16 | 32.0° | 120.2° |
| N04 | C01 | C03 | H17 | 153.2° | 119.7° |
| C01 | N04 | N08 | H19 | 178.1° | 179.9° |
| C02 | N05 | C09 | H18 | 180.0° | 179.9° |
| C02 | N05 | C09 | N08 | 2.5° | 0.4° |
| C02 | N05 | C09 | S12 | 178.8° | 180.0° |
| S06 | C02 | N05 | C09 | 179.3° | 180.0° |
| S06 | C02 | N05 | H18 | 0.7° | 0.1° |
| C03 | C07 | C10 | C11 | 178.5° | 179.7° |
| C03 | C07 | C10 | C13 | 177.6° | 179.7° |
| C03 | C07 | C11 | C14 | 178.9° | 179.7° |
| C03 | C07 | C10 | H20 | 2.4° | 0.3° |
| C03 | C07 | C11 | H21 | 1.1° | 0.3° |
| C07 | C03 | H16 | H17 | 121.7° | 120.0° |
| N04 | N08 | C09 | N05 | 5.0° | 0.7° |
| N04 | N08 | C09 | H19 | 180.0° | 179.5° |
| N04 | N08 | C09 | S12 | 176.2° | 179.7° |
| N05 | C09 | N08 | S12 | 178.8° | 179.5° |
| N05 | C09 | N08 | H19 | 175.1° | 179.7° |
| N08 | C09 | N05 | H18 | 177.5° | 179.4° |
| C07 | C10 | C13 | H20 | 180.0° | 180.0° |
| C10 | C07 | C11 | C14 | 0.4° | 0.0° |
| C07 | C10 | C13 | C15 | 5.0° | NaN° |
| C10 | C07 | C11 | H21 | 179.6° | 180.0° |
| C07 | C10 | C13 | H22 | 175.0° | 180.0° |
| C10 | C07 | C03 | H16 | 134.2° | 29.9° |
| C10 | C07 | C03 | H17 | 13.0° | 150.0° |
| C11 | C07 | C10 | C13 | 3.8° | 0.0° |
| C07 | C11 | C14 | H21 | 180.0° | 180.0° |
| C07 | C11 | C14 | C15 | 2.1° | 0.1° |
| C11 | C07 | C10 | H20 | 176.2° | 180.0° |
| C11 | C07 | C03 | H16 | 47.4° | 149.7° |
| C11 | C07 | C03 | H17 | 168.6° | 29.7° |
| C07 | C11 | C14 | H23 | 177.9° | 180.0° |
| S12 | C09 | N05 | H18 | 1.2° | 0.1° |
| S12 | C09 | N08 | H19 | 3.7° | 0.2° |
| C10 | C13 | C15 | H22 | 180.0° | 180.0° |
| C10 | C13 | C15 | C14 | 2.3° | 0.0° |
| C10 | C13 | C15 | H24 | 177.7° | 179.9° |
| C11 | C14 | C15 | C13 | 1.1° | 0.1° |
| C11 | C14 | C15 | H23 | 180.0° | 179.9° |
| C11 | C14 | C15 | H24 | 178.9° | 180.0° |
| C13 | C15 | C14 | H24 | 180.0° | 179.9° |
| C15 | C13 | C10 | H20 | 175.0° | 180.0° |
| C13 | C15 | C14 | H23 | 178.9° | 180.0° |
| C15 | C14 | C11 | H21 | 177.9° | 180.0° |
| C14 | C15 | C13 | H22 | 177.7° | 179.9° |
| H20 | C10 | C13 | H22 | 5.0° | 0.0° |
| H21 | C11 | C14 | H23 | 2.1° | 0.0° |
| H22 | C13 | C15 | H24 | 2.3° | 0.0° |
| H24 | C15 | C14 | H23 | 1.1° | 0.1° |
