VGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | sing | 1.47Å | 1.45Å | |
| C9 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.32Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.51Å | 1.48Å | |
| C12 | C15 | sing | 1.43Å | 1.42Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| N7 | C17 | sing | 1.35Å | 1.39Å | |
| C15 | N16 | trip | 1.14Å | 1.16Å | |
| C5 | O28 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C17 | C19 | sing | 1.51Å | 1.50Å | |
| O28 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| C19 | S20 | sing | 1.81Å | 1.80Å | |
| C2 | O1 | sing | 1.35Å | 1.34Å | |
| S20 | C21 | sing | 1.76Å | 1.77Å | |
| C22 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | CL1 | sing | 1.74Å | 1.73Å | |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C10 | C11 | C12 | 119.7° | 119.8° |
| C10 | C11 | H3 | 120.2° | 120.1° |
| C11 | C10 | H5 | 120.0° | 119.9° |
| C10 | C9 | C8 | 118.2° | 119.8° |
| C10 | C9 | C14 | 120.1° | 120.3° |
| C9 | C10 | H5 | 120.1° | 119.9° |
| C11 | C12 | C15 | 118.8° | 120.1° |
| C11 | C12 | C13 | 121.1° | 119.7° |
| C12 | C11 | H3 | 120.2° | 120.1° |
| C9 | C8 | N7 | 112.1° | 109.5° |
| C8 | C9 | C14 | 121.7° | 119.8° |
| C9 | C8 | H9 | 108.8° | 109.5° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C8 | N7 | C6 | 118.5° | 120.0° |
| C8 | N7 | C17 | 117.7° | 120.0° |
| N7 | C8 | H9 | 108.8° | 109.5° |
| N7 | C8 | H10 | 108.8° | 109.5° |
| C9 | C14 | C13 | 120.3° | 120.1° |
| C9 | C14 | H6 | 119.9° | 119.9° |
| C5 | N4 | N3 | 105.5° | 109.5° |
| N4 | C5 | C6 | 127.9° | 126.3° |
| N4 | C5 | O28 | 114.7° | 107.5° |
| N4 | N3 | C2 | 104.9° | 109.3° |
| N7 | C6 | C5 | 109.2° | 109.5° |
| C6 | N7 | C17 | 123.5° | 120.0° |
| N7 | C6 | H11 | 109.6° | 109.5° |
| N7 | C6 | H12 | 109.5° | 109.5° |
| C6 | C5 | O28 | 117.4° | 126.2° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C15 | C12 | C13 | 120.0° | 120.2° |
| C12 | C15 | N16 | 179.5° | 179.9° |
| C12 | C13 | C14 | 119.0° | 119.8° |
| C12 | C13 | H4 | 120.5° | 120.1° |
| N7 | C17 | O18 | 123.9° | 120.0° |
| N7 | C17 | C19 | 115.5° | 120.0° |
| C5 | O28 | C2 | 99.7° | 106.3° |
| C14 | C13 | H4 | 120.5° | 120.0° |
| C13 | C14 | H6 | 119.8° | 120.0° |
| N3 | C2 | O28 | 115.2° | 107.3° |
| N3 | C2 | O1 | 128.6° | 126.4° |
| O18 | C17 | C19 | 120.7° | 120.0° |
| C17 | C19 | S20 | 110.6° | 109.5° |
| C17 | C19 | H13 | 109.2° | 109.4° |
| C17 | C19 | H14 | 109.2° | 109.5° |
| O28 | C2 | O1 | 116.2° | 126.3° |
| C19 | S20 | C21 | 102.7° | 103.0° |
| S20 | C19 | H13 | 109.2° | 109.5° |
| S20 | C19 | H14 | 109.2° | 109.5° |
| C2 | O1 | H15 | 109.5° | 114.0° |
| S20 | C21 | C22 | 123.9° | 120.0° |
| S20 | C21 | C26 | 117.0° | 120.1° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C22 | C21 | C26 | 119.1° | 119.8° |
| C21 | C22 | H7 | 119.7° | 120.1° |
| C22 | C23 | C24 | 119.2° | 120.1° |
| C22 | C23 | H1 | 120.4° | 120.0° |
| C23 | C22 | H7 | 119.6° | 120.0° |
| C21 | C26 | CL1 | 118.6° | 120.0° |
| C21 | C26 | C25 | 120.8° | 119.9° |
| C23 | C24 | C25 | 120.9° | 120.2° |
| C24 | C23 | H1 | 120.4° | 119.9° |
| C23 | C24 | H2 | 119.6° | 119.9° |
| CL1 | C26 | C25 | 120.5° | 120.1° |
| C26 | C25 | C24 | 119.3° | 120.1° |
| C26 | C25 | H8 | 120.4° | 120.0° |
| C25 | C24 | H2 | 119.6° | 119.9° |
| C24 | C25 | H8 | 120.4° | 119.9° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | H3 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C11 | C10 | C9 | C14 | 0.5° | 0.0° |
| C10 | C11 | C12 | C15 | 179.5° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C10 | C9 | C8 | C14 | 179.0° | 180.0° |
| C10 | C9 | C8 | N7 | 148.8° | 90.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.2° |
| C9 | C10 | C11 | H3 | 179.5° | 179.7° |
| C10 | C9 | C14 | H6 | 179.9° | 179.8° |
| C10 | C9 | C8 | H9 | 28.4° | 150.0° |
| C10 | C9 | C8 | H10 | 90.8° | 30.0° |
| C11 | C12 | C15 | C13 | 179.2° | 180.0° |
| C11 | C12 | C15 | N16 | 60.4° | 122.6° |
| C11 | C12 | C13 | C14 | 0.0° | 0.5° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | H5 | 179.5° | 180.0° |
| C9 | C8 | N7 | H9 | 120.4° | 120.0° |
| C9 | C8 | N7 | H10 | 120.4° | 120.0° |
| C9 | C8 | N7 | C6 | 83.2° | 90.0° |
| C9 | C8 | N7 | C17 | 103.4° | 90.0° |
| C8 | C9 | C14 | C13 | 179.1° | 179.7° |
| C8 | C9 | C10 | H5 | 0.5° | 0.0° |
| C8 | C9 | C14 | H6 | 0.9° | 0.3° |
| C9 | C8 | H9 | H10 | 118.7° | 120.0° |
| N7 | C8 | C9 | C14 | 32.2° | 90.0° |
| C8 | N7 | C6 | C17 | 173.1° | 180.0° |
| C8 | N7 | C6 | C5 | 84.1° | 90.0° |
| C8 | N7 | C17 | O18 | 7.4° | 0.0° |
| C8 | N7 | C17 | C19 | 172.9° | 179.9° |
| N7 | C8 | H9 | H10 | 118.8° | 120.0° |
| C8 | N7 | C6 | H11 | 35.9° | 30.0° |
| C8 | N7 | C6 | H12 | 156.0° | 150.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.5° |
| C9 | C14 | C13 | H6 | 180.0° | 180.0° |
| C9 | C14 | C13 | H4 | 179.9° | 180.0° |
| C14 | C9 | C10 | H5 | 179.5° | 180.0° |
| C14 | C9 | C8 | H9 | 152.6° | 30.0° |
| C14 | C9 | C8 | H10 | 88.2° | 150.0° |
| N4 | C5 | C6 | N7 | 107.5° | 90.3° |
| N4 | C5 | C6 | O28 | 178.4° | 179.7° |
| C5 | N4 | N3 | C2 | 0.7° | 0.0° |
| N4 | C5 | O28 | C2 | 0.8° | 0.0° |
| N4 | C5 | C6 | H11 | 12.5° | 149.7° |
| N4 | C5 | C6 | H12 | 132.5° | 29.7° |
| N3 | N4 | C5 | C6 | 178.3° | 179.7° |
| N3 | N4 | C5 | O28 | 0.1° | 0.0° |
| N4 | N3 | C2 | O28 | 1.3° | 0.0° |
| N4 | N3 | C2 | O1 | 179.3° | 180.0° |
| N7 | C6 | C5 | H11 | 120.0° | 120.0° |
| N7 | C6 | C5 | H12 | 120.0° | 120.0° |
| N7 | C6 | C5 | O28 | 70.9° | 90.0° |
| C6 | N7 | C17 | O18 | 179.5° | 180.0° |
| C6 | N7 | C17 | C19 | 0.2° | 0.0° |
| C6 | N7 | C8 | H9 | 37.2° | 30.0° |
| C6 | N7 | C8 | H10 | 156.5° | 150.0° |
| N7 | C6 | H11 | H12 | 120.1° | 120.0° |
| C5 | C6 | N7 | C17 | 102.9° | 90.0° |
| C6 | C5 | O28 | C2 | 177.8° | 179.8° |
| C5 | C6 | H11 | H12 | 120.1° | 120.0° |
| C15 | C12 | C13 | C14 | 179.2° | 179.5° |
| C15 | C12 | C11 | H3 | 0.5° | 0.1° |
| C15 | C12 | C13 | H4 | 0.8° | 0.0° |
| C13 | C12 | C15 | N16 | 118.8° | 57.5° |
| C12 | C13 | C14 | H4 | 180.0° | 179.5° |
| C13 | C12 | C11 | H3 | 179.7° | 180.0° |
| C12 | C13 | C14 | H6 | 179.9° | 179.5° |
| N7 | C17 | O18 | C19 | 179.7° | 179.9° |
| N7 | C17 | C19 | S20 | 176.1° | 180.0° |
| C17 | N7 | C8 | H9 | 136.2° | 150.0° |
| C17 | N7 | C8 | H10 | 17.0° | 30.0° |
| C17 | N7 | C6 | H11 | 137.2° | 150.0° |
| C17 | N7 | C6 | H12 | 17.1° | 30.0° |
| N7 | C17 | C19 | H13 | 55.8° | 60.0° |
| N7 | C17 | C19 | H14 | 63.8° | 60.0° |
| C5 | O28 | C2 | N3 | 1.3° | 0.0° |
| C5 | O28 | C2 | O1 | 179.3° | 180.0° |
| O28 | C5 | C6 | H11 | 169.2° | 30.0° |
| O28 | C5 | C6 | H12 | 49.1° | 150.0° |
| N3 | C2 | O28 | O1 | 179.5° | 179.9° |
| N3 | C2 | O1 | H15 | 0.0° | 89.9° |
| O18 | C17 | C19 | S20 | 3.7° | 0.0° |
| O18 | C17 | C19 | H13 | 123.9° | 120.0° |
| O18 | C17 | C19 | H14 | 116.5° | 120.0° |
| C17 | C19 | S20 | H13 | 120.2° | 120.0° |
| C17 | C19 | S20 | H14 | 120.2° | 120.0° |
| C17 | C19 | S20 | C21 | 76.9° | 180.0° |
| C17 | C19 | H13 | H14 | 119.4° | 120.0° |
| O28 | C2 | O1 | H15 | 179.4° | 90.0° |
| C19 | S20 | C21 | C22 | 1.3° | 0.0° |
| C19 | S20 | C21 | C26 | 177.6° | 179.4° |
| S20 | C19 | H13 | H14 | 119.5° | 120.0° |
| S20 | C21 | C22 | C26 | 178.9° | 179.4° |
| S20 | C21 | C22 | C23 | 179.8° | 180.0° |
| S20 | C21 | C26 | CL1 | 2.0° | 0.6° |
| S20 | C21 | C26 | C25 | 179.6° | 179.7° |
| S20 | C21 | C22 | H7 | 0.1° | 0.1° |
| C21 | S20 | C19 | H13 | 43.3° | 60.0° |
| C21 | S20 | C19 | H14 | 162.9° | 60.0° |
| C21 | C22 | C23 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | C21 | C26 | CL1 | 177.0° | 180.0° |
| C22 | C21 | C26 | C25 | 1.5° | 1.0° |
| C21 | C22 | C23 | H1 | 179.5° | 179.7° |
| C23 | C22 | C21 | C26 | 1.3° | 0.6° |
| C22 | C23 | C24 | H1 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 2.1° | 0.3° |
| C22 | C23 | C24 | H2 | 177.9° | 179.7° |
| C21 | C26 | CL1 | C25 | 178.4° | 179.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.7° |
| C26 | C21 | C22 | H7 | 178.8° | 179.4° |
| C21 | C26 | C25 | H8 | 179.9° | 179.4° |
| C23 | C24 | C25 | C26 | 1.9° | 0.1° |
| C23 | C24 | C25 | H2 | 180.0° | 180.0° |
| C24 | C23 | C22 | H7 | 179.5° | 180.0° |
| C23 | C24 | C25 | H8 | 178.1° | 179.9° |
| CL1 | C26 | C25 | C24 | 178.5° | 179.7° |
| CL1 | C26 | C25 | H8 | 1.5° | 0.4° |
| C26 | C25 | C24 | H8 | 180.0° | 179.9° |
| C26 | C25 | C24 | H2 | 178.1° | 180.0° |
| C25 | C24 | C23 | H1 | 177.9° | 180.0° |
| H1 | C23 | C24 | H2 | 2.1° | 0.0° |
| H1 | C23 | C22 | H7 | 0.5° | 0.2° |
| H2 | C24 | C25 | H8 | 1.9° | 0.1° |
| H3 | C11 | C10 | H5 | 0.5° | 0.3° |
| H4 | C13 | C14 | H6 | 0.1° | 0.0° |
