VHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.34Å | 1.41Å | |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| N1 | C17 | sing | 1.35Å | 1.39Å | |
| S1 | C2 | sing | 1.84Å | 1.74Å | |
| S1 | C6 | sing | 1.84Å | 1.81Å | |
| C2 | C4 | sing | 1.54Å | 1.48Å | |
| C2 | C7 | sing | 1.53Å | 1.58Å | |
| N2 | C3 | sing | 1.34Å | 1.31Å | |
| N2 | C4 | sing | 1.47Å | 1.53Å | |
| C3 | O3 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.54Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.58Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | O11 | doub | 1.21Å | 1.30Å | |
| C11 | O12 | sing | 1.34Å | 1.30Å | |
| C17 | O18 | sing | 1.35Å | 1.45Å | |
| C17 | O19 | doub | 1.21Å | 1.28Å | |
| O18 | C20 | sing | 1.45Å | 1.49Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C5 | 113.7° | 109.0° |
| C3 | N1 | C17 | 127.2° | 125.5° |
| N1 | C3 | N2 | 108.3° | 113.9° |
| N1 | C3 | O3 | 130.5° | 123.1° |
| C5 | N1 | C17 | 115.8° | 125.5° |
| N1 | C5 | C4 | 100.8° | 104.0° |
| N1 | C5 | C6 | 113.3° | 109.2° |
| N1 | C5 | H5 | 114.2° | 110.2° |
| N1 | C17 | O18 | 124.8° | 120.0° |
| N1 | C17 | O19 | 124.7° | 120.0° |
| C2 | S1 | C6 | 92.5° | 94.8° |
| S1 | C2 | C4 | 105.0° | 102.7° |
| S1 | C2 | C7 | 114.8° | 110.8° |
| S1 | C2 | H2 | 108.9° | 110.8° |
| S1 | C6 | C5 | 102.2° | 102.7° |
| S1 | C6 | H6 | 112.0° | 110.8° |
| S1 | C6 | H6A | 111.9° | 110.8° |
| C4 | C2 | C7 | 109.1° | 110.7° |
| C2 | C4 | N2 | 118.1° | 109.2° |
| C2 | C4 | C5 | 104.7° | 112.4° |
| C4 | C2 | H2 | 114.6° | 110.8° |
| C2 | C4 | H4 | 105.1° | 110.2° |
| C2 | C7 | C8 | 109.2° | 109.5° |
| C7 | C2 | H2 | 104.8° | 110.8° |
| C2 | C7 | H7 | 109.5° | 109.5° |
| C2 | C7 | H7A | 109.5° | 109.5° |
| C3 | N2 | C4 | 112.0° | 109.1° |
| N2 | C3 | O3 | 120.6° | 123.0° |
| C3 | N2 | HN2 | 124.0° | 125.4° |
| N2 | C4 | C5 | 102.8° | 104.0° |
| C4 | N2 | HN2 | 124.0° | 125.5° |
| N2 | C4 | H4 | 107.0° | 110.2° |
| C4 | C5 | C6 | 113.3° | 112.3° |
| C5 | C4 | H4 | 119.9° | 110.5° |
| C4 | C5 | H5 | 114.1° | 110.3° |
| C6 | C5 | H5 | 101.8° | 110.5° |
| C5 | C6 | H6 | 111.9° | 110.7° |
| C5 | C6 | H6A | 112.0° | 110.7° |
| C7 | C8 | C9 | 110.5° | 109.5° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H7A | 109.6° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.4° |
| C7 | C8 | H8A | 109.2° | 109.5° |
| C8 | C9 | C10 | 111.6° | 109.5° |
| C9 | C8 | H8 | 109.1° | 109.4° |
| C9 | C8 | H8A | 109.1° | 109.5° |
| C8 | C9 | H9 | 108.8° | 109.5° |
| C8 | C9 | H9A | 108.8° | 109.5° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C10 | C9 | H9 | 108.7° | 109.5° |
| C10 | C9 | H9A | 108.8° | 109.5° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C9 | C10 | H10A | 109.0° | 109.5° |
| C10 | C11 | O11 | 120.6° | 120.0° |
| C10 | C11 | O12 | 118.9° | 120.0° |
| C11 | C10 | H10 | 109.0° | 109.5° |
| C11 | C10 | H10A | 109.0° | 109.4° |
| O11 | C11 | O12 | 120.6° | 120.0° |
| C11 | O12 | HO12 | 109.5° | 117.0° |
| O18 | C17 | O19 | 110.2° | 119.9° |
| C17 | O18 | C20 | 120.4° | 117.0° |
| O18 | C20 | C21 | 108.5° | 109.5° |
| O18 | C20 | H20 | 109.8° | 109.5° |
| O18 | C20 | H20A | 109.8° | 109.5° |
| C20 | C21 | C22 | 119.0° | 120.0° |
| C20 | C21 | C26 | 121.7° | 120.0° |
| C21 | C20 | H20 | 109.8° | 109.5° |
| C21 | C20 | H20A | 109.8° | 109.5° |
| C22 | C21 | C26 | 119.2° | 119.9° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C21 | C26 | C25 | 120.0° | 120.0° |
| C21 | C26 | H26 | 120.0° | 120.0° |
| C22 | C23 | C24 | 120.8° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 119.2° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
| C26 | C25 | H25 | 120.4° | 120.0° |
| C25 | C26 | H26 | 120.0° | 120.0° |
| H6 | C6 | H6A | 106.9° | 110.8° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H8 | C8 | H8A | 109.8° | 109.5° |
| H9 | C9 | H9A | 110.2° | 109.4° |
| H10 | C10 | H10A | 109.9° | 109.5° |
| H20 | C20 | H20A | 109.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C5 | C17 | 160.9° | 179.8° |
| N1 | C3 | N2 | O3 | 172.5° | 179.9° |
| N1 | C3 | N2 | C4 | 4.4° | 0.0° |
| C3 | N1 | C5 | C4 | 16.2° | 0.0° |
| C3 | N1 | C5 | C6 | 105.2° | 120.1° |
| C3 | N1 | C17 | O18 | 8.8° | 0.0° |
| C3 | N1 | C17 | O19 | 164.6° | 180.0° |
| N1 | C3 | N2 | HN2 | 175.7° | 180.0° |
| C3 | N1 | C5 | H5 | 138.9° | 118.2° |
| N1 | C5 | C6 | S1 | 98.0° | 90.3° |
| N1 | C5 | C4 | C2 | 136.1° | 118.1° |
| C5 | N1 | C3 | N2 | 13.8° | 0.0° |
| N1 | C5 | C4 | N2 | 12.1° | 0.0° |
| C5 | N1 | C3 | O3 | 174.6° | 179.9° |
| N1 | C5 | C4 | C6 | 121.3° | 118.0° |
| N1 | C5 | C4 | H5 | 122.8° | 118.2° |
| N1 | C5 | C6 | H5 | 123.0° | 121.4° |
| C5 | N1 | C17 | O18 | 166.7° | 179.7° |
| C5 | N1 | C17 | O19 | 6.7° | 0.2° |
| N1 | C5 | C4 | H4 | 106.4° | 118.3° |
| N1 | C5 | C6 | H6 | 22.0° | 28.0° |
| N1 | C5 | C6 | H6A | 142.0° | 151.4° |
| C17 | N1 | C3 | N2 | 144.5° | 179.8° |
| C17 | N1 | C3 | O3 | 27.0° | 0.3° |
| C17 | N1 | C5 | C4 | 144.8° | 179.8° |
| C17 | N1 | C5 | C6 | 93.9° | 60.1° |
| N1 | C17 | O18 | O19 | 174.2° | 180.0° |
| N1 | C17 | O18 | C20 | 164.9° | 180.0° |
| C17 | N1 | C5 | H5 | 22.1° | 61.5° |
| S1 | C2 | C4 | C7 | 123.5° | 118.3° |
| S1 | C2 | C4 | H2 | 119.4° | 118.4° |
| S1 | C2 | C7 | H2 | 119.4° | 123.4° |
| S1 | C2 | C4 | N2 | 73.4° | 90.3° |
| S1 | C2 | C4 | C5 | 40.1° | 24.7° |
| C2 | S1 | C6 | C5 | 35.0° | 34.7° |
| S1 | C2 | C7 | C8 | 85.7° | 66.4° |
| S1 | C2 | C4 | H4 | 167.4° | 148.5° |
| C2 | S1 | C6 | H6 | 155.0° | 153.0° |
| C2 | S1 | C6 | H6A | 85.0° | 83.6° |
| S1 | C2 | C7 | H7 | 34.3° | 53.6° |
| S1 | C2 | C7 | H7A | 154.3° | 173.5° |
| C6 | S1 | C2 | C4 | 45.9° | 34.7° |
| C6 | S1 | C2 | C7 | 165.6° | 153.0° |
| S1 | C6 | C5 | C4 | 16.1° | 24.6° |
| S1 | C6 | C5 | H6 | 120.0° | 118.3° |
| S1 | C6 | C5 | H6A | 120.0° | 118.3° |
| C6 | S1 | C2 | H2 | 77.3° | 83.6° |
| S1 | C6 | C5 | H5 | 139.0° | 148.3° |
| S1 | C6 | H6 | H6A | 122.9° | 123.4° |
| C4 | C2 | C7 | H2 | 123.2° | 123.3° |
| C2 | C4 | N2 | C3 | 119.9° | 120.2° |
| C2 | C4 | N2 | C5 | 114.6° | 120.2° |
| C2 | C4 | N2 | H4 | 118.2° | 121.3° |
| C2 | C4 | C5 | H4 | 117.6° | 123.6° |
| C2 | C4 | C5 | C6 | 14.7° | 0.1° |
| C4 | C2 | C7 | C8 | 156.8° | 179.7° |
| C2 | C4 | N2 | HN2 | 60.0° | 59.8° |
| C2 | C4 | C5 | H5 | 101.2° | 123.8° |
| C4 | C2 | C7 | H7 | 83.2° | 59.7° |
| C4 | C2 | C7 | H7A | 36.8° | 60.2° |
| C7 | C2 | C4 | N2 | 50.1° | 28.0° |
| C7 | C2 | C4 | C5 | 163.6° | 143.0° |
| C2 | C7 | C8 | H7 | 120.0° | 120.0° |
| C2 | C7 | C8 | H7A | 120.0° | 120.1° |
| C2 | C7 | C8 | C9 | 174.6° | 180.0° |
| C7 | C2 | C4 | H4 | 69.1° | 93.2° |
| C2 | C7 | H7 | H7A | 120.1° | 120.0° |
| C2 | C7 | C8 | H8 | 65.4° | 60.0° |
| C2 | C7 | C8 | H8A | 54.6° | 60.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 5.3° | 0.0° |
| C3 | N2 | C4 | H4 | 121.8° | 118.5° |
| C4 | N2 | C3 | O3 | 176.9° | 179.9° |
| N2 | C4 | C5 | H4 | 118.5° | 118.3° |
| N2 | C4 | C5 | C6 | 109.2° | 118.0° |
| N2 | C4 | C2 | H2 | 167.2° | 151.4° |
| N2 | C4 | C5 | H5 | 134.9° | 118.2° |
| O3 | C3 | N2 | HN2 | 3.2° | 0.1° |
| C4 | C5 | C6 | H5 | 122.9° | 123.7° |
| C5 | C4 | C2 | H2 | 79.3° | 93.7° |
| C5 | C4 | N2 | HN2 | 174.6° | 180.0° |
| C4 | C5 | C6 | H6 | 136.1° | 142.9° |
| C4 | C5 | C6 | H6A | 103.9° | 93.8° |
| C6 | C5 | C4 | H4 | 132.3° | 123.7° |
| C5 | C6 | H6 | H6A | 122.9° | 123.3° |
| C7 | C8 | C9 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 174.5° | 180.0° |
| C8 | C7 | C2 | H2 | 33.7° | 57.0° |
| C8 | C7 | H7 | H7A | 120.1° | 120.0° |
| C7 | C8 | H8 | H8A | 119.6° | 120.0° |
| C7 | C8 | C9 | H9 | 54.6° | 60.0° |
| C7 | C8 | C9 | H9A | 65.5° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.1° |
| C8 | C9 | C10 | C11 | 66.3° | 180.0° |
| C9 | C8 | C7 | H7 | 54.6° | 60.0° |
| C9 | C8 | C7 | H7A | 65.4° | 59.9° |
| C9 | C8 | H8 | H8A | 119.6° | 120.0° |
| C8 | C9 | H9 | H9A | 119.1° | 120.0° |
| C8 | C9 | C10 | H10 | 53.7° | 60.0° |
| C8 | C9 | C10 | H10A | 173.7° | 60.0° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | C11 | O11 | 25.3° | 0.0° |
| C9 | C10 | C11 | O12 | 156.1° | 180.0° |
| C10 | C9 | C8 | H8 | 65.5° | 60.0° |
| C10 | C9 | C8 | H8A | 54.5° | 60.0° |
| C10 | C9 | H9 | H9A | 119.1° | 120.0° |
| C9 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C11 | O11 | O12 | 178.6° | 179.9° |
| C11 | C10 | C9 | H9 | 173.7° | 60.0° |
| C11 | C10 | C9 | H9A | 53.7° | 60.0° |
| C11 | C10 | H10 | H10A | 119.4° | 120.0° |
| C10 | C11 | O12 | HO12 | 178.6° | 180.0° |
| O11 | C11 | C10 | H10 | 145.3° | 120.0° |
| O11 | C11 | C10 | H10A | 94.7° | 120.0° |
| O11 | C11 | O12 | HO12 | 0.0° | 0.0° |
| O12 | C11 | C10 | H10 | 36.1° | 59.9° |
| O12 | C11 | C10 | H10A | 83.9° | 60.0° |
| C17 | O18 | C20 | C21 | 102.7° | 180.0° |
| C17 | O18 | C20 | H20 | 137.4° | 60.0° |
| C17 | O18 | C20 | H20A | 17.3° | 60.0° |
| O19 | C17 | O18 | C20 | 20.9° | 0.0° |
| O18 | C20 | C21 | H20 | 120.0° | 120.0° |
| O18 | C20 | C21 | H20A | 120.0° | 120.0° |
| O18 | C20 | C21 | C22 | 120.4° | 90.0° |
| O18 | C20 | C21 | C26 | 64.7° | 90.3° |
| O18 | C20 | H20 | H20A | 120.4° | 120.0° |
| C20 | C21 | C22 | C26 | 175.0° | 179.8° |
| C20 | C21 | C22 | C23 | 178.1° | 180.0° |
| C20 | C21 | C26 | C25 | 179.2° | 179.8° |
| C21 | C20 | H20 | H20A | 120.4° | 120.0° |
| C20 | C21 | C22 | H22 | 1.9° | 0.0° |
| C20 | C21 | C26 | H26 | 0.8° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C21 | C26 | C25 | 4.4° | 0.4° |
| C22 | C21 | C20 | H20 | 0.4° | 30.1° |
| C22 | C21 | C20 | H20A | 119.6° | 150.0° |
| C21 | C22 | C23 | H23 | 179.6° | 180.0° |
| C22 | C21 | C26 | H26 | 175.7° | 179.8° |
| C26 | C21 | C22 | C23 | 3.1° | 0.2° |
| C21 | C26 | C25 | C24 | 2.2° | 0.4° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C21 | C20 | H20 | 175.3° | 149.7° |
| C26 | C21 | C20 | H20A | 55.3° | 29.8° |
| C26 | C21 | C22 | H22 | 176.9° | 179.7° |
| C21 | C26 | C25 | H25 | 177.9° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.6° | 0.1° |
| C22 | C23 | C24 | H24 | 177.4° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.3° | 0.2° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C25 | H25 | 178.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C25 | C24 | C23 | H23 | 177.3° | 180.0° |
| C24 | C25 | C26 | H26 | 177.9° | 179.8° |
| C26 | C25 | C24 | H24 | 178.7° | 179.8° |
| H2 | C2 | C4 | H4 | 47.9° | 30.1° |
| H2 | C2 | C7 | H7 | 153.7° | 177.0° |
| H2 | C2 | C7 | H7A | 86.3° | 63.1° |
| HN2 | N2 | C4 | H4 | 58.2° | 61.5° |
| H4 | C4 | C5 | H5 | 16.4° | 0.1° |
| H5 | C5 | C6 | H6 | 101.0° | 93.4° |
| H5 | C5 | C6 | H6A | 19.0° | 29.9° |
| H7 | C7 | C8 | H8 | 174.6° | 180.0° |
| H7 | C7 | C8 | H8A | 65.4° | 60.0° |
| H7A | C7 | C8 | H8 | 54.6° | 60.0° |
| H7A | C7 | C8 | H8A | 174.6° | 179.9° |
| H8 | C8 | C9 | H9 | 174.5° | 179.9° |
| H8 | C8 | C9 | H9A | 54.5° | 60.0° |
| H8A | C8 | C9 | H9 | 65.4° | 60.0° |
| H8A | C8 | C9 | H9A | 174.5° | 180.0° |
| H9 | C9 | C10 | H10 | 66.3° | 180.0° |
| H9 | C9 | C10 | H10A | 53.7° | 60.0° |
| H9A | C9 | C10 | H10 | 173.7° | 60.1° |
| H9A | C9 | C10 | H10A | 66.3° | 179.9° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 2.7° | 0.0° |
| H24 | C24 | C25 | H25 | 1.3° | 0.1° |
| H25 | C25 | C26 | H26 | 2.1° | 0.1° |
