VRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | F15 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.50Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.47Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | I14 | sing | 2.09Å | 2.15Å | |
| C5 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C2 | sing | 1.40Å | 1.46Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | N7 | sing | 1.40Å | 1.46Å | |
| C8 | C13 | sing | 1.39Å | 1.46Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.46Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | F17 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | F16 | sing | 1.35Å | 1.38Å | |
| N18 | C9 | sing | 1.40Å | 1.44Å | |
| N18 | S19 | sing | 1.66Å | 1.62Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| S19 | O21 | doub | 1.42Å | 1.57Å | |
| O20 | S19 | doub | 1.42Å | 1.59Å | |
| C22 | S19 | sing | 1.81Å | 1.82Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C22 | sing | 1.53Å | 1.57Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | sing | 1.53Å | 1.57Å | |
| C26 | O29 | sing | 1.43Å | 1.44Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O28 | C27 | sing | 1.43Å | 1.45Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| O30 | C10 | sing | 1.36Å | 1.44Å | |
| C31 | O30 | sing | 1.43Å | 1.44Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | F15 | 120.5° | 120.0° |
| C6 | C1 | C2 | 118.5° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| F15 | C1 | C2 | 121.0° | 120.1° |
| C1 | C2 | C3 | 119.1° | 119.9° |
| C1 | C2 | N7 | 115.5° | 120.1° |
| C2 | C3 | C4 | 122.3° | 119.9° |
| C2 | C3 | H3 | 118.8° | 120.0° |
| C3 | C2 | N7 | 125.4° | 120.1° |
| C4 | C3 | H3 | 118.9° | 120.1° |
| C3 | C4 | C5 | 118.3° | 120.2° |
| C3 | C4 | H4 | 120.9° | 119.9° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C4 | C5 | I14 | 118.9° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| I14 | C5 | C6 | 119.4° | 119.9° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C2 | N7 | HN7 | 117.5° | 120.0° |
| C2 | N7 | C8 | 125.0° | 120.0° |
| HN7 | N7 | C8 | 117.5° | 120.0° |
| N7 | C8 | C13 | 122.2° | 120.0° |
| N7 | C8 | C9 | 118.2° | 120.1° |
| C13 | C8 | C9 | 119.7° | 119.9° |
| C8 | C13 | C12 | 120.3° | 120.0° |
| C8 | C13 | F16 | 121.5° | 120.0° |
| C8 | C9 | C10 | 119.5° | 119.8° |
| C8 | C9 | N18 | 122.0° | 120.1° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C10 | C9 | N18 | 118.4° | 120.1° |
| C9 | C10 | O30 | 119.0° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C11 | C10 | O30 | 120.9° | 120.0° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | F17 | 120.0° | 119.9° |
| C11 | C12 | C13 | 120.5° | 120.2° |
| F17 | C12 | C13 | 119.5° | 119.9° |
| C12 | C13 | F16 | 118.2° | 120.0° |
| C9 | N18 | S19 | 124.9° | 120.0° |
| C9 | N18 | HN18 | 104.6° | 120.0° |
| S19 | N18 | HN18 | 104.6° | 120.0° |
| N18 | S19 | O21 | 110.3° | 104.3° |
| N18 | S19 | O20 | 108.2° | 104.3° |
| N18 | S19 | C22 | 109.6° | 104.4° |
| O21 | S19 | O20 | 109.0° | 121.0° |
| O21 | S19 | C22 | 109.6° | 110.5° |
| O20 | S19 | C22 | 110.1° | 110.5° |
| S19 | C22 | C23 | 115.5° | 117.5° |
| S19 | C22 | C24 | 115.7° | 117.5° |
| S19 | C22 | C25 | 118.2° | 115.5° |
| C23 | C22 | C24 | 59.7° | 60.0° |
| C22 | C23 | C24 | 59.9° | 60.0° |
| C22 | C23 | H23 | 131.0° | 117.4° |
| C22 | C23 | H23A | 136.0° | 117.5° |
| C23 | C22 | C25 | 116.8° | 117.5° |
| C22 | C24 | C23 | 60.4° | 60.0° |
| C22 | C24 | H24 | 130.7° | 117.5° |
| C22 | C24 | H24A | 135.8° | 117.5° |
| C24 | C22 | C25 | 117.7° | 117.5° |
| C24 | C23 | H23 | 131.0° | 117.5° |
| C24 | C23 | H23A | 136.0° | 117.5° |
| C23 | C24 | H24 | 130.6° | 117.5° |
| C23 | C24 | H24A | 135.8° | 117.5° |
| H23 | C23 | H23A | 74.7° | 115.6° |
| H24 | C24 | H24A | 75.1° | 115.5° |
| C22 | C25 | H25 | 108.7° | 109.5° |
| C22 | C25 | H25A | 108.2° | 109.4° |
| C22 | C25 | C26 | 111.8° | 109.5° |
| H25 | C25 | H25A | 111.3° | 109.5° |
| H25 | C25 | C26 | 108.7° | 109.5° |
| H25A | C25 | C26 | 108.2° | 109.5° |
| C25 | C26 | O29 | 110.1° | 109.5° |
| C25 | C26 | H26 | 108.3° | 109.5° |
| C25 | C26 | C27 | 110.3° | 109.5° |
| O29 | C26 | H26 | 109.7° | 109.5° |
| O29 | C26 | C27 | 108.9° | 109.5° |
| C26 | O29 | HO29 | 109.5° | 114.0° |
| H26 | C26 | C27 | 109.5° | 109.5° |
| C26 | C27 | H27 | 109.3° | 109.5° |
| C26 | C27 | H27A | 109.2° | 109.5° |
| C26 | C27 | O28 | 110.0° | 109.5° |
| H27 | C27 | H27A | 109.9° | 109.5° |
| H27 | C27 | O28 | 109.3° | 109.5° |
| H27A | C27 | O28 | 109.2° | 109.5° |
| C27 | O28 | HO28 | 109.5° | 114.0° |
| C10 | O30 | C31 | 111.4° | 117.0° |
| O30 | C31 | H31 | 109.5° | 109.5° |
| O30 | C31 | H31A | 109.4° | 109.5° |
| O30 | C31 | H31B | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.5° | 109.4° |
| H31 | C31 | H31B | 109.4° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | F15 | C2 | 179.4° | 179.7° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C1 | C6 | C5 | C4 | 1.4° | 0.1° |
| C1 | C6 | C5 | I14 | 179.0° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | N7 | 179.7° | 180.0° |
| F15 | C1 | C2 | C3 | 179.4° | 179.7° |
| F15 | C1 | C6 | C5 | 179.3° | 179.7° |
| F15 | C1 | C6 | H6 | 0.7° | 0.0° |
| F15 | C1 | C2 | N7 | 0.9° | 0.3° |
| C1 | C2 | C3 | N7 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C1 | C2 | C3 | H3 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | C6 | H6 | 178.7° | 179.7° |
| C1 | C2 | N7 | HN7 | 11.2° | 113.8° |
| C1 | C2 | N7 | C8 | 168.8° | 66.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C2 | N7 | HN7 | 167.3° | 66.2° |
| C3 | C2 | N7 | C8 | 12.7° | 113.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | I14 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C4 | C3 | C2 | N7 | 179.5° | 180.0° |
| H3 | C3 | C4 | C5 | 178.9° | 179.9° |
| H3 | C3 | C4 | H4 | 1.2° | 0.1° |
| H3 | C3 | C2 | N7 | 0.5° | 0.0° |
| C4 | C5 | I14 | C6 | 179.6° | 179.9° |
| C4 | C5 | C6 | H6 | 178.6° | 179.7° |
| H4 | C4 | C5 | I14 | 0.9° | 0.0° |
| H4 | C4 | C5 | C6 | 178.7° | 179.9° |
| I14 | C5 | C6 | H6 | 1.0° | 0.3° |
| C2 | N7 | HN7 | C8 | 180.0° | 179.9° |
| C2 | N7 | C8 | C13 | 50.2° | 19.2° |
| C2 | N7 | C8 | C9 | 129.8° | 160.6° |
| HN7 | N7 | C8 | C13 | 129.9° | 160.9° |
| HN7 | N7 | C8 | C9 | 50.2° | 19.3° |
| N7 | C8 | C13 | C9 | 180.0° | 179.8° |
| N7 | C8 | C9 | C10 | 179.5° | 180.0° |
| N7 | C8 | C13 | C12 | 179.9° | 179.7° |
| N7 | C8 | C13 | F16 | 0.1° | 0.0° |
| N7 | C8 | C9 | N18 | 1.1° | 0.0° |
| C13 | C8 | C9 | C10 | 0.6° | 0.2° |
| C8 | C13 | C12 | C11 | 0.2° | 0.5° |
| C8 | C13 | C12 | F17 | 179.6° | 179.7° |
| C8 | C13 | C12 | F16 | 179.9° | 179.7° |
| C13 | C8 | C9 | N18 | 178.8° | 179.8° |
| C8 | C9 | C10 | N18 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C13 | F16 | 179.8° | 179.7° |
| C8 | C9 | N18 | S19 | 73.0° | 176.5° |
| C8 | C9 | N18 | HN18 | 47.0° | 3.4° |
| C8 | C9 | C10 | O30 | 179.7° | 180.0° |
| C9 | C10 | C11 | O30 | 179.7° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 179.6° | 179.9° |
| C10 | C9 | N18 | S19 | 107.6° | 3.5° |
| C10 | C9 | N18 | HN18 | 132.4° | 176.6° |
| C9 | C10 | O30 | C31 | 138.7° | 155.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | F17 | 179.7° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| C11 | C10 | C9 | N18 | 178.7° | 180.0° |
| C11 | C10 | O30 | C31 | 41.6° | 24.2° |
| C11 | C12 | F17 | C13 | 179.8° | 179.7° |
| C11 | C12 | C13 | F16 | 179.8° | 179.7° |
| C12 | C11 | C10 | O30 | 180.0° | 180.0° |
| H11 | C11 | C12 | F17 | 0.3° | 0.1° |
| H11 | C11 | C12 | C13 | 179.9° | 179.8° |
| H11 | C11 | C10 | O30 | 0.0° | 0.1° |
| F17 | C12 | C13 | F16 | 0.4° | 0.0° |
| C9 | N18 | S19 | HN18 | 120.0° | 179.9° |
| C9 | N18 | S19 | O21 | 47.9° | 44.5° |
| C9 | N18 | S19 | O20 | 167.1° | 172.3° |
| C9 | N18 | S19 | C22 | 72.9° | 71.6° |
| N18 | C9 | C10 | O30 | 0.9° | 0.0° |
| N18 | S19 | O21 | O20 | 118.7° | 116.8° |
| N18 | S19 | O21 | C22 | 120.7° | 111.7° |
| N18 | S19 | O20 | C22 | 119.7° | 111.7° |
| N18 | S19 | C22 | C23 | 82.3° | 176.0° |
| N18 | S19 | C22 | C24 | 149.3° | 115.3° |
| N18 | S19 | C22 | C25 | 63.1° | 30.4° |
| HN18 | N18 | S19 | O21 | 72.1° | 135.5° |
| HN18 | N18 | S19 | O20 | 47.1° | 7.6° |
| HN18 | N18 | S19 | C22 | 167.1° | 108.5° |
| O21 | S19 | O20 | C22 | 120.3° | 131.5° |
| O21 | S19 | C22 | C23 | 38.9° | 72.3° |
| O21 | S19 | C22 | C24 | 28.1° | 3.7° |
| O21 | S19 | C22 | C25 | 175.7° | 142.0° |
| O20 | S19 | C22 | C23 | 158.8° | 64.4° |
| O20 | S19 | C22 | C24 | 91.8° | 133.0° |
| O20 | S19 | C22 | C25 | 55.8° | 81.3° |
| S19 | C22 | C23 | C24 | 106.1° | 107.5° |
| S19 | C22 | C23 | C25 | 145.9° | 145.0° |
| S19 | C22 | C24 | C25 | 147.7° | 145.0° |
| S19 | C22 | C23 | H23 | 133.9° | 145.0° |
| S19 | C22 | C23 | H23A | 20.5° | 0.0° |
| S19 | C22 | C24 | H24 | 14.2° | 0.1° |
| S19 | C22 | C24 | H24A | 127.5° | 145.0° |
| S19 | C22 | C25 | H25 | 59.1° | 51.0° |
| S19 | C22 | C25 | H25A | 179.9° | 171.1° |
| S19 | C22 | C25 | C26 | 60.9° | 69.0° |
| C23 | C22 | C24 | C25 | 106.5° | 107.5° |
| C22 | C23 | C24 | H23 | 120.0° | 107.4° |
| C22 | C23 | C24 | H23A | 126.7° | 107.5° |
| C22 | C23 | H23 | H23A | 138.6° | 145.7° |
| C23 | C22 | C24 | H24 | 120.0° | 107.5° |
| C23 | C22 | C24 | H24A | 126.7° | 107.5° |
| C23 | C22 | C25 | H25 | 85.9° | 94.7° |
| C23 | C22 | C25 | H25A | 35.1° | 25.4° |
| C23 | C22 | C25 | C26 | 154.1° | 145.4° |
| C22 | C24 | H24 | H24A | 138.5° | 145.6° |
| C24 | C22 | C25 | H25 | 154.0° | 163.3° |
| C24 | C22 | C25 | H25A | 33.0° | 43.2° |
| C24 | C22 | C25 | C26 | 86.0° | 76.7° |
| C24 | C23 | H23 | H23A | 138.6° | 145.8° |
| C23 | C24 | H24 | H24A | 138.4° | 145.7° |
| H23 | C23 | C24 | H24 | 120.0° | 145.1° |
| H23 | C23 | C24 | H24A | 6.8° | 0.0° |
| H23 | C23 | C22 | C25 | 12.1° | 0.1° |
| H23A | C23 | C24 | H24 | 6.7° | 0.0° |
| H23A | C23 | C24 | H24A | 106.6° | 145.1° |
| H23A | C23 | C22 | C25 | 125.4° | 144.9° |
| H24 | C24 | C22 | C25 | 133.6° | 145.0° |
| H24A | C24 | C22 | C25 | 20.3° | 0.0° |
| C22 | C25 | H25 | H25A | 119.0° | 120.0° |
| C22 | C25 | H25 | C26 | 121.9° | 120.0° |
| C22 | C25 | H25A | C26 | 121.3° | 120.0° |
| C22 | C25 | C26 | O29 | 60.4° | 52.5° |
| C22 | C25 | C26 | H26 | 59.5° | 67.5° |
| C22 | C25 | C26 | C27 | 179.3° | 172.6° |
| H25 | C25 | H25A | C26 | 119.3° | 120.0° |
| H25 | C25 | C26 | O29 | 179.6° | 172.6° |
| H25 | C25 | C26 | H26 | 60.4° | 52.5° |
| H25 | C25 | C26 | C27 | 59.4° | 67.4° |
| H25A | C25 | C26 | O29 | 58.6° | 67.4° |
| H25A | C25 | C26 | H26 | 178.5° | 172.6° |
| H25A | C25 | C26 | C27 | 61.7° | 52.6° |
| C25 | C26 | O29 | H26 | 119.1° | 120.0° |
| C25 | C26 | O29 | C27 | 121.1° | 120.0° |
| C25 | C26 | H26 | C27 | 120.3° | 120.0° |
| C25 | C26 | C27 | H27 | 20.5° | 55.0° |
| C25 | C26 | C27 | H27A | 99.7° | 65.0° |
| C25 | C26 | C27 | O28 | 140.5° | 175.0° |
| C25 | C26 | O29 | HO29 | 23.2° | 60.0° |
| O29 | C26 | H26 | C27 | 119.5° | 120.0° |
| O29 | C26 | C27 | H27 | 141.4° | 175.0° |
| O29 | C26 | C27 | H27A | 21.2° | 55.0° |
| O29 | C26 | C27 | O28 | 98.6° | 65.0° |
| H26 | C26 | C27 | H27 | 98.6° | 65.0° |
| H26 | C26 | C27 | H27A | 141.2° | 175.0° |
| H26 | C26 | C27 | O28 | 21.4° | 55.0° |
| H26 | C26 | O29 | HO29 | 95.9° | 180.0° |
| C26 | C27 | H27 | H27A | 119.8° | 120.0° |
| C26 | C27 | H27 | O28 | 120.4° | 120.0° |
| C26 | C27 | H27A | O28 | 120.3° | 120.0° |
| C26 | C27 | O28 | HO28 | 178.3° | 180.0° |
| C27 | C26 | O29 | HO29 | 144.3° | 60.0° |
| H27 | C27 | H27A | O28 | 119.8° | 120.0° |
| H27 | C27 | O28 | HO28 | 61.7° | 60.0° |
| H27A | C27 | O28 | HO28 | 58.5° | 60.0° |
| C10 | O30 | C31 | H31 | 46.4° | 66.0° |
| C10 | O30 | C31 | H31A | 166.5° | 174.1° |
| C10 | O30 | C31 | H31B | 73.5° | 54.1° |
| O30 | C31 | H31 | H31A | 120.0° | 120.0° |
| O30 | C31 | H31 | H31B | 120.0° | 120.0° |
| O30 | C31 | H31A | H31B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
