V50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | N20 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| N20 | C15 | sing | 1.33Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| S14 | C15 | sing | 1.76Å | 1.83Å | |
| S14 | C2 | sing | 1.76Å | 1.79Å | |
| C15 | N16 | doub | 1.33Å | 1.37Å | Aromatic |
| F10 | C1 | sing | 1.35Å | 1.35Å | |
| C17 | N16 | sing | 1.32Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| F12 | C3 | sing | 1.35Å | 1.40Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | F11 | sing | 1.35Å | 1.32Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | F13 | sing | 1.35Å | 1.31Å | |
| C5 | S7 | sing | 1.76Å | 1.80Å | |
| N23 | S7 | sing | 1.66Å | 1.61Å | |
| O8 | S7 | doub | 1.42Å | 1.48Å | |
| S7 | O9 | doub | 1.42Å | 1.42Å | |
| N23 | H1 | sing | 0.97Å | 1.00Å | |
| N23 | H2 | sing | 0.97Å | 1.00Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C19 | N20 | 117.3° | 120.4° |
| C21 | C19 | C18 | 117.8° | 120.4° |
| C19 | C21 | H3 | 109.5° | 109.5° |
| C19 | C21 | H4 | 109.5° | 109.5° |
| C19 | C21 | H5 | 109.5° | 109.5° |
| N20 | C19 | C18 | 124.9° | 119.2° |
| C19 | N20 | C15 | 119.4° | 120.8° |
| C19 | C18 | C17 | 111.9° | 118.6° |
| C19 | C18 | H6 | 124.0° | 120.7° |
| N20 | C15 | S14 | 110.5° | 119.2° |
| N20 | C15 | N16 | 120.2° | 121.6° |
| C18 | C17 | N16 | 127.0° | 119.2° |
| C18 | C17 | C22 | 112.6° | 120.4° |
| C17 | C18 | H6 | 124.0° | 120.7° |
| C15 | S14 | C2 | 146.4° | 100.0° |
| S14 | C15 | N16 | 128.9° | 119.3° |
| S14 | C2 | C1 | 127.0° | 120.1° |
| S14 | C2 | C3 | 115.4° | 120.0° |
| C15 | N16 | C17 | 116.3° | 120.7° |
| F10 | C1 | C2 | 119.9° | 120.0° |
| F10 | C1 | C6 | 119.6° | 120.0° |
| N16 | C17 | C22 | 120.4° | 120.4° |
| C17 | C22 | H7 | 109.5° | 109.5° |
| C17 | C22 | H8 | 109.4° | 109.5° |
| C17 | C22 | H9 | 109.4° | 109.5° |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | C3 | 117.3° | 119.9° |
| C1 | C6 | F11 | 120.7° | 120.0° |
| C1 | C6 | C5 | 124.2° | 120.1° |
| C2 | C3 | F12 | 115.2° | 120.0° |
| C2 | C3 | C4 | 119.9° | 119.9° |
| F12 | C3 | C4 | 124.9° | 120.1° |
| C3 | C4 | C5 | 124.4° | 120.1° |
| C3 | C4 | F13 | 119.6° | 119.9° |
| F11 | C6 | C5 | 115.1° | 119.9° |
| C6 | C5 | C4 | 113.6° | 120.1° |
| C6 | C5 | S7 | 120.8° | 120.0° |
| C5 | C4 | F13 | 115.9° | 120.0° |
| C4 | C5 | S7 | 125.4° | 120.0° |
| C5 | S7 | N23 | 101.4° | 107.2° |
| C5 | S7 | O8 | 116.1° | 106.4° |
| C5 | S7 | O9 | 112.6° | 106.4° |
| N23 | S7 | O8 | 93.4° | 106.4° |
| N23 | S7 | O9 | 101.4° | 106.4° |
| S7 | N23 | H1 | 109.5° | 120.0° |
| S7 | N23 | H2 | 109.5° | 120.1° |
| O8 | S7 | O9 | 124.7° | 123.2° |
| H1 | N23 | H2 | 109.4° | 119.9° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.4° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H7 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C19 | N20 | C18 | 178.6° | 180.0° |
| C21 | C19 | N20 | C15 | 176.7° | 179.9° |
| C21 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C21 | H3 | H4 | 120.0° | 120.0° |
| C19 | C21 | H3 | H5 | 120.0° | 120.0° |
| C19 | C21 | H4 | H5 | 120.0° | 120.0° |
| C21 | C19 | C18 | H6 | 0.1° | 0.0° |
| N20 | C19 | C18 | C17 | 1.5° | 0.0° |
| C19 | N20 | C15 | S14 | 179.1° | 180.0° |
| C19 | N20 | C15 | N16 | 5.2° | 0.2° |
| N20 | C19 | C21 | H3 | 0.0° | 90.0° |
| N20 | C19 | C21 | H4 | 120.0° | 150.0° |
| N20 | C19 | C21 | H5 | 120.0° | 30.0° |
| N20 | C19 | C18 | H6 | 178.5° | 180.0° |
| C18 | C19 | N20 | C15 | 1.9° | 0.1° |
| C19 | C18 | C17 | H6 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 1.8° | 0.3° |
| C19 | C18 | C17 | C22 | 178.6° | 180.0° |
| C18 | C19 | C21 | H3 | 178.7° | 90.0° |
| C18 | C19 | C21 | H4 | 58.7° | 30.0° |
| C18 | C19 | C21 | H5 | 61.3° | 150.0° |
| N20 | C15 | S14 | N16 | 173.2° | 179.8° |
| N20 | C15 | S14 | C2 | 122.2° | 0.2° |
| N20 | C15 | N16 | C17 | 4.8° | 0.5° |
| C18 | C17 | N16 | C15 | 1.2° | 0.6° |
| C18 | C17 | N16 | C22 | 179.6° | 179.7° |
| C18 | C17 | C22 | H7 | 179.7° | 90.0° |
| C18 | C17 | C22 | H8 | 60.3° | 150.0° |
| C18 | C17 | C22 | H9 | 59.6° | 30.0° |
| S14 | C15 | N16 | C17 | 177.4° | 179.7° |
| C15 | S14 | C2 | C1 | 82.0° | 90.0° |
| C15 | S14 | C2 | C3 | 104.7° | 89.7° |
| C2 | S14 | C15 | N16 | 64.6° | 180.0° |
| S14 | C2 | C1 | F10 | 5.2° | 0.3° |
| S14 | C2 | C1 | C3 | 173.2° | 179.7° |
| S14 | C2 | C1 | C6 | 176.6° | 180.0° |
| S14 | C2 | C3 | F12 | 2.7° | 0.3° |
| S14 | C2 | C3 | C4 | 177.7° | 179.7° |
| C15 | N16 | C17 | C22 | 178.4° | 179.7° |
| F10 | C1 | C2 | C6 | 178.1° | 179.7° |
| F10 | C1 | C2 | C3 | 178.4° | 180.0° |
| F10 | C1 | C6 | F11 | 1.8° | 0.3° |
| F10 | C1 | C6 | C5 | 179.0° | 179.7° |
| N16 | C17 | C18 | H6 | 178.2° | 179.7° |
| N16 | C17 | C22 | H7 | 0.0° | 89.7° |
| N16 | C17 | C22 | H8 | 120.0° | 30.3° |
| N16 | C17 | C22 | H9 | 120.0° | 150.3° |
| C22 | C17 | C18 | H6 | 1.4° | 0.0° |
| C17 | C22 | H7 | H8 | 120.0° | 120.0° |
| C17 | C22 | H7 | H9 | 120.0° | 120.0° |
| C17 | C22 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C3 | F12 | 176.7° | 180.0° |
| C1 | C2 | C3 | C4 | 3.7° | 0.6° |
| C2 | C1 | C6 | F11 | 176.4° | 180.0° |
| C2 | C1 | C6 | C5 | 2.9° | 0.0° |
| C6 | C1 | C2 | C3 | 3.5° | 0.3° |
| C1 | C6 | F11 | C5 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 2.2° | 0.0° |
| C1 | C6 | C5 | S7 | 177.5° | 180.0° |
| C2 | C3 | F12 | C4 | 179.6° | 179.4° |
| C2 | C3 | C4 | C5 | 3.5° | 0.6° |
| C2 | C3 | C4 | F13 | 179.7° | 179.7° |
| F12 | C3 | C4 | C5 | 176.9° | 180.0° |
| F12 | C3 | C4 | F13 | 0.7° | 0.4° |
| C3 | C4 | C5 | C6 | 2.6° | 0.3° |
| C3 | C4 | C5 | F13 | 176.3° | 179.7° |
| C3 | C4 | C5 | S7 | 177.6° | 179.7° |
| F11 | C6 | C5 | C4 | 177.0° | 180.0° |
| F11 | C6 | C5 | S7 | 1.8° | 0.0° |
| C6 | C5 | C4 | S7 | 175.0° | 180.0° |
| C6 | C5 | C4 | F13 | 178.9° | 179.9° |
| C6 | C5 | S7 | N23 | 116.8° | 90.0° |
| C6 | C5 | S7 | O8 | 17.2° | 23.6° |
| C6 | C5 | S7 | O9 | 135.6° | 156.5° |
| C4 | C5 | S7 | N23 | 68.5° | 90.0° |
| C4 | C5 | S7 | O8 | 168.1° | 156.4° |
| C4 | C5 | S7 | O9 | 39.0° | 23.5° |
| F13 | C4 | C5 | S7 | 6.1° | 0.0° |
| C5 | S7 | N23 | O8 | 117.4° | 113.5° |
| C5 | S7 | N23 | O9 | 116.1° | 113.5° |
| C5 | S7 | O8 | O9 | 149.2° | 122.9° |
| C5 | S7 | N23 | H1 | 180.0° | 0.0° |
| C5 | S7 | N23 | H2 | 60.0° | 180.0° |
| N23 | S7 | O8 | O9 | 106.4° | 123.0° |
| S7 | N23 | H1 | H2 | 120.0° | 179.9° |
| O8 | S7 | N23 | H1 | 62.6° | 113.5° |
| O8 | S7 | N23 | H2 | 57.4° | 66.5° |
| O9 | S7 | N23 | H1 | 63.9° | 113.5° |
| O9 | S7 | N23 | H2 | 176.1° | 66.5° |
| H3 | C21 | H4 | H5 | 120.0° | 119.9° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
