V51
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C15 | sing | 1.53Å | 1.54Å | |
| C21 | C23 | sing | 1.53Å | 1.56Å | |
| C20 | C15 | sing | 1.53Å | 1.57Å | |
| C20 | C19 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| F11 | C1 | sing | 1.35Å | 1.35Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| C24 | C19 | sing | 1.53Å | 1.55Å | |
| N25 | C19 | sing | 1.47Å | 1.47Å | |
| N25 | C2 | sing | 1.40Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| F12 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | F13 | sing | 1.35Å | 1.32Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | S7 | sing | 1.76Å | 1.80Å | |
| C4 | F14 | sing | 1.35Å | 1.35Å | |
| N10 | S7 | sing | 1.66Å | 1.75Å | |
| S7 | O8 | doub | 1.42Å | 1.54Å | |
| S7 | O9 | doub | 1.42Å | 1.52Å | |
| N10 | H1 | sing | 0.97Å | 1.00Å | |
| N10 | H2 | sing | 0.97Å | 1.00Å | |
| N25 | H3 | sing | 1.01Å | 1.00Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C21 | C23 | 109.3° | 109.5° |
| C21 | C15 | C20 | 108.8° | 109.5° |
| C21 | C15 | C16 | 108.1° | 109.5° |
| C15 | C21 | H11 | 109.5° | 109.5° |
| C15 | C21 | H12 | 109.5° | 109.5° |
| C21 | C15 | H13 | 110.4° | 109.5° |
| C21 | C23 | C24 | 112.1° | 109.5° |
| C21 | C23 | C22 | 107.5° | 109.5° |
| C21 | C23 | H10 | 109.0° | 109.5° |
| C23 | C21 | H11 | 109.5° | 109.5° |
| C23 | C21 | H12 | 109.5° | 109.4° |
| C15 | C20 | C19 | 112.0° | 109.5° |
| C20 | C15 | C16 | 109.4° | 109.4° |
| C15 | C20 | H6 | 108.8° | 109.5° |
| C15 | C20 | H7 | 108.8° | 109.5° |
| C20 | C15 | H13 | 109.9° | 109.5° |
| C20 | C19 | C24 | 108.1° | 109.5° |
| C20 | C19 | N25 | 107.1° | 109.5° |
| C20 | C19 | C18 | 110.2° | 109.5° |
| C19 | C20 | H6 | 108.9° | 109.5° |
| C19 | C20 | H7 | 108.9° | 109.5° |
| C15 | C16 | C17 | 110.6° | 109.5° |
| C16 | C15 | H13 | 110.2° | 109.5° |
| C15 | C16 | H17 | 109.2° | 109.4° |
| C15 | C16 | H18 | 109.2° | 109.5° |
| F11 | C1 | C2 | 123.8° | 120.0° |
| F11 | C1 | C6 | 115.8° | 120.0° |
| C23 | C24 | C19 | 109.7° | 109.5° |
| C24 | C23 | C22 | 110.0° | 109.4° |
| C23 | C24 | H8 | 109.4° | 109.5° |
| C23 | C24 | H9 | 109.4° | 109.5° |
| C24 | C23 | H10 | 108.9° | 109.5° |
| C24 | C19 | N25 | 113.7° | 109.4° |
| C24 | C19 | C18 | 106.2° | 109.5° |
| C19 | C24 | H8 | 109.4° | 109.5° |
| C19 | C24 | H9 | 109.4° | 109.5° |
| C19 | N25 | C2 | 123.5° | 111.0° |
| N25 | C19 | C18 | 111.5° | 109.4° |
| C19 | N25 | H3 | 105.9° | 111.0° |
| N25 | C2 | C1 | 125.1° | 120.1° |
| N25 | C2 | C3 | 119.1° | 120.0° |
| C2 | N25 | H3 | 105.8° | 111.0° |
| C23 | C22 | C17 | 109.9° | 109.5° |
| C22 | C23 | H10 | 109.2° | 109.5° |
| C23 | C22 | H14 | 109.4° | 109.5° |
| C23 | C22 | H15 | 109.3° | 109.4° |
| C19 | C18 | C17 | 111.2° | 109.4° |
| C19 | C18 | H4 | 109.1° | 109.5° |
| C19 | C18 | H5 | 109.1° | 109.5° |
| C16 | C17 | C22 | 106.8° | 109.5° |
| C16 | C17 | C18 | 111.1° | 109.4° |
| C16 | C17 | H16 | 109.8° | 109.5° |
| C17 | C16 | H17 | 109.1° | 109.4° |
| C17 | C16 | H18 | 109.2° | 109.5° |
| C2 | C1 | C6 | 120.4° | 120.0° |
| C1 | C2 | C3 | 115.8° | 119.9° |
| C1 | C6 | F12 | 114.4° | 119.9° |
| C1 | C6 | C5 | 121.5° | 120.0° |
| C2 | C3 | F13 | 119.6° | 120.0° |
| C2 | C3 | C4 | 123.6° | 119.9° |
| C22 | C17 | C18 | 109.1° | 109.5° |
| C17 | C22 | H14 | 109.3° | 109.5° |
| C17 | C22 | H15 | 109.4° | 109.4° |
| C22 | C17 | H16 | 110.2° | 109.5° |
| C17 | C18 | H4 | 109.1° | 109.5° |
| C17 | C18 | H5 | 109.0° | 109.4° |
| C18 | C17 | H16 | 109.8° | 109.5° |
| F12 | C6 | C5 | 124.1° | 120.0° |
| C6 | C5 | C4 | 117.8° | 120.2° |
| C6 | C5 | S7 | 123.6° | 119.9° |
| F13 | C3 | C4 | 116.8° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | F14 | 120.3° | 120.0° |
| C4 | C5 | S7 | 118.3° | 119.9° |
| C5 | C4 | F14 | 118.9° | 120.0° |
| C5 | S7 | N10 | 103.5° | 107.2° |
| C5 | S7 | O8 | 105.4° | 106.4° |
| C5 | S7 | O9 | 114.4° | 106.4° |
| N10 | S7 | O8 | 118.5° | 106.4° |
| N10 | S7 | O9 | 109.1° | 106.4° |
| S7 | N10 | H1 | 109.5° | 120.0° |
| S7 | N10 | H2 | 109.5° | 120.0° |
| O8 | S7 | O9 | 106.2° | 123.2° |
| H1 | N10 | H2 | 109.4° | 120.0° |
| H4 | C18 | H5 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H8 | C24 | H9 | 109.4° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C21 | C23 | H11 | 120.0° | 120.1° |
| C15 | C21 | C23 | H12 | 120.0° | 120.0° |
| C21 | C15 | C20 | C16 | 117.9° | 120.0° |
| C21 | C15 | C20 | H13 | 121.0° | 120.0° |
| C21 | C15 | C20 | C19 | 60.5° | 60.0° |
| C21 | C15 | C16 | H13 | 120.7° | 120.0° |
| C15 | C21 | C23 | C24 | 58.7° | 59.9° |
| C15 | C21 | C23 | C22 | 62.3° | 60.0° |
| C21 | C15 | C16 | C17 | 60.8° | 60.0° |
| C21 | C15 | C20 | H6 | 179.1° | 60.1° |
| C21 | C15 | C20 | H7 | 59.8° | 180.0° |
| C15 | C21 | C23 | H10 | 179.4° | 180.0° |
| C15 | C21 | H11 | H12 | 120.1° | 120.0° |
| C21 | C15 | C16 | H17 | 59.4° | 60.0° |
| C21 | C15 | C16 | H18 | 179.0° | 180.0° |
| C23 | C21 | C15 | C20 | 57.9° | 59.9° |
| C23 | C21 | C15 | C16 | 60.8° | 60.0° |
| C21 | C23 | C24 | C22 | 119.6° | 120.0° |
| C21 | C23 | C24 | H10 | 120.8° | 120.0° |
| C21 | C23 | C24 | C19 | 58.5° | 60.0° |
| C21 | C23 | C22 | H10 | 118.2° | 120.0° |
| C21 | C23 | C22 | C17 | 63.7° | 60.0° |
| C21 | C23 | C24 | H8 | 61.6° | 180.0° |
| C21 | C23 | C24 | H9 | 178.5° | 60.0° |
| C23 | C21 | H11 | H12 | 120.1° | 119.9° |
| C23 | C21 | C15 | H13 | 178.6° | 180.0° |
| C21 | C23 | C22 | H14 | 176.2° | 180.0° |
| C21 | C23 | C22 | H15 | 56.3° | 60.0° |
| C15 | C20 | C19 | H6 | 120.4° | 120.0° |
| C15 | C20 | C19 | H7 | 120.4° | 120.1° |
| C20 | C15 | C16 | H13 | 120.9° | 120.0° |
| C15 | C20 | C19 | C24 | 59.6° | 60.0° |
| C15 | C20 | C19 | N25 | 177.5° | 180.0° |
| C15 | C20 | C19 | C18 | 56.0° | 60.0° |
| C20 | C15 | C16 | C17 | 57.6° | 60.0° |
| C15 | C20 | H6 | H7 | 118.8° | 120.0° |
| C20 | C15 | C21 | H11 | 62.1° | 180.0° |
| C20 | C15 | C21 | H12 | 177.9° | 60.0° |
| C20 | C15 | C16 | H17 | 177.8° | 180.0° |
| C20 | C15 | C16 | H18 | 62.6° | 60.0° |
| C19 | C20 | C15 | C16 | 57.4° | 60.0° |
| C20 | C19 | C24 | C23 | 57.0° | 60.0° |
| C20 | C19 | C24 | N25 | 118.8° | 120.0° |
| C20 | C19 | C24 | C18 | 118.2° | 120.0° |
| C20 | C19 | N25 | C18 | 120.7° | 120.0° |
| C20 | C19 | N25 | C2 | 177.6° | 59.3° |
| C20 | C19 | C18 | C17 | 54.9° | 60.0° |
| C20 | C19 | N25 | H3 | 60.5° | 176.6° |
| C20 | C19 | C18 | H4 | 65.4° | 60.0° |
| C20 | C19 | C18 | H5 | 175.1° | 180.0° |
| C19 | C20 | H6 | H7 | 118.9° | 120.0° |
| C20 | C19 | C24 | H8 | 63.0° | 180.0° |
| C20 | C19 | C24 | H9 | 177.1° | 60.0° |
| C19 | C20 | C15 | H13 | 178.5° | 180.0° |
| C15 | C16 | C17 | H17 | 120.2° | 120.0° |
| C15 | C16 | C17 | H18 | 120.2° | 120.1° |
| C15 | C16 | C17 | C22 | 60.9° | 60.0° |
| C15 | C16 | C17 | C18 | 58.0° | 60.0° |
| C16 | C15 | C20 | H6 | 63.0° | 180.0° |
| C16 | C15 | C20 | H7 | 177.8° | 60.1° |
| C16 | C15 | C21 | H11 | 179.2° | 60.0° |
| C16 | C15 | C21 | H12 | 59.2° | 180.0° |
| C15 | C16 | C17 | H16 | 179.7° | 180.0° |
| C15 | C16 | H17 | H18 | 119.5° | 120.0° |
| F11 | C1 | C2 | N25 | 0.3° | 0.3° |
| F11 | C1 | C2 | C6 | 179.4° | 179.6° |
| F11 | C1 | C2 | C3 | 179.4° | 180.0° |
| F11 | C1 | C6 | F12 | 1.1° | 0.4° |
| F11 | C1 | C6 | C5 | 177.7° | 179.7° |
| C23 | C24 | C19 | H8 | 120.1° | 120.0° |
| C23 | C24 | C19 | H9 | 120.1° | 120.0° |
| C23 | C24 | C19 | N25 | 175.8° | 180.0° |
| C24 | C23 | C22 | H10 | 119.5° | 120.0° |
| C23 | C24 | C19 | C18 | 61.2° | 60.0° |
| C24 | C23 | C22 | C17 | 58.6° | 60.0° |
| C23 | C24 | H8 | H9 | 119.9° | 120.0° |
| C24 | C23 | C21 | H11 | 61.3° | 180.0° |
| C24 | C23 | C21 | H12 | 178.7° | 60.0° |
| C24 | C23 | C22 | H14 | 61.5° | 60.0° |
| C24 | C23 | C22 | H15 | 178.6° | 179.9° |
| C24 | C19 | N25 | C18 | 120.0° | 120.0° |
| C24 | C19 | N25 | C2 | 58.3° | 60.7° |
| C19 | C24 | C23 | C22 | 61.1° | 60.0° |
| C24 | C19 | C18 | C17 | 61.9° | 60.0° |
| C24 | C19 | N25 | H3 | 179.8° | 63.3° |
| C24 | C19 | C18 | H4 | 177.8° | 180.0° |
| C24 | C19 | C18 | H5 | 58.3° | 59.9° |
| C24 | C19 | C20 | H6 | 180.0° | 60.0° |
| C24 | C19 | C20 | H7 | 60.7° | 180.0° |
| C19 | C24 | H8 | H9 | 119.9° | 120.0° |
| C19 | C24 | C23 | H10 | 179.2° | 180.0° |
| C19 | N25 | C2 | H3 | 121.9° | 124.0° |
| C19 | N25 | C2 | C1 | 82.2° | 90.4° |
| C19 | N25 | C2 | C3 | 97.4° | 89.9° |
| N25 | C19 | C18 | C17 | 173.7° | 180.0° |
| N25 | C19 | C18 | H4 | 53.4° | 60.0° |
| N25 | C19 | C18 | H5 | 66.1° | 60.0° |
| N25 | C19 | C20 | H6 | 57.1° | 60.0° |
| N25 | C19 | C20 | H7 | 62.1° | 60.0° |
| N25 | C19 | C24 | H8 | 55.7° | 60.0° |
| N25 | C19 | C24 | H9 | 64.1° | 60.0° |
| C2 | N25 | C19 | C18 | 61.8° | 179.3° |
| N25 | C2 | C1 | C3 | 179.7° | 179.7° |
| N25 | C2 | C1 | C6 | 179.7° | 179.9° |
| N25 | C2 | C3 | F13 | 0.7° | 0.0° |
| N25 | C2 | C3 | C4 | 179.3° | 179.7° |
| C23 | C22 | C17 | C16 | 62.3° | 60.0° |
| C23 | C22 | C17 | H14 | 120.1° | 120.0° |
| C23 | C22 | C17 | H15 | 120.0° | 120.0° |
| C23 | C22 | C17 | C18 | 57.8° | 60.0° |
| C22 | C23 | C24 | H8 | 178.9° | 60.0° |
| C22 | C23 | C24 | H9 | 59.0° | 180.0° |
| C22 | C23 | C21 | H11 | 177.7° | 60.0° |
| C22 | C23 | C21 | H12 | 57.7° | 180.0° |
| C23 | C22 | H14 | H15 | 119.8° | 120.0° |
| C23 | C22 | C17 | H16 | 178.5° | 180.0° |
| C19 | C18 | C17 | C16 | 56.4° | 60.0° |
| C19 | C18 | C17 | C22 | 61.1° | 60.0° |
| C19 | C18 | C17 | H4 | 120.3° | 120.0° |
| C19 | C18 | C17 | H5 | 120.3° | 120.0° |
| C18 | C19 | N25 | H3 | 60.1° | 56.6° |
| C19 | C18 | H4 | H5 | 119.3° | 120.0° |
| C18 | C19 | C20 | H6 | 64.4° | 180.0° |
| C18 | C19 | C20 | H7 | 176.4° | 60.0° |
| C18 | C19 | C24 | H8 | 178.8° | 60.0° |
| C18 | C19 | C24 | H9 | 58.9° | 180.0° |
| C19 | C18 | C17 | H16 | 178.0° | 180.0° |
| C16 | C17 | C22 | C18 | 120.2° | 120.0° |
| C16 | C17 | C22 | H16 | 119.2° | 120.0° |
| C16 | C17 | C18 | H16 | 121.7° | 120.0° |
| C16 | C17 | C18 | H4 | 63.9° | 60.0° |
| C16 | C17 | C18 | H5 | 176.6° | 180.0° |
| C17 | C16 | C15 | H13 | 178.6° | 180.0° |
| C16 | C17 | C22 | H14 | 177.6° | 180.0° |
| C16 | C17 | C22 | H15 | 57.7° | 60.0° |
| C17 | C16 | H17 | H18 | 119.5° | 120.0° |
| C2 | C1 | C6 | F12 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.1° |
| C1 | C2 | C3 | F13 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.6° |
| C1 | C2 | N25 | H3 | 155.9° | 145.6° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C1 | C6 | F12 | C5 | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 4.5° | 0.1° |
| C1 | C6 | C5 | S7 | 178.8° | 179.9° |
| C2 | C3 | F13 | C4 | 178.7° | 179.7° |
| C2 | C3 | C4 | C5 | 3.9° | 0.6° |
| C2 | C3 | C4 | F14 | 179.5° | 179.7° |
| C3 | C2 | N25 | H3 | 24.5° | 34.2° |
| C22 | C17 | C18 | H16 | 120.8° | 120.0° |
| C22 | C17 | C18 | H4 | 178.6° | 180.0° |
| C22 | C17 | C18 | H5 | 59.2° | 60.0° |
| C17 | C22 | C23 | H10 | 178.1° | 180.0° |
| C17 | C22 | H14 | H15 | 119.8° | 120.0° |
| C22 | C17 | C16 | H17 | 59.3° | 60.0° |
| C22 | C17 | C16 | H18 | 178.9° | 180.0° |
| C17 | C18 | H4 | H5 | 119.2° | 120.0° |
| C18 | C17 | C22 | H14 | 62.2° | 60.0° |
| C18 | C17 | C22 | H15 | 177.9° | 180.0° |
| C18 | C17 | C16 | H17 | 178.1° | 180.0° |
| C18 | C17 | C16 | H18 | 62.2° | 60.0° |
| F12 | C6 | C5 | C4 | 176.9° | 180.0° |
| F12 | C6 | C5 | S7 | 2.6° | 0.0° |
| C6 | C5 | C4 | C3 | 5.4° | 0.3° |
| C6 | C5 | C4 | S7 | 174.6° | 180.0° |
| C6 | C5 | C4 | F14 | 178.9° | 180.0° |
| C6 | C5 | S7 | N10 | 5.6° | 90.0° |
| C6 | C5 | S7 | O8 | 130.8° | 23.5° |
| C6 | C5 | S7 | O9 | 112.9° | 156.5° |
| F13 | C3 | C4 | C5 | 177.5° | 179.7° |
| F13 | C3 | C4 | F14 | 1.9° | 0.0° |
| C3 | C4 | C5 | F14 | 175.7° | 179.7° |
| C3 | C4 | C5 | S7 | 180.0° | 179.7° |
| C4 | C5 | S7 | N10 | 168.6° | 90.0° |
| C4 | C5 | S7 | O8 | 43.5° | 156.4° |
| C4 | C5 | S7 | O9 | 72.8° | 23.5° |
| S7 | C5 | C4 | F14 | 4.3° | 0.0° |
| C5 | S7 | N10 | O8 | 116.2° | 113.6° |
| C5 | S7 | N10 | O9 | 122.2° | 113.5° |
| C5 | S7 | O8 | O9 | 121.7° | 122.9° |
| C5 | S7 | N10 | H1 | 180.0° | 0.0° |
| C5 | S7 | N10 | H2 | 60.0° | 180.0° |
| N10 | S7 | O8 | O9 | 123.1° | 122.9° |
| S7 | N10 | H1 | H2 | 120.0° | 180.0° |
| O8 | S7 | N10 | H1 | 63.8° | 113.5° |
| O8 | S7 | N10 | H2 | 56.2° | 66.5° |
| O9 | S7 | N10 | H1 | 57.8° | 113.6° |
| O9 | S7 | N10 | H2 | 177.9° | 66.5° |
| H4 | C18 | C17 | H16 | 57.8° | 60.0° |
| H5 | C18 | C17 | H16 | 61.7° | 60.1° |
| H6 | C20 | C15 | H13 | 58.1° | 60.0° |
| H7 | C20 | C15 | H13 | 61.1° | 59.9° |
| H8 | C24 | C23 | H10 | 59.2° | 60.0° |
| H9 | C24 | C23 | H10 | 60.7° | 60.0° |
| H10 | C23 | C21 | H11 | 59.4° | 60.0° |
| H10 | C23 | C21 | H12 | 60.6° | 60.0° |
| H10 | C23 | C22 | H14 | 58.1° | 60.0° |
| H10 | C23 | C22 | H15 | 61.8° | 60.1° |
| H11 | C21 | C15 | H13 | 58.6° | 60.0° |
| H12 | C21 | C15 | H13 | 61.4° | 60.0° |
| H13 | C15 | C16 | H17 | 61.3° | 60.0° |
| H13 | C15 | C16 | H18 | 58.3° | 60.0° |
| H14 | C22 | C17 | H16 | 58.4° | 60.0° |
| H15 | C22 | C17 | H16 | 61.5° | 60.0° |
| H16 | C17 | C16 | H17 | 60.1° | 60.0° |
| H16 | C17 | C16 | H18 | 59.5° | 59.9° |
