V13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| C17 | O18 | sing | 1.43Å | 1.39Å | |
| F11 | C6 | sing | 1.35Å | 1.34Å | |
| O20 | S15 | doub | 1.42Å | 1.51Å | |
| C16 | S15 | sing | 1.81Å | 1.80Å | |
| S15 | C1 | sing | 1.76Å | 1.84Å | |
| S15 | O19 | doub | 1.42Å | 1.52Å | |
| F12 | C5 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | F14 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.78Å | |
| O8 | S7 | doub | 1.42Å | 1.50Å | |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| C3 | F13 | sing | 1.35Å | 1.31Å | |
| S7 | N10 | sing | 1.66Å | 1.72Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| O18 | H5 | sing | 0.97Å | 0.95Å | |
| N10 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | O18 | 105.7° | 109.5° |
| C17 | C16 | S15 | 103.0° | 109.5° |
| C17 | C16 | H1 | 111.1° | 109.5° |
| C17 | C16 | H2 | 111.1° | 109.5° |
| C16 | C17 | H3 | 110.4° | 109.4° |
| C16 | C17 | H4 | 110.4° | 109.5° |
| O18 | C17 | H3 | 110.4° | 109.5° |
| O18 | C17 | H4 | 110.4° | 109.5° |
| C17 | O18 | H5 | 109.5° | 114.0° |
| F11 | C6 | C5 | 117.1° | 120.0° |
| F11 | C6 | C1 | 121.0° | 120.0° |
| O20 | S15 | C16 | 109.9° | 110.6° |
| O20 | S15 | C1 | 103.0° | 104.3° |
| O20 | S15 | O19 | 98.8° | 121.0° |
| C16 | S15 | C1 | 123.3° | 104.5° |
| C16 | S15 | O19 | 108.1° | 110.5° |
| S15 | C16 | H1 | 111.1° | 109.4° |
| S15 | C16 | H2 | 111.0° | 109.5° |
| C1 | S15 | O19 | 110.9° | 104.3° |
| S15 | C1 | C6 | 122.1° | 120.0° |
| S15 | C1 | C2 | 120.3° | 120.0° |
| F12 | C5 | C6 | 120.7° | 120.0° |
| F12 | C5 | C4 | 120.3° | 120.0° |
| C5 | C6 | C1 | 121.9° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C6 | C1 | C2 | 117.4° | 120.0° |
| C5 | C4 | C3 | 119.0° | 120.0° |
| C5 | C4 | S7 | 116.4° | 120.0° |
| C1 | C2 | F14 | 120.2° | 120.0° |
| C1 | C2 | C3 | 122.2° | 120.0° |
| F14 | C2 | C3 | 117.6° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C2 | C3 | F13 | 114.8° | 120.0° |
| C3 | C4 | S7 | 124.6° | 120.0° |
| C4 | C3 | F13 | 124.6° | 119.9° |
| C4 | S7 | O8 | 111.4° | 106.4° |
| C4 | S7 | O9 | 100.6° | 106.4° |
| C4 | S7 | N10 | 114.3° | 107.2° |
| O8 | S7 | O9 | 113.8° | 123.1° |
| O8 | S7 | N10 | 109.9° | 106.5° |
| O9 | S7 | N10 | 106.5° | 106.4° |
| S7 | N10 | H6 | 109.5° | 120.1° |
| S7 | N10 | H7 | 109.5° | 120.0° |
| H1 | C16 | H2 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.4° |
| H6 | N10 | H7 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | O18 | H3 | 119.4° | 120.0° |
| C16 | C17 | O18 | H4 | 119.4° | 120.0° |
| C17 | C16 | S15 | O20 | 93.4° | 68.3° |
| C17 | C16 | S15 | H1 | 118.9° | 120.0° |
| C17 | C16 | S15 | H2 | 119.0° | 120.0° |
| C17 | C16 | S15 | C1 | 28.1° | 180.0° |
| C17 | C16 | S15 | O19 | 159.8° | 68.4° |
| C17 | C16 | H1 | H2 | 123.0° | 120.0° |
| C16 | C17 | H3 | H4 | 121.7° | 119.9° |
| C16 | C17 | O18 | H5 | 180.0° | 179.9° |
| O18 | C17 | C16 | S15 | 82.8° | 180.0° |
| O18 | C17 | C16 | H1 | 158.3° | 60.0° |
| O18 | C17 | C16 | H2 | 36.2° | 59.9° |
| O18 | C17 | H3 | H4 | 121.8° | 120.0° |
| F11 | C6 | C1 | S15 | 3.2° | 0.1° |
| F11 | C6 | C5 | F12 | 1.4° | 0.0° |
| F11 | C6 | C5 | C1 | 178.1° | 179.9° |
| F11 | C6 | C5 | C4 | 179.8° | 180.0° |
| F11 | C6 | C1 | C2 | 178.1° | 179.7° |
| O20 | S15 | C16 | C1 | 121.5° | 111.7° |
| O20 | S15 | C16 | O19 | 106.8° | 136.7° |
| O20 | S15 | C1 | O19 | 104.8° | 127.8° |
| O20 | S15 | C1 | C6 | 40.8° | 154.1° |
| O20 | S15 | C1 | C2 | 144.5° | 26.1° |
| O20 | S15 | C16 | H1 | 25.5° | 51.7° |
| O20 | S15 | C16 | H2 | 147.6° | 171.6° |
| C16 | S15 | C1 | O19 | 130.5° | 116.1° |
| C16 | S15 | C1 | C6 | 83.9° | 89.7° |
| C16 | S15 | C1 | C2 | 90.8° | 90.0° |
| S15 | C16 | H1 | H2 | 123.0° | 120.0° |
| S15 | C16 | C17 | H3 | 157.8° | 60.0° |
| S15 | C16 | C17 | H4 | 36.7° | 60.0° |
| S15 | C1 | C6 | C5 | 178.7° | 179.9° |
| S15 | C1 | C6 | C2 | 174.8° | 179.8° |
| S15 | C1 | C2 | F14 | 3.0° | 0.0° |
| S15 | C1 | C2 | C3 | 179.6° | 179.7° |
| C1 | S15 | C16 | H1 | 147.0° | 60.0° |
| C1 | S15 | C16 | H2 | 90.9° | 60.0° |
| O19 | S15 | C1 | C6 | 145.6° | 26.3° |
| O19 | S15 | C1 | C2 | 39.7° | 153.9° |
| O19 | S15 | C16 | H1 | 81.3° | 171.6° |
| O19 | S15 | C16 | H2 | 40.8° | 51.6° |
| F12 | C5 | C6 | C4 | 178.4° | 180.0° |
| F12 | C5 | C6 | C1 | 176.7° | 179.9° |
| F12 | C5 | C4 | C3 | 178.3° | 180.0° |
| F12 | C5 | C4 | S7 | 0.6° | 0.0° |
| C5 | C6 | C1 | C2 | 3.8° | 0.2° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | S7 | 178.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C6 | C1 | C2 | F14 | 177.9° | 179.8° |
| C6 | C1 | C2 | C3 | 4.6° | 0.5° |
| C5 | C4 | C3 | C2 | 0.9° | 0.3° |
| C5 | C4 | C3 | S7 | 178.7° | 180.0° |
| C5 | C4 | S7 | O8 | 59.2° | 156.4° |
| C5 | C4 | S7 | O9 | 61.7° | 23.5° |
| C5 | C4 | C3 | F13 | 176.1° | 180.0° |
| C5 | C4 | S7 | N10 | 175.5° | 90.0° |
| C1 | C2 | F14 | C3 | 177.5° | 179.7° |
| C1 | C2 | C3 | C4 | 3.3° | 0.6° |
| C1 | C2 | C3 | F13 | 178.9° | 179.8° |
| F14 | C2 | C3 | C4 | 179.2° | 179.7° |
| F14 | C2 | C3 | F13 | 3.6° | 0.0° |
| C2 | C3 | C4 | F13 | 175.2° | 179.6° |
| C2 | C3 | C4 | S7 | 179.6° | 179.7° |
| C3 | C4 | S7 | O8 | 122.0° | 23.6° |
| C3 | C4 | S7 | O9 | 117.0° | 156.4° |
| C3 | C4 | S7 | N10 | 3.3° | 90.0° |
| C4 | S7 | O8 | O9 | 112.9° | 122.9° |
| C4 | S7 | O8 | N10 | 127.7° | 114.1° |
| C4 | S7 | O9 | N10 | 119.5° | 114.1° |
| S7 | C4 | C3 | F13 | 5.2° | 0.0° |
| C4 | S7 | N10 | H6 | 180.0° | 0.0° |
| C4 | S7 | N10 | H7 | 60.0° | 180.0° |
| O8 | S7 | O9 | N10 | 121.3° | 123.0° |
| O8 | S7 | N10 | H6 | 53.9° | 113.5° |
| O8 | S7 | N10 | H7 | 173.9° | 66.5° |
| O9 | S7 | N10 | H6 | 69.9° | 113.5° |
| O9 | S7 | N10 | H7 | 50.2° | 66.5° |
| S7 | N10 | H6 | H7 | 120.0° | 180.0° |
| H1 | C16 | C17 | H3 | 38.9° | 179.9° |
| H1 | C16 | C17 | H4 | 82.3° | 60.0° |
| H2 | C16 | C17 | H3 | 83.2° | 60.1° |
| H2 | C16 | C17 | H4 | 155.6° | 180.0° |
| H3 | C17 | O18 | H5 | 60.6° | 60.1° |
| H4 | C17 | O18 | H5 | 60.6° | 59.9° |
