RAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | sing | 1.47Å | 1.41Å | |
| F17 | C7 | sing | 1.35Å | 1.33Å | |
| S12 | C8 | sing | 1.76Å | 1.75Å | |
| S12 | C13 | sing | 1.81Å | 1.80Å | |
| F18 | C6 | sing | 1.35Å | 1.32Å | |
| N1 | S2 | sing | 1.66Å | 1.60Å | |
| C7 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.35Å | Aromatic |
| N15 | C14 | sing | 1.47Å | 1.39Å | |
| C6 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | F16 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | S2 | sing | 1.76Å | 1.76Å | |
| C10 | F19 | sing | 1.35Å | 1.34Å | |
| S2 | O3 | doub | 1.42Å | 1.48Å | |
| S2 | O4 | doub | 1.42Å | 1.41Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| N15 | H9 | sing | 1.01Å | 1.00Å | |
| N15 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | S2 | 119.8° | 120.0° |
| N1 | C5 | H1 | 109.5° | 109.4° |
| N1 | C5 | H2 | 109.5° | 109.5° |
| N1 | C5 | H3 | 109.4° | 109.5° |
| C5 | N1 | H6 | 106.8° | 120.0° |
| F17 | C7 | C6 | 119.3° | 120.0° |
| F17 | C7 | C8 | 119.3° | 120.1° |
| C8 | S12 | C13 | 101.5° | 103.0° |
| S12 | C8 | C7 | 120.8° | 120.1° |
| S12 | C8 | C9 | 122.4° | 120.0° |
| S12 | C13 | C14 | 122.2° | 109.5° |
| S12 | C13 | H7 | 106.2° | 109.5° |
| S12 | C13 | H8 | 106.2° | 109.4° |
| F18 | C6 | C7 | 115.6° | 120.0° |
| F18 | C6 | C11 | 118.8° | 120.0° |
| N1 | S2 | C11 | 109.8° | 107.3° |
| N1 | S2 | O3 | 110.7° | 106.4° |
| N1 | S2 | O4 | 107.1° | 106.4° |
| S2 | N1 | H6 | 106.8° | 120.0° |
| C6 | C7 | C8 | 121.3° | 119.9° |
| C7 | C6 | C11 | 125.6° | 120.0° |
| C7 | C8 | C9 | 116.4° | 119.9° |
| N15 | C14 | C13 | 109.3° | 109.5° |
| N15 | C14 | H4 | 109.5° | 109.5° |
| N15 | C14 | H5 | 109.5° | 109.5° |
| C14 | N15 | H9 | 109.5° | 111.0° |
| C14 | N15 | H10 | 109.5° | 111.0° |
| C6 | C11 | C10 | 113.0° | 120.2° |
| C6 | C11 | S2 | 122.6° | 119.9° |
| C8 | C9 | F16 | 121.7° | 120.0° |
| C8 | C9 | C10 | 121.3° | 119.9° |
| F16 | C9 | C10 | 117.0° | 120.0° |
| C9 | C10 | C11 | 122.3° | 120.1° |
| C9 | C10 | F19 | 116.4° | 120.0° |
| C10 | C11 | S2 | 124.2° | 120.0° |
| C11 | C10 | F19 | 121.3° | 119.9° |
| C11 | S2 | O3 | 103.3° | 106.4° |
| C11 | S2 | O4 | 107.3° | 106.4° |
| O3 | S2 | O4 | 118.4° | 123.1° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C14 | C13 | H7 | 106.2° | 109.5° |
| C14 | C13 | H8 | 106.2° | 109.5° |
| H1 | C5 | H2 | 109.4° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H9 | N15 | H10 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | S2 | H6 | 121.5° | 179.9° |
| C5 | N1 | S2 | C11 | 84.9° | 64.9° |
| C5 | N1 | S2 | O3 | 28.5° | 48.6° |
| C5 | N1 | S2 | O4 | 158.9° | 178.5° |
| N1 | C5 | H1 | H2 | 120.0° | 120.0° |
| N1 | C5 | H1 | H3 | 120.0° | 120.0° |
| N1 | C5 | H2 | H3 | 120.0° | 120.0° |
| F17 | C7 | C8 | S12 | 6.3° | 0.3° |
| F17 | C7 | C6 | F18 | 3.4° | 0.0° |
| F17 | C7 | C6 | C8 | 179.8° | 180.0° |
| F17 | C7 | C6 | C11 | 177.1° | 180.0° |
| F17 | C7 | C8 | C9 | 178.7° | 180.0° |
| S12 | C8 | C7 | C6 | 173.9° | 179.7° |
| S12 | C8 | C7 | C9 | 172.4° | 179.7° |
| S12 | C8 | C9 | F16 | 4.0° | 0.3° |
| S12 | C8 | C9 | C10 | 175.8° | 179.7° |
| C8 | S12 | C13 | C14 | 175.9° | 180.0° |
| C8 | S12 | C13 | H7 | 54.2° | 59.9° |
| C8 | S12 | C13 | H8 | 62.3° | 60.0° |
| C13 | S12 | C8 | C7 | 135.3° | 90.3° |
| S12 | C13 | C14 | N15 | 7.2° | 180.0° |
| C13 | S12 | C8 | C9 | 52.8° | 90.0° |
| S12 | C13 | C14 | H7 | 121.8° | 120.0° |
| S12 | C13 | C14 | H8 | 121.8° | 120.0° |
| S12 | C13 | C14 | H4 | 112.8° | 60.0° |
| S12 | C13 | C14 | H5 | 127.2° | 60.0° |
| S12 | C13 | H7 | H8 | 114.2° | 120.0° |
| F18 | C6 | C7 | C11 | 179.6° | 180.0° |
| F18 | C6 | C7 | C8 | 176.8° | 180.0° |
| F18 | C6 | C11 | C10 | 175.0° | 180.0° |
| F18 | C6 | C11 | S2 | 0.2° | 0.0° |
| N1 | S2 | C11 | C6 | 67.9° | 90.0° |
| N1 | S2 | C11 | C10 | 106.7° | 90.0° |
| N1 | S2 | C11 | O3 | 118.1° | 113.6° |
| N1 | S2 | C11 | O4 | 116.1° | 113.6° |
| N1 | S2 | O3 | O4 | 124.2° | 122.9° |
| S2 | N1 | C5 | H1 | 180.0° | 60.0° |
| S2 | N1 | C5 | H2 | 60.0° | 180.0° |
| S2 | N1 | C5 | H3 | 60.0° | 59.9° |
| C6 | C7 | C8 | C9 | 1.5° | 0.0° |
| C7 | C6 | C11 | C10 | 4.5° | 0.0° |
| C7 | C6 | C11 | S2 | 179.7° | 180.0° |
| C8 | C7 | C6 | C11 | 2.7° | 0.0° |
| C7 | C8 | C9 | F16 | 176.2° | 180.0° |
| C7 | C8 | C9 | C10 | 3.6° | 0.0° |
| N15 | C14 | C13 | H4 | 120.0° | 120.1° |
| N15 | C14 | C13 | H5 | 120.0° | 120.0° |
| N15 | C14 | H4 | H5 | 120.1° | 120.0° |
| N15 | C14 | C13 | H7 | 114.6° | 60.0° |
| N15 | C14 | C13 | H8 | 129.0° | 60.0° |
| C14 | N15 | H9 | H10 | 120.0° | 124.1° |
| C6 | C11 | C10 | C9 | 2.3° | 0.0° |
| C6 | C11 | C10 | S2 | 175.1° | 180.0° |
| C6 | C11 | C10 | F19 | 176.2° | 180.0° |
| C6 | C11 | S2 | O3 | 50.1° | 156.5° |
| C6 | C11 | S2 | O4 | 176.0° | 23.6° |
| C8 | C9 | F16 | C10 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 1.6° | 0.0° |
| C8 | C9 | C10 | F19 | 179.8° | 180.0° |
| F16 | C9 | C10 | C11 | 178.2° | 180.0° |
| F16 | C9 | C10 | F19 | 0.4° | 0.0° |
| C9 | C10 | C11 | F19 | 178.5° | 180.0° |
| C9 | C10 | C11 | S2 | 177.4° | 180.0° |
| C10 | C11 | S2 | O3 | 135.2° | 23.6° |
| C10 | C11 | S2 | O4 | 9.4° | 156.4° |
| S2 | C11 | C10 | F19 | 1.1° | 0.0° |
| C11 | S2 | O3 | O4 | 118.4° | 122.9° |
| C11 | S2 | N1 | H6 | 153.7° | 115.0° |
| O3 | S2 | N1 | H6 | 93.0° | 131.5° |
| O4 | S2 | N1 | H6 | 37.4° | 1.4° |
| C13 | C14 | H4 | H5 | 120.0° | 120.0° |
| C14 | C13 | H7 | H8 | 114.3° | 120.0° |
| C13 | C14 | N15 | H9 | 180.0° | 56.0° |
| C13 | C14 | N15 | H10 | 60.0° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H1 | C5 | N1 | H6 | 58.5° | 120.0° |
| H2 | C5 | N1 | H6 | 61.5° | 0.0° |
| H3 | C5 | N1 | H6 | 178.5° | 120.0° |
| H4 | C14 | C13 | H7 | 125.4° | 60.1° |
| H4 | C14 | C13 | H8 | 9.0° | 179.9° |
| H4 | C14 | N15 | H9 | 60.0° | 64.0° |
| H4 | C14 | N15 | H10 | 60.0° | 60.0° |
| H5 | C14 | C13 | H7 | 5.4° | 180.0° |
| H5 | C14 | C13 | H8 | 111.1° | 60.0° |
| H5 | C14 | N15 | H9 | 60.0° | 176.0° |
| H5 | C14 | N15 | H10 | 180.0° | 59.9° |
