RS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C13 | sing | 1.35Å | 1.36Å | |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | C17 | sing | 1.51Å | 1.51Å | |
| N | C3 | sing | 1.35Å | 1.34Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N1 | C23 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.47Å | |
| C23 | O2 | doub | 1.22Å | 1.22Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | CL | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C13 | C12 | 118.5° | 119.5° |
| F | C13 | C14 | 118.0° | 119.4° |
| C13 | C12 | C11 | 118.6° | 119.6° |
| C12 | C13 | C14 | 123.5° | 121.0° |
| C13 | C12 | H21 | 120.7° | 120.2° |
| C12 | C11 | C10 | 123.1° | 122.0° |
| C12 | C11 | C16 | 119.3° | 119.3° |
| C11 | C12 | H21 | 120.7° | 120.2° |
| C13 | C14 | C15 | 119.2° | 120.9° |
| C13 | C14 | H20 | 120.4° | 119.5° |
| C11 | C10 | N3 | 124.3° | 120.2° |
| C10 | C11 | C16 | 117.6° | 118.7° |
| C11 | C10 | H6 | 117.8° | 119.9° |
| C10 | N3 | C9 | 117.5° | 122.9° |
| N3 | C10 | H6 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.3° | 119.7° |
| C11 | C16 | C8 | 118.1° | 118.2° |
| C14 | C15 | C16 | 121.1° | 119.5° |
| C14 | C15 | H7 | 119.4° | 120.2° |
| C15 | C14 | H20 | 120.4° | 119.5° |
| N3 | C9 | C8 | 125.0° | 121.5° |
| N3 | C9 | H22 | 117.5° | 119.2° |
| C15 | C16 | C8 | 123.6° | 122.2° |
| C16 | C15 | H7 | 119.5° | 120.2° |
| C16 | C8 | C9 | 117.4° | 118.5° |
| C16 | C8 | N2 | 118.1° | 120.8° |
| C9 | C8 | N2 | 124.2° | 120.7° |
| C8 | C9 | H22 | 117.5° | 119.2° |
| C8 | N2 | C7 | 127.5° | 120.0° |
| C8 | N2 | H19 | 116.2° | 120.0° |
| N2 | C7 | C6 | 114.6° | 120.0° |
| N2 | C7 | O1 | 123.1° | 120.0° |
| C7 | N2 | H19 | 116.2° | 120.0° |
| C6 | C7 | O1 | 122.2° | 119.9° |
| C7 | C6 | C5 | 110.0° | 109.4° |
| C7 | C6 | C17 | 109.1° | 109.3° |
| C7 | C6 | H5 | 109.2° | 109.3° |
| C6 | C5 | N1 | 111.0° | 111.1° |
| C5 | C6 | C17 | 109.7° | 109.9° |
| C6 | C5 | H3 | 109.1° | 109.1° |
| C6 | C5 | H4 | 109.1° | 109.1° |
| C5 | C6 | H5 | 109.3° | 109.4° |
| C5 | N1 | C4 | 114.4° | 119.4° |
| C5 | N1 | C23 | 121.9° | 121.2° |
| N1 | C5 | H3 | 109.0° | 109.2° |
| N1 | C5 | H4 | 109.1° | 109.2° |
| C6 | C17 | C18 | 120.3° | 120.9° |
| C6 | C17 | C22 | 120.5° | 119.2° |
| C17 | C6 | H5 | 109.5° | 109.4° |
| C3 | N | C1 | 123.9° | 120.0° |
| N | C3 | C4 | 115.7° | 120.0° |
| N | C3 | O | 123.2° | 119.9° |
| C3 | N | H10 | 118.0° | 120.0° |
| N | C1 | C | 110.9° | 109.5° |
| N | C1 | C2 | 112.0° | 109.5° |
| C1 | N | H10 | 118.1° | 120.0° |
| N | C1 | H11 | 107.5° | 109.5° |
| C4 | C3 | O | 121.0° | 120.0° |
| C3 | C4 | N1 | 117.5° | 109.5° |
| C3 | C4 | H1 | 107.4° | 109.5° |
| C3 | C4 | H2 | 107.4° | 109.5° |
| C4 | N1 | C23 | 119.5° | 119.4° |
| N1 | C4 | H1 | 107.4° | 109.4° |
| N1 | C4 | H2 | 107.4° | 109.5° |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | H11 | 107.0° | 109.4° |
| C1 | C | H15 | 109.5° | 109.4° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.4° | 109.5° |
| N1 | C23 | C22 | 116.8° | 119.1° |
| N1 | C23 | O2 | 121.8° | 120.4° |
| C2 | C1 | H11 | 106.9° | 109.5° |
| C1 | C2 | H12 | 109.5° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.4° |
| C18 | C17 | C22 | 119.1° | 119.9° |
| C17 | C18 | C19 | 119.7° | 119.9° |
| C17 | C18 | H18 | 120.2° | 120.1° |
| C17 | C22 | C23 | 120.8° | 118.8° |
| C17 | C22 | C21 | 120.0° | 120.0° |
| C18 | C19 | CL | 119.1° | 119.8° |
| C18 | C19 | C20 | 121.6° | 120.4° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C22 | C23 | O2 | 121.4° | 120.5° |
| C23 | C22 | C21 | 119.3° | 121.1° |
| C22 | C21 | C20 | 120.4° | 119.6° |
| C22 | C21 | H9 | 119.8° | 120.2° |
| CL | C19 | C20 | 119.3° | 119.8° |
| C19 | C20 | C21 | 119.1° | 120.2° |
| C19 | C20 | H8 | 120.5° | 119.9° |
| C21 | C20 | H8 | 120.4° | 120.0° |
| C20 | C21 | H9 | 119.8° | 120.2° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.1° |
| H12 | C2 | H13 | 109.4° | 109.4° |
| H12 | C2 | H14 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C13 | C12 | C14 | 179.4° | 180.0° |
| F | C13 | C12 | C11 | 179.1° | 180.0° |
| F | C13 | C14 | C15 | 179.8° | 180.0° |
| F | C13 | C14 | H20 | 0.2° | 0.0° |
| F | C13 | C12 | H21 | 0.8° | 0.0° |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 177.4° | 180.0° |
| C13 | C12 | C11 | C16 | 1.6° | 0.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H20 | 179.2° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C16 | 179.0° | 180.0° |
| C12 | C11 | C10 | N3 | 179.3° | 180.0° |
| C12 | C11 | C16 | C15 | 1.8° | 0.1° |
| C12 | C11 | C16 | C8 | 179.0° | 180.0° |
| C12 | C11 | C10 | H6 | 0.7° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H7 | 179.6° | 180.0° |
| C14 | C13 | C12 | H21 | 179.8° | 179.9° |
| C11 | C10 | N3 | H6 | 180.0° | 179.9° |
| C11 | C10 | N3 | C9 | 0.9° | 0.0° |
| C10 | C11 | C16 | C15 | 177.2° | 180.0° |
| C10 | C11 | C16 | C8 | 1.9° | 0.0° |
| C10 | C11 | C12 | H21 | 2.6° | 0.0° |
| N3 | C10 | C11 | C16 | 0.3° | 0.0° |
| C10 | N3 | C9 | C8 | 0.4° | 0.0° |
| C10 | N3 | C9 | H22 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 0.8° | 0.1° |
| C11 | C16 | C15 | C8 | 179.0° | 180.0° |
| C11 | C16 | C8 | C9 | 2.4° | 0.0° |
| C11 | C16 | C8 | N2 | 172.3° | 180.0° |
| C16 | C11 | C10 | H6 | 179.7° | 179.9° |
| C11 | C16 | C15 | H7 | 179.1° | 179.9° |
| C16 | C11 | C12 | H21 | 178.5° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 179.9° | 180.0° |
| N3 | C9 | C8 | C16 | 1.2° | 0.0° |
| N3 | C9 | C8 | H22 | 180.0° | 180.0° |
| N3 | C9 | C8 | N2 | 173.1° | 180.0° |
| C9 | N3 | C10 | H6 | 179.1° | 179.9° |
| C15 | C16 | C8 | C9 | 176.7° | 180.0° |
| C15 | C16 | C8 | N2 | 8.6° | 0.0° |
| C16 | C15 | C14 | H20 | 179.5° | 180.0° |
| C16 | C8 | C9 | N2 | 174.4° | 180.0° |
| C16 | C8 | N2 | C7 | 90.5° | 145.5° |
| C8 | C16 | C15 | H7 | 0.1° | 0.0° |
| C16 | C8 | N2 | H19 | 89.4° | 34.5° |
| C16 | C8 | C9 | H22 | 178.8° | 180.0° |
| C9 | C8 | N2 | C7 | 83.8° | 34.5° |
| C9 | C8 | N2 | H19 | 96.2° | 145.5° |
| C8 | N2 | C7 | H19 | 180.0° | 180.0° |
| C8 | N2 | C7 | C6 | 177.8° | 175.6° |
| C8 | N2 | C7 | O1 | 0.2° | 4.3° |
| N2 | C8 | C9 | H22 | 6.9° | 0.0° |
| N2 | C7 | C6 | O1 | 178.0° | 179.9° |
| N2 | C7 | C6 | C5 | 86.8° | 174.6° |
| N2 | C7 | C6 | C17 | 152.8° | 65.0° |
| N2 | C7 | C6 | H5 | 33.1° | 54.8° |
| C7 | C6 | C5 | C17 | 120.1° | 120.1° |
| C7 | C6 | C5 | H5 | 119.9° | 119.8° |
| C7 | C6 | C5 | N1 | 71.7° | 69.0° |
| C7 | C6 | C17 | H5 | 119.5° | 119.7° |
| C7 | C6 | C17 | C18 | 88.8° | 93.8° |
| C7 | C6 | C17 | C22 | 88.8° | 86.1° |
| C7 | C6 | C5 | H3 | 48.5° | 170.6° |
| C7 | C6 | C5 | H4 | 168.1° | 51.5° |
| C6 | C7 | N2 | H19 | 2.2° | 4.4° |
| O1 | C7 | C6 | C5 | 91.2° | 5.3° |
| O1 | C7 | C6 | C17 | 29.3° | 115.1° |
| O1 | C7 | C6 | H5 | 148.9° | 125.1° |
| O1 | C7 | N2 | H19 | 179.9° | 175.7° |
| C6 | C5 | N1 | H3 | 120.2° | 120.4° |
| C6 | C5 | N1 | H4 | 120.2° | 120.4° |
| C5 | C6 | C17 | H5 | 119.9° | 120.2° |
| C6 | C5 | N1 | C4 | 158.0° | 142.0° |
| C6 | C5 | N1 | C23 | 45.1° | 37.7° |
| C5 | C6 | C17 | C18 | 150.6° | 146.0° |
| C5 | C6 | C17 | C22 | 31.9° | 34.0° |
| C6 | C5 | H3 | H4 | 119.3° | 119.1° |
| N1 | C5 | C6 | C17 | 48.4° | 51.1° |
| C5 | N1 | C4 | C3 | 111.2° | 85.3° |
| C5 | N1 | C4 | C23 | 157.5° | 179.8° |
| C5 | N1 | C23 | C22 | 18.4° | 2.8° |
| C5 | N1 | C23 | O2 | 164.2° | 177.5° |
| C5 | N1 | C4 | H1 | 127.6° | 154.7° |
| C5 | N1 | C4 | H2 | 10.0° | 34.7° |
| N1 | C5 | H3 | H4 | 119.3° | 119.3° |
| N1 | C5 | C6 | H5 | 168.4° | 171.3° |
| C6 | C17 | C18 | C22 | 177.6° | 180.0° |
| C6 | C17 | C18 | C19 | 174.7° | 179.9° |
| C6 | C17 | C22 | C23 | 6.1° | 0.1° |
| C6 | C17 | C22 | C21 | 173.6° | 180.0° |
| C17 | C6 | C5 | H3 | 168.6° | 69.3° |
| C17 | C6 | C5 | H4 | 71.8° | 171.6° |
| C6 | C17 | C18 | H18 | 5.3° | 0.0° |
| C3 | N | C1 | H10 | 180.0° | 179.9° |
| N | C3 | C4 | O | 177.0° | 179.9° |
| N | C3 | C4 | N1 | 25.9° | 174.9° |
| C3 | N | C1 | C | 82.4° | 85.0° |
| C3 | N | C1 | C2 | 43.9° | 155.0° |
| N | C3 | C4 | H1 | 147.1° | 65.1° |
| N | C3 | C4 | H2 | 95.3° | 54.9° |
| C3 | N | C1 | H11 | 161.0° | 34.9° |
| C1 | N | C3 | C4 | 127.2° | 180.0° |
| C1 | N | C3 | O | 55.9° | 0.1° |
| N | C1 | C | C2 | 126.1° | 120.0° |
| N | C1 | C | H11 | 116.9° | 120.0° |
| N | C1 | C2 | H11 | 117.5° | 120.0° |
| N | C1 | C2 | H12 | 180.0° | 60.0° |
| N | C1 | C2 | H13 | 60.0° | 179.9° |
| N | C1 | C2 | H14 | 60.0° | 60.0° |
| N | C1 | C | H15 | 180.0° | 60.0° |
| N | C1 | C | H16 | 60.0° | 59.9° |
| N | C1 | C | H17 | 60.0° | 180.0° |
| C3 | C4 | N1 | H1 | 121.2° | 120.0° |
| C3 | C4 | N1 | H2 | 121.2° | 120.1° |
| C3 | C4 | N1 | C23 | 91.3° | 94.9° |
| C3 | C4 | H1 | H2 | 116.3° | 120.0° |
| C4 | C3 | N | H10 | 52.7° | 0.1° |
| O | C3 | C4 | N1 | 157.2° | 5.0° |
| O | C3 | C4 | H1 | 36.0° | 115.0° |
| O | C3 | C4 | H2 | 81.7° | 125.0° |
| O | C3 | N | H10 | 124.1° | 180.0° |
| C4 | N1 | C23 | C22 | 174.1° | 177.0° |
| C4 | N1 | C23 | O2 | 8.4° | 2.7° |
| N1 | C4 | H1 | H2 | 116.3° | 120.0° |
| C4 | N1 | C5 | H3 | 37.7° | 97.6° |
| C4 | N1 | C5 | H4 | 81.8° | 21.6° |
| C | C1 | C2 | H11 | 117.0° | 120.0° |
| C | C1 | N | H10 | 97.6° | 95.1° |
| C | C1 | C2 | H12 | 54.5° | 60.0° |
| C | C1 | C2 | H13 | 65.5° | 59.9° |
| C | C1 | C2 | H14 | 174.5° | 180.0° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 120.1° |
| N1 | C23 | C22 | C17 | 2.6° | 17.6° |
| N1 | C23 | C22 | O2 | 177.5° | 179.7° |
| N1 | C23 | C22 | C21 | 177.6° | 162.3° |
| C23 | N1 | C4 | H1 | 29.9° | 25.1° |
| C23 | N1 | C4 | H2 | 147.6° | 145.0° |
| C23 | N1 | C5 | H3 | 165.4° | 82.6° |
| C23 | N1 | C5 | H4 | 75.1° | 158.2° |
| C2 | C1 | N | H10 | 136.1° | 24.9° |
| C1 | C2 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H12 | H14 | 120.1° | 120.0° |
| C1 | C2 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | C | H15 | 53.9° | 60.0° |
| C2 | C1 | C | H16 | 173.9° | 179.9° |
| C2 | C1 | C | H17 | 66.1° | 59.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C22 | C23 | 176.3° | 179.9° |
| C18 | C17 | C22 | C21 | 4.0° | 0.0° |
| C17 | C18 | C19 | CL | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C6 | H5 | 30.7° | 25.9° |
| C22 | C17 | C18 | C19 | 3.0° | 0.0° |
| C17 | C22 | C23 | C21 | 179.7° | 179.9° |
| C17 | C22 | C23 | O2 | 174.9° | 162.1° |
| C17 | C22 | C21 | C20 | 2.0° | 0.0° |
| C22 | C17 | C6 | H5 | 151.8° | 154.2° |
| C17 | C22 | C21 | H9 | 178.0° | 180.0° |
| C22 | C17 | C18 | H18 | 177.1° | 180.0° |
| C18 | C19 | CL | C20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 2.1° | 0.1° |
| C18 | C19 | C20 | H8 | 177.8° | 180.0° |
| C23 | C22 | C21 | C20 | 178.3° | 179.9° |
| C23 | C22 | C21 | H9 | 1.7° | 0.1° |
| O2 | C23 | C22 | C21 | 4.9° | 18.0° |
| C22 | C21 | C20 | C19 | 1.1° | 0.0° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C22 | C21 | C20 | H8 | 178.9° | 180.0° |
| CL | C19 | C20 | C21 | 177.9° | 180.0° |
| CL | C19 | C20 | H8 | 2.1° | 0.1° |
| CL | C19 | C18 | H18 | 0.1° | 0.1° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C19 | C20 | C21 | H9 | 178.9° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| H3 | C5 | C6 | H5 | 71.4° | 50.9° |
| H4 | C5 | C6 | H5 | 48.2° | 68.2° |
| H7 | C15 | C14 | H20 | 0.5° | 0.0° |
| H8 | C20 | C21 | H9 | 1.1° | 0.1° |
| H10 | N | C1 | H11 | 19.0° | 145.0° |
| H11 | C1 | C2 | H12 | 62.5° | NaN° |
| H11 | C1 | C2 | H13 | 177.5° | 60.0° |
| H11 | C1 | C2 | H14 | 57.5° | 60.0° |
| H11 | C1 | C | H15 | 63.1° | 180.0° |
| H11 | C1 | C | H16 | 56.9° | 60.1° |
| H11 | C1 | C | H17 | 176.9° | 60.1° |
| H12 | C2 | H13 | H14 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
