7T9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C17 | sing | 1.48Å | 1.45Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| C15 | C16 | sing | 1.51Å | 1.48Å | |
| C20 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C16 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | N7 | sing | 1.46Å | 1.48Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | S4 | sing | 1.81Å | 1.78Å | |
| N7 | S4 | sing | 1.66Å | 1.72Å | |
| O5 | S4 | doub | 1.42Å | 1.45Å | |
| O6 | S4 | doub | 1.42Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 122.0° | 119.8° |
| C12 | C11 | C10 | 118.1° | 120.4° |
| C11 | C12 | H12 | 119.0° | 120.1° |
| C12 | C11 | H11 | 121.0° | 119.8° |
| C12 | C13 | C14 | 118.7° | 119.7° |
| C12 | C13 | C17 | 121.5° | 120.1° |
| C13 | C12 | H12 | 119.0° | 120.1° |
| C19 | C18 | C17 | 119.4° | 118.3° |
| C18 | C19 | C20 | 118.6° | 119.3° |
| C19 | C18 | H18 | 120.3° | 120.8° |
| C18 | C19 | H19 | 120.7° | 120.3° |
| C18 | C17 | C23 | 116.7° | 119.0° |
| C18 | C17 | C13 | 122.3° | 120.5° |
| C17 | C18 | H18 | 120.3° | 120.9° |
| C11 | C10 | C15 | 120.4° | 120.0° |
| C11 | C10 | C9 | 128.1° | 130.3° |
| C10 | C11 | H11 | 120.9° | 119.8° |
| C19 | C20 | N22 | 124.2° | 121.0° |
| C19 | C20 | F21 | 118.7° | 119.5° |
| C20 | C19 | H19 | 120.7° | 120.4° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C14 | C13 | C17 | 119.8° | 120.2° |
| C13 | C14 | H14 | 120.4° | 119.9° |
| C14 | C15 | C10 | 121.6° | 120.0° |
| C14 | C15 | C16 | 126.9° | 130.3° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C17 | C23 | N22 | 126.1° | 120.6° |
| C23 | C17 | C13 | 121.0° | 120.5° |
| C17 | C23 | H23 | 117.0° | 119.7° |
| C23 | N22 | C20 | 115.0° | 121.8° |
| N22 | C23 | H23 | 117.0° | 119.6° |
| C15 | C10 | C9 | 111.6° | 109.7° |
| C10 | C15 | C16 | 111.4° | 109.7° |
| C10 | C9 | C8 | 101.5° | 105.2° |
| C10 | C9 | H91C | 112.2° | 110.3° |
| C10 | C9 | H92C | 113.9° | 110.4° |
| C15 | C16 | C8 | 101.9° | 105.2° |
| C15 | C16 | H161 | 112.0° | 110.3° |
| C15 | C16 | H162 | 113.7° | 110.3° |
| N22 | C20 | F21 | 117.0° | 119.5° |
| C9 | C8 | C16 | 106.8° | 102.4° |
| C9 | C8 | N7 | 105.5° | 110.8° |
| C8 | C9 | H91C | 112.2° | 110.3° |
| C8 | C9 | H92C | 113.9° | 110.3° |
| C9 | C8 | H8 | 113.0° | 110.8° |
| C16 | C8 | N7 | 107.3° | 110.8° |
| C8 | C16 | H161 | 112.1° | 110.3° |
| C8 | C16 | H162 | 113.7° | 110.3° |
| C16 | C8 | H8 | 111.4° | 110.8° |
| C8 | N7 | S4 | 119.6° | 120.0° |
| N7 | C8 | H8 | 112.5° | 110.9° |
| C8 | N7 | H7 | 106.2° | 120.0° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C1 | C2 | S4 | 109.6° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C3 | C2 | S4 | 111.1° | 109.5° |
| C3 | C2 | H2 | 108.1° | 109.4° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.4° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C2 | S4 | N7 | 101.0° | 104.4° |
| C2 | S4 | O5 | 106.6° | 110.6° |
| C2 | S4 | O6 | 109.5° | 110.5° |
| S4 | C2 | H2 | 108.4° | 109.5° |
| N7 | S4 | O5 | 108.8° | 104.3° |
| N7 | S4 | O6 | 109.0° | 104.3° |
| S4 | N7 | H7 | 106.2° | 120.0° |
| O5 | S4 | O6 | 120.2° | 121.0° |
| H91C | C9 | H92C | 103.5° | 110.3° |
| H161 | C16 | H162 | 103.8° | 110.4° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.4° |
| H32C | C3 | H33C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | C17 | 178.2° | 179.9° |
| C12 | C11 | C10 | C15 | 0.5° | 0.0° |
| C12 | C11 | C10 | C9 | 179.3° | 180.0° |
| C12 | C13 | C17 | C18 | 136.9° | 0.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C13 | C14 | C17 | 178.6° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C17 | C23 | 44.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C19 | C18 | C17 | C23 | 0.2° | 0.0° |
| C19 | C18 | C17 | C13 | 179.2° | 179.9° |
| C18 | C19 | C20 | N22 | 0.0° | 0.0° |
| C18 | C19 | C20 | F21 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C13 | C14 | 44.5° | 180.0° |
| C18 | C17 | C23 | C13 | 179.1° | 179.9° |
| C18 | C17 | C23 | N22 | 0.4° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C17 | C23 | H23 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 0.7° | 0.0° |
| C11 | C10 | C15 | C9 | 179.9° | 180.0° |
| C11 | C10 | C15 | C16 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 163.9° | 162.8° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| C11 | C10 | C9 | H91C | 43.9° | 78.3° |
| C11 | C10 | C9 | H92C | 73.3° | 43.9° |
| C19 | C20 | N22 | C23 | 0.2° | 0.0° |
| C19 | C20 | N22 | F21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C17 | C23 | 134.5° | 0.1° |
| C13 | C14 | C15 | C10 | 0.4° | 0.0° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.7° |
| C15 | C14 | C13 | C17 | 178.5° | 180.0° |
| C14 | C15 | C10 | C16 | 178.7° | 180.0° |
| C14 | C15 | C10 | C9 | 179.1° | 180.0° |
| C14 | C15 | C16 | C8 | 163.3° | 162.8° |
| C14 | C15 | C16 | H161 | 76.7° | 43.9° |
| C14 | C15 | C16 | H162 | 40.6° | 78.3° |
| C17 | C23 | N22 | H23 | 180.0° | 180.0° |
| C17 | C23 | N22 | C20 | 0.4° | 0.0° |
| C23 | C17 | C18 | H18 | 179.8° | 179.7° |
| N22 | C23 | C17 | C13 | 179.5° | 179.9° |
| C23 | N22 | C20 | F21 | 179.9° | 180.0° |
| C17 | C13 | C12 | H12 | 1.7° | 0.2° |
| C13 | C17 | C18 | H18 | 0.8° | 0.2° |
| C17 | C13 | C14 | H14 | 1.5° | 0.0° |
| C13 | C17 | C23 | H23 | 0.5° | 0.1° |
| C15 | C10 | C9 | C8 | 16.0° | 17.2° |
| C10 | C15 | C16 | C8 | 15.4° | 17.2° |
| C15 | C10 | C11 | H11 | 179.5° | 179.9° |
| C10 | C15 | C14 | H14 | 179.6° | 179.9° |
| C15 | C10 | C9 | H91C | 136.0° | 101.7° |
| C15 | C10 | C9 | H92C | 106.8° | 136.1° |
| C10 | C15 | C16 | H161 | 104.6° | 136.1° |
| C10 | C15 | C16 | H162 | 138.1° | 101.7° |
| C9 | C10 | C15 | C16 | 0.4° | 0.0° |
| C10 | C9 | C8 | H91C | 120.0° | 118.9° |
| C10 | C9 | C8 | H92C | 122.8° | 119.0° |
| C10 | C9 | C8 | C16 | 25.0° | 26.4° |
| C10 | C9 | C8 | N7 | 89.0° | 144.6° |
| C9 | C10 | C11 | H11 | 0.7° | 0.1° |
| C10 | C9 | H91C | H92C | 123.2° | 122.2° |
| C10 | C9 | C8 | H8 | 147.8° | 91.8° |
| C15 | C16 | C8 | C9 | 24.9° | 26.4° |
| C15 | C16 | C8 | H161 | 120.0° | 118.9° |
| C15 | C16 | C8 | H162 | 122.7° | 118.9° |
| C15 | C16 | C8 | N7 | 87.9° | 144.6° |
| C16 | C15 | C14 | H14 | 1.1° | 0.0° |
| C15 | C16 | H161 | H162 | 123.1° | 122.1° |
| C15 | C16 | C8 | H8 | 148.6° | 91.8° |
| N22 | C20 | C19 | H19 | 180.0° | 180.0° |
| C20 | N22 | C23 | H23 | 179.6° | 180.0° |
| F21 | C20 | C19 | H19 | 0.1° | 0.0° |
| C9 | C8 | C16 | N7 | 112.8° | 118.2° |
| C9 | C8 | C16 | H8 | 123.7° | 118.2° |
| C9 | C8 | N7 | H8 | 123.6° | 123.5° |
| C9 | C8 | N7 | S4 | 177.2° | 96.9° |
| C8 | C9 | H91C | H92C | 123.2° | 122.0° |
| C9 | C8 | C16 | H161 | 95.1° | 145.3° |
| C9 | C8 | C16 | H162 | 147.6° | 92.5° |
| C9 | C8 | N7 | H7 | 57.2° | 83.1° |
| C16 | C8 | N7 | H8 | 122.8° | 123.5° |
| C16 | C8 | N7 | S4 | 63.6° | 150.1° |
| C16 | C8 | C9 | H91C | 145.0° | 92.5° |
| C16 | C8 | C9 | H92C | 97.8° | 145.4° |
| C8 | C16 | H161 | H162 | 123.1° | 122.1° |
| C16 | C8 | N7 | H7 | 56.4° | 29.8° |
| C8 | N7 | S4 | C2 | 86.2° | 65.7° |
| C8 | N7 | S4 | H7 | 120.0° | 179.9° |
| C8 | N7 | S4 | O5 | 161.9° | 178.2° |
| C8 | N7 | S4 | O6 | 29.0° | 50.4° |
| N7 | C8 | C9 | H91C | 31.0° | 25.7° |
| N7 | C8 | C9 | H92C | 148.2° | 96.4° |
| N7 | C8 | C16 | H161 | 152.1° | 96.5° |
| N7 | C8 | C16 | H162 | 34.8° | 25.7° |
| C1 | C2 | C3 | S4 | 121.6° | 120.0° |
| C1 | C2 | C3 | H2 | 119.6° | 120.0° |
| C1 | C2 | S4 | H2 | 119.6° | 120.0° |
| C1 | C2 | S4 | N7 | 64.7° | 178.4° |
| C1 | C2 | S4 | O5 | 178.3° | 70.0° |
| C1 | C2 | S4 | O6 | 50.2° | 66.7° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 20.8° | 175.5° |
| C1 | C2 | C3 | H32C | 99.2° | 55.4° |
| C1 | C2 | C3 | H33C | 140.7° | 64.6° |
| C3 | C2 | S4 | H2 | 118.7° | 120.0° |
| C3 | C2 | S4 | N7 | 57.1° | 61.7° |
| C3 | C2 | S4 | O5 | 56.5° | 50.0° |
| C3 | C2 | S4 | O6 | 171.9° | 173.3° |
| C3 | C2 | C1 | H11C | 93.5° | 60.0° |
| C3 | C2 | C1 | H12C | 26.5° | 180.0° |
| C3 | C2 | C1 | H13C | 146.5° | 60.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.1° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C2 | S4 | N7 | O5 | 111.9° | 116.1° |
| C2 | S4 | N7 | O6 | 115.2° | 116.1° |
| C2 | S4 | O5 | O6 | 125.2° | 131.5° |
| C2 | S4 | N7 | H7 | 153.8° | 114.4° |
| S4 | C2 | C1 | H11C | 144.1° | 180.0° |
| S4 | C2 | C1 | H12C | 95.9° | 60.0° |
| S4 | C2 | C1 | H13C | 24.1° | 60.0° |
| S4 | C2 | C3 | H31C | 100.8° | 64.5° |
| S4 | C2 | C3 | H32C | 139.2° | 175.4° |
| S4 | C2 | C3 | H33C | 19.2° | 55.4° |
| N7 | S4 | O5 | O6 | 126.7° | 116.8° |
| S4 | N7 | C8 | H8 | 59.2° | 26.6° |
| N7 | S4 | C2 | H2 | 175.7° | 58.3° |
| O5 | S4 | N7 | H7 | 41.9° | 1.7° |
| O5 | S4 | C2 | H2 | 62.1° | 170.0° |
| O6 | S4 | N7 | H7 | 91.0° | 129.6° |
| O6 | S4 | C2 | H2 | 69.4° | 53.3° |
| H12 | C12 | C11 | H11 | 0.0° | 0.3° |
| H18 | C18 | C19 | H19 | 0.0° | 0.3° |
| H91C | C9 | C8 | H8 | 92.3° | 149.3° |
| H92C | C9 | C8 | H8 | 24.9° | 27.2° |
| H161 | C16 | C8 | H8 | 28.6° | 27.1° |
| H162 | C16 | C8 | H8 | 88.7° | 149.3° |
| H8 | C8 | N7 | H7 | 179.2° | 153.3° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H2 | 25.2° | 60.0° |
| H12C | C1 | C2 | H2 | 145.2° | 60.0° |
| H13C | C1 | C2 | H2 | 94.8° | 180.0° |
| H2 | C2 | C3 | H31C | 140.4° | 55.5° |
| H2 | C2 | C3 | H32C | 20.4° | 64.5° |
| H2 | C2 | C3 | H33C | 99.7° | 175.5° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
