3TH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C2 | sing | 1.74Å | 1.73Å | |
| C2 | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | S10 | sing | 1.78Å | 1.74Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.43Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C11 | sing | 1.46Å | 1.48Å | |
| N7 | C9 | sing | 1.35Å | 1.33Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | S10 | sing | 1.77Å | 1.68Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.25Å | |
| C11 | N13 | sing | 1.35Å | 1.40Å | |
| N13 | C14 | sing | 1.46Å | 1.48Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C23 | sing | 1.51Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | N22 | sing | 1.40Å | 1.40Å | |
| N22 | C23 | sing | 1.34Å | 1.38Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C23 | O24 | doub | 1.21Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C2 | C3 | 126.8° | 128.3° |
| CL | C2 | S10 | 118.2° | 128.3° |
| C3 | C2 | S10 | 115.0° | 103.3° |
| C2 | C3 | C4 | 107.8° | 119.0° |
| C2 | C3 | H3 | 126.1° | 120.5° |
| C2 | S10 | C9 | 87.1° | 99.0° |
| C4 | C3 | H3 | 126.1° | 120.5° |
| C3 | C4 | C5 | 135.5° | 139.6° |
| C3 | C4 | C9 | 113.3° | 115.1° |
| C5 | C4 | C9 | 111.1° | 105.3° |
| C4 | C5 | C6 | 105.0° | 108.2° |
| C4 | C5 | H5 | 127.5° | 125.9° |
| C4 | C9 | N7 | 106.8° | 109.5° |
| C4 | C9 | S10 | 116.8° | 103.5° |
| C6 | C5 | H5 | 127.5° | 125.9° |
| C5 | C6 | N7 | 105.4° | 108.6° |
| C5 | C6 | C11 | 134.3° | 125.8° |
| N7 | C6 | C11 | 120.3° | 125.7° |
| C6 | N7 | C9 | 111.7° | 108.4° |
| C6 | N7 | HN7 | 124.1° | 125.8° |
| C6 | C11 | O12 | 118.1° | 120.0° |
| C6 | C11 | N13 | 120.3° | 120.1° |
| C9 | N7 | HN7 | 124.1° | 125.8° |
| N7 | C9 | S10 | 136.4° | 147.0° |
| O12 | C11 | N13 | 121.7° | 119.9° |
| C11 | N13 | C14 | 123.3° | 120.0° |
| C11 | N13 | HN13 | 118.3° | 120.0° |
| C14 | N13 | HN13 | 118.4° | 120.0° |
| N13 | C14 | C15 | 115.4° | 109.4° |
| N13 | C14 | C23 | 109.5° | 109.4° |
| N13 | C14 | H14 | 105.6° | 109.4° |
| C15 | C14 | C23 | 110.3° | 109.7° |
| C15 | C14 | H14 | 104.7° | 109.4° |
| C14 | C15 | C16 | 110.7° | 109.7° |
| C14 | C15 | H151 | 108.8° | 109.5° |
| C14 | C15 | H152 | 109.1° | 109.4° |
| C23 | C14 | H14 | 111.2° | 109.5° |
| C14 | C23 | N22 | 119.0° | 120.6° |
| C14 | C23 | O24 | 122.3° | 119.6° |
| C16 | C15 | H151 | 108.8° | 109.4° |
| C16 | C15 | H152 | 109.0° | 109.5° |
| C15 | C16 | C17 | 122.0° | 119.9° |
| C15 | C16 | C21 | 119.7° | 120.1° |
| H151 | C15 | H152 | 110.5° | 109.4° |
| C17 | C16 | C21 | 118.2° | 119.9° |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C16 | C21 | C20 | 121.4° | 119.8° |
| C16 | C21 | N22 | 118.9° | 120.1° |
| C18 | C17 | H17 | 119.7° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 118.9° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.5° | 120.0° |
| C20 | C21 | N22 | 119.7° | 120.1° |
| C21 | N22 | C23 | 122.4° | 120.7° |
| C21 | N22 | HN22 | 118.8° | 119.7° |
| C23 | N22 | HN22 | 118.8° | 119.6° |
| N22 | C23 | O24 | 118.7° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C2 | C3 | S10 | 178.0° | 179.7° |
| CL | C2 | C3 | C4 | 179.0° | 179.8° |
| CL | C2 | C3 | H3 | 1.0° | 0.0° |
| CL | C2 | S10 | C9 | 179.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 179.5° | 179.8° |
| C2 | C3 | C4 | C9 | 0.6° | 0.6° |
| C3 | C2 | S10 | C9 | 0.9° | 0.3° |
| S10 | C2 | C3 | C4 | 1.0° | 0.5° |
| S10 | C2 | C3 | H3 | 179.0° | 179.7° |
| C2 | S10 | C9 | C4 | 0.5° | 0.0° |
| C2 | S10 | C9 | N7 | 179.5° | 179.9° |
| C3 | C4 | C5 | C9 | 179.9° | 179.6° |
| C3 | C4 | C5 | C6 | 179.7° | 179.6° |
| C3 | C4 | C5 | H5 | 0.2° | 0.4° |
| C3 | C4 | C9 | N7 | 180.0° | 179.8° |
| C3 | C4 | C9 | S10 | 0.0° | 0.3° |
| H3 | C3 | C4 | C5 | 0.5° | 0.0° |
| H3 | C3 | C4 | C9 | 179.4° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 0.4° | 0.1° |
| C4 | C5 | C6 | C11 | 179.5° | 180.0° |
| C5 | C4 | C9 | N7 | 0.1° | 0.0° |
| C5 | C4 | C9 | S10 | 179.9° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C9 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C9 | N7 | C6 | 0.2° | 0.1° |
| C4 | C9 | N7 | S10 | 180.0° | 179.9° |
| C4 | C9 | N7 | HN7 | 179.8° | 179.9° |
| C5 | C6 | N7 | C11 | 180.0° | 179.9° |
| C5 | C6 | N7 | C9 | 0.4° | 0.1° |
| C5 | C6 | N7 | HN7 | 179.6° | 180.0° |
| C5 | C6 | C11 | O12 | 164.2° | 0.0° |
| C5 | C6 | C11 | N13 | 16.7° | 179.9° |
| H5 | C5 | C6 | N7 | 179.6° | 180.0° |
| H5 | C5 | C6 | C11 | 0.4° | 0.0° |
| C6 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C9 | S10 | 179.8° | 180.0° |
| N7 | C6 | C11 | O12 | 15.7° | 179.9° |
| N7 | C6 | C11 | N13 | 163.4° | 0.0° |
| C11 | C6 | N7 | C9 | 179.5° | 180.0° |
| C11 | C6 | N7 | HN7 | 0.4° | 0.1° |
| C6 | C11 | O12 | N13 | 179.1° | 179.9° |
| C6 | C11 | N13 | C14 | 179.5° | 180.0° |
| C6 | C11 | N13 | HN13 | 0.6° | 0.0° |
| HN7 | N7 | C9 | S10 | 0.2° | 0.1° |
| O12 | C11 | N13 | C14 | 0.4° | 0.1° |
| O12 | C11 | N13 | HN13 | 179.7° | 179.9° |
| C11 | N13 | C14 | HN13 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 144.8° | 154.9° |
| C11 | N13 | C14 | C23 | 90.1° | 84.9° |
| C11 | N13 | C14 | H14 | 29.7° | 35.0° |
| N13 | C14 | C15 | C23 | 124.7° | 120.1° |
| N13 | C14 | C15 | H14 | 115.6° | 119.9° |
| N13 | C14 | C23 | H14 | 116.3° | 119.9° |
| N13 | C14 | C15 | C16 | 172.8° | 71.8° |
| N13 | C14 | C15 | H151 | 67.7° | 48.2° |
| N13 | C14 | C15 | H152 | 52.8° | 168.1° |
| N13 | C14 | C23 | N22 | 161.1° | 82.1° |
| N13 | C14 | C23 | O24 | 19.2° | 97.9° |
| HN13 | N13 | C14 | C15 | 35.3° | 25.1° |
| HN13 | N13 | C14 | C23 | 89.8° | 95.1° |
| HN13 | N13 | C14 | H14 | 150.4° | 145.0° |
| C15 | C14 | C23 | H14 | 115.7° | 120.0° |
| C14 | C15 | C16 | H151 | 119.5° | 120.1° |
| C14 | C15 | C16 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 119.7° | 119.9° |
| C14 | C15 | C16 | C17 | 145.1° | 147.5° |
| C14 | C15 | C16 | C21 | 34.8° | 32.7° |
| C15 | C14 | C23 | N22 | 33.1° | 38.0° |
| C15 | C14 | C23 | O24 | 147.1° | 142.1° |
| C23 | C14 | C15 | C16 | 48.2° | 48.2° |
| C23 | C14 | C15 | H151 | 167.6° | 168.3° |
| C23 | C14 | C15 | H152 | 71.8° | 71.8° |
| C14 | C23 | N22 | C21 | 0.9° | 5.7° |
| C14 | C23 | N22 | O24 | 179.8° | 180.0° |
| C14 | C23 | N22 | HN22 | 179.1° | 174.3° |
| H14 | C14 | C15 | C16 | 71.6° | 168.3° |
| H14 | C14 | C15 | H151 | 47.9° | 71.6° |
| H14 | C14 | C15 | H152 | 168.4° | 48.2° |
| H14 | C14 | C23 | N22 | 82.6° | 158.0° |
| H14 | C14 | C23 | O24 | 97.1° | 22.0° |
| C16 | C15 | H151 | H152 | 119.7° | 119.9° |
| C15 | C16 | C17 | C21 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 178.5° | 179.3° |
| C15 | C16 | C17 | H17 | 1.5° | 0.7° |
| C15 | C16 | C21 | C20 | 179.2° | 179.0° |
| C15 | C16 | C21 | N22 | 1.1° | 0.5° |
| H151 | C15 | C16 | C17 | 25.6° | 27.4° |
| H151 | C15 | C16 | C21 | 154.2° | 152.7° |
| H152 | C15 | C16 | C17 | 94.9° | 92.5° |
| H152 | C15 | C16 | C21 | 85.2° | 87.4° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.1° |
| C16 | C17 | C18 | H18 | 178.8° | 179.8° |
| C17 | C16 | C21 | C20 | 0.7° | 0.9° |
| C17 | C16 | C21 | N22 | 178.8° | 179.6° |
| C21 | C16 | C17 | C18 | 1.3° | 0.5° |
| C21 | C16 | C17 | H17 | 178.7° | 179.4° |
| C16 | C21 | C20 | C19 | 0.2° | 0.6° |
| C16 | C21 | C20 | N22 | 178.1° | 179.5° |
| C16 | C21 | C20 | H20 | 179.8° | 179.3° |
| C16 | C21 | N22 | C23 | 18.3° | 14.8° |
| C16 | C21 | N22 | HN22 | 161.7° | 165.2° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.4° |
| C17 | C18 | C19 | H19 | 179.7° | 179.7° |
| H17 | C17 | C18 | C19 | 178.8° | 180.0° |
| H17 | C17 | C18 | H18 | 1.2° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C18 | C19 | C20 | H20 | 179.6° | 179.9° |
| H18 | C18 | C19 | C20 | 179.7° | 179.5° |
| H18 | C18 | C19 | H19 | 0.3° | 0.4° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | N22 | 177.9° | 179.9° |
| H19 | C19 | C20 | C21 | 179.6° | 180.0° |
| H19 | C19 | C20 | H20 | 0.4° | 0.1° |
| C20 | C21 | N22 | C23 | 159.8° | 165.7° |
| C20 | C21 | N22 | HN22 | 20.2° | 14.3° |
| H20 | C20 | C21 | N22 | 2.1° | 0.2° |
| C21 | N22 | C23 | HN22 | 180.0° | 180.0° |
| C21 | N22 | C23 | O24 | 178.9° | 174.4° |
| HN22 | N22 | C23 | O24 | 1.1° | 5.6° |
