QUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C19 | sing | 1.74Å | 1.78Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.33Å | |
| N16 | C12 | sing | 1.38Å | 1.33Å | Aromatic |
| N16 | C25 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C13 | N15 | sing | 1.35Å | 1.33Å | |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C11 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C25 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | N10 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| N10 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N8 | doub | 1.31Å | 1.34Å | Aromatic |
| N8 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| N7 | C3 | sing | 1.38Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C19 | C18 | 120.5° | 120.0° |
| CL | C19 | C21 | 118.4° | 119.9° |
| C18 | C19 | C21 | 121.1° | 120.0° |
| C19 | C18 | C17 | 121.9° | 119.9° |
| C19 | C18 | H18 | 119.1° | 120.0° |
| C19 | C21 | C22 | 118.6° | 120.1° |
| C19 | C21 | H21 | 120.7° | 120.0° |
| C18 | C17 | C23 | 115.8° | 119.8° |
| C18 | C17 | N16 | 123.0° | 120.1° |
| C17 | C18 | H18 | 119.1° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C22 | C21 | H21 | 120.7° | 119.9° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 115.7° | 120.1° |
| C22 | C23 | C17 | 122.7° | 119.9° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C24 | C23 | C17 | 121.5° | 120.0° |
| C23 | C24 | H241 | 109.5° | 109.4° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.4° |
| C23 | C17 | N16 | 121.1° | 120.1° |
| C17 | N16 | C12 | 126.1° | 125.5° |
| C17 | N16 | C25 | 118.2° | 125.4° |
| C12 | N16 | C25 | 115.5° | 109.1° |
| N16 | C12 | C13 | 128.2° | 125.9° |
| N16 | C12 | C11 | 104.2° | 108.2° |
| N16 | C25 | C1 | 104.5° | 108.4° |
| N16 | C25 | H25 | 127.8° | 125.9° |
| C13 | C12 | C11 | 127.6° | 125.9° |
| C12 | C13 | N15 | 120.2° | 120.0° |
| C12 | C13 | O14 | 118.0° | 120.0° |
| C12 | C11 | C1 | 108.2° | 107.2° |
| C12 | C11 | H11 | 125.9° | 126.4° |
| N15 | C13 | O14 | 121.7° | 120.0° |
| C13 | N15 | H151 | 120.0° | 120.0° |
| C13 | N15 | H152 | 120.0° | 120.0° |
| C11 | C1 | C25 | 107.5° | 107.2° |
| C11 | C1 | C2 | 125.4° | 126.4° |
| C1 | C11 | H11 | 125.9° | 126.4° |
| C25 | C1 | C2 | 126.9° | 126.4° |
| C1 | C25 | H25 | 127.7° | 125.8° |
| C1 | C2 | N10 | 119.1° | 120.4° |
| C1 | C2 | C3 | 122.5° | 120.5° |
| N10 | C2 | C3 | 118.2° | 119.1° |
| C2 | N10 | C9 | 122.6° | 121.6° |
| C2 | C3 | N7 | 118.4° | 118.6° |
| C2 | C3 | C4 | 135.8° | 133.9° |
| N10 | C9 | N8 | 120.5° | 122.3° |
| N10 | C9 | H9 | 119.8° | 118.8° |
| C9 | N8 | N7 | 118.0° | 120.1° |
| N8 | C9 | H9 | 119.8° | 118.8° |
| N8 | N7 | C3 | 122.3° | 118.2° |
| N8 | N7 | C6 | 125.4° | 133.2° |
| C3 | N7 | C6 | 112.3° | 108.6° |
| N7 | C3 | C4 | 105.8° | 107.6° |
| N7 | C6 | C5 | 107.3° | 109.1° |
| N7 | C6 | H6 | 126.3° | 125.5° |
| C3 | C4 | C5 | 106.6° | 106.9° |
| C3 | C4 | H4 | 126.7° | 126.5° |
| C6 | C5 | C4 | 108.0° | 107.9° |
| C5 | C6 | H6 | 126.4° | 125.4° |
| C6 | C5 | H5 | 126.0° | 126.1° |
| C5 | C4 | H4 | 126.7° | 126.6° |
| C4 | C5 | H5 | 126.0° | 126.0° |
| H241 | C24 | H242 | 109.5° | 109.6° |
| H241 | C24 | H243 | 109.4° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.4° |
| H151 | N15 | H152 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C19 | C18 | C21 | 179.7° | 179.8° |
| CL | C19 | C18 | C17 | 179.7° | 180.0° |
| CL | C19 | C21 | C22 | 179.1° | 180.0° |
| CL | C19 | C18 | H18 | 0.4° | 0.0° |
| CL | C19 | C21 | H21 | 0.9° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C19 | C21 | C22 | 0.6° | 0.2° |
| C19 | C18 | C17 | C23 | 0.5° | 0.0° |
| C19 | C18 | C17 | N16 | 177.2° | 180.0° |
| C18 | C19 | C21 | H21 | 179.5° | 179.7° |
| C21 | C19 | C18 | C17 | 0.0° | 0.2° |
| C19 | C21 | C22 | H21 | 180.0° | 180.0° |
| C19 | C21 | C22 | C23 | 0.6° | 0.0° |
| C21 | C19 | C18 | H18 | 180.0° | 179.7° |
| C19 | C21 | C22 | H22 | 179.4° | 180.0° |
| C18 | C17 | C23 | C22 | 0.4° | 0.3° |
| C18 | C17 | C23 | C24 | 179.1° | 180.0° |
| C18 | C17 | C23 | N16 | 176.8° | 179.9° |
| C18 | C17 | N16 | C12 | 97.7° | 111.3° |
| C18 | C17 | N16 | C25 | 86.9° | 68.3° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 179.7° | 180.0° |
| C21 | C22 | C23 | C17 | 0.1° | 0.3° |
| C22 | C23 | C24 | C17 | 179.5° | 179.7° |
| C22 | C23 | C17 | N16 | 177.3° | 179.8° |
| C23 | C22 | C21 | H21 | 179.4° | 180.0° |
| C22 | C23 | C24 | H241 | 90.2° | 90.0° |
| C22 | C23 | C24 | H242 | 149.8° | 149.9° |
| C22 | C23 | C24 | H243 | 29.8° | 30.0° |
| C24 | C23 | C17 | N16 | 2.3° | 0.1° |
| C24 | C23 | C22 | H22 | 0.4° | 0.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 119.9° |
| C23 | C24 | H242 | H243 | 120.0° | 119.9° |
| C23 | C17 | N16 | C12 | 85.7° | 68.6° |
| C23 | C17 | N16 | C25 | 89.7° | 111.7° |
| C23 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C23 | C22 | H22 | 179.9° | 179.7° |
| C17 | C23 | C24 | H241 | 90.3° | 90.3° |
| C17 | C23 | C24 | H242 | 29.8° | 29.8° |
| C17 | C23 | C24 | H243 | 149.8° | 149.7° |
| C17 | N16 | C12 | C25 | 175.5° | 179.7° |
| C17 | N16 | C12 | C13 | 2.2° | 0.0° |
| C17 | N16 | C12 | C11 | 177.4° | 180.0° |
| C17 | N16 | C25 | C1 | 178.8° | 179.9° |
| N16 | C17 | C18 | H18 | 2.8° | 0.1° |
| C17 | N16 | C25 | H25 | 1.2° | 0.0° |
| N16 | C12 | C13 | C11 | 179.5° | 180.0° |
| N16 | C12 | C13 | N15 | 6.7° | 178.1° |
| N16 | C12 | C13 | O14 | 169.9° | 1.9° |
| N16 | C12 | C11 | C1 | 0.0° | 0.0° |
| C12 | N16 | C25 | C1 | 2.9° | 0.4° |
| C12 | N16 | C25 | H25 | 177.1° | 179.7° |
| N16 | C12 | C11 | H11 | 180.0° | 180.0° |
| C25 | N16 | C12 | C13 | 177.7° | 179.7° |
| C25 | N16 | C12 | C11 | 1.9° | 0.3° |
| N16 | C25 | C1 | C11 | 2.7° | 0.4° |
| N16 | C25 | C1 | H25 | 180.0° | 179.9° |
| N16 | C25 | C1 | C2 | 177.5° | 179.9° |
| C12 | C13 | N15 | O14 | 176.5° | 179.9° |
| C13 | C12 | C11 | C1 | 179.6° | 180.0° |
| C13 | C12 | C11 | H11 | 0.4° | 0.0° |
| C12 | C13 | N15 | H151 | 176.4° | 5.6° |
| C12 | C13 | N15 | H152 | 3.5° | 174.3° |
| C11 | C12 | C13 | N15 | 173.8° | 2.0° |
| C11 | C12 | C13 | O14 | 9.6° | 178.1° |
| C12 | C11 | C1 | H11 | 180.0° | 180.0° |
| C12 | C11 | C1 | C25 | 1.7° | 0.2° |
| C12 | C11 | C1 | C2 | 176.7° | 180.0° |
| C13 | N15 | H151 | H152 | 180.0° | 179.9° |
| O14 | C13 | N15 | H151 | 0.0° | 174.4° |
| O14 | C13 | N15 | H152 | 180.0° | 5.7° |
| C11 | C1 | C25 | C2 | 174.8° | 179.8° |
| C11 | C1 | C2 | N10 | 5.5° | 159.6° |
| C11 | C1 | C2 | C3 | 168.5° | 20.8° |
| C11 | C1 | C25 | H25 | 177.3° | 179.8° |
| C25 | C1 | C2 | N10 | 179.4° | 20.1° |
| C25 | C1 | C2 | C3 | 5.5° | 159.5° |
| C25 | C1 | C11 | H11 | 178.3° | 179.8° |
| C1 | C2 | N10 | C3 | 174.2° | 179.6° |
| C1 | C2 | N10 | C9 | 177.2° | 180.0° |
| C1 | C2 | C3 | N7 | 176.9° | 179.7° |
| C1 | C2 | C3 | C4 | 5.1° | 0.1° |
| C2 | C1 | C25 | H25 | 2.5° | 0.0° |
| C2 | C1 | C11 | H11 | 3.3° | 0.0° |
| C2 | N10 | C9 | N8 | 1.9° | 0.0° |
| N10 | C2 | C3 | N7 | 2.9° | 0.6° |
| N10 | C2 | C3 | C4 | 179.1° | 179.7° |
| C2 | N10 | C9 | H9 | 178.1° | 179.9° |
| C3 | C2 | N10 | C9 | 3.1° | 0.4° |
| C2 | C3 | N7 | N8 | 1.7° | 0.6° |
| C2 | C3 | N7 | C4 | 178.6° | 179.7° |
| C2 | C3 | N7 | C6 | 179.1° | 179.6° |
| C2 | C3 | C4 | C5 | 178.5° | 179.3° |
| C2 | C3 | C4 | H4 | 1.5° | 0.1° |
| N10 | C9 | N8 | H9 | 180.0° | 180.0° |
| N10 | C9 | N8 | N7 | 0.6° | 0.0° |
| C9 | N8 | N7 | C3 | 0.5° | 0.3° |
| C9 | N8 | N7 | C6 | 179.6° | 180.0° |
| N8 | N7 | C3 | C6 | 179.2° | 179.7° |
| N8 | N7 | C3 | C4 | 179.7° | 179.7° |
| N8 | N7 | C6 | C5 | 179.7° | 180.0° |
| N7 | N8 | C9 | H9 | 179.4° | 180.0° |
| N8 | N7 | C6 | H6 | 0.3° | 0.0° |
| C3 | N7 | C6 | C5 | 0.5° | 0.3° |
| N7 | C3 | C4 | C5 | 0.4° | 0.4° |
| C3 | N7 | C6 | H6 | 179.5° | 179.7° |
| N7 | C3 | C4 | H4 | 179.6° | 179.7° |
| C6 | N7 | C3 | C4 | 0.5° | 0.1° |
| N7 | C6 | C5 | H6 | 180.0° | 180.0° |
| N7 | C6 | C5 | C4 | 0.2° | 0.6° |
| N7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.6° |
| C3 | C4 | C5 | H4 | 180.0° | 179.3° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.4° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 179.5° |
| H21 | C21 | C22 | H22 | 0.6° | 0.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.1° |
| H6 | C6 | C5 | H5 | 0.2° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.6° |
