QAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| N1 | C15 | doub | 1.35Å | 1.34Å | Aromatic |
| N1 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C17 | sing | 1.39Å | 1.41Å | |
| N2 | C16 | sing | 1.39Å | 1.37Å | |
| C14 | C15 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | C13 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C20 | C21 | sing | 1.43Å | 1.44Å | |
| C20 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | N3 | trip | 1.14Å | 1.14Å | |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.32Å | Aromatic |
| C19 | F | sing | 1.35Å | 1.36Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | O | sing | 1.35Å | 1.35Å | |
| O | C10 | sing | 1.36Å | 1.38Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C10 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.35Å | 1.32Å | |
| C5 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | N | trip | 1.14Å | 1.14Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C17 | 120.2° | 120.1° |
| C23 | C22 | C20 | 120.6° | 119.9° |
| C23 | C22 | H8 | 119.7° | 120.0° |
| C22 | C23 | H9 | 119.9° | 119.9° |
| C23 | C17 | N2 | 119.2° | 119.9° |
| C23 | C17 | C18 | 119.9° | 120.2° |
| C17 | C23 | H9 | 119.9° | 120.0° |
| C22 | C20 | C21 | 120.5° | 120.1° |
| C22 | C20 | C19 | 117.5° | 119.8° |
| C20 | C22 | H8 | 119.7° | 120.0° |
| C15 | N1 | C16 | 116.5° | 121.1° |
| N1 | C15 | C14 | 128.0° | 129.7° |
| N1 | C15 | C12 | 122.3° | 117.9° |
| N1 | C16 | N2 | 114.5° | 118.8° |
| N1 | C16 | N4 | 126.5° | 122.3° |
| C17 | N2 | C16 | 133.1° | 120.0° |
| N2 | C17 | C18 | 120.6° | 119.9° |
| C17 | N2 | H16 | 113.4° | 120.0° |
| N2 | C16 | N4 | 118.9° | 118.8° |
| C16 | N2 | H16 | 113.4° | 120.0° |
| C15 | C14 | C13 | 112.5° | 115.8° |
| C14 | C15 | C12 | 109.7° | 112.5° |
| C15 | C14 | H5 | 123.8° | 122.1° |
| C14 | C13 | S | 113.5° | 110.7° |
| C14 | C13 | H4 | 123.2° | 124.7° |
| C13 | C14 | H5 | 123.8° | 122.1° |
| C17 | C18 | C19 | 118.5° | 120.0° |
| C17 | C18 | H6 | 120.7° | 120.0° |
| C15 | C12 | C11 | 114.2° | 118.9° |
| C15 | C12 | S | 113.1° | 109.5° |
| C16 | N4 | C11 | 114.5° | 120.8° |
| C13 | S | C12 | 91.1° | 91.5° |
| S | C13 | H4 | 123.2° | 124.6° |
| C21 | C20 | C19 | 121.9° | 120.1° |
| C20 | C21 | N3 | 177.8° | 180.0° |
| C20 | C19 | C18 | 123.1° | 119.9° |
| C20 | C19 | F | 117.4° | 120.0° |
| C18 | C19 | F | 119.3° | 120.1° |
| C19 | C18 | H6 | 120.8° | 119.9° |
| N4 | C11 | C12 | 125.9° | 119.0° |
| N4 | C11 | O | 119.5° | 120.5° |
| C11 | C12 | S | 132.6° | 131.6° |
| C12 | C11 | O | 114.5° | 120.4° |
| C11 | O | C10 | 120.6° | 118.0° |
| O | C10 | C8 | 117.5° | 119.9° |
| O | C10 | C1 | 119.0° | 119.9° |
| C9 | C8 | C10 | 121.7° | 119.9° |
| C9 | C8 | C7 | 121.1° | 119.9° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.4° | 109.5° |
| C8 | C10 | C1 | 123.6° | 120.2° |
| C10 | C8 | C7 | 117.2° | 120.2° |
| C10 | C1 | C | 122.7° | 119.9° |
| C10 | C1 | C2 | 117.0° | 120.1° |
| C8 | C7 | C3 | 121.6° | 119.8° |
| C8 | C7 | H12 | 119.2° | 120.1° |
| C | C1 | C2 | 120.3° | 119.9° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.8° | 119.9° |
| C1 | C2 | H7 | 119.1° | 120.0° |
| C7 | C3 | C2 | 118.8° | 119.8° |
| C7 | C3 | C4 | 121.1° | 120.1° |
| C3 | C7 | H12 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C3 | C2 | H7 | 119.1° | 120.1° |
| C3 | C4 | C5 | 123.6° | 120.0° |
| C3 | C4 | H10 | 118.2° | 120.0° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H10 | 118.2° | 120.0° |
| C4 | C5 | H11 | 119.7° | 120.0° |
| C5 | C6 | N | 178.4° | 180.0° |
| C6 | C5 | H11 | 119.6° | 120.1° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C17 | H9 | 180.0° | 180.0° |
| C23 | C22 | C20 | H8 | 180.0° | 180.0° |
| C22 | C23 | C17 | N2 | 172.0° | 179.7° |
| C22 | C23 | C17 | C18 | 2.0° | 0.0° |
| C23 | C22 | C20 | C21 | 179.8° | 180.0° |
| C23 | C22 | C20 | C19 | 0.4° | 0.0° |
| C17 | C23 | C22 | C20 | 0.4° | 0.0° |
| C23 | C17 | N2 | C18 | 174.0° | 179.8° |
| C23 | C17 | N2 | C16 | 171.2° | 34.9° |
| C23 | C17 | C18 | C19 | 2.9° | 0.0° |
| C23 | C17 | C18 | H6 | 177.1° | 180.0° |
| C17 | C23 | C22 | H8 | 179.6° | 180.0° |
| C23 | C17 | N2 | H16 | 8.8° | 145.0° |
| C22 | C20 | C21 | C19 | 179.8° | 180.0° |
| C22 | C20 | C21 | N3 | 173.3° | 90.1° |
| C22 | C20 | C19 | C18 | 0.6° | 0.1° |
| C22 | C20 | C19 | F | 175.1° | 180.0° |
| C20 | C22 | C23 | H9 | 179.7° | 180.0° |
| C15 | N1 | C16 | N2 | 171.3° | 179.8° |
| N1 | C15 | C14 | C12 | 179.3° | 179.9° |
| N1 | C15 | C14 | C13 | 178.5° | 180.0° |
| C15 | N1 | C16 | N4 | 5.2° | 0.1° |
| N1 | C15 | C12 | C11 | 1.4° | 0.0° |
| N1 | C15 | C12 | S | 178.3° | 180.0° |
| N1 | C15 | C14 | H5 | 1.5° | 0.0° |
| N1 | C16 | N2 | C17 | 179.8° | 173.9° |
| N1 | C16 | N2 | N4 | 176.8° | 179.6° |
| C16 | N1 | C15 | C14 | 177.3° | 180.0° |
| C16 | N1 | C15 | C12 | 3.4° | 0.1° |
| N1 | C16 | N4 | C11 | 4.5° | 0.4° |
| N1 | C16 | N2 | H16 | 0.2° | 6.0° |
| C17 | N2 | C16 | H16 | 180.0° | 179.9° |
| C17 | N2 | C16 | N4 | 3.0° | 5.7° |
| N2 | C17 | C18 | C19 | 171.0° | 179.8° |
| N2 | C17 | C18 | H6 | 9.0° | 0.3° |
| N2 | C17 | C23 | H9 | 8.0° | 0.2° |
| C16 | N2 | C17 | C18 | 2.8° | 145.3° |
| N2 | C16 | N4 | C11 | 171.9° | 180.0° |
| C15 | C14 | C13 | H5 | 180.0° | 180.0° |
| C15 | C14 | C13 | S | 0.2° | 0.0° |
| C14 | C15 | C12 | C11 | 179.2° | 180.0° |
| C14 | C15 | C12 | S | 1.1° | 0.0° |
| C15 | C14 | C13 | H4 | 179.8° | 179.9° |
| C13 | C14 | C15 | C12 | 0.8° | 0.0° |
| C14 | C13 | S | H4 | 180.0° | 180.0° |
| C14 | C13 | S | C12 | 0.4° | 0.0° |
| C17 | C18 | C19 | C20 | 2.2° | 0.1° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | F | 173.4° | 180.0° |
| C18 | C17 | C23 | H9 | 178.0° | 180.0° |
| C18 | C17 | N2 | H16 | 177.2° | 34.8° |
| C15 | C12 | S | C13 | 0.8° | 0.0° |
| C15 | C12 | C11 | N4 | 0.7° | 0.2° |
| C15 | C12 | C11 | S | 179.6° | 180.0° |
| C15 | C12 | C11 | O | 179.3° | 180.0° |
| C12 | C15 | C14 | H5 | 179.2° | 180.0° |
| C16 | N4 | C11 | C12 | 2.1° | 0.4° |
| C16 | N4 | C11 | O | 179.3° | 179.8° |
| N4 | C16 | N2 | H16 | 177.0° | 174.4° |
| C13 | S | C12 | C11 | 179.5° | 180.0° |
| S | C13 | C14 | H5 | 179.8° | 180.0° |
| C21 | C20 | C19 | C18 | 179.2° | 180.0° |
| C21 | C20 | C19 | F | 5.1° | 0.0° |
| C21 | C20 | C22 | H8 | 0.1° | 0.0° |
| C19 | C20 | C21 | N3 | 6.5° | 89.9° |
| C20 | C19 | C18 | F | 175.6° | 180.0° |
| C20 | C19 | C18 | H6 | 177.8° | 180.0° |
| C19 | C20 | C22 | H8 | 179.7° | 180.0° |
| N4 | C11 | C12 | O | 178.6° | 179.8° |
| N4 | C11 | C12 | S | 178.9° | 179.8° |
| N4 | C11 | O | C10 | 4.6° | 0.2° |
| F | C19 | C18 | H6 | 6.6° | 0.0° |
| C12 | C11 | O | C10 | 174.2° | 180.0° |
| S | C12 | C11 | O | 0.3° | 0.0° |
| C12 | S | C13 | H4 | 179.7° | 179.9° |
| C11 | O | C10 | C8 | 99.9° | 90.0° |
| C11 | O | C10 | C1 | 80.5° | 90.0° |
| O | C10 | C8 | C9 | 2.2° | 0.1° |
| O | C10 | C8 | C1 | 179.6° | 179.9° |
| O | C10 | C8 | C7 | 178.1° | 180.0° |
| O | C10 | C1 | C | 2.5° | 0.1° |
| O | C10 | C1 | C2 | 179.7° | 179.8° |
| C9 | C8 | C10 | C7 | 179.6° | 179.9° |
| C9 | C8 | C10 | C1 | 178.2° | 180.0° |
| C9 | C8 | C7 | C3 | 179.0° | 179.7° |
| C9 | C8 | C7 | H12 | 1.0° | 0.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C8 | C10 | C1 | C | 177.0° | 180.0° |
| C8 | C10 | C1 | C2 | 0.1° | 0.3° |
| C10 | C8 | C7 | C3 | 0.7° | 0.2° |
| C10 | C8 | C7 | H12 | 179.3° | 180.0° |
| C10 | C8 | C9 | H13 | 89.8° | 90.0° |
| C10 | C8 | C9 | H14 | 150.2° | 150.0° |
| C10 | C8 | C9 | H15 | 30.2° | 30.0° |
| C1 | C10 | C8 | C7 | 1.4° | 0.1° |
| C10 | C1 | C | C2 | 177.1° | 179.7° |
| C10 | C1 | C2 | C3 | 2.5° | 0.3° |
| C10 | C1 | C | H1 | 88.5° | 89.6° |
| C10 | C1 | C | H2 | 151.5° | 30.3° |
| C10 | C1 | C | H3 | 31.5° | 150.2° |
| C10 | C1 | C2 | H7 | 177.5° | 179.7° |
| C8 | C7 | C3 | H12 | 180.0° | 179.8° |
| C8 | C7 | C3 | C2 | 1.6° | 0.3° |
| C8 | C7 | C3 | C4 | 172.4° | 179.8° |
| C7 | C8 | C9 | H13 | 89.8° | 90.0° |
| C7 | C8 | C9 | H14 | 30.2° | 30.1° |
| C7 | C8 | C9 | H15 | 150.2° | 150.0° |
| C | C1 | C2 | C3 | 174.7° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H1 | H3 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H7 | 5.3° | 0.0° |
| C1 | C2 | C3 | C7 | 3.3° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 170.8° | 180.0° |
| C2 | C1 | C | H1 | 88.6° | 90.1° |
| C2 | C1 | C | H2 | 31.4° | 150.0° |
| C2 | C1 | C | H3 | 151.4° | 30.1° |
| C7 | C3 | C2 | C4 | 174.1° | 180.0° |
| C7 | C3 | C4 | C5 | 28.5° | 0.0° |
| C7 | C3 | C2 | H7 | 176.7° | 180.0° |
| C7 | C3 | C4 | H10 | 151.5° | 180.0° |
| C2 | C3 | C4 | C5 | 157.5° | 179.9° |
| C2 | C3 | C4 | H10 | 22.5° | 0.0° |
| C2 | C3 | C7 | H12 | 178.4° | 180.0° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 177.9° | 180.0° |
| C4 | C3 | C2 | H7 | 9.2° | 0.1° |
| C3 | C4 | C5 | H11 | 2.1° | 0.1° |
| C4 | C3 | C7 | H12 | 7.5° | 0.0° |
| C4 | C5 | C6 | H11 | 180.0° | 179.9° |
| C4 | C5 | C6 | N | 167.9° | 136.1° |
| C6 | C5 | C4 | H10 | 2.1° | 0.1° |
| N | C6 | C5 | H11 | 12.1° | 44.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C14 | H5 | 0.3° | 0.1° |
| H8 | C22 | C23 | H9 | 0.4° | 0.0° |
| H10 | C4 | C5 | H11 | 178.0° | 180.0° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
