QPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.51Å | 1.39Å | |
| N13 | C12 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| N10 | N9 | sing | 1.37Å | 1.12Å | |
| N9 | C8 | sing | 1.35Å | 1.34Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | C3 | sing | 1.47Å | 1.33Å | |
| C3 | C2 | doub | 1.36Å | 1.33Å | Aromatic |
| C3 | C4A | sing | 1.47Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| C4A | C4 | doub | 1.39Å | 1.33Å | Aromatic |
| C4A | C7A | sing | 1.40Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C7A | sing | 1.38Å | 1.33Å | Aromatic |
| C7A | C7 | doub | 1.39Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| N13 | H9L | sing | 0.97Å | 1.00Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | C15 | 119.9° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.1° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C18 | C19 | C14 | 120.1° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | H19 | 119.9° | 119.9° |
| C15 | C14 | C19 | 119.9° | 120.0° |
| C15 | C14 | C11 | 119.7° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C19 | C14 | C11 | 120.2° | 120.0° |
| C14 | C19 | H19 | 120.0° | 120.0° |
| C14 | C11 | C12 | 109.4° | 109.5° |
| C14 | C11 | N10 | 110.6° | 109.5° |
| C14 | C11 | H11 | 110.2° | 109.5° |
| N13 | C12 | C11 | 114.9° | 120.0° |
| N13 | C12 | O2 | 123.9° | 120.0° |
| C12 | N13 | H9L | 120.0° | 119.9° |
| C12 | N13 | H13 | 120.0° | 120.1° |
| C12 | C11 | N10 | 109.4° | 109.5° |
| C11 | C12 | O2 | 121.2° | 120.0° |
| C12 | C11 | H11 | 108.2° | 109.5° |
| C11 | N10 | N9 | 111.1° | 111.0° |
| N10 | C11 | H11 | 109.0° | 109.4° |
| C11 | N10 | H10 | 109.0° | 111.0° |
| N10 | N9 | C8 | 117.2° | 120.0° |
| N10 | N9 | H9 | 121.4° | 120.0° |
| N9 | N10 | H10 | 109.1° | 111.0° |
| N9 | C8 | O1 | 124.1° | 120.0° |
| N9 | C8 | C3 | 114.9° | 120.0° |
| C8 | N9 | H9 | 121.4° | 120.0° |
| O1 | C8 | C3 | 121.0° | 120.0° |
| C8 | C3 | C2 | 122.6° | 126.8° |
| C8 | C3 | C4A | 123.1° | 126.8° |
| C2 | C3 | C4A | 109.1° | 106.4° |
| C3 | C2 | N1 | 107.0° | 109.8° |
| C3 | C2 | H2 | 126.5° | 125.1° |
| C3 | C4A | C4 | 131.2° | 134.0° |
| C3 | C4A | C7A | 107.2° | 105.9° |
| C2 | N1 | C7A | 108.5° | 110.5° |
| C2 | N1 | H12 | 125.7° | 124.8° |
| N1 | C2 | H2 | 126.5° | 125.1° |
| C4 | C4A | C7A | 121.5° | 120.1° |
| C4A | C4 | C5 | 120.0° | 119.7° |
| C4A | C4 | H4 | 120.0° | 120.1° |
| C4A | C7A | N1 | 108.1° | 107.4° |
| C4A | C7A | C7 | 121.1° | 119.4° |
| C4 | C5 | C6 | 118.5° | 120.3° |
| C4 | C5 | H5 | 120.8° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.2° |
| N1 | C7A | C7 | 130.8° | 133.2° |
| C7A | N1 | H12 | 125.7° | 124.7° |
| C7A | C7 | C6 | 120.3° | 119.9° |
| C7A | C7 | H7 | 119.8° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.6° |
| C6 | C5 | H5 | 120.7° | 119.9° |
| C5 | C6 | H6 | 120.7° | 119.6° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C7 | C6 | H6 | 120.7° | 119.8° |
| H9L | N13 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 0.3° | 0.5° |
| C17 | C16 | C15 | C14 | 0.5° | 0.3° |
| C16 | C17 | C18 | H18 | 179.7° | 179.7° |
| C17 | C16 | C15 | H15 | 179.6° | 179.7° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.2° |
| C17 | C18 | C19 | C14 | 0.3° | 0.8° |
| C18 | C17 | C16 | H16 | 179.8° | 179.8° |
| C17 | C18 | C19 | H19 | 179.7° | 179.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 1.1° | 0.0° |
| C16 | C15 | C14 | C11 | 173.7° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C14 | C15 | 1.0° | 0.5° |
| C18 | C19 | C14 | H19 | 180.0° | 179.9° |
| C18 | C19 | C14 | C11 | 173.8° | 179.5° |
| C19 | C18 | C17 | H17 | 179.7° | 179.4° |
| C15 | C14 | C19 | C11 | 174.8° | 180.0° |
| C15 | C14 | C11 | C12 | 70.5° | 38.9° |
| C15 | C14 | C11 | N10 | 168.9° | 81.1° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C15 | C14 | C11 | H11 | 48.3° | 158.9° |
| C15 | C14 | C19 | H19 | 179.0° | 179.4° |
| C19 | C14 | C11 | C12 | 114.7° | 141.1° |
| C19 | C14 | C11 | N10 | 5.9° | 98.9° |
| C14 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C14 | C11 | H11 | 126.4° | 21.1° |
| C19 | C14 | C15 | H15 | 179.0° | 180.0° |
| C14 | C11 | C12 | N13 | 84.4° | 60.0° |
| C14 | C11 | C12 | N10 | 121.3° | 120.0° |
| C14 | C11 | C12 | H11 | 120.1° | 120.0° |
| C14 | C11 | N10 | H11 | 121.3° | 120.0° |
| C14 | C11 | C12 | O2 | 96.5° | 120.0° |
| C14 | C11 | N10 | N9 | 177.0° | 52.8° |
| C11 | C14 | C15 | H15 | 6.2° | 0.0° |
| C11 | C14 | C19 | H19 | 6.2° | 0.6° |
| C14 | C11 | N10 | H10 | 62.7° | 176.8° |
| N13 | C12 | C11 | O2 | 179.1° | 180.0° |
| N13 | C12 | C11 | N10 | 154.3° | 180.0° |
| N13 | C12 | C11 | H11 | 35.6° | 60.0° |
| C12 | N13 | H9L | H13 | 180.0° | 180.0° |
| C12 | C11 | N10 | H11 | 118.2° | 120.0° |
| C12 | C11 | N10 | N9 | 56.5° | 67.2° |
| C12 | C11 | N10 | H10 | 176.7° | 56.7° |
| C11 | C12 | N13 | H9L | 179.1° | 180.0° |
| C11 | C12 | N13 | H13 | 1.0° | 0.0° |
| N10 | C11 | C12 | O2 | 24.8° | 0.0° |
| C11 | N10 | N9 | H10 | 120.2° | 124.0° |
| C11 | N10 | N9 | C8 | 69.7° | 174.3° |
| C11 | N10 | N9 | H9 | 110.4° | 5.7° |
| O2 | C12 | C11 | H11 | 143.4° | 120.0° |
| O2 | C12 | N13 | H9L | 0.0° | 0.0° |
| O2 | C12 | N13 | H13 | 180.0° | 180.0° |
| N10 | N9 | C8 | H9 | 180.0° | 179.9° |
| N10 | N9 | C8 | O1 | 3.1° | 0.1° |
| N10 | N9 | C8 | C3 | 180.0° | 180.0° |
| N9 | N10 | C11 | H11 | 61.7° | 172.8° |
| N9 | C8 | O1 | C3 | 176.6° | 179.9° |
| N9 | C8 | C3 | C2 | 28.0° | 0.1° |
| N9 | C8 | C3 | C4A | 179.6° | 180.0° |
| C8 | N9 | N10 | H10 | 50.6° | 61.7° |
| O1 | C8 | C3 | C2 | 155.1° | 180.0° |
| O1 | C8 | C3 | C4A | 3.5° | 0.1° |
| O1 | C8 | N9 | H9 | 176.8° | 180.0° |
| C8 | C3 | C2 | C4A | 155.1° | 180.0° |
| C8 | C3 | C2 | N1 | 155.2° | 179.9° |
| C8 | C3 | C4A | C4 | 26.1° | 0.1° |
| C8 | C3 | C4A | C7A | 154.9° | 179.9° |
| C8 | C3 | C2 | H2 | 24.8° | 0.0° |
| C3 | C8 | N9 | H9 | 0.0° | 0.1° |
| C3 | C2 | N1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4A | C4 | 178.9° | 180.0° |
| C2 | C3 | C4A | C7A | 0.0° | 0.0° |
| C3 | C2 | N1 | C7A | 0.2° | 0.0° |
| C3 | C2 | N1 | H12 | 179.8° | 180.0° |
| C4A | C3 | C2 | N1 | 0.1° | 0.0° |
| C3 | C4A | C4 | C7A | 178.8° | 180.0° |
| C3 | C4A | C4 | C5 | 178.9° | 180.0° |
| C3 | C4A | C7A | N1 | 0.2° | 0.0° |
| C3 | C4A | C7A | C7 | 179.0° | 179.8° |
| C3 | C4A | C4 | H4 | 1.1° | 0.1° |
| C4A | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | N1 | C7A | C4A | 0.2° | 0.0° |
| C2 | N1 | C7A | H12 | 180.0° | 180.0° |
| C2 | N1 | C7A | C7 | 178.9° | 179.7° |
| C4A | C4 | C5 | H4 | 180.0° | 179.9° |
| C4 | C4A | C7A | N1 | 178.9° | 180.0° |
| C4 | C4A | C7A | C7 | 0.1° | 0.2° |
| C4A | C4 | C5 | C6 | 0.3° | 0.1° |
| C4A | C4 | C5 | H5 | 179.7° | 179.7° |
| C7A | C4A | C4 | C5 | 0.1° | 0.0° |
| C4A | C7A | N1 | C7 | 178.7° | 179.7° |
| C4A | C7A | C7 | C6 | 0.0° | 0.4° |
| C7A | C4A | C4 | H4 | 179.9° | 180.0° |
| C4A | C7A | N1 | H12 | 179.7° | 180.0° |
| C4A | C7A | C7 | H7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.4° | 0.2° |
| C4 | C5 | C6 | H6 | 179.6° | 179.8° |
| N1 | C7A | C7 | C6 | 178.5° | 179.9° |
| C7A | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C7A | C7 | H7 | 1.5° | 0.3° |
| C7A | C7 | C6 | C5 | 0.3° | 0.4° |
| C7A | C7 | C6 | H7 | 180.0° | 179.5° |
| C7 | C7A | N1 | H12 | 1.0° | 0.3° |
| C7A | C7 | C6 | H6 | 179.7° | 179.5° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C7 | C6 | C5 | H5 | 179.6° | 179.9° |
| H5 | C5 | C4 | H4 | 0.3° | 0.2° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| H16 | C16 | C15 | H15 | 0.4° | 0.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.3° |
| H12 | N1 | C2 | H2 | 0.3° | 0.0° |
| H7 | C7 | C6 | H6 | 0.3° | 0.0° |
| H18 | C18 | C17 | H17 | 0.3° | 0.2° |
| H18 | C18 | C19 | H19 | 0.3° | 0.0° |
| H11 | C11 | N10 | H10 | 58.5° | 63.3° |
| H9 | N9 | N10 | H10 | 129.4° | 118.2° |
