QWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | N7 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.50Å | 1.51Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C17 | N18 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N18 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.38Å | |
| O22 | C19 | doub | 1.21Å | 1.23Å | |
| N1 | C19 | sing | 1.35Å | 1.35Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | N7 | 111.3° | 108.8° |
| C15 | C16 | C17 | 110.8° | 109.9° |
| C16 | C15 | H8 | 109.0° | 109.6° |
| C16 | C15 | H9 | 109.0° | 109.6° |
| C15 | C16 | H10 | 109.1° | 109.4° |
| C15 | C16 | H11 | 109.2° | 109.4° |
| C15 | N7 | C8 | 110.9° | 111.0° |
| C15 | N7 | C6 | 115.3° | 110.4° |
| N7 | C15 | H8 | 109.0° | 109.4° |
| N7 | C15 | H9 | 109.0° | 109.7° |
| N7 | C8 | C9 | 113.2° | 109.5° |
| C8 | N7 | C6 | 110.3° | 111.0° |
| N7 | C8 | H1 | 108.5° | 109.5° |
| N7 | C8 | H2 | 108.5° | 109.4° |
| C8 | C9 | C14 | 120.7° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | H1 | 108.5° | 109.5° |
| C9 | C8 | H2 | 108.5° | 109.5° |
| C5 | C6 | N7 | 110.9° | 110.4° |
| C6 | C5 | C4 | 122.8° | 119.4° |
| C6 | C5 | C17 | 122.5° | 122.0° |
| C5 | C6 | H19 | 109.1° | 109.3° |
| C5 | C6 | H20 | 109.1° | 109.3° |
| N7 | C6 | H19 | 109.1° | 109.4° |
| N7 | C6 | H20 | 109.1° | 109.3° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C14 | C9 | C10 | 118.5° | 120.0° |
| C9 | C14 | H7 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C4 | C5 | C17 | 114.7° | 118.6° |
| C5 | C4 | N3 | 124.3° | 119.2° |
| C5 | C4 | H18 | 117.9° | 120.4° |
| C5 | C17 | C16 | 121.2° | 121.7° |
| C5 | C17 | N18 | 122.7° | 119.1° |
| C4 | N3 | C2 | 115.7° | 120.7° |
| N3 | C4 | H18 | 117.8° | 120.3° |
| C16 | C17 | N18 | 115.9° | 119.2° |
| C17 | C16 | H10 | 109.2° | 109.3° |
| C17 | C16 | H11 | 109.1° | 109.4° |
| C17 | N18 | C2 | 116.1° | 120.8° |
| N3 | C2 | N18 | 126.4° | 121.5° |
| N3 | C2 | N1 | 118.4° | 119.2° |
| N18 | C2 | N1 | 115.2° | 119.3° |
| C2 | N1 | C19 | 126.9° | 120.0° |
| C2 | N1 | H17 | 116.6° | 120.0° |
| O22 | C19 | N1 | 123.9° | 120.0° |
| O22 | C19 | C20 | 122.3° | 120.0° |
| N1 | C19 | C20 | 113.8° | 120.0° |
| C19 | N1 | H17 | 116.6° | 120.0° |
| C21 | C20 | C19 | 112.3° | 109.5° |
| C21 | C20 | H12 | 108.8° | 109.5° |
| C21 | C20 | H13 | 108.8° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.4° |
| C20 | C21 | H16 | 109.4° | 109.4° |
| C19 | C20 | H12 | 108.8° | 109.5° |
| C19 | C20 | H13 | 108.8° | 109.5° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | H3 | 119.6° | 120.0° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C13 | C12 | H5 | 120.1° | 120.0° |
| C12 | C13 | H6 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H3 | 119.6° | 120.0° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C12 | C11 | H4 | 119.9° | 120.0° |
| C11 | C12 | H5 | 120.2° | 120.0° |
| H1 | C8 | H2 | 109.5° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.8° |
| H10 | C16 | H11 | 109.4° | 109.4° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H14 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H19 | C6 | H20 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | N7 | H8 | 120.3° | 119.7° |
| C16 | C15 | N7 | H9 | 120.3° | 119.8° |
| C16 | C15 | N7 | C8 | 170.6° | 165.5° |
| C16 | C15 | N7 | C6 | 63.2° | 71.0° |
| C15 | C16 | C17 | C5 | 20.1° | 17.0° |
| C15 | C16 | C17 | H10 | 120.2° | 120.1° |
| C15 | C16 | C17 | H11 | 120.2° | 120.1° |
| C15 | C16 | C17 | N18 | 162.8° | 163.4° |
| C16 | C15 | H8 | H9 | 119.2° | 120.5° |
| C15 | C16 | H10 | H11 | 119.4° | 119.8° |
| C15 | N7 | C8 | C6 | 128.9° | 123.2° |
| C15 | N7 | C8 | C9 | 78.2° | 170.0° |
| C15 | N7 | C6 | C5 | 42.9° | 52.3° |
| N7 | C15 | C16 | C17 | 48.1° | 50.2° |
| C15 | N7 | C8 | H1 | 161.2° | 49.9° |
| C15 | N7 | C8 | H2 | 42.3° | 70.0° |
| N7 | C15 | H8 | H9 | 119.1° | 120.4° |
| N7 | C15 | C16 | H10 | 72.1° | 69.9° |
| N7 | C15 | C16 | H11 | 168.3° | 170.3° |
| C15 | N7 | C6 | H19 | 163.1° | 172.6° |
| C15 | N7 | C6 | H20 | 77.3° | 67.9° |
| N7 | C8 | C9 | H1 | 120.5° | 120.1° |
| N7 | C8 | C9 | H2 | 120.6° | 120.0° |
| C8 | N7 | C6 | C5 | 169.4° | 175.8° |
| N7 | C8 | C9 | C14 | 101.9° | 90.3° |
| N7 | C8 | C9 | C10 | 76.3° | 89.9° |
| N7 | C8 | H1 | H2 | 118.3° | 119.9° |
| C8 | N7 | C15 | H8 | 69.1° | 74.9° |
| C8 | N7 | C15 | H9 | 50.3° | 45.6° |
| C8 | N7 | C6 | H19 | 70.4° | 63.9° |
| C8 | N7 | C6 | H20 | 49.2° | 55.6° |
| C9 | C8 | N7 | C6 | 152.8° | 66.8° |
| C8 | C9 | C14 | C10 | 178.2° | 179.8° |
| C8 | C9 | C14 | C13 | 178.4° | 179.7° |
| C8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | C8 | H1 | H2 | 118.3° | 120.0° |
| C8 | C9 | C10 | H3 | 0.7° | 0.0° |
| C8 | C9 | C14 | H7 | 1.6° | 0.1° |
| C5 | C6 | N7 | H19 | 120.2° | 120.3° |
| C5 | C6 | N7 | H20 | 120.2° | 120.3° |
| C6 | C5 | C4 | C17 | 179.3° | 179.5° |
| C6 | C5 | C4 | N3 | 178.8° | 179.7° |
| C6 | C5 | C17 | C16 | 2.8° | 0.8° |
| C6 | C5 | C17 | N18 | 179.7° | 179.6° |
| C6 | C5 | C4 | H18 | 1.2° | 0.3° |
| C5 | C6 | H19 | H20 | 119.4° | 119.5° |
| N7 | C6 | C5 | C4 | 167.8° | 162.8° |
| N7 | C6 | C5 | C17 | 12.9° | 17.7° |
| C6 | N7 | C8 | H1 | 32.3° | 173.1° |
| C6 | N7 | C8 | H2 | 86.6° | 53.2° |
| C6 | N7 | C15 | H8 | 57.2° | 48.7° |
| C6 | N7 | C15 | H9 | 176.5° | 169.2° |
| N7 | C6 | H19 | H20 | 119.4° | 119.6° |
| C9 | C14 | C13 | H7 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 2.8° | 0.5° |
| C14 | C9 | C10 | C11 | 2.5° | 0.2° |
| C14 | C9 | C8 | H1 | 137.6° | 29.8° |
| C14 | C9 | C8 | H2 | 18.7° | 149.8° |
| C14 | C9 | C10 | H3 | 177.5° | 179.8° |
| C9 | C14 | C13 | H6 | 177.2° | 179.7° |
| C13 | C14 | C9 | C10 | 3.4° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 1.2° | 0.2° |
| C14 | C13 | C12 | H5 | 178.8° | 179.8° |
| C5 | C4 | N3 | H18 | 180.0° | 180.0° |
| C4 | C5 | C17 | C16 | 177.8° | 179.7° |
| C4 | C5 | C17 | N18 | 0.9° | 0.1° |
| C5 | C4 | N3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | H19 | 47.6° | 42.5° |
| C4 | C5 | C6 | H20 | 72.0° | 77.0° |
| C17 | C5 | C4 | N3 | 0.6° | 0.2° |
| C5 | C17 | C16 | N18 | 177.1° | 179.5° |
| C5 | C17 | N18 | C2 | 2.1° | 0.1° |
| C5 | C17 | C16 | H10 | 100.1° | 103.1° |
| C5 | C17 | C16 | H11 | 140.3° | 137.1° |
| C17 | C5 | C4 | H18 | 179.4° | 179.8° |
| C17 | C5 | C6 | H19 | 133.1° | 138.0° |
| C17 | C5 | C6 | H20 | 107.3° | 102.5° |
| C4 | N3 | C2 | N18 | 0.6° | 0.2° |
| C4 | N3 | C2 | N1 | 179.8° | 179.9° |
| C16 | C17 | N18 | C2 | 179.2° | 179.5° |
| C17 | C16 | C15 | H8 | 72.2° | 69.3° |
| C17 | C16 | C15 | H9 | 168.4° | 170.1° |
| C17 | C16 | H10 | H11 | 119.4° | 119.8° |
| C17 | N18 | C2 | N3 | 2.0° | 0.3° |
| C17 | N18 | C2 | N1 | 178.8° | 180.0° |
| N18 | C17 | C16 | H10 | 77.1° | 76.4° |
| N18 | C17 | C16 | H11 | 42.5° | 43.3° |
| N3 | C2 | N18 | N1 | 179.2° | 179.7° |
| N3 | C2 | N1 | C19 | 2.3° | 0.3° |
| N3 | C2 | N1 | H17 | 177.7° | 179.7° |
| C2 | N3 | C4 | H18 | 179.3° | 180.0° |
| N18 | C2 | N1 | C19 | 178.5° | 180.0° |
| N18 | C2 | N1 | H17 | 1.5° | 0.0° |
| C2 | N1 | C19 | O22 | 1.0° | 0.0° |
| C2 | N1 | C19 | H17 | 180.0° | 180.0° |
| C2 | N1 | C19 | C20 | 179.0° | 180.0° |
| O22 | C19 | N1 | C20 | 178.0° | 180.0° |
| O22 | C19 | C20 | C21 | 4.2° | 0.0° |
| O22 | C19 | C20 | H12 | 124.7° | 120.0° |
| O22 | C19 | C20 | H13 | 116.2° | 120.0° |
| O22 | C19 | N1 | H17 | 179.0° | 180.0° |
| N1 | C19 | C20 | C21 | 173.8° | 180.0° |
| N1 | C19 | C20 | H12 | 53.4° | 60.0° |
| N1 | C19 | C20 | H13 | 65.8° | 60.0° |
| C21 | C20 | C19 | H12 | 120.4° | 120.0° |
| C21 | C20 | C19 | H13 | 120.4° | 120.0° |
| C21 | C20 | H12 | H13 | 118.7° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H16 | 120.0° | 119.9° |
| C20 | C21 | H15 | H16 | 120.0° | 119.9° |
| C19 | C20 | H12 | H13 | 118.7° | 120.0° |
| C19 | C20 | C21 | H14 | 180.0° | 60.0° |
| C19 | C20 | C21 | H15 | 60.0° | 60.0° |
| C19 | C20 | C21 | H16 | 60.0° | 180.0° |
| C20 | C19 | N1 | H17 | 1.0° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.0° | NaN° |
| C10 | C9 | C8 | H1 | 44.3° | 150.0° |
| C10 | C9 | C8 | H2 | 163.2° | 30.0° |
| C9 | C10 | C11 | H4 | 179.1° | 180.0° |
| C10 | C9 | C14 | H7 | 176.6° | 179.7° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | H4 | 179.7° | 180.0° |
| C12 | C13 | C14 | H7 | 177.2° | 179.7° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.7° | 180.0° |
| C12 | C11 | C10 | H3 | 179.0° | 180.0° |
| C11 | C12 | C13 | H6 | 178.8° | 180.0° |
| H3 | C10 | C11 | H4 | 0.9° | 0.0° |
| H4 | C11 | C12 | H5 | 0.3° | 0.0° |
| H5 | C12 | C13 | H6 | 1.2° | 0.0° |
| H6 | C13 | C14 | H7 | 2.8° | 0.1° |
| H8 | C15 | C16 | H10 | 167.6° | 170.6° |
| H8 | C15 | C16 | H11 | 48.0° | 50.8° |
| H9 | C15 | C16 | H10 | 48.2° | 50.0° |
| H9 | C15 | C16 | H11 | 71.4° | 69.8° |
| H12 | C20 | C21 | H14 | 59.6° | 180.0° |
| H12 | C20 | C21 | H15 | 60.4° | 60.0° |
| H12 | C20 | C21 | H16 | 179.6° | 60.0° |
| H13 | C20 | C21 | H14 | 59.6° | 59.9° |
| H13 | C20 | C21 | H15 | 179.5° | 180.0° |
| H13 | C20 | C21 | H16 | 60.4° | 60.0° |
| H14 | C21 | H15 | H16 | 120.0° | 120.0° |
