QKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N4 | C19 | doub | 1.30Å | 1.31Å | Aromatic |
| N4 | C18 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | N3 | sing | 1.35Å | 1.33Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| N2 | C14 | sing | 1.46Å | 1.46Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| N3 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C16 | sing | 1.46Å | 1.46Å | |
| C6 | C20 | doub | 1.42Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | O2 | doub | 1.22Å | 1.23Å | |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| N5 | C20 | sing | 1.33Å | 1.34Å | Aromatic |
| N5 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C20 | C9 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C8 | sing | 1.31Å | 1.30Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.6° | 117.0° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C2 | C3 | 124.7° | 119.9° |
| O1 | C2 | C22 | 115.3° | 119.9° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C3 | C2 | C22 | 119.9° | 120.2° |
| C2 | C3 | H20 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | H20 | 120.1° | 120.0° |
| C2 | C22 | C21 | 119.5° | 120.1° |
| C2 | C22 | H9 | 120.2° | 119.9° |
| C4 | C5 | C21 | 118.2° | 119.8° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C5 | C4 | H1 | 119.8° | 120.0° |
| C19 | N4 | C18 | 104.7° | 109.3° |
| N4 | C19 | N3 | 112.1° | 108.7° |
| N4 | C19 | H19 | 123.9° | 125.6° |
| N4 | C18 | C17 | 110.2° | 108.0° |
| N4 | C18 | H18 | 124.9° | 126.0° |
| C19 | N3 | C17 | 106.6° | 107.2° |
| C19 | N3 | C16 | 127.1° | 126.4° |
| N3 | C19 | H19 | 123.9° | 125.6° |
| C22 | C21 | C5 | 121.6° | 120.0° |
| C22 | C21 | H8 | 119.2° | 120.0° |
| C21 | C22 | H9 | 120.3° | 120.0° |
| C18 | C17 | N3 | 106.3° | 106.8° |
| C18 | C17 | H7 | 126.9° | 126.6° |
| C17 | C18 | H18 | 124.9° | 126.0° |
| C21 | C5 | C6 | 119.5° | 120.1° |
| C5 | C21 | H8 | 119.2° | 120.0° |
| C5 | C6 | C20 | 125.5° | 120.8° |
| C5 | C6 | C7 | 116.5° | 120.8° |
| C14 | N2 | C13 | 123.0° | 120.0° |
| N2 | C14 | C15 | 111.3° | 109.5° |
| N2 | C14 | H14 | 109.0° | 109.4° |
| N2 | C14 | H15 | 109.0° | 109.4° |
| C14 | N2 | H21 | 118.5° | 120.0° |
| N2 | C13 | O2 | 125.1° | 120.0° |
| N2 | C13 | C12 | 115.8° | 120.0° |
| C13 | N2 | H21 | 118.5° | 119.9° |
| C14 | C15 | C16 | 111.5° | 109.5° |
| C14 | C15 | H5 | 108.9° | 109.5° |
| C14 | C15 | H6 | 108.9° | 109.5° |
| C15 | C14 | H14 | 109.0° | 109.5° |
| C15 | C14 | H15 | 109.0° | 109.5° |
| C17 | N3 | C16 | 126.2° | 126.4° |
| N3 | C17 | H7 | 126.8° | 126.6° |
| N3 | C16 | C15 | 112.8° | 109.4° |
| N3 | C16 | H16 | 108.7° | 109.5° |
| N3 | C16 | H17 | 108.6° | 109.5° |
| C20 | C6 | C7 | 118.0° | 118.4° |
| C6 | C20 | N5 | 122.5° | 121.9° |
| C6 | C20 | C9 | 116.9° | 117.8° |
| C6 | C7 | N1 | 122.7° | 121.7° |
| C6 | C7 | H2 | 118.7° | 119.2° |
| O2 | C13 | C12 | 119.0° | 120.0° |
| C13 | C12 | N5 | 118.4° | 119.2° |
| C13 | C12 | C11 | 115.1° | 119.3° |
| C20 | N5 | C12 | 116.7° | 121.1° |
| N5 | C20 | C9 | 120.5° | 120.2° |
| N5 | C12 | C11 | 126.5° | 121.5° |
| C16 | C15 | H5 | 109.0° | 109.4° |
| C16 | C15 | H6 | 108.9° | 109.4° |
| C15 | C16 | H16 | 108.6° | 109.4° |
| C15 | C16 | H17 | 108.6° | 109.4° |
| C20 | C9 | C8 | 118.4° | 118.9° |
| C20 | C9 | C10 | 121.1° | 119.1° |
| C12 | C11 | C10 | 117.2° | 119.9° |
| C12 | C11 | H13 | 121.4° | 120.0° |
| C7 | N1 | C8 | 118.0° | 122.8° |
| N1 | C7 | H2 | 118.6° | 119.1° |
| C8 | C9 | C10 | 120.5° | 122.0° |
| C9 | C8 | N1 | 126.0° | 120.4° |
| C9 | C8 | H3 | 117.0° | 119.8° |
| C9 | C10 | C11 | 117.9° | 118.1° |
| C9 | C10 | H4 | 121.0° | 121.0° |
| N1 | C8 | H3 | 117.0° | 119.9° |
| C11 | C10 | H4 | 121.1° | 120.9° |
| C10 | C11 | H13 | 121.4° | 120.1° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 103.9° | 0.2° |
| C1 | O1 | C2 | C22 | 74.0° | 180.0° |
| O1 | C1 | H10 | H11 | 120.0° | 119.9° |
| O1 | C1 | H10 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | C3 | C22 | 177.8° | 179.8° |
| O1 | C2 | C3 | C4 | 178.5° | 179.8° |
| O1 | C2 | C22 | C21 | 178.6° | 180.0° |
| O1 | C2 | C22 | H9 | 1.4° | 0.0° |
| C2 | O1 | C1 | H10 | 180.0° | 60.0° |
| C2 | O1 | C1 | H11 | 60.0° | 59.9° |
| C2 | O1 | C1 | H12 | 60.0° | 180.0° |
| O1 | C2 | C3 | H20 | 1.5° | 0.2° |
| C2 | C3 | C4 | H20 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 2.9° | 0.4° |
| C3 | C2 | C22 | C21 | 0.6° | 0.2° |
| C2 | C3 | C4 | H1 | 177.2° | 179.7° |
| C3 | C2 | C22 | H9 | 179.4° | 179.7° |
| C4 | C3 | C2 | C22 | 0.7° | 0.4° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C21 | 6.4° | 0.2° |
| C3 | C4 | C5 | C6 | 175.9° | 179.8° |
| C2 | C22 | C21 | H9 | 180.0° | 180.0° |
| C2 | C22 | C21 | C5 | 3.1° | 0.0° |
| C2 | C22 | C21 | H8 | 176.9° | 179.9° |
| C22 | C2 | C3 | H20 | 179.3° | 180.0° |
| C4 | C5 | C21 | C22 | 6.6° | 0.0° |
| C4 | C5 | C21 | C6 | 169.8° | 180.0° |
| C4 | C5 | C6 | C20 | 113.5° | 130.0° |
| C4 | C5 | C6 | C7 | 69.1° | 50.1° |
| C4 | C5 | C21 | H8 | 173.5° | 180.0° |
| C5 | C4 | C3 | H20 | 177.1° | 180.0° |
| N4 | C19 | N3 | H19 | 180.0° | 179.5° |
| C19 | N4 | C18 | C17 | 0.1° | 0.3° |
| N4 | C19 | N3 | C17 | 0.1° | 0.4° |
| N4 | C19 | N3 | C16 | 179.0° | 179.8° |
| C19 | N4 | C18 | H18 | 179.9° | 179.7° |
| C18 | N4 | C19 | N3 | 0.0° | 0.5° |
| N4 | C18 | C17 | H18 | 180.0° | 180.0° |
| N4 | C18 | C17 | N3 | 0.1° | 0.1° |
| N4 | C18 | C17 | H7 | 179.9° | 180.0° |
| C18 | N4 | C19 | H19 | 180.0° | 180.0° |
| C19 | N3 | C17 | C18 | 0.1° | 0.2° |
| C19 | N3 | C17 | C16 | 179.1° | 179.8° |
| C19 | N3 | C16 | C15 | 53.8° | 89.7° |
| C19 | N3 | C17 | H7 | 179.9° | 179.7° |
| C19 | N3 | C16 | H16 | 66.7° | 30.2° |
| C19 | N3 | C16 | H17 | 174.3° | 150.3° |
| C22 | C21 | C5 | H8 | 180.0° | 179.9° |
| C22 | C21 | C5 | C6 | 176.3° | 180.0° |
| C18 | C17 | N3 | H7 | 180.0° | 179.9° |
| C18 | C17 | N3 | C16 | 179.0° | 180.0° |
| C21 | C5 | C6 | C20 | 77.1° | 50.0° |
| C21 | C5 | C6 | C7 | 100.3° | 129.9° |
| C21 | C5 | C4 | H1 | 173.6° | 180.0° |
| C5 | C21 | C22 | H9 | 176.9° | 180.0° |
| C5 | C6 | C20 | C7 | 177.3° | 179.9° |
| C5 | C6 | C20 | N5 | 1.9° | 0.0° |
| C5 | C6 | C20 | C9 | 178.1° | 179.9° |
| C5 | C6 | C7 | N1 | 178.9° | 180.0° |
| C6 | C5 | C4 | H1 | 4.1° | 0.1° |
| C5 | C6 | C7 | H2 | 1.1° | 0.1° |
| C6 | C5 | C21 | H8 | 3.7° | 0.1° |
| C14 | N2 | C13 | H21 | 180.0° | 180.0° |
| N2 | C14 | C15 | H14 | 120.2° | 120.0° |
| N2 | C14 | C15 | H15 | 120.2° | 120.0° |
| C14 | N2 | C13 | O2 | 99.3° | 0.0° |
| C14 | N2 | C13 | C12 | 83.3° | 180.0° |
| N2 | C14 | C15 | C16 | 118.9° | 180.0° |
| N2 | C14 | C15 | H5 | 120.8° | 60.0° |
| N2 | C14 | C15 | H6 | 1.4° | 60.0° |
| N2 | C14 | H14 | H15 | 119.1° | 119.9° |
| C13 | N2 | C14 | C15 | 22.1° | 180.0° |
| N2 | C13 | O2 | C12 | 177.3° | 180.0° |
| N2 | C13 | C12 | N5 | 2.3° | 0.0° |
| N2 | C13 | C12 | C11 | 177.2° | 180.0° |
| C13 | N2 | C14 | H14 | 142.4° | 60.0° |
| C13 | N2 | C14 | H15 | 98.2° | 60.0° |
| C14 | C15 | C16 | N3 | 56.5° | 180.0° |
| C14 | C15 | C16 | H5 | 120.3° | 120.0° |
| C14 | C15 | C16 | H6 | 120.3° | 120.0° |
| C14 | C15 | H5 | H6 | 119.0° | 120.1° |
| C15 | C14 | H14 | H15 | 119.2° | 120.1° |
| C14 | C15 | C16 | H16 | 64.0° | 60.0° |
| C14 | C15 | C16 | H17 | 177.0° | 60.0° |
| C15 | C14 | N2 | H21 | 157.9° | 0.0° |
| C17 | N3 | C16 | C15 | 127.2° | 90.1° |
| C17 | N3 | C16 | H16 | 112.3° | 150.0° |
| C17 | N3 | C16 | H17 | 6.7° | 29.9° |
| N3 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | N3 | C19 | H19 | 179.9° | 179.9° |
| N3 | C16 | C15 | H16 | 120.5° | 120.0° |
| N3 | C16 | C15 | H17 | 120.5° | 120.0° |
| N3 | C16 | C15 | H5 | 63.8° | 60.0° |
| N3 | C16 | C15 | H6 | 176.8° | 60.0° |
| C16 | N3 | C17 | H7 | 1.0° | 0.1° |
| N3 | C16 | H16 | H17 | 118.5° | 120.1° |
| C16 | N3 | C19 | H19 | 0.9° | 0.2° |
| C6 | C20 | N5 | C9 | 180.0° | 180.0° |
| C6 | C20 | N5 | C12 | 179.6° | 180.0° |
| C20 | C6 | C7 | N1 | 1.4° | 0.1° |
| C6 | C20 | C9 | C8 | 0.0° | 0.0° |
| C6 | C20 | C9 | C10 | 179.4° | 180.0° |
| C20 | C6 | C7 | H2 | 178.6° | 180.0° |
| C7 | C6 | C20 | N5 | 179.2° | 179.9° |
| C7 | C6 | C20 | C9 | 0.8° | 0.0° |
| C6 | C7 | N1 | H2 | 180.0° | 179.9° |
| C6 | C7 | N1 | C8 | 1.1° | 0.1° |
| O2 | C13 | C12 | N5 | 179.8° | 180.0° |
| O2 | C13 | C12 | C11 | 0.4° | 0.0° |
| O2 | C13 | N2 | H21 | 80.7° | 180.0° |
| C13 | C12 | N5 | C20 | 178.9° | 180.0° |
| C13 | C12 | N5 | C11 | 179.4° | 179.9° |
| C13 | C12 | C11 | C10 | 178.7° | 179.9° |
| C13 | C12 | C11 | H13 | 1.3° | 0.0° |
| C12 | C13 | N2 | H21 | 96.7° | 0.0° |
| C20 | N5 | C12 | C11 | 0.5° | 0.1° |
| N5 | C20 | C9 | C8 | 180.0° | 180.0° |
| N5 | C20 | C9 | C10 | 0.7° | 0.1° |
| C12 | N5 | C20 | C9 | 0.5° | 0.1° |
| N5 | C12 | C11 | C10 | 0.7° | 0.0° |
| N5 | C12 | C11 | H13 | 179.3° | 179.9° |
| C16 | C15 | H5 | H6 | 119.1° | 120.0° |
| C16 | C15 | C14 | H14 | 1.4° | 60.0° |
| C16 | C15 | C14 | H15 | 120.9° | 60.0° |
| C15 | C16 | H16 | H17 | 118.5° | 120.0° |
| C20 | C9 | C8 | C10 | 179.4° | 180.0° |
| C20 | C9 | C8 | N1 | 0.3° | 0.0° |
| C20 | C9 | C10 | C11 | 0.8° | 0.0° |
| C20 | C9 | C8 | H3 | 179.7° | 179.9° |
| C20 | C9 | C10 | H4 | 179.2° | 179.9° |
| C12 | C11 | C10 | C9 | 0.8° | 0.0° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 179.2° | 180.0° |
| C7 | N1 | C8 | C9 | 0.2° | 0.0° |
| C7 | N1 | C8 | H3 | 179.8° | 180.0° |
| C9 | C8 | N1 | H3 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 180.0° |
| C8 | C9 | C10 | H4 | 0.2° | 0.0° |
| C10 | C9 | C8 | N1 | 179.7° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | H3 | 0.3° | 0.0° |
| C9 | C10 | C11 | H13 | 179.2° | 179.9° |
| C8 | N1 | C7 | H2 | 178.9° | 180.0° |
| H1 | C4 | C3 | H20 | 2.9° | 0.2° |
| H4 | C10 | C11 | H13 | 0.8° | 0.1° |
| H5 | C15 | C14 | H14 | 119.0° | 59.9° |
| H5 | C15 | C14 | H15 | 0.6° | NaN° |
| H5 | C15 | C16 | H16 | 175.7° | 60.0° |
| H5 | C15 | C16 | H17 | 56.7° | 180.0° |
| H6 | C15 | C14 | H14 | 121.6° | 180.0° |
| H6 | C15 | C14 | H15 | 118.8° | 59.9° |
| H6 | C15 | C16 | H16 | 56.3° | 180.0° |
| H6 | C15 | C16 | H17 | 62.7° | 60.0° |
| H7 | C17 | C18 | H18 | 0.1° | 0.0° |
| H8 | C21 | C22 | H9 | 3.1° | 0.1° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C14 | N2 | H21 | 37.6° | 120.0° |
| H15 | C14 | N2 | H21 | 81.8° | 120.0° |
