RKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C18 | sing | 1.39Å | 1.34Å | |
| N5 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C19 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C19 | sing | 1.39Å | 1.35Å | |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C6 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| C9 | C8 | sing | 1.53Å | 1.50Å | |
| N2 | C7 | sing | 1.32Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C3 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C18 | N5 | 116.3° | 119.6° |
| N4 | C18 | C17 | 121.7° | 119.6° |
| C18 | N4 | H5 | 109.5° | 120.1° |
| C18 | N4 | H6 | 109.5° | 120.0° |
| C18 | N5 | C19 | 119.4° | 121.8° |
| N5 | C18 | C17 | 122.0° | 120.8° |
| N5 | C19 | N6 | 117.1° | 119.6° |
| N5 | C19 | C20 | 121.6° | 120.8° |
| N6 | C19 | C20 | 121.3° | 119.7° |
| C19 | N6 | H8 | 109.5° | 120.0° |
| C19 | N6 | H9 | 109.5° | 120.0° |
| C18 | C17 | C16 | 119.2° | 119.1° |
| C18 | C17 | H19 | 120.4° | 120.4° |
| C13 | C14 | C15 | 121.1° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H16 | 120.0° | 120.0° |
| C13 | C14 | H17 | 119.4° | 120.0° |
| C14 | C15 | C10 | 118.4° | 119.9° |
| C15 | C14 | H17 | 119.5° | 119.9° |
| C14 | C15 | H18 | 120.8° | 120.0° |
| C19 | C20 | C16 | 119.7° | 119.1° |
| C19 | C20 | H20 | 120.2° | 120.4° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | H15 | 120.0° | 120.0° |
| C12 | C13 | H16 | 120.0° | 119.9° |
| C15 | C10 | C11 | 121.1° | 119.9° |
| C15 | C10 | O1 | 118.8° | 120.1° |
| C10 | C15 | H18 | 120.8° | 120.1° |
| C17 | C16 | C20 | 118.2° | 118.4° |
| C17 | C16 | C6 | 120.9° | 120.8° |
| C16 | C17 | H19 | 120.4° | 120.5° |
| C20 | C16 | C6 | 120.9° | 120.8° |
| C16 | C20 | H20 | 120.2° | 120.5° |
| C12 | C11 | C10 | 119.4° | 119.9° |
| C12 | C11 | H14 | 120.3° | 120.0° |
| C11 | C12 | H15 | 119.9° | 120.0° |
| C16 | C6 | N2 | 115.8° | 119.4° |
| C16 | C6 | C5 | 123.2° | 119.5° |
| C11 | C10 | O1 | 120.1° | 120.0° |
| C10 | C11 | H14 | 120.3° | 120.1° |
| C10 | O1 | C9 | 117.1° | 117.0° |
| N2 | C6 | C5 | 120.9° | 121.1° |
| C6 | N2 | C7 | 117.2° | 121.4° |
| C6 | C5 | C4 | 120.4° | 119.6° |
| C6 | C5 | H7 | 119.8° | 120.2° |
| O1 | C9 | C8 | 107.5° | 109.5° |
| O1 | C9 | H12 | 109.9° | 109.5° |
| O1 | C9 | H13 | 110.0° | 109.5° |
| C9 | C8 | N3 | 112.4° | 109.5° |
| C9 | C8 | H10 | 108.7° | 109.4° |
| C9 | C8 | H11 | 108.7° | 109.4° |
| C8 | C9 | H12 | 110.0° | 109.4° |
| C8 | C9 | H13 | 109.9° | 109.4° |
| N2 | C7 | N3 | 127.7° | 133.8° |
| N2 | C7 | C3 | 125.3° | 120.4° |
| C5 | C4 | C3 | 117.8° | 118.4° |
| C5 | C4 | H4 | 121.1° | 120.8° |
| C4 | C5 | H7 | 119.8° | 120.2° |
| N3 | C7 | C3 | 107.0° | 105.9° |
| C7 | N3 | C8 | 124.0° | 126.3° |
| C7 | N3 | C2 | 105.9° | 107.4° |
| C7 | C3 | C4 | 118.2° | 119.2° |
| C7 | C3 | N1 | 109.9° | 107.1° |
| C8 | N3 | C2 | 130.0° | 126.3° |
| N3 | C8 | H10 | 108.7° | 109.5° |
| N3 | C8 | H11 | 108.8° | 109.5° |
| C4 | C3 | N1 | 131.9° | 133.8° |
| C3 | C4 | H4 | 121.1° | 120.8° |
| N3 | C2 | N1 | 111.9° | 110.1° |
| N3 | C2 | C1 | 123.5° | 124.9° |
| C3 | N1 | C2 | 105.3° | 109.6° |
| N1 | C2 | C1 | 124.6° | 124.9° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | N4 | H6 | 109.5° | 119.9° |
| H8 | N6 | H9 | 109.5° | 120.0° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C18 | N5 | C17 | 179.3° | 180.0° |
| N4 | C18 | N5 | C19 | 179.4° | 180.0° |
| N4 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | N4 | H5 | H6 | 120.0° | 179.9° |
| N4 | C18 | C17 | H19 | 0.3° | 0.0° |
| C18 | N5 | C19 | N6 | 179.6° | 180.0° |
| C18 | N5 | C19 | C20 | 0.0° | 0.0° |
| N5 | C18 | C17 | C16 | 0.9° | 0.0° |
| N5 | C18 | N4 | H5 | 0.0° | 0.0° |
| N5 | C18 | N4 | H6 | 120.0° | 180.0° |
| N5 | C18 | C17 | H19 | 179.1° | 180.0° |
| N5 | C19 | N6 | C20 | 179.6° | 180.0° |
| C19 | N5 | C18 | C17 | 0.0° | 0.0° |
| N5 | C19 | C20 | C16 | 0.9° | 0.0° |
| N5 | C19 | N6 | H8 | 0.0° | 0.0° |
| N5 | C19 | N6 | H9 | 120.0° | 180.0° |
| N5 | C19 | C20 | H20 | 179.1° | 179.9° |
| N6 | C19 | C20 | C16 | 179.5° | 180.0° |
| C19 | N6 | H8 | H9 | 120.0° | 180.0° |
| N6 | C19 | C20 | H20 | 0.5° | 0.0° |
| C18 | C17 | C16 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | C20 | 1.8° | 0.0° |
| C18 | C17 | C16 | C6 | 178.5° | 180.0° |
| C17 | C18 | N4 | H5 | 179.3° | 180.0° |
| C17 | C18 | N4 | H6 | 60.6° | 0.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.7° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.4° | 0.6° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H15 | 179.6° | 179.9° |
| C13 | C14 | C15 | H18 | 179.6° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.4° |
| C14 | C15 | C10 | H18 | 180.0° | 179.4° |
| C14 | C15 | C10 | C11 | 0.1° | 0.6° |
| C14 | C15 | C10 | O1 | 178.9° | 179.7° |
| C15 | C14 | C13 | H16 | 179.4° | 179.7° |
| C19 | C20 | C16 | C17 | 1.8° | 0.0° |
| C19 | C20 | C16 | H20 | 180.0° | 180.0° |
| C19 | C20 | C16 | C6 | 178.5° | 180.0° |
| C20 | C19 | N6 | H8 | 179.6° | 180.0° |
| C20 | C19 | N6 | H9 | 59.6° | 0.0° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H14 | 179.9° | 179.9° |
| C12 | C13 | C14 | H17 | 179.4° | 180.0° |
| C15 | C10 | C11 | C12 | 0.4° | 0.4° |
| C15 | C10 | C11 | O1 | 178.7° | 179.7° |
| C15 | C10 | O1 | C9 | 101.3° | 0.3° |
| C15 | C10 | C11 | H14 | 179.6° | 179.8° |
| C10 | C15 | C14 | H17 | 179.7° | 179.7° |
| C17 | C16 | C20 | C6 | 176.7° | 180.0° |
| C17 | C16 | C6 | N2 | 10.9° | 0.0° |
| C17 | C16 | C6 | C5 | 173.2° | 179.9° |
| C17 | C16 | C20 | H20 | 178.2° | 179.9° |
| C20 | C16 | C6 | N2 | 165.7° | 180.0° |
| C20 | C16 | C6 | C5 | 10.2° | 0.0° |
| C20 | C16 | C17 | H19 | 178.2° | 180.0° |
| C12 | C11 | C10 | H14 | 180.0° | 179.8° |
| C12 | C11 | C10 | O1 | 179.1° | 180.0° |
| C11 | C12 | C13 | H16 | 179.6° | 180.0° |
| C16 | C6 | N2 | C5 | 176.0° | 180.0° |
| C16 | C6 | N2 | C7 | 179.4° | 180.0° |
| C16 | C6 | C5 | C4 | 178.5° | 179.9° |
| C16 | C6 | C5 | H7 | 1.5° | 0.0° |
| C6 | C16 | C17 | H19 | 1.5° | 0.0° |
| C6 | C16 | C20 | H20 | 1.5° | 0.0° |
| C11 | C10 | O1 | C9 | 80.0° | 179.9° |
| C10 | C11 | C12 | H15 | 179.9° | 179.9° |
| C11 | C10 | C15 | H18 | 179.9° | 179.9° |
| C10 | O1 | C9 | C8 | 126.7° | 180.0° |
| C10 | O1 | C9 | H12 | 113.5° | 60.0° |
| C10 | O1 | C9 | H13 | 7.0° | 60.0° |
| O1 | C10 | C11 | H14 | 0.9° | 0.1° |
| O1 | C10 | C15 | H18 | 1.1° | 0.3° |
| N2 | C6 | C5 | C4 | 2.8° | 0.1° |
| C6 | N2 | C7 | N3 | 179.2° | 180.0° |
| C6 | N2 | C7 | C3 | 2.6° | 0.0° |
| N2 | C6 | C5 | H7 | 177.2° | 179.9° |
| C5 | C6 | N2 | C7 | 3.4° | 0.1° |
| C6 | C5 | C4 | H7 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 1.1° | 0.1° |
| C6 | C5 | C4 | H4 | 178.9° | 180.0° |
| O1 | C9 | C8 | H12 | 119.7° | 120.0° |
| O1 | C9 | C8 | H13 | 119.7° | 120.0° |
| O1 | C9 | C8 | N3 | 161.1° | 180.0° |
| O1 | C9 | C8 | H10 | 40.7° | 60.0° |
| O1 | C9 | C8 | H11 | 78.4° | 60.0° |
| O1 | C9 | H12 | H13 | 120.9° | 120.1° |
| C9 | C8 | N3 | C7 | 34.4° | 90.0° |
| C9 | C8 | N3 | H10 | 120.5° | 120.0° |
| C9 | C8 | N3 | H11 | 120.4° | 120.0° |
| C9 | C8 | N3 | C2 | 148.6° | 90.0° |
| C9 | C8 | H10 | H11 | 118.6° | 119.9° |
| C8 | C9 | H12 | H13 | 120.9° | 119.9° |
| N2 | C7 | N3 | C3 | 178.4° | 180.0° |
| N2 | C7 | N3 | C8 | 1.3° | 0.0° |
| N2 | C7 | C3 | C4 | 1.0° | 0.0° |
| N2 | C7 | N3 | C2 | 178.9° | 180.0° |
| N2 | C7 | C3 | N1 | 179.3° | 180.0° |
| C5 | C4 | C3 | C7 | 0.2° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | N1 | 179.8° | 179.9° |
| C7 | N3 | C8 | C2 | 177.0° | 179.9° |
| N3 | C7 | C3 | C4 | 179.5° | 180.0° |
| N3 | C7 | C3 | N1 | 0.9° | 0.0° |
| C7 | N3 | C2 | N1 | 0.0° | 0.0° |
| C7 | N3 | C2 | C1 | 180.0° | 179.9° |
| C7 | N3 | C8 | H10 | 86.0° | 29.9° |
| C7 | N3 | C8 | H11 | 154.9° | 150.0° |
| C3 | C7 | N3 | C8 | 177.0° | 179.9° |
| C7 | C3 | C4 | N1 | 179.5° | 180.0° |
| C3 | C7 | N3 | C2 | 0.5° | 0.0° |
| C7 | C3 | N1 | C2 | 0.9° | 0.0° |
| C7 | C3 | C4 | H4 | 179.8° | 179.9° |
| C8 | N3 | C2 | N1 | 177.4° | 180.0° |
| C8 | N3 | C2 | C1 | 2.6° | 0.0° |
| N3 | C8 | H10 | H11 | 118.7° | 120.1° |
| N3 | C8 | C9 | H12 | 79.2° | 60.0° |
| N3 | C8 | C9 | H13 | 41.4° | 60.0° |
| C4 | C3 | N1 | C2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H7 | 178.9° | 180.0° |
| N3 | C2 | N1 | C3 | 0.6° | 0.0° |
| N3 | C2 | N1 | C1 | 180.0° | 179.9° |
| N3 | C2 | C1 | H1 | 180.0° | 90.0° |
| N3 | C2 | C1 | H2 | 60.0° | 30.0° |
| N3 | C2 | C1 | H3 | 60.0° | 150.0° |
| C2 | N3 | C8 | H10 | 91.0° | 150.0° |
| C2 | N3 | C8 | H11 | 28.1° | 29.9° |
| C3 | N1 | C2 | C1 | 179.4° | 179.9° |
| N1 | C3 | C4 | H4 | 0.3° | 0.1° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 29.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H7 | 1.1° | 0.1° |
| H10 | C8 | C9 | H12 | 160.4° | 60.1° |
| H10 | C8 | C9 | H13 | 79.0° | 180.0° |
| H11 | C8 | C9 | H12 | 41.3° | 180.0° |
| H11 | C8 | C9 | H13 | 161.9° | 60.1° |
| H14 | C11 | C12 | H15 | 0.1° | 0.1° |
| H15 | C12 | C13 | H16 | 0.4° | 0.0° |
| H16 | C13 | C14 | H17 | 0.6° | 0.0° |
| H17 | C14 | C15 | H18 | 0.3° | 0.3° |
