DQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.42Å | 1.40Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.40Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.33Å | |
| C12 | N1 | doub | 1.33Å | 1.40Å | Aromatic |
| C16 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C5 | sing | 1.43Å | 1.45Å | |
| C20 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C2 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C6 | O2 | sing | 1.43Å | 1.46Å | |
| O2 | C15 | sing | 1.36Å | 1.38Å | |
| C19 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.41Å | |
| C3 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.38Å | 1.33Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| N4 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| N4 | C13 | sing | 1.40Å | 1.35Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O4 | C11 | sing | 1.45Å | 1.45Å | |
| O4 | C9 | sing | 1.34Å | 1.37Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| N5 | C20 | doub | 1.34Å | 1.35Å | Aromatic |
| N5 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 120.2° | 118.4° |
| C2 | C1 | N2 | 118.8° | 120.8° |
| C1 | C2 | C20 | 118.0° | 118.3° |
| C1 | C2 | C22 | 122.7° | 122.0° |
| N1 | C1 | N2 | 121.1° | 120.9° |
| C1 | N1 | C12 | 119.0° | 121.4° |
| C1 | N2 | HN2 | 109.5° | 120.0° |
| C1 | N2 | HN2A | 109.5° | 120.0° |
| N1 | C12 | N3 | 120.0° | 118.6° |
| N1 | C12 | N5 | 119.9° | 122.8° |
| C16 | O1 | C5 | 115.0° | 117.0° |
| O1 | C16 | C15 | 116.5° | 120.0° |
| O1 | C16 | C17 | 123.3° | 120.0° |
| O1 | C5 | H5 | 109.5° | 109.4° |
| O1 | C5 | H5A | 109.5° | 109.4° |
| O1 | C5 | H5B | 109.5° | 109.5° |
| C20 | C2 | C22 | 119.3° | 119.7° |
| C2 | C20 | N5 | 120.7° | 118.8° |
| C2 | C20 | C21 | 119.9° | 119.3° |
| C2 | C22 | C3 | 121.0° | 119.5° |
| C2 | C22 | H22 | 119.5° | 120.3° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| C6 | O2 | C15 | 115.0° | 117.0° |
| O2 | C6 | C7 | 111.3° | 109.5° |
| O2 | C6 | H6 | 108.9° | 109.5° |
| O2 | C6 | H6A | 108.9° | 109.5° |
| O2 | C15 | C14 | 123.9° | 120.0° |
| O2 | C15 | C16 | 116.6° | 120.0° |
| C19 | C3 | C4 | 122.2° | 119.6° |
| C19 | C3 | C22 | 119.0° | 120.9° |
| C3 | C19 | C21 | 120.3° | 121.0° |
| C3 | C19 | H19 | 119.9° | 119.5° |
| C4 | C3 | C22 | 118.7° | 119.5° |
| C3 | C4 | N4 | 114.7° | 109.4° |
| C3 | C4 | H4 | 107.7° | 109.4° |
| C3 | C4 | H4A | 107.8° | 109.4° |
| C3 | C22 | H22 | 119.5° | 120.2° |
| C12 | N3 | HN3 | 109.5° | 120.0° |
| C12 | N3 | HN3A | 109.5° | 120.1° |
| N3 | C12 | N5 | 120.2° | 118.6° |
| HN3 | N3 | HN3A | 109.5° | 119.9° |
| O3 | C9 | O4 | 123.9° | 120.0° |
| O3 | C9 | C8 | 121.3° | 120.0° |
| N4 | C4 | H4 | 107.8° | 109.5° |
| N4 | C4 | H4A | 107.8° | 109.5° |
| C4 | N4 | C13 | 125.4° | 119.9° |
| C4 | N4 | HN4 | 104.5° | 120.0° |
| H4 | C4 | H4A | 111.1° | 109.5° |
| C13 | N4 | HN4 | 104.5° | 120.1° |
| N4 | C13 | C14 | 118.7° | 119.9° |
| N4 | C13 | C18 | 121.7° | 120.1° |
| C11 | O4 | C9 | 111.9° | 117.0° |
| O4 | C11 | C10 | 109.9° | 109.4° |
| O4 | C11 | H11 | 109.3° | 109.5° |
| O4 | C11 | H11A | 109.3° | 109.5° |
| O4 | C9 | C8 | 114.8° | 120.0° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.4° | 109.5° |
| C20 | N5 | C12 | 122.2° | 120.4° |
| N5 | C20 | C21 | 119.4° | 121.9° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H6A | 108.9° | 109.5° |
| C6 | C7 | C8 | 111.2° | 109.5° |
| C6 | C7 | H7 | 108.9° | 109.4° |
| C6 | C7 | H7A | 108.9° | 109.4° |
| H6 | C6 | H6A | 110.1° | 109.4° |
| C8 | C7 | H7 | 108.9° | 109.5° |
| C8 | C7 | H7A | 108.9° | 109.5° |
| C7 | C8 | C9 | 112.4° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C7 | C8 | H8A | 108.5° | 109.5° |
| H7 | C7 | H7A | 110.0° | 109.5° |
| C9 | C8 | H8 | 108.5° | 109.5° |
| C9 | C8 | H8A | 108.5° | 109.4° |
| H8 | C8 | H8A | 110.4° | 109.5° |
| C11 | C10 | H10 | 109.5° | 109.5° |
| C11 | C10 | H10A | 109.5° | 109.5° |
| C11 | C10 | H10B | 109.4° | 109.5° |
| C10 | C11 | H11 | 109.3° | 109.4° |
| C10 | C11 | H11A | 109.3° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| H11 | C11 | H11A | 109.6° | 109.5° |
| C14 | C13 | C18 | 119.5° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | H14 | 119.8° | 120.1° |
| C13 | C18 | C17 | 120.3° | 120.1° |
| C13 | C18 | H18 | 119.8° | 119.9° |
| C15 | C14 | H14 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.5° | 119.9° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C21 | C19 | H19 | 119.9° | 119.5° |
| C19 | C21 | C20 | 120.5° | 119.6° |
| C19 | C21 | H21 | 119.7° | 120.2° |
| C20 | C21 | H21 | 119.7° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | N2 | 179.4° | 179.7° |
| C2 | C1 | N1 | C12 | 0.4° | 0.3° |
| C1 | C2 | C20 | C22 | 179.8° | 179.9° |
| C2 | C1 | N2 | HN2 | 179.4° | 179.7° |
| C2 | C1 | N2 | HN2A | 60.6° | 0.3° |
| C1 | C2 | C22 | C3 | 179.7° | 180.0° |
| C1 | C2 | C20 | N5 | 0.3° | 0.0° |
| C1 | C2 | C20 | C21 | 179.9° | 179.7° |
| C1 | C2 | C22 | H22 | 0.3° | 0.1° |
| N1 | C1 | C2 | C20 | 0.5° | 0.3° |
| N1 | C1 | C2 | C22 | 179.7° | 179.8° |
| N1 | C1 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C1 | N2 | HN2A | 120.0° | 179.9° |
| C1 | N1 | C12 | N3 | 179.8° | 179.9° |
| C1 | N1 | C12 | N5 | 0.1° | 0.0° |
| N2 | C1 | N1 | C12 | 179.8° | 180.0° |
| N2 | C1 | C2 | C20 | 179.9° | 180.0° |
| N2 | C1 | C2 | C22 | 0.3° | 0.1° |
| C1 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| N1 | C12 | N3 | N5 | 179.9° | 179.9° |
| N1 | C12 | N3 | HN3 | 0.0° | 180.0° |
| N1 | C12 | N3 | HN3A | 120.0° | 0.0° |
| N1 | C12 | N5 | C20 | 0.1° | 0.3° |
| O1 | C16 | C15 | O2 | 0.3° | 0.1° |
| C16 | O1 | C5 | H5 | 180.0° | 180.0° |
| C16 | O1 | C5 | H5A | 60.0° | 60.1° |
| C16 | O1 | C5 | H5B | 60.0° | 59.9° |
| O1 | C16 | C15 | C14 | 179.7° | 180.0° |
| O1 | C16 | C15 | C17 | 179.6° | 179.9° |
| O1 | C16 | C17 | C18 | 179.8° | 179.7° |
| O1 | C16 | C17 | H17 | 0.2° | 0.1° |
| O1 | C5 | H5 | H5A | 120.0° | 119.9° |
| O1 | C5 | H5 | H5B | 120.0° | 120.1° |
| O1 | C5 | H5A | H5B | 120.0° | 120.0° |
| C5 | O1 | C16 | C15 | 145.2° | 180.0° |
| C5 | O1 | C16 | C17 | 35.2° | 0.1° |
| C20 | C2 | C22 | C3 | 0.1° | 0.0° |
| C2 | C20 | N5 | C21 | 179.9° | 179.8° |
| C2 | C20 | N5 | C12 | 0.0° | 0.3° |
| C2 | C20 | C21 | C19 | 0.1° | 0.2° |
| C2 | C20 | C21 | H21 | 179.9° | 179.8° |
| C20 | C2 | C22 | H22 | 179.9° | 180.0° |
| C2 | C22 | C3 | C19 | 0.2° | 0.3° |
| C2 | C22 | C3 | C4 | 179.9° | 180.0° |
| C2 | C22 | C3 | H22 | 180.0° | 179.9° |
| C22 | C2 | C20 | N5 | 179.9° | 180.0° |
| C22 | C2 | C20 | C21 | 0.0° | 0.2° |
| O2 | C6 | C7 | H6 | 120.0° | 120.0° |
| O2 | C6 | C7 | H6A | 120.0° | 120.0° |
| O2 | C6 | H6 | H6A | 119.2° | 120.0° |
| O2 | C6 | C7 | C8 | 64.8° | 180.0° |
| O2 | C6 | C7 | H7 | 55.2° | 60.0° |
| O2 | C6 | C7 | H7A | 175.2° | 60.0° |
| C6 | O2 | C15 | C14 | 0.3° | 0.0° |
| C6 | O2 | C15 | C16 | 179.7° | 179.9° |
| C15 | O2 | C6 | C7 | 123.8° | 180.0° |
| C15 | O2 | C6 | H6 | 116.2° | 60.0° |
| C15 | O2 | C6 | H6A | 3.8° | 60.0° |
| O2 | C15 | C14 | C13 | 180.0° | 180.0° |
| O2 | C15 | C14 | C16 | 180.0° | 179.9° |
| O2 | C15 | C14 | H14 | 0.0° | 0.0° |
| O2 | C15 | C16 | C17 | 179.9° | 180.0° |
| C19 | C3 | C4 | C22 | 179.7° | 179.7° |
| C19 | C3 | C4 | N4 | 2.0° | 89.7° |
| C19 | C3 | C4 | H4 | 118.0° | 30.3° |
| C19 | C3 | C4 | H4A | 122.0° | 150.3° |
| C3 | C19 | C21 | H19 | 180.0° | 179.9° |
| C3 | C19 | C21 | C20 | 0.0° | 0.1° |
| C3 | C19 | C21 | H21 | 180.0° | 179.9° |
| C19 | C3 | C22 | H22 | 179.8° | 179.7° |
| C3 | C4 | N4 | H4 | 120.0° | 119.9° |
| C3 | C4 | N4 | H4A | 120.0° | 120.0° |
| C3 | C4 | H4 | H4A | 117.8° | 119.9° |
| C3 | C4 | N4 | C13 | 74.8° | 180.0° |
| C3 | C4 | N4 | HN4 | 165.2° | 0.0° |
| C4 | C3 | C19 | C21 | 179.8° | 180.0° |
| C4 | C3 | C19 | H19 | 0.2° | 0.1° |
| C4 | C3 | C22 | H22 | 0.1° | 0.1° |
| C22 | C3 | C4 | N4 | 178.4° | 90.0° |
| C22 | C3 | C4 | H4 | 61.6° | 150.0° |
| C22 | C3 | C4 | H4A | 58.4° | 30.0° |
| C22 | C3 | C19 | C21 | 0.1° | 0.4° |
| C22 | C3 | C19 | H19 | 179.8° | 179.7° |
| C12 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N3 | C12 | N5 | C20 | 180.0° | 179.8° |
| HN3 | N3 | C12 | N5 | 179.9° | 0.1° |
| HN3A | N3 | C12 | N5 | 60.1° | 179.9° |
| O3 | C9 | O4 | C11 | 56.4° | 0.0° |
| O3 | C9 | O4 | C8 | 179.2° | 179.9° |
| O3 | C9 | C8 | C7 | 60.4° | 0.1° |
| O3 | C9 | C8 | H8 | 59.6° | 120.0° |
| O3 | C9 | C8 | H8A | 179.6° | 120.0° |
| N4 | C4 | H4 | H4A | 117.9° | 120.1° |
| C4 | N4 | C13 | HN4 | 120.0° | 180.0° |
| C4 | N4 | C13 | C14 | 161.3° | 179.7° |
| C4 | N4 | C13 | C18 | 18.1° | 0.0° |
| H4 | C4 | N4 | C13 | 45.2° | 60.1° |
| H4 | C4 | N4 | HN4 | 74.8° | 119.9° |
| H4A | C4 | N4 | C13 | 165.2° | 60.1° |
| H4A | C4 | N4 | HN4 | 45.2° | 120.0° |
| N4 | C13 | C14 | C18 | 179.4° | 179.7° |
| N4 | C13 | C14 | C15 | 179.5° | 180.0° |
| N4 | C13 | C14 | H14 | 0.5° | 0.1° |
| N4 | C13 | C18 | C17 | 179.6° | 179.8° |
| N4 | C13 | C18 | H18 | 0.4° | 0.0° |
| HN4 | N4 | C13 | C14 | 78.7° | 0.2° |
| HN4 | N4 | C13 | C18 | 101.9° | 180.0° |
| C11 | O4 | C9 | C8 | 122.7° | 180.0° |
| O4 | C11 | C10 | H11 | 120.0° | 120.0° |
| O4 | C11 | C10 | H11A | 120.0° | 120.0° |
| O4 | C11 | C10 | H10 | 180.0° | 60.0° |
| O4 | C11 | C10 | H10A | 60.0° | 180.0° |
| O4 | C11 | C10 | H10B | 60.0° | 60.1° |
| O4 | C11 | H11 | H11A | 119.8° | 120.1° |
| O4 | C9 | C8 | C7 | 120.4° | 180.0° |
| O4 | C9 | C8 | H8 | 119.6° | 59.9° |
| O4 | C9 | C8 | H8A | 0.4° | 60.0° |
| C9 | O4 | C11 | C10 | 130.3° | 180.0° |
| C9 | O4 | C11 | H11 | 109.7° | 60.0° |
| C9 | O4 | C11 | H11A | 10.3° | 60.1° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| N5 | C20 | C21 | C19 | 179.9° | 179.9° |
| N5 | C20 | C21 | H21 | 0.0° | 0.1° |
| C12 | N5 | C20 | C21 | 179.8° | 180.0° |
| C7 | C6 | H6 | H6A | 119.3° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 119.3° | 120.0° |
| C6 | C7 | C8 | C9 | 89.7° | 180.0° |
| C6 | C7 | C8 | H8 | 30.3° | 60.0° |
| C6 | C7 | C8 | H8A | 150.3° | 60.0° |
| H6 | C6 | C7 | C8 | 175.2° | 59.9° |
| H6 | C6 | C7 | H7 | 64.8° | 180.0° |
| H6 | C6 | C7 | H7A | 55.2° | 60.0° |
| H6A | C6 | C7 | C8 | 55.2° | 60.0° |
| H6A | C6 | C7 | H7 | 175.2° | 60.0° |
| H6A | C6 | C7 | H7A | 64.8° | 180.0° |
| C8 | C7 | H7 | H7A | 119.3° | 120.1° |
| C7 | C8 | C9 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8A | 118.8° | 120.1° |
| H7 | C7 | C8 | C9 | 150.3° | 60.0° |
| H7 | C7 | C8 | H8 | 89.7° | 180.0° |
| H7 | C7 | C8 | H8A | 30.3° | 59.9° |
| H7A | C7 | C8 | C9 | 30.4° | 60.1° |
| H7A | C7 | C8 | H8 | 150.3° | 60.0° |
| H7A | C7 | C8 | H8A | 89.7° | 180.0° |
| C9 | C8 | H8 | H8A | 118.8° | 119.9° |
| C11 | C10 | H10 | H10A | 120.0° | 120.0° |
| C11 | C10 | H10 | H10B | 120.0° | 120.0° |
| C11 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 119.8° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 60.0° | 60.0° |
| H10 | C10 | C11 | H11A | 60.0° | 180.0° |
| H10A | C10 | C11 | H11 | 180.0° | 60.1° |
| H10A | C10 | C11 | H11A | 60.0° | 60.0° |
| H10B | C10 | C11 | H11 | 60.0° | 180.0° |
| H10B | C10 | C11 | H11A | 180.0° | 60.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C14 | C13 | C18 | C17 | 0.2° | 0.5° |
| C14 | C13 | C18 | H18 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 0.0° | 0.3° |
| C18 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C18 | C17 | C16 | 0.3° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| H14 | C14 | C15 | C16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 179.7° | 179.7° |
| H17 | C17 | C18 | H18 | 0.3° | 0.1° |
| C19 | C21 | C20 | H21 | 180.0° | 180.0° |
| H19 | C19 | C21 | C20 | 180.0° | 180.0° |
| H19 | C19 | C21 | H21 | 0.0° | 0.0° |
