CDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL25 | C1 | sing | 1.74Å | 1.74Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N10 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| C8 | N10 | sing | 1.34Å | 1.39Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O24 | C15 | sing | 1.36Å | 1.36Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | O21 | sing | 1.36Å | 1.40Å | |
| C17 | C18 | sing | 1.47Å | 1.50Å | |
| O20 | C18 | doub | 1.22Å | 1.27Å | |
| C18 | O19 | sing | 1.35Å | 1.26Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| C22 | O21 | sing | 1.43Å | 1.44Å | |
| C23 | C22 | sing | 1.53Å | 1.48Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| O24 | C23 | sing | 1.43Å | 1.49Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL25 | C1 | C6 | 117.7° | 120.1° |
| CL25 | C1 | C2 | 121.0° | 120.1° |
| C6 | C1 | C2 | 121.3° | 119.8° |
| C1 | C6 | C5 | 116.8° | 119.9° |
| C1 | C6 | H6 | 121.6° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.4° |
| C1 | C2 | H2 | 119.4° | 119.9° |
| C3 | C2 | H2 | 119.4° | 119.8° |
| C2 | C3 | C4 | 117.1° | 120.1° |
| C2 | C3 | H3 | 121.4° | 120.0° |
| C4 | C3 | H3 | 121.4° | 119.9° |
| C3 | C4 | C5 | 121.1° | 118.9° |
| C3 | C4 | N10 | 130.2° | 130.8° |
| C5 | C4 | N10 | 108.6° | 110.3° |
| C4 | C5 | C6 | 122.5° | 120.9° |
| C4 | C5 | C7 | 110.9° | 106.3° |
| C4 | N10 | C8 | 110.1° | 112.2° |
| C4 | N10 | C11 | 124.6° | 123.9° |
| C6 | C5 | C7 | 126.7° | 132.8° |
| C5 | C6 | H6 | 121.6° | 120.0° |
| C5 | C7 | C8 | 101.8° | 104.1° |
| C5 | C7 | H7 | 112.1° | 110.5° |
| C5 | C7 | H7A | 112.1° | 110.5° |
| C8 | C7 | H7 | 112.1° | 110.5° |
| C8 | C7 | H7A | 112.1° | 110.5° |
| C7 | C8 | O9 | 124.0° | 126.4° |
| C7 | C8 | N10 | 107.5° | 107.1° |
| H7 | C7 | H7A | 106.7° | 110.6° |
| O9 | C8 | N10 | 128.5° | 126.5° |
| C8 | N10 | C11 | 122.5° | 123.9° |
| N10 | C11 | C12 | 115.1° | 109.5° |
| N10 | C11 | H11 | 107.6° | 109.4° |
| N10 | C11 | H11A | 107.6° | 109.5° |
| C12 | C11 | H11 | 107.6° | 109.4° |
| C12 | C11 | H11A | 107.6° | 109.5° |
| C11 | C12 | C13 | 122.7° | 120.0° |
| C11 | C12 | C17 | 115.9° | 120.0° |
| H11 | C11 | H11A | 111.2° | 109.5° |
| C13 | C12 | C17 | 121.4° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.3° |
| C12 | C13 | H13 | 119.6° | 119.8° |
| C12 | C17 | C16 | 119.4° | 119.7° |
| C12 | C17 | C18 | 118.4° | 120.1° |
| C14 | C13 | H13 | 119.6° | 119.9° |
| C13 | C14 | C15 | 116.5° | 120.4° |
| C13 | C14 | H14 | 121.7° | 119.8° |
| C15 | C14 | H14 | 121.7° | 119.8° |
| C14 | C15 | O24 | 115.6° | 119.3° |
| C14 | C15 | C16 | 123.3° | 119.9° |
| O24 | C15 | C16 | 121.1° | 120.7° |
| C15 | O24 | C23 | 112.2° | 116.7° |
| C15 | C16 | C17 | 118.5° | 119.7° |
| C15 | C16 | O21 | 123.5° | 120.8° |
| C17 | C16 | O21 | 118.1° | 119.4° |
| C16 | C17 | C18 | 122.2° | 120.2° |
| C16 | O21 | C22 | 108.6° | 116.7° |
| C17 | C18 | O20 | 114.7° | 120.0° |
| C17 | C18 | O19 | 119.3° | 120.0° |
| O20 | C18 | O19 | 126.0° | 120.0° |
| C18 | O19 | HO19 | 109.5° | 117.0° |
| O21 | C22 | C23 | 107.0° | 108.2° |
| O21 | C22 | H22 | 110.3° | 109.7° |
| O21 | C22 | H22A | 110.3° | 109.7° |
| C23 | C22 | H22 | 110.3° | 109.7° |
| C23 | C22 | H22A | 110.3° | 109.7° |
| C22 | C23 | O24 | 108.6° | 108.3° |
| C22 | C23 | H23 | 109.8° | 109.7° |
| C22 | C23 | H23A | 109.8° | 109.7° |
| H22 | C22 | H22A | 108.7° | 109.7° |
| O24 | C23 | H23 | 109.8° | 109.6° |
| O24 | C23 | H23A | 109.8° | 109.8° |
| H23 | C23 | H23A | 109.1° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL25 | C1 | C6 | C2 | 179.8° | 179.6° |
| CL25 | C1 | C2 | C3 | 179.5° | 179.7° |
| CL25 | C1 | C2 | H2 | 0.5° | 0.3° |
| CL25 | C1 | C6 | C5 | 179.7° | 179.7° |
| CL25 | C1 | C6 | H6 | 0.3° | 0.3° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C6 | C1 | C2 | H2 | 179.3° | 179.9° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.2° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C2 | C3 | C4 | N10 | 178.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| C3 | C4 | C5 | N10 | 177.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | C7 | 178.1° | 180.0° |
| C3 | C4 | N10 | C8 | 171.0° | 179.9° |
| C3 | C4 | N10 | C11 | 27.6° | 0.0° |
| H3 | C3 | C4 | C5 | 178.5° | 180.0° |
| H3 | C3 | C4 | N10 | 1.2° | 0.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.3° | 180.0° |
| C4 | C5 | C7 | C8 | 6.2° | 0.0° |
| C4 | C5 | C7 | H7 | 113.8° | 118.6° |
| C4 | C5 | C7 | H7A | 126.2° | 118.6° |
| C5 | C4 | N10 | C8 | 6.5° | 0.1° |
| C5 | C4 | N10 | C11 | 154.9° | 180.0° |
| N10 | C4 | C5 | C6 | 179.6° | 180.0° |
| N10 | C4 | C5 | C7 | 0.3° | 0.1° |
| C4 | N10 | C8 | C7 | 10.4° | 0.1° |
| C4 | N10 | C8 | O9 | 168.8° | 180.0° |
| C4 | N10 | C8 | C11 | 161.8° | 179.9° |
| C4 | N10 | C11 | C12 | 73.8° | 85.4° |
| C4 | N10 | C11 | H11 | 166.2° | 154.6° |
| C4 | N10 | C11 | H11A | 46.2° | 34.6° |
| C6 | C5 | C7 | C8 | 173.7° | 180.0° |
| C6 | C5 | C7 | H7 | 66.3° | 61.4° |
| C6 | C5 | C7 | H7A | 53.7° | 61.4° |
| C7 | C5 | C6 | H6 | 0.8° | 0.0° |
| C5 | C7 | C8 | H7 | 120.0° | 118.6° |
| C5 | C7 | C8 | H7A | 120.0° | 118.6° |
| C5 | C7 | H7 | H7A | 123.1° | 122.7° |
| C5 | C7 | C8 | O9 | 169.4° | 180.0° |
| C5 | C7 | C8 | N10 | 9.9° | 0.0° |
| C8 | C7 | H7 | H7A | 123.1° | 122.7° |
| C7 | C8 | O9 | N10 | 179.1° | 180.0° |
| C7 | C8 | N10 | C11 | 151.4° | 180.0° |
| H7 | C7 | C8 | O9 | 70.6° | 61.4° |
| H7 | C7 | C8 | N10 | 110.1° | 118.7° |
| H7A | C7 | C8 | O9 | 49.4° | 61.4° |
| H7A | C7 | C8 | N10 | 129.9° | 118.6° |
| O9 | C8 | N10 | C11 | 29.3° | 0.1° |
| C8 | N10 | C11 | C12 | 85.4° | 94.5° |
| C8 | N10 | C11 | H11 | 34.6° | 25.5° |
| C8 | N10 | C11 | H11A | 154.6° | 145.5° |
| N10 | C11 | C12 | H11 | 120.0° | 120.0° |
| N10 | C11 | C12 | H11A | 120.0° | 120.0° |
| N10 | C11 | H11 | H11A | 117.7° | 120.0° |
| N10 | C11 | C12 | C13 | 42.9° | 5.7° |
| N10 | C11 | C12 | C17 | 137.7° | 174.6° |
| C12 | C11 | H11 | H11A | 117.7° | 120.0° |
| C11 | C12 | C13 | C17 | 179.4° | 179.7° |
| C11 | C12 | C13 | C14 | 179.6° | 179.9° |
| C11 | C12 | C13 | H13 | 0.4° | 0.0° |
| C11 | C12 | C17 | C16 | 179.3° | 179.7° |
| C11 | C12 | C17 | C18 | 0.9° | 0.0° |
| H11 | C11 | C12 | C13 | 77.1° | 114.3° |
| H11 | C11 | C12 | C17 | 102.3° | 65.5° |
| H11A | C11 | C12 | C13 | 162.9° | 125.7° |
| H11A | C11 | C12 | C17 | 17.7° | 54.5° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 1.2° | 0.6° |
| C13 | C12 | C17 | C18 | 179.6° | 179.8° |
| C17 | C12 | C13 | C14 | 1.0° | 0.3° |
| C17 | C12 | C13 | H13 | 179.0° | 179.7° |
| C12 | C17 | C16 | C15 | 0.5° | 0.5° |
| C12 | C17 | C16 | C18 | 178.3° | 179.6° |
| C12 | C17 | C16 | O21 | 179.4° | 180.0° |
| C12 | C17 | C18 | O20 | 82.5° | 94.8° |
| C12 | C17 | C18 | O19 | 96.5° | 85.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | O24 | 179.3° | 179.6° |
| C13 | C14 | C15 | C16 | 0.6° | 0.2° |
| H13 | C13 | C14 | C15 | 180.0° | 179.9° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| C14 | C15 | O24 | C16 | 178.7° | 179.8° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | O21 | 178.4° | 179.6° |
| C14 | C15 | O24 | C23 | 166.5° | 162.9° |
| H14 | C14 | C15 | O24 | 0.7° | 0.3° |
| H14 | C14 | C15 | C16 | 179.3° | 179.9° |
| O24 | C15 | C16 | C17 | 179.0° | 179.9° |
| O24 | C15 | C16 | O21 | 0.2° | 0.6° |
| C15 | O24 | C23 | C22 | 46.5° | 46.1° |
| C15 | O24 | C23 | H23 | 73.5° | 73.6° |
| C15 | O24 | C23 | H23A | 166.5° | 165.8° |
| C15 | C16 | C17 | O21 | 178.9° | 179.5° |
| C15 | C16 | C17 | C18 | 178.9° | 179.9° |
| C15 | C16 | O21 | C22 | 23.6° | 17.5° |
| C16 | C15 | O24 | C23 | 12.1° | 17.3° |
| C16 | C17 | C18 | O20 | 95.8° | 84.9° |
| C16 | C17 | C18 | O19 | 85.2° | 95.1° |
| C17 | C16 | O21 | C22 | 157.6° | 163.0° |
| O21 | C16 | C17 | C18 | 2.3° | 0.4° |
| C16 | O21 | C22 | C23 | 57.1° | 46.3° |
| C16 | O21 | C22 | H22 | 177.1° | 166.0° |
| C16 | O21 | C22 | H22A | 62.9° | 73.4° |
| C17 | C18 | O20 | O19 | 178.9° | 179.9° |
| C17 | C18 | O19 | HO19 | 178.9° | 175.0° |
| O20 | C18 | O19 | HO19 | 0.0° | 5.1° |
| O21 | C22 | C23 | H22 | 120.0° | 119.7° |
| O21 | C22 | C23 | H22A | 120.0° | 119.7° |
| O21 | C22 | H22 | H22A | 121.0° | 120.6° |
| O21 | C22 | C23 | O24 | 71.2° | 59.6° |
| O21 | C22 | C23 | H23 | 48.8° | 60.0° |
| O21 | C22 | C23 | H23A | 168.8° | 179.4° |
| C23 | C22 | H22 | H22A | 121.0° | 120.6° |
| C22 | C23 | O24 | H23 | 120.0° | 119.7° |
| C22 | C23 | O24 | H23A | 120.0° | 119.8° |
| C22 | C23 | H23 | H23A | 120.3° | 120.6° |
| H22 | C22 | C23 | O24 | 168.8° | 179.3° |
| H22 | C22 | C23 | H23 | 71.2° | 59.7° |
| H22 | C22 | C23 | H23A | 48.8° | 60.9° |
| H22A | C22 | C23 | O24 | 48.8° | 60.1° |
| H22A | C22 | C23 | H23 | 168.8° | 179.7° |
| H22A | C22 | C23 | H23A | 71.2° | 59.7° |
| O24 | C23 | H23 | H23A | 120.4° | 120.6° |
