CXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C26 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C19 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C1 | sing | 1.51Å | 1.60Å | |
| C10 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C4 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.31Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.53Å | 1.62Å | |
| C6 | C7 | sing | 1.53Å | 1.65Å | |
| C8 | C3 | sing | 1.54Å | 1.54Å | |
| C7 | C2 | sing | 1.54Å | 1.52Å | |
| C3 | N1 | sing | 1.49Å | 1.27Å | |
| C3 | C12 | sing | 1.55Å | 1.63Å | |
| C2 | N1 | sing | 1.49Å | 1.31Å | |
| C2 | C13 | sing | 1.55Å | 1.63Å | |
| N1 | C17 | sing | 1.47Å | 1.35Å | |
| C12 | C13 | sing | 1.54Å | 1.56Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C10 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H24 | sing | 1.08Å | 1.08Å | |
| C24 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C26 | C23 | 119.7° | 120.0° |
| C26 | C21 | C9 | 120.5° | 120.0° |
| C21 | C26 | H19 | 120.1° | 120.0° |
| C26 | C21 | H20 | 119.8° | 120.0° |
| C26 | C23 | C19 | 119.7° | 120.0° |
| C26 | C23 | H18 | 120.2° | 120.0° |
| C23 | C26 | H19 | 120.1° | 120.0° |
| C21 | C9 | C5 | 119.5° | 120.0° |
| C9 | C21 | H20 | 119.7° | 120.0° |
| C21 | C9 | H21 | 120.2° | 120.0° |
| C23 | C19 | C5 | 120.3° | 120.0° |
| C23 | C19 | H17 | 119.8° | 119.9° |
| C19 | C23 | H18 | 120.1° | 120.0° |
| C9 | C5 | C19 | 120.3° | 120.0° |
| C9 | C5 | C1 | 119.7° | 120.0° |
| C5 | C9 | H21 | 120.2° | 120.0° |
| C19 | C5 | C1 | 120.0° | 120.0° |
| C5 | C19 | H17 | 119.9° | 120.0° |
| C5 | C1 | C4 | 107.2° | 109.5° |
| C5 | C1 | O1 | 108.9° | 109.4° |
| C5 | C1 | H16 | 110.1° | 109.5° |
| C22 | C10 | C4 | 119.7° | 120.0° |
| C10 | C22 | C25 | 120.0° | 120.0° |
| C22 | C10 | H22 | 120.2° | 119.9° |
| C10 | C22 | H23 | 120.0° | 120.0° |
| C10 | C4 | C1 | 119.7° | 120.0° |
| C10 | C4 | C18 | 120.3° | 120.0° |
| C4 | C10 | H22 | 120.2° | 120.0° |
| C22 | C25 | C24 | 119.9° | 120.0° |
| C25 | C22 | H23 | 120.0° | 120.0° |
| C22 | C25 | H24 | 120.0° | 120.0° |
| C4 | C1 | O1 | 106.8° | 109.5° |
| C1 | C4 | C18 | 120.1° | 120.0° |
| C4 | C1 | H16 | 110.9° | 109.5° |
| C1 | O1 | C6 | 114.6° | 114.0° |
| O1 | C1 | H16 | 112.7° | 109.5° |
| C4 | C18 | C24 | 119.8° | 120.0° |
| C4 | C18 | H26 | 120.1° | 120.0° |
| O1 | C6 | C8 | 109.8° | 109.5° |
| O1 | C6 | C7 | 110.6° | 109.4° |
| O1 | C6 | H13 | 110.7° | 109.4° |
| C25 | C24 | C18 | 120.3° | 120.0° |
| C24 | C25 | H24 | 120.0° | 120.0° |
| C25 | C24 | H25 | 119.9° | 120.0° |
| C18 | C24 | H25 | 119.8° | 120.0° |
| C24 | C18 | H26 | 120.1° | 120.0° |
| C8 | C6 | C7 | 112.8° | 109.7° |
| C6 | C8 | C3 | 112.7° | 108.9° |
| C6 | C8 | H11 | 108.7° | 109.6° |
| C6 | C8 | H12 | 108.6° | 109.7° |
| C8 | C6 | H13 | 106.5° | 109.4° |
| C6 | C7 | C2 | 112.5° | 108.9° |
| C7 | C6 | H13 | 106.3° | 109.4° |
| C6 | C7 | H14 | 108.7° | 109.6° |
| C6 | C7 | H15 | 108.7° | 109.6° |
| C8 | C3 | N1 | 112.7° | 107.2° |
| C8 | C3 | C12 | 107.0° | 107.8° |
| C8 | C3 | H5 | 109.4° | 112.6° |
| C3 | C8 | H11 | 108.6° | 109.6° |
| C3 | C8 | H12 | 108.7° | 109.5° |
| C7 | C2 | N1 | 112.6° | 107.3° |
| C7 | C2 | C13 | 106.8° | 107.8° |
| C7 | C2 | H10 | 109.9° | 112.7° |
| C2 | C7 | H14 | 108.7° | 109.6° |
| C2 | C7 | H15 | 108.7° | 109.6° |
| N1 | C3 | C12 | 105.3° | 104.2° |
| C3 | N1 | C2 | 112.8° | 103.4° |
| C3 | N1 | C17 | 110.3° | 111.0° |
| N1 | C3 | H5 | 113.7° | 112.3° |
| C3 | C12 | C13 | 100.5° | 104.9° |
| C12 | C3 | H5 | 108.3° | 112.2° |
| C3 | C12 | H6 | 111.7° | 110.4° |
| C3 | C12 | H7 | 111.7° | 110.3° |
| N1 | C2 | C13 | 105.3° | 104.2° |
| C2 | N1 | C17 | 110.2° | 111.0° |
| N1 | C2 | H10 | 113.3° | 112.2° |
| C2 | C13 | C12 | 100.4° | 104.8° |
| C2 | C13 | H8 | 111.7° | 110.3° |
| C2 | C13 | H9 | 111.7° | 110.5° |
| C13 | C2 | H10 | 108.6° | 112.2° |
| N1 | C17 | H1 | 109.5° | 109.5° |
| N1 | C17 | H2 | 109.5° | 109.5° |
| N1 | C17 | H3 | 109.5° | 109.4° |
| C13 | C12 | H6 | 111.6° | 110.4° |
| C13 | C12 | H7 | 111.6° | 110.3° |
| C12 | C13 | H8 | 111.7° | 110.3° |
| C12 | C13 | H9 | 111.7° | 110.4° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.4° | 109.5° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 110.4° |
| H8 | C13 | H9 | 109.5° | 110.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C26 | C23 | H19 | 180.0° | 179.7° |
| C26 | C21 | C9 | H20 | 180.0° | 179.7° |
| C21 | C26 | C23 | C19 | 0.2° | 0.0° |
| C26 | C21 | C9 | C5 | 0.2° | 0.5° |
| C21 | C26 | C23 | H18 | 179.8° | 180.0° |
| C26 | C21 | C9 | H21 | 179.8° | 180.0° |
| C23 | C26 | C21 | C9 | 0.2° | 0.3° |
| C26 | C23 | C19 | H18 | 180.0° | 180.0° |
| C26 | C23 | C19 | C5 | 0.2° | 0.0° |
| C26 | C23 | C19 | H17 | 179.8° | 180.0° |
| C23 | C26 | C21 | H20 | 179.8° | 180.0° |
| C21 | C9 | C5 | H21 | 180.0° | 179.5° |
| C21 | C9 | C5 | C19 | 0.2° | 0.5° |
| C21 | C9 | C5 | C1 | 179.8° | 179.7° |
| C9 | C21 | C26 | H19 | 179.8° | 179.9° |
| C23 | C19 | C5 | C9 | 0.2° | 0.2° |
| C23 | C19 | C5 | H17 | 180.0° | 180.0° |
| C23 | C19 | C5 | C1 | 179.8° | 180.0° |
| C19 | C23 | C26 | H19 | 179.8° | 179.7° |
| C9 | C5 | C19 | C1 | 179.6° | 179.8° |
| C9 | C5 | C1 | C4 | 76.6° | 80.2° |
| C9 | C5 | C1 | O1 | 168.2° | 39.8° |
| C9 | C5 | C1 | H16 | 44.1° | 159.8° |
| C9 | C5 | C19 | H17 | 179.8° | 179.8° |
| C5 | C9 | C21 | H20 | 179.9° | 179.7° |
| C19 | C5 | C1 | C4 | 103.0° | 100.0° |
| C19 | C5 | C1 | O1 | 12.2° | 140.0° |
| C19 | C5 | C1 | H16 | 136.2° | 20.0° |
| C5 | C19 | C23 | H18 | 179.8° | 180.0° |
| C19 | C5 | C9 | H21 | 179.8° | 180.0° |
| C5 | C1 | C4 | C10 | 57.1° | 95.0° |
| C5 | C1 | C4 | O1 | 116.6° | 120.0° |
| C5 | C1 | C4 | H16 | 120.3° | 120.0° |
| C5 | C1 | O1 | H16 | 122.5° | 120.0° |
| C5 | C1 | C4 | C18 | 122.7° | 85.0° |
| C5 | C1 | O1 | C6 | 116.8° | 90.0° |
| C1 | C5 | C19 | H17 | 0.2° | 0.0° |
| C1 | C5 | C9 | H21 | 0.2° | 0.2° |
| C22 | C10 | C4 | H22 | 180.0° | 179.7° |
| C10 | C22 | C25 | H23 | 180.0° | 179.9° |
| C22 | C10 | C4 | C1 | 180.0° | 180.0° |
| C22 | C10 | C4 | C18 | 0.2° | 0.0° |
| C10 | C22 | C25 | C24 | 0.0° | 0.0° |
| C10 | C22 | C25 | H24 | 180.0° | 179.9° |
| C4 | C10 | C22 | C25 | 0.2° | 0.0° |
| C10 | C4 | C1 | C18 | 179.7° | 180.0° |
| C10 | C4 | C1 | O1 | 59.5° | 145.0° |
| C10 | C4 | C18 | C24 | 0.2° | 0.0° |
| C10 | C4 | C1 | H16 | 177.4° | 25.0° |
| C4 | C10 | C22 | H23 | 179.8° | 179.9° |
| C10 | C4 | C18 | H26 | 179.8° | 180.0° |
| C22 | C25 | C24 | H24 | 180.0° | 179.9° |
| C22 | C25 | C24 | C18 | 0.0° | 0.0° |
| C25 | C22 | C10 | H22 | 179.8° | 179.7° |
| C22 | C25 | C24 | H25 | 180.0° | 180.0° |
| C4 | C1 | O1 | H16 | 122.0° | 120.0° |
| C4 | C1 | O1 | C6 | 127.7° | 150.0° |
| C1 | C4 | C18 | C24 | 179.9° | 180.0° |
| C1 | C4 | C10 | H22 | 0.0° | 0.3° |
| C1 | C4 | C18 | H26 | 0.1° | 0.1° |
| O1 | C1 | C4 | C18 | 120.8° | 35.0° |
| C1 | O1 | C6 | C8 | 177.6° | 150.0° |
| C1 | O1 | C6 | C7 | 52.5° | 89.7° |
| C1 | O1 | C6 | H13 | 65.1° | 30.1° |
| C4 | C18 | C24 | C25 | 0.1° | 0.0° |
| C4 | C18 | C24 | H26 | 180.0° | 179.9° |
| C18 | C4 | C1 | H16 | 2.4° | 155.0° |
| C18 | C4 | C10 | H22 | 179.8° | 179.7° |
| C4 | C18 | C24 | H25 | 180.0° | 180.0° |
| O1 | C6 | C8 | C7 | 123.9° | 120.1° |
| O1 | C6 | C8 | H13 | 119.9° | 119.9° |
| O1 | C6 | C7 | H13 | 120.2° | 119.8° |
| O1 | C6 | C8 | C3 | 129.8° | 66.1° |
| O1 | C6 | C7 | C2 | 128.7° | 66.1° |
| O1 | C6 | C8 | H11 | 9.3° | 174.1° |
| O1 | C6 | C8 | H12 | 109.7° | 53.8° |
| O1 | C6 | C7 | H14 | 110.9° | 53.7° |
| O1 | C6 | C7 | H15 | 8.2° | 174.1° |
| C6 | O1 | C1 | H16 | 5.7° | 30.0° |
| C25 | C24 | C18 | H25 | 180.0° | 179.9° |
| C24 | C25 | C22 | H23 | 180.0° | 179.9° |
| C25 | C24 | C18 | H26 | 179.9° | 180.0° |
| C18 | C24 | C25 | H24 | 180.0° | 179.9° |
| C8 | C6 | C7 | H13 | 116.4° | 120.0° |
| C6 | C8 | C3 | H11 | 120.5° | 119.9° |
| C6 | C8 | C3 | H12 | 120.5° | 120.0° |
| C8 | C6 | C7 | C2 | 5.2° | 54.0° |
| C6 | C8 | C3 | N1 | 29.6° | 64.1° |
| C6 | C8 | C3 | C12 | 85.7° | 47.6° |
| C6 | C8 | C3 | H5 | 157.2° | 171.9° |
| C6 | C8 | H11 | H12 | 118.5° | 120.4° |
| C8 | C6 | C7 | H14 | 125.7° | 173.8° |
| C8 | C6 | C7 | H15 | 115.2° | 65.8° |
| C7 | C6 | C8 | C3 | 5.9° | 54.0° |
| C6 | C7 | C2 | H14 | 120.5° | 119.8° |
| C6 | C7 | C2 | H15 | 120.4° | 119.8° |
| C6 | C7 | C2 | N1 | 30.1° | 64.1° |
| C6 | C7 | C2 | C13 | 85.1° | 47.6° |
| C6 | C7 | C2 | H10 | 157.4° | 171.9° |
| C7 | C6 | C8 | H11 | 114.6° | 65.8° |
| C7 | C6 | C8 | H12 | 126.4° | 173.9° |
| C6 | C7 | H14 | H15 | 118.6° | 120.3° |
| C8 | C3 | N1 | C12 | 116.3° | 114.1° |
| C8 | C3 | N1 | H5 | 125.3° | 124.2° |
| C8 | C3 | C12 | H5 | 117.8° | 124.6° |
| C8 | C3 | N1 | C2 | 74.7° | 72.5° |
| C8 | C3 | N1 | C17 | 161.7° | 168.3° |
| C8 | C3 | C12 | C13 | 96.9° | 88.6° |
| C8 | C3 | C12 | H6 | 21.7° | 30.3° |
| C8 | C3 | C12 | H7 | 144.6° | 152.6° |
| C3 | C8 | H11 | H12 | 118.5° | 120.2° |
| C3 | C8 | C6 | H13 | 110.3° | 174.1° |
| C7 | C2 | N1 | C3 | 75.3° | 72.5° |
| C7 | C2 | N1 | C13 | 116.0° | 114.2° |
| C7 | C2 | N1 | H10 | 125.5° | 124.2° |
| C7 | C2 | C13 | H10 | 118.4° | 124.6° |
| C7 | C2 | N1 | C17 | 160.9° | 168.3° |
| C7 | C2 | C13 | C12 | 99.7° | 88.5° |
| C7 | C2 | C13 | H8 | 141.8° | 30.2° |
| C7 | C2 | C13 | H9 | 18.8° | 152.5° |
| C2 | C7 | C6 | H13 | 111.1° | 174.1° |
| C2 | C7 | H14 | H15 | 118.6° | 120.3° |
| N1 | C3 | C12 | H5 | 122.0° | 121.7° |
| C3 | N1 | C2 | C17 | 123.8° | 119.1° |
| C3 | N1 | C2 | C13 | 40.7° | 41.6° |
| N1 | C3 | C12 | C13 | 23.3° | 25.1° |
| C3 | N1 | C17 | H1 | 180.0° | 60.0° |
| C3 | N1 | C17 | H2 | 60.0° | 180.0° |
| C3 | N1 | C17 | H3 | 60.0° | 60.0° |
| N1 | C3 | C12 | H6 | 141.8° | 144.0° |
| N1 | C3 | C12 | H7 | 95.2° | 93.7° |
| C3 | N1 | C2 | H10 | 159.2° | 163.2° |
| N1 | C3 | C8 | H11 | 150.1° | 55.8° |
| N1 | C3 | C8 | H12 | 90.9° | 175.9° |
| C12 | C3 | N1 | C2 | 41.6° | 41.6° |
| C3 | C12 | C13 | C2 | 1.3° | 0.1° |
| C12 | C3 | N1 | C17 | 82.1° | 77.6° |
| C3 | C12 | C13 | H6 | 118.5° | 118.9° |
| C3 | C12 | C13 | H7 | 118.5° | 118.8° |
| C3 | C12 | H6 | H7 | 124.2° | 122.2° |
| C3 | C12 | C13 | H8 | 119.8° | 118.8° |
| C3 | C12 | C13 | H9 | 117.1° | 118.9° |
| C12 | C3 | C8 | H11 | 34.8° | 167.4° |
| C12 | C3 | C8 | H12 | 153.8° | 72.4° |
| N1 | C2 | C13 | H10 | 121.7° | 121.6° |
| N1 | C2 | C13 | C12 | 20.2° | 25.2° |
| C2 | N1 | C17 | H1 | 54.8° | 174.5° |
| C2 | N1 | C17 | H2 | 65.2° | 65.5° |
| C2 | N1 | C17 | H3 | 174.8° | 54.5° |
| C2 | N1 | C3 | H5 | 160.1° | 163.3° |
| N1 | C2 | C13 | H8 | 98.3° | 144.0° |
| N1 | C2 | C13 | H9 | 138.7° | 93.7° |
| N1 | C2 | C7 | H14 | 90.4° | 176.1° |
| N1 | C2 | C7 | H15 | 150.5° | 55.7° |
| C13 | C2 | N1 | C17 | 83.1° | 77.5° |
| C2 | C13 | C12 | H8 | 118.5° | 118.8° |
| C2 | C13 | C12 | H9 | 118.5° | 119.0° |
| C2 | C13 | C12 | H6 | 119.9° | 118.8° |
| C2 | C13 | C12 | H7 | 117.2° | 118.8° |
| C2 | C13 | H8 | H9 | 124.2° | 122.4° |
| C13 | C2 | C7 | H14 | 154.5° | 72.2° |
| C13 | C2 | C7 | H15 | 35.4° | 167.4° |
| N1 | C17 | H1 | H2 | 120.0° | 120.0° |
| N1 | C17 | H1 | H3 | 120.0° | 120.0° |
| N1 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | N1 | C3 | H5 | 36.4° | 44.1° |
| C17 | N1 | C2 | H10 | 35.5° | 44.1° |
| C13 | C12 | C3 | H5 | 145.3° | 146.8° |
| C13 | C12 | H6 | H7 | 124.1° | 122.3° |
| C12 | C13 | H8 | H9 | 124.3° | 122.3° |
| C12 | C13 | C2 | H10 | 141.8° | 146.8° |
| H1 | C17 | H2 | H3 | 119.9° | 120.0° |
| H5 | C3 | C12 | H6 | 96.2° | 94.2° |
| H5 | C3 | C12 | H7 | 26.8° | 28.0° |
| H5 | C3 | C8 | H11 | 82.3° | 68.2° |
| H5 | C3 | C8 | H12 | 36.7° | 52.0° |
| H6 | C12 | C13 | H8 | 121.6° | 0.1° |
| H6 | C12 | C13 | H9 | 1.4° | 122.2° |
| H7 | C12 | C13 | H8 | 1.3° | 122.4° |
| H7 | C12 | C13 | H9 | 124.3° | 0.1° |
| H8 | C13 | C2 | H10 | 23.4° | 94.4° |
| H9 | C13 | C2 | H10 | 99.7° | 27.9° |
| H10 | C2 | C7 | H14 | 36.9° | 52.2° |
| H10 | C2 | C7 | H15 | 82.2° | 68.3° |
| H11 | C8 | C6 | H13 | 129.2° | 54.2° |
| H12 | C8 | C6 | H13 | 10.1° | 66.1° |
| H13 | C6 | C7 | H14 | 9.3° | 66.1° |
| H13 | C6 | C7 | H15 | 128.4° | 54.3° |
| H17 | C19 | C23 | H18 | 0.2° | 0.0° |
| H18 | C23 | C26 | H19 | 0.2° | 0.3° |
| H19 | C26 | C21 | H20 | 0.2° | 0.3° |
| H20 | C21 | C9 | H21 | 0.2° | 0.2° |
| H22 | C10 | C22 | H23 | 0.2° | 0.4° |
| H23 | C22 | C25 | H24 | 0.0° | 0.0° |
| H24 | C25 | C24 | H25 | 0.0° | 0.0° |
| H25 | C24 | C18 | H26 | 0.1° | 0.1° |
