21Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C5 | sing | 1.51Å | 1.49Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C5 | N6 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| O19 | S18 | doub | 1.42Å | 1.45Å | |
| C22 | N21 | sing | 1.46Å | 1.48Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| O28 | C27 | doub | 1.21Å | 1.22Å | |
| C4 | C27 | sing | 1.47Å | 1.44Å | |
| C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.47Å | 1.43Å | |
| C7 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.53Å | 1.51Å | |
| C24 | N21 | sing | 1.46Å | 1.48Å | |
| C8 | N10 | sing | 1.35Å | 1.37Å | |
| N21 | S18 | sing | 1.66Å | 1.71Å | |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| S18 | C13 | sing | 1.76Å | 1.80Å | |
| S18 | O20 | doub | 1.42Å | 1.46Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| N10 | C11 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| N10 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C5 | N6 | 119.1° | 125.8° |
| C26 | C5 | C4 | 133.4° | 125.8° |
| C5 | C26 | H15 | 109.5° | 109.5° |
| C5 | C26 | H16 | 109.4° | 109.4° |
| C5 | C26 | H17 | 109.5° | 109.4° |
| C23 | C22 | N21 | 110.5° | 109.5° |
| C23 | C22 | H11 | 109.2° | 109.5° |
| C23 | C22 | H12 | 109.2° | 109.5° |
| C22 | C23 | H21 | 109.5° | 109.5° |
| C22 | C23 | H22 | 109.5° | 109.5° |
| C22 | C23 | H23 | 109.5° | 109.5° |
| N6 | C5 | C4 | 107.5° | 108.4° |
| C5 | N6 | C7 | 110.7° | 109.3° |
| C5 | N6 | H6 | 124.6° | 125.3° |
| C5 | C4 | C27 | 122.8° | 126.5° |
| C5 | C4 | C3 | 107.1° | 107.0° |
| N6 | C7 | C8 | 119.4° | 125.8° |
| N6 | C7 | C3 | 107.1° | 108.4° |
| C7 | N6 | H6 | 124.6° | 125.3° |
| O19 | S18 | N21 | 107.4° | 106.4° |
| O19 | S18 | C13 | 111.8° | 106.4° |
| O19 | S18 | O20 | 122.3° | 123.2° |
| C22 | N21 | C24 | 113.9° | 120.0° |
| C22 | N21 | S18 | 116.9° | 120.0° |
| N21 | C22 | H11 | 109.2° | 109.5° |
| N21 | C22 | H12 | 109.2° | 109.5° |
| O9 | C8 | C7 | 120.9° | 120.0° |
| O9 | C8 | N10 | 123.4° | 120.0° |
| O28 | C27 | C4 | 122.6° | 120.0° |
| O28 | C27 | C29 | 119.9° | 120.0° |
| C27 | C4 | C3 | 130.0° | 126.5° |
| C4 | C27 | C29 | 117.5° | 120.0° |
| C4 | C3 | C7 | 107.5° | 106.9° |
| C4 | C3 | C2 | 126.4° | 126.5° |
| C27 | C29 | H18 | 109.5° | 109.5° |
| C27 | C29 | H19 | 109.4° | 109.5° |
| C27 | C29 | H20 | 109.4° | 109.5° |
| C8 | C7 | C3 | 133.4° | 125.8° |
| C7 | C8 | N10 | 115.7° | 120.0° |
| C7 | C3 | C2 | 126.0° | 126.5° |
| C25 | C24 | N21 | 108.5° | 109.5° |
| C25 | C24 | H13 | 109.7° | 109.5° |
| C25 | C24 | H14 | 109.7° | 109.5° |
| C24 | C25 | H24 | 109.5° | 109.5° |
| C24 | C25 | H25 | 109.5° | 109.4° |
| C24 | C25 | H26 | 109.5° | 109.5° |
| C24 | N21 | S18 | 116.4° | 120.0° |
| N21 | C24 | H13 | 109.7° | 109.4° |
| N21 | C24 | H14 | 109.7° | 109.5° |
| C8 | N10 | C11 | 123.1° | 120.0° |
| C8 | N10 | H27 | 118.5° | 120.0° |
| N21 | S18 | C13 | 95.7° | 107.2° |
| N21 | S18 | O20 | 110.6° | 106.4° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C3 | C2 | H4 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.2° | 109.5° |
| C13 | S18 | O20 | 105.9° | 106.4° |
| S18 | C13 | C12 | 123.2° | 119.9° |
| S18 | C13 | C14 | 114.6° | 120.0° |
| C13 | C12 | C11 | 118.0° | 120.0° |
| C12 | C13 | C14 | 122.2° | 120.1° |
| C13 | C12 | H7 | 121.0° | 120.0° |
| C12 | C11 | N10 | 126.0° | 120.1° |
| C12 | C11 | C16 | 119.2° | 119.8° |
| C11 | C12 | H7 | 121.0° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.5° |
| N10 | C11 | C16 | 114.8° | 120.1° |
| C11 | N10 | H27 | 118.4° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.2° |
| C13 | C14 | H8 | 120.3° | 119.9° |
| C11 | C16 | C15 | 122.7° | 119.9° |
| C11 | C16 | O17 | 117.6° | 120.0° |
| C14 | C15 | C16 | 118.4° | 120.0° |
| C15 | C14 | H8 | 120.2° | 119.9° |
| C14 | C15 | H9 | 120.8° | 120.0° |
| C15 | C16 | O17 | 119.7° | 120.1° |
| C16 | C15 | H9 | 120.8° | 120.0° |
| C16 | O17 | H10 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.4° |
| H15 | C26 | H16 | 109.5° | 109.4° |
| H15 | C26 | H17 | 109.5° | 109.5° |
| H16 | C26 | H17 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H18 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.5° | 109.4° |
| H21 | C23 | H22 | 109.4° | 109.5° |
| H21 | C23 | H23 | 109.5° | 109.4° |
| H22 | C23 | H23 | 109.4° | 109.5° |
| H24 | C25 | H25 | 109.5° | 109.4° |
| H24 | C25 | H26 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C5 | N6 | C4 | 179.9° | 180.0° |
| C26 | C5 | N6 | C7 | 179.9° | 180.0° |
| C26 | C5 | C4 | C27 | 0.7° | 0.1° |
| C26 | C5 | C4 | C3 | 179.6° | 179.8° |
| C26 | C5 | N6 | H6 | 0.1° | 0.2° |
| C5 | C26 | H15 | H16 | 120.0° | 120.0° |
| C5 | C26 | H15 | H17 | 120.0° | 120.0° |
| C5 | C26 | H16 | H17 | 120.0° | 120.0° |
| C23 | C22 | N21 | H11 | 120.1° | 120.0° |
| C23 | C22 | N21 | H12 | 120.1° | 120.0° |
| C23 | C22 | N21 | C24 | 39.2° | 85.0° |
| C23 | C22 | N21 | S18 | 101.2° | 95.0° |
| C23 | C22 | H11 | H12 | 119.5° | 120.0° |
| C22 | C23 | H21 | H22 | 120.0° | 120.0° |
| C22 | C23 | H21 | H23 | 120.0° | 120.0° |
| C22 | C23 | H22 | H23 | 120.0° | 120.0° |
| C5 | N6 | C7 | H6 | 180.0° | 179.8° |
| N6 | C5 | C4 | C27 | 179.2° | 179.8° |
| N6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | N6 | C7 | C8 | 179.6° | 179.9° |
| C5 | N6 | C7 | C3 | 0.3° | 0.2° |
| N6 | C5 | C26 | H15 | 90.0° | 95.0° |
| N6 | C5 | C26 | H16 | 150.1° | 145.0° |
| N6 | C5 | C26 | H17 | 30.1° | 25.0° |
| C4 | C5 | N6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C27 | O28 | 28.1° | 95.0° |
| C5 | C4 | C27 | C3 | 178.6° | 180.0° |
| C5 | C4 | C27 | C29 | 149.3° | 85.1° |
| C5 | C4 | C3 | C7 | 0.5° | 0.3° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C4 | C5 | N6 | H6 | 180.0° | 179.8° |
| C4 | C5 | C26 | H15 | 89.9° | 84.9° |
| C4 | C5 | C26 | H16 | 30.1° | 35.0° |
| C4 | C5 | C26 | H17 | 150.1° | 155.0° |
| N6 | C7 | C8 | O9 | 20.9° | 179.9° |
| N6 | C7 | C3 | C4 | 0.5° | 0.3° |
| N6 | C7 | C8 | C3 | 179.1° | 179.9° |
| N6 | C7 | C8 | N10 | 158.2° | 0.0° |
| N6 | C7 | C3 | C2 | 179.9° | 180.0° |
| O19 | S18 | N21 | C22 | 44.1° | 23.5° |
| O19 | S18 | N21 | C24 | 95.3° | 156.5° |
| O19 | S18 | N21 | C13 | 114.9° | 113.5° |
| O19 | S18 | N21 | O20 | 135.7° | 132.9° |
| O19 | S18 | C13 | O20 | 135.4° | 133.0° |
| O19 | S18 | C13 | C12 | 11.1° | 156.5° |
| O19 | S18 | C13 | C14 | 169.3° | 23.5° |
| C22 | N21 | C24 | C25 | 124.2° | 85.0° |
| C22 | N21 | C24 | S18 | 140.6° | 180.0° |
| C22 | N21 | S18 | C13 | 70.8° | 90.0° |
| C22 | N21 | S18 | O20 | 179.9° | 156.5° |
| N21 | C22 | H11 | H12 | 119.6° | 120.0° |
| C22 | N21 | C24 | H13 | 4.4° | 35.0° |
| C22 | N21 | C24 | H14 | 115.9° | 155.0° |
| N21 | C22 | C23 | H21 | 180.0° | 60.0° |
| N21 | C22 | C23 | H22 | 60.0° | 60.0° |
| N21 | C22 | C23 | H23 | 60.0° | 180.0° |
| O9 | C8 | C7 | N10 | 179.1° | 180.0° |
| O9 | C8 | C7 | C3 | 158.1° | 0.0° |
| O9 | C8 | N10 | C11 | 8.3° | 4.4° |
| O9 | C8 | N10 | H27 | 171.7° | 175.5° |
| O28 | C27 | C4 | C29 | 177.4° | 180.0° |
| O28 | C27 | C4 | C3 | 153.3° | 85.0° |
| O28 | C27 | C29 | H18 | 0.0° | 95.1° |
| O28 | C27 | C29 | H19 | 120.0° | 144.9° |
| O28 | C27 | C29 | H20 | 120.0° | 24.9° |
| C27 | C4 | C3 | C7 | 179.3° | 179.7° |
| C27 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C27 | C29 | H18 | 177.5° | 85.0° |
| C4 | C27 | C29 | H19 | 57.5° | 35.0° |
| C4 | C27 | C29 | H20 | 62.5° | 155.0° |
| C3 | C4 | C27 | C29 | 29.3° | 95.0° |
| C4 | C3 | C7 | C8 | 179.7° | 179.8° |
| C4 | C3 | C7 | C2 | 179.6° | 179.7° |
| C4 | C3 | C2 | C1 | 82.4° | 90.3° |
| C4 | C3 | C2 | H4 | 37.7° | 149.7° |
| C4 | C3 | C2 | H5 | 157.4° | 29.7° |
| C27 | C29 | H18 | H19 | 120.0° | 120.0° |
| C27 | C29 | H18 | H20 | 120.0° | 120.0° |
| C27 | C29 | H19 | H20 | 120.0° | 120.0° |
| C8 | C7 | C3 | C2 | 0.8° | 0.1° |
| C7 | C8 | N10 | C11 | 172.6° | 175.5° |
| C8 | C7 | N6 | H6 | 0.4° | 0.1° |
| C7 | C8 | N10 | H27 | 7.4° | 4.5° |
| C3 | C7 | C8 | N10 | 22.7° | 179.9° |
| C7 | C3 | C2 | C1 | 97.1° | 90.0° |
| C7 | C3 | C2 | H4 | 142.8° | 29.9° |
| C7 | C3 | C2 | H5 | 23.1° | 149.9° |
| C3 | C7 | N6 | H6 | 179.7° | 180.0° |
| C25 | C24 | N21 | H13 | 119.8° | 120.0° |
| C25 | C24 | N21 | H14 | 119.9° | 120.0° |
| C25 | C24 | N21 | S18 | 16.4° | 95.0° |
| C25 | C24 | H13 | H14 | 120.4° | 120.0° |
| C24 | C25 | H24 | H25 | 120.0° | 119.9° |
| C24 | C25 | H24 | H26 | 120.0° | 120.0° |
| C24 | C25 | H25 | H26 | 120.0° | 120.0° |
| C24 | N21 | S18 | C13 | 149.8° | 90.0° |
| C24 | N21 | S18 | O20 | 40.5° | 23.5° |
| C24 | N21 | C22 | H11 | 159.3° | 155.0° |
| C24 | N21 | C22 | H12 | 81.0° | 35.0° |
| N21 | C24 | H13 | H14 | 120.4° | 120.0° |
| N21 | C24 | C25 | H24 | 180.0° | 59.9° |
| N21 | C24 | C25 | H25 | 60.0° | 60.0° |
| N21 | C24 | C25 | H26 | 60.0° | 180.0° |
| C8 | N10 | C11 | C12 | 10.1° | 34.6° |
| C8 | N10 | C11 | H27 | 180.0° | 180.0° |
| C8 | N10 | C11 | C16 | 169.7° | 145.6° |
| N21 | S18 | C13 | O20 | 113.3° | 113.5° |
| N21 | S18 | C13 | C12 | 100.2° | 90.0° |
| N21 | S18 | C13 | C14 | 79.3° | 90.0° |
| S18 | N21 | C22 | H11 | 18.9° | 25.0° |
| S18 | N21 | C22 | H12 | 138.7° | 145.0° |
| S18 | N21 | C24 | H13 | 136.2° | 145.0° |
| S18 | N21 | C24 | H14 | 103.5° | 25.0° |
| C3 | C2 | C1 | H4 | 120.2° | 120.0° |
| C3 | C2 | C1 | H5 | 120.2° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 119.6° | 120.0° |
| S18 | C13 | C12 | C14 | 179.5° | 179.9° |
| S18 | C13 | C12 | C11 | 179.8° | 180.0° |
| S18 | C13 | C14 | C15 | 180.0° | 179.9° |
| S18 | C13 | C12 | H7 | 0.2° | 0.1° |
| S18 | C13 | C14 | H8 | 0.0° | 0.0° |
| O20 | S18 | C13 | C12 | 146.5° | 23.5° |
| O20 | S18 | C13 | C14 | 34.0° | 156.4° |
| C13 | C12 | C11 | H7 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.7° | 179.7° |
| C13 | C12 | C11 | C16 | 0.0° | 0.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H8 | 179.5° | 179.9° |
| C12 | C11 | N10 | C16 | 179.7° | 179.7° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | O17 | 180.0° | 179.9° |
| C12 | C11 | N10 | H27 | 170.0° | 145.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.5° | 120.0° |
| N10 | C11 | C16 | C15 | 180.0° | 179.8° |
| N10 | C11 | C16 | O17 | 0.2° | 0.3° |
| N10 | C11 | C12 | H7 | 0.3° | 0.2° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H7 | 179.7° | 180.0° |
| C13 | C14 | C15 | H9 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | O17 | 179.8° | 179.9° |
| C16 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C16 | C15 | H9 | 179.9° | 180.0° |
| C11 | C16 | O17 | H10 | 180.0° | 90.0° |
| C16 | C11 | N10 | H27 | 10.3° | 34.4° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 179.9° | 180.0° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C15 | C16 | O17 | H10 | 0.2° | 89.9° |
| O17 | C16 | C15 | H9 | 0.1° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 59.8° | 180.0° |
| H2 | C1 | C2 | H4 | 179.8° | 180.0° |
| H2 | C1 | C2 | H5 | 60.2° | 60.0° |
| H3 | C1 | C2 | H4 | 60.2° | 60.0° |
| H3 | C1 | C2 | H5 | 179.8° | 60.0° |
| H8 | C14 | C15 | H9 | 0.2° | 0.1° |
| H11 | C22 | C23 | H21 | 59.8° | 60.0° |
| H11 | C22 | C23 | H22 | 60.1° | 180.0° |
| H11 | C22 | C23 | H23 | 179.9° | 60.0° |
| H12 | C22 | C23 | H21 | 59.9° | 180.0° |
| H12 | C22 | C23 | H22 | 179.9° | 60.0° |
| H12 | C22 | C23 | H23 | 60.2° | 60.0° |
| H13 | C24 | C25 | H24 | 60.1° | 60.1° |
| H13 | C24 | C25 | H25 | 59.9° | 180.0° |
| H13 | C24 | C25 | H26 | 179.8° | 60.0° |
| H14 | C24 | C25 | H24 | 60.2° | 180.0° |
| H14 | C24 | C25 | H25 | 179.8° | 60.1° |
| H14 | C24 | C25 | H26 | 59.8° | 60.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C29 | H19 | H20 | 120.0° | 120.0° |
| H21 | C23 | H22 | H23 | 119.9° | 120.0° |
| H24 | C25 | H25 | H26 | 120.0° | 120.0° |
