Q15
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | O09 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| O09 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O28 | sing | 1.36Å | 1.38Å | |
| O28 | C27 | sing | 1.43Å | 1.44Å | |
| C27 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.55Å | |
| C24 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C26 | N21 | sing | 1.47Å | 1.45Å | |
| C22 | N21 | sing | 1.47Å | 1.46Å | |
| N02 | H1 | sing | 0.97Å | 1.00Å | |
| N02 | H2 | sing | 0.97Å | 1.00Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| N21 | H21 | sing | 1.01Å | 1.00Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.2° | 120.8° |
| C07 | C04 | C05 | 119.9° | 120.7° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C04 | C07 | H6 | 109.5° | 109.4° |
| C03 | C04 | C05 | 120.0° | 118.5° |
| C04 | C03 | C02 | 120.1° | 119.1° |
| C04 | C03 | H3 | 120.0° | 120.4° |
| C04 | C05 | C06 | 118.2° | 119.3° |
| C04 | C05 | H7 | 120.9° | 120.3° |
| C03 | C02 | N02 | 120.9° | 119.7° |
| C03 | C02 | N01 | 119.8° | 120.5° |
| C02 | C03 | H3 | 119.9° | 120.4° |
| C05 | C06 | N01 | 121.0° | 120.8° |
| C05 | C06 | C08 | 120.6° | 119.6° |
| C06 | C05 | H7 | 120.9° | 120.3° |
| N02 | C02 | N01 | 119.3° | 119.7° |
| C02 | N02 | H1 | 109.5° | 120.0° |
| C02 | N02 | H2 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.0° | 121.7° |
| N01 | C06 | C08 | 118.4° | 119.6° |
| C06 | C08 | O09 | 111.1° | 109.5° |
| C06 | C08 | H8 | 109.1° | 109.5° |
| C06 | C08 | H9 | 109.1° | 109.4° |
| C13 | C12 | C11 | 118.4° | 120.0° |
| C12 | C13 | C14 | 121.8° | 120.1° |
| C12 | C13 | H12 | 119.1° | 119.9° |
| C13 | C12 | H13 | 120.8° | 120.0° |
| C12 | C11 | O09 | 117.5° | 120.0° |
| C12 | C11 | C16 | 119.8° | 120.0° |
| C11 | C12 | H13 | 120.8° | 120.0° |
| C08 | O09 | C11 | 121.2° | 117.0° |
| O09 | C08 | H8 | 109.0° | 109.5° |
| O09 | C08 | H9 | 109.0° | 109.5° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C13 | C14 | H11 | 120.1° | 119.9° |
| C14 | C13 | H12 | 119.1° | 120.0° |
| O09 | C11 | C16 | 122.7° | 120.1° |
| C11 | C16 | C15 | 121.6° | 119.9° |
| C11 | C16 | H10 | 119.2° | 120.1° |
| C14 | C15 | C16 | 118.6° | 119.9° |
| C14 | C15 | O28 | 120.2° | 120.0° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C16 | C15 | O28 | 121.1° | 120.0° |
| C15 | C16 | H10 | 119.2° | 120.0° |
| C15 | O28 | C27 | 126.7° | 117.0° |
| O28 | C27 | C24 | 108.5° | 109.5° |
| O28 | C27 | H14 | 109.7° | 109.5° |
| O28 | C27 | H15 | 109.7° | 109.5° |
| C27 | C24 | C25 | 109.9° | 109.5° |
| C27 | C24 | C23 | 110.5° | 109.5° |
| C24 | C27 | H14 | 109.7° | 109.4° |
| C24 | C27 | H15 | 109.7° | 109.4° |
| C27 | C24 | H16 | 107.9° | 109.5° |
| C25 | C24 | C23 | 112.7° | 109.2° |
| C24 | C25 | C26 | 116.0° | 109.2° |
| C25 | C24 | H16 | 107.7° | 109.6° |
| C24 | C25 | H25 | 107.8° | 109.5° |
| C24 | C25 | H26 | 107.8° | 109.5° |
| C24 | C23 | C22 | 112.0° | 109.3° |
| C23 | C24 | H16 | 107.9° | 109.6° |
| C24 | C23 | H17 | 108.8° | 109.5° |
| C24 | C23 | H18 | 108.8° | 109.5° |
| C25 | C26 | N21 | 110.6° | 109.5° |
| C25 | C26 | H23 | 109.2° | 109.5° |
| C25 | C26 | H24 | 109.2° | 109.5° |
| C26 | C25 | H25 | 107.8° | 109.4° |
| C26 | C25 | H26 | 107.8° | 109.5° |
| C23 | C22 | N21 | 113.2° | 109.5° |
| C22 | C23 | H17 | 108.8° | 109.5° |
| C22 | C23 | H18 | 108.8° | 109.5° |
| C23 | C22 | H19 | 108.5° | 109.5° |
| C23 | C22 | H20 | 108.5° | 109.5° |
| C26 | N21 | C22 | 120.2° | 111.2° |
| C26 | N21 | H21 | 106.7° | 111.0° |
| N21 | C26 | H23 | 109.2° | 109.4° |
| N21 | C26 | H24 | 109.2° | 109.5° |
| N21 | C22 | H19 | 108.5° | 109.5° |
| N21 | C22 | H20 | 108.5° | 109.5° |
| C22 | N21 | H21 | 106.7° | 111.0° |
| H1 | N02 | H2 | 109.5° | 120.0° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H6 | 109.4° | 109.4° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.4° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H23 | C26 | H24 | 109.5° | 109.5° |
| H25 | C25 | H26 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 178.9° | 180.0° |
| C07 | C04 | C03 | C02 | 179.3° | 180.0° |
| C07 | C04 | C05 | C06 | 179.0° | 179.7° |
| C07 | C04 | C03 | H3 | 0.7° | 0.0° |
| C04 | C07 | H4 | H5 | 120.0° | 120.1° |
| C04 | C07 | H4 | H6 | 120.0° | 120.0° |
| C04 | C07 | H5 | H6 | 120.0° | 120.0° |
| C07 | C04 | C05 | H7 | 1.0° | 0.1° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 0.8° | 0.2° |
| C03 | C04 | C07 | H4 | 89.4° | 90.0° |
| C03 | C04 | C07 | H5 | 150.5° | 150.0° |
| C03 | C04 | C07 | H6 | 30.5° | 29.9° |
| C03 | C04 | C05 | H7 | 179.9° | 179.9° |
| C05 | C04 | C03 | C02 | 0.3° | 0.0° |
| C04 | C05 | C06 | H7 | 180.0° | 179.8° |
| C04 | C05 | C06 | N01 | 0.3° | 0.3° |
| C04 | C05 | C06 | C08 | 179.4° | 179.7° |
| C05 | C04 | C03 | H3 | 179.7° | 180.0° |
| C05 | C04 | C07 | H4 | 89.5° | 90.0° |
| C05 | C04 | C07 | H5 | 30.6° | 30.0° |
| C05 | C04 | C07 | H6 | 150.6° | 150.1° |
| C03 | C02 | N02 | N01 | 179.1° | 179.8° |
| C03 | C02 | N01 | C06 | 1.0° | 0.2° |
| C03 | C02 | N02 | H1 | 179.1° | 179.7° |
| C03 | C02 | N02 | H2 | 59.1° | 0.0° |
| C05 | C06 | N01 | C02 | 0.8° | 0.0° |
| C05 | C06 | N01 | C08 | 179.1° | 180.0° |
| C05 | C06 | C08 | O09 | 55.7° | 0.0° |
| C05 | C06 | C08 | H8 | 64.6° | 120.0° |
| C05 | C06 | C08 | H9 | 175.9° | 120.0° |
| N02 | C02 | N01 | C06 | 179.9° | 180.0° |
| C02 | N02 | H1 | H2 | 120.0° | 179.7° |
| N02 | C02 | C03 | H3 | 0.1° | 0.0° |
| C02 | N01 | C06 | C08 | 179.8° | 180.0° |
| N01 | C02 | N02 | H1 | 0.0° | 0.0° |
| N01 | C02 | N02 | H2 | 120.0° | 179.7° |
| N01 | C02 | C03 | H3 | 179.2° | 179.7° |
| N01 | C06 | C08 | O09 | 125.3° | 180.0° |
| N01 | C06 | C05 | H7 | 179.7° | 179.9° |
| N01 | C06 | C08 | H8 | 114.5° | 60.0° |
| N01 | C06 | C08 | H9 | 5.0° | 60.0° |
| C06 | C08 | O09 | H8 | 120.3° | 120.1° |
| C06 | C08 | O09 | H9 | 120.2° | 120.0° |
| C06 | C08 | O09 | C11 | 142.3° | 180.0° |
| C08 | C06 | C05 | H7 | 0.7° | 0.1° |
| C06 | C08 | H8 | H9 | 119.3° | 120.0° |
| C13 | C12 | C11 | H13 | 180.0° | 179.5° |
| C12 | C13 | C14 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | O09 | 178.9° | 179.7° |
| C13 | C12 | C11 | C16 | 0.5° | 0.5° |
| C12 | C13 | C14 | C15 | 1.0° | 0.3° |
| C12 | C13 | C14 | H11 | 179.0° | 179.8° |
| C12 | C11 | O09 | C08 | 140.2° | 0.2° |
| C11 | C12 | C13 | C14 | 0.2° | 0.5° |
| C12 | C11 | O09 | C16 | 178.4° | 179.8° |
| C12 | C11 | C16 | C15 | 0.3° | 0.2° |
| C12 | C11 | C16 | H10 | 179.7° | 179.7° |
| C11 | C12 | C13 | H12 | 179.9° | 179.7° |
| C08 | O09 | C11 | C16 | 41.4° | 180.0° |
| O09 | C08 | H8 | H9 | 119.2° | 120.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.2° | 0.0° |
| C13 | C14 | C15 | O28 | 178.2° | 180.0° |
| C14 | C13 | C12 | H13 | 179.8° | 180.0° |
| O09 | C11 | C16 | C15 | 178.7° | 180.0° |
| C11 | O09 | C08 | H8 | 22.1° | 60.0° |
| C11 | O09 | C08 | H9 | 97.4° | 60.0° |
| O09 | C11 | C16 | H10 | 1.3° | 0.0° |
| O09 | C11 | C12 | H13 | 1.0° | 0.3° |
| C11 | C16 | C15 | C14 | 0.5° | 0.0° |
| C11 | C16 | C15 | H10 | 180.0° | 180.0° |
| C11 | C16 | C15 | O28 | 177.5° | 180.0° |
| C16 | C11 | C12 | H13 | 179.5° | 180.0° |
| C14 | C15 | C16 | O28 | 177.0° | 180.0° |
| C14 | C15 | O28 | C27 | 75.2° | 0.0° |
| C14 | C15 | C16 | H10 | 179.5° | 180.0° |
| C15 | C14 | C13 | H12 | 179.0° | 179.9° |
| C16 | C15 | O28 | C27 | 107.8° | 180.0° |
| C16 | C15 | C14 | H11 | 178.8° | 179.9° |
| C15 | O28 | C27 | C24 | 152.5° | 180.0° |
| O28 | C15 | C16 | H10 | 2.5° | 0.0° |
| O28 | C15 | C14 | H11 | 1.8° | 0.1° |
| C15 | O28 | C27 | H14 | 32.7° | 60.0° |
| C15 | O28 | C27 | H15 | 87.6° | 60.0° |
| O28 | C27 | C24 | H14 | 119.9° | 120.0° |
| O28 | C27 | C24 | H15 | 119.8° | 120.0° |
| O28 | C27 | C24 | C25 | 54.3° | 175.0° |
| O28 | C27 | C24 | C23 | 179.4° | 65.3° |
| O28 | C27 | H14 | H15 | 120.4° | 120.0° |
| O28 | C27 | C24 | H16 | 62.9° | 54.9° |
| C27 | C24 | C25 | C23 | 123.7° | 119.9° |
| C27 | C24 | C25 | H16 | 117.3° | 120.1° |
| C27 | C24 | C23 | H16 | 117.7° | 120.1° |
| C27 | C24 | C25 | C26 | 93.3° | 177.6° |
| C27 | C24 | C23 | C22 | 144.5° | 177.6° |
| C24 | C27 | H14 | H15 | 120.5° | 120.0° |
| C27 | C24 | C23 | H17 | 24.1° | 57.6° |
| C27 | C24 | C23 | H18 | 95.1° | 62.5° |
| C27 | C24 | C25 | H25 | 145.8° | 62.6° |
| C27 | C24 | C25 | H26 | 27.6° | 57.7° |
| C25 | C24 | C23 | H16 | 118.8° | 120.0° |
| C24 | C25 | C26 | H25 | 120.9° | 119.9° |
| C24 | C25 | C26 | H26 | 120.9° | 119.9° |
| C25 | C24 | C23 | C22 | 21.1° | 57.7° |
| C24 | C25 | C26 | N21 | 50.9° | 59.2° |
| C25 | C24 | C27 | H14 | 65.6° | 55.0° |
| C25 | C24 | C27 | H15 | 174.2° | 65.0° |
| C25 | C24 | C23 | H17 | 99.3° | 62.3° |
| C25 | C24 | C23 | H18 | 141.5° | 177.6° |
| C24 | C25 | C26 | H23 | 171.0° | 179.2° |
| C24 | C25 | C26 | H24 | 69.3° | 60.9° |
| C24 | C25 | H25 | H26 | 117.0° | 120.2° |
| C23 | C24 | C25 | C26 | 30.4° | 57.7° |
| C24 | C23 | C22 | H17 | 120.4° | 120.0° |
| C24 | C23 | C22 | H18 | 120.4° | 120.0° |
| C24 | C23 | C22 | N21 | 54.7° | 59.2° |
| C23 | C24 | C27 | H14 | 59.5° | 174.7° |
| C23 | C24 | C27 | H15 | 60.8° | 54.7° |
| C24 | C23 | H17 | H18 | 118.8° | 120.1° |
| C24 | C23 | C22 | H19 | 175.2° | 179.2° |
| C24 | C23 | C22 | H20 | 65.9° | 60.8° |
| C23 | C24 | C25 | H25 | 90.5° | 177.5° |
| C23 | C24 | C25 | H26 | 151.4° | 62.2° |
| C25 | C26 | N21 | H23 | 120.1° | 120.0° |
| C25 | C26 | N21 | H24 | 120.2° | 120.0° |
| C25 | C26 | N21 | C22 | 16.7° | 61.8° |
| C26 | C25 | C24 | H16 | 149.4° | 62.4° |
| C25 | C26 | N21 | H21 | 104.8° | 174.2° |
| C25 | C26 | H23 | H24 | 119.5° | 120.0° |
| C26 | C25 | H25 | H26 | 117.0° | 120.1° |
| C23 | C22 | N21 | C26 | 35.0° | 61.7° |
| C23 | C22 | N21 | H19 | 120.5° | 120.0° |
| C23 | C22 | N21 | H20 | 120.5° | 120.0° |
| C22 | C23 | C24 | H16 | 97.7° | 62.3° |
| C22 | C23 | H17 | H18 | 118.9° | 120.1° |
| C23 | C22 | H19 | H20 | 118.3° | 120.0° |
| C23 | C22 | N21 | H21 | 156.5° | 174.2° |
| C26 | N21 | C22 | H21 | 121.5° | 124.1° |
| C26 | N21 | C22 | H19 | 155.6° | 178.2° |
| C26 | N21 | C22 | H20 | 85.5° | 58.2° |
| N21 | C26 | H23 | H24 | 119.5° | 120.0° |
| N21 | C26 | C25 | H25 | 70.1° | 179.1° |
| N21 | C26 | C25 | H26 | 171.8° | 60.7° |
| N21 | C22 | C23 | H17 | 65.7° | 60.8° |
| N21 | C22 | C23 | H18 | 175.0° | 179.1° |
| N21 | C22 | H19 | H20 | 118.3° | 120.0° |
| C22 | N21 | C26 | H23 | 136.8° | 178.2° |
| C22 | N21 | C26 | H24 | 103.5° | 58.3° |
| H4 | C07 | H5 | H6 | 119.9° | 119.9° |
| H11 | C14 | C13 | H12 | 1.0° | 0.0° |
| H12 | C13 | C12 | H13 | 0.1° | 0.2° |
| H14 | C27 | C24 | H16 | 177.2° | 65.1° |
| H15 | C27 | C24 | H16 | 57.0° | 174.9° |
| H16 | C24 | C23 | H17 | 141.9° | 177.7° |
| H16 | C24 | C23 | H18 | 22.6° | 57.6° |
| H16 | C24 | C25 | H25 | 28.5° | 57.5° |
| H16 | C24 | C25 | H26 | 89.6° | 177.7° |
| H17 | C23 | C22 | H19 | 54.9° | 59.2° |
| H17 | C23 | C22 | H20 | 173.8° | 179.2° |
| H18 | C23 | C22 | H19 | 64.4° | 60.9° |
| H18 | C23 | C22 | H20 | 54.5° | 59.2° |
| H19 | C22 | N21 | H21 | 82.9° | 54.2° |
| H20 | C22 | N21 | H21 | 36.0° | 65.8° |
| H21 | N21 | C26 | H23 | 15.3° | 54.2° |
| H21 | N21 | C26 | H24 | 135.0° | 65.8° |
| H23 | C26 | C25 | H25 | 50.1° | 60.9° |
| H23 | C26 | C25 | H26 | 68.0° | 59.2° |
| H24 | C26 | C25 | H25 | 169.7° | 59.1° |
| H24 | C26 | C25 | H26 | 51.6° | 179.2° |
