A1AD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | O11 | sing | 1.43Å | 1.44Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| O11 | C10 | sing | 1.43Å | 1.44Å | |
| C4 | N5 | sing | 1.47Å | 1.44Å | |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| N5 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| N5 | N6 | sing | 1.39Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C12 | sing | 1.48Å | 1.43Å | |
| C7 | C21 | sing | 1.48Å | 1.44Å | |
| C12 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
| N15 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | C16 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| N27 | C26 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.36Å | Aromatic |
| C26 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| C19 | N18 | doub | 1.30Å | 1.34Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.8° | 109.4° |
| C1 | C2 | O11 | 108.3° | 109.4° |
| C1 | C2 | C4 | 109.9° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C3 | C2 | O11 | 108.8° | 109.4° |
| C3 | C2 | C4 | 108.8° | 109.4° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.4° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| O11 | C2 | C4 | 110.1° | 109.8° |
| C2 | O11 | C10 | 116.4° | 114.0° |
| C2 | C4 | N5 | 110.5° | 108.1° |
| C2 | C4 | H15 | 109.2° | 109.7° |
| C2 | C4 | H16 | 109.2° | 109.7° |
| O11 | C10 | C9 | 111.1° | 107.7° |
| O11 | C10 | H4 | 109.1° | 109.8° |
| O11 | C10 | H5 | 109.1° | 109.9° |
| C4 | N5 | C9 | 124.0° | 123.1° |
| C4 | N5 | N6 | 121.0° | 128.4° |
| N5 | C4 | H15 | 109.2° | 109.7° |
| N5 | C4 | H16 | 109.2° | 109.7° |
| C10 | C9 | N5 | 121.9° | 123.4° |
| C10 | C9 | C8 | 133.3° | 128.6° |
| C9 | C10 | H4 | 109.0° | 109.8° |
| C9 | C10 | H5 | 109.0° | 109.8° |
| C9 | N5 | N6 | 115.0° | 108.5° |
| N5 | C9 | C8 | 104.8° | 108.0° |
| N5 | N6 | C7 | 102.6° | 108.4° |
| C9 | C8 | C7 | 105.0° | 107.3° |
| C9 | C8 | C12 | 123.9° | 126.3° |
| C14 | C13 | C12 | 118.5° | 119.4° |
| C13 | C14 | N15 | 125.9° | 121.7° |
| C14 | C13 | H6 | 120.7° | 120.3° |
| C13 | C14 | H7 | 117.0° | 119.2° |
| C13 | C12 | C8 | 121.7° | 121.1° |
| C13 | C12 | C20 | 117.8° | 117.9° |
| C12 | C13 | H6 | 120.7° | 120.3° |
| N6 | C7 | C8 | 112.6° | 107.9° |
| N6 | C7 | C21 | 119.2° | 126.1° |
| C14 | N15 | C16 | 112.7° | 121.9° |
| N15 | C14 | H7 | 117.0° | 119.1° |
| C7 | C8 | C12 | 131.1° | 126.4° |
| C8 | C7 | C21 | 128.1° | 126.1° |
| C8 | C12 | C20 | 120.5° | 121.1° |
| C7 | C21 | C22 | 119.8° | 119.7° |
| C7 | C21 | N27 | 115.7° | 119.7° |
| C12 | C20 | C16 | 117.7° | 119.0° |
| C12 | C20 | C19 | 138.2° | 133.9° |
| C21 | C22 | C23 | 118.0° | 119.1° |
| C22 | C21 | N27 | 124.5° | 120.6° |
| C21 | C22 | H9 | 121.0° | 120.4° |
| C22 | C23 | C24 | 118.8° | 118.5° |
| C23 | C22 | H9 | 121.0° | 120.5° |
| C22 | C23 | H10 | 120.6° | 120.7° |
| C21 | N27 | C26 | 116.2° | 121.6° |
| N15 | C16 | C20 | 127.3° | 120.2° |
| N15 | C16 | N17 | 126.6° | 133.4° |
| C16 | C20 | C19 | 104.1° | 107.1° |
| C20 | C16 | N17 | 106.0° | 106.5° |
| C20 | C19 | N18 | 112.8° | 108.5° |
| C20 | C19 | H8 | 123.6° | 125.8° |
| N27 | C26 | C24 | 123.2° | 120.9° |
| N27 | C26 | H11 | 118.4° | 119.5° |
| C23 | C24 | C26 | 119.3° | 119.3° |
| C23 | C24 | F25 | 120.2° | 120.3° |
| C24 | C23 | H10 | 120.6° | 120.8° |
| C16 | N17 | N18 | 113.6° | 108.2° |
| C16 | N17 | H17 | 123.2° | 126.0° |
| C26 | C24 | F25 | 120.5° | 120.3° |
| C24 | C26 | H11 | 118.4° | 119.6° |
| C19 | N18 | N17 | 103.4° | 109.7° |
| N18 | C19 | H8 | 123.6° | 125.7° |
| N18 | N17 | H17 | 123.2° | 125.9° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.8° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.4° |
| H15 | C4 | H16 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O11 | 119.0° | 119.9° |
| C1 | C2 | C3 | C4 | 121.0° | 119.8° |
| C1 | C2 | O11 | C4 | 120.3° | 120.1° |
| C1 | C2 | O11 | C10 | 59.4° | 50.0° |
| C1 | C2 | C4 | N5 | 74.7° | 71.5° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 180.0° | 60.0° |
| C1 | C2 | C3 | H13 | 60.0° | 180.0° |
| C1 | C2 | C3 | H14 | 60.0° | 60.0° |
| C1 | C2 | C4 | H15 | 45.5° | 48.1° |
| C1 | C2 | C4 | H16 | 165.2° | 168.8° |
| C3 | C2 | O11 | C4 | 119.1° | 120.1° |
| C3 | C2 | O11 | C10 | 180.0° | 169.9° |
| C3 | C2 | C4 | N5 | 163.8° | 168.6° |
| C3 | C2 | C1 | H1 | 180.0° | 59.9° |
| C3 | C2 | C1 | H2 | 60.0° | 60.1° |
| C3 | C2 | C1 | H3 | 60.0° | 179.9° |
| C2 | C3 | H12 | H13 | 120.0° | 120.0° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C3 | C2 | C4 | H15 | 76.0° | 71.7° |
| C3 | C2 | C4 | H16 | 43.7° | 49.0° |
| O11 | C2 | C4 | N5 | 44.6° | 48.5° |
| C2 | O11 | C10 | C9 | 42.3° | 49.3° |
| O11 | C2 | C1 | H1 | 60.6° | 60.0° |
| O11 | C2 | C1 | H2 | 59.3° | 180.0° |
| O11 | C2 | C1 | H3 | 179.3° | 60.0° |
| C2 | O11 | C10 | H4 | 162.5° | 70.2° |
| C2 | O11 | C10 | H5 | 78.0° | 168.8° |
| O11 | C2 | C3 | H12 | 61.0° | 59.9° |
| O11 | C2 | C3 | H13 | 179.0° | 60.2° |
| O11 | C2 | C3 | H14 | 59.0° | 179.9° |
| O11 | C2 | C4 | H15 | 164.8° | 168.2° |
| O11 | C2 | C4 | H16 | 75.5° | 71.1° |
| C4 | C2 | O11 | C10 | 60.9° | 70.0° |
| C2 | C4 | N5 | H15 | 120.2° | 119.6° |
| C2 | C4 | N5 | H16 | 120.2° | 119.6° |
| C2 | C4 | N5 | C9 | 16.7° | 16.5° |
| C2 | C4 | N5 | N6 | 162.3° | 163.4° |
| C4 | C2 | C1 | H1 | 59.8° | 179.7° |
| C4 | C2 | C1 | H2 | 179.7° | 59.7° |
| C4 | C2 | C1 | H3 | 60.3° | 60.3° |
| C4 | C2 | C3 | H12 | 59.0° | 179.8° |
| C4 | C2 | C3 | H13 | 61.0° | 60.1° |
| C4 | C2 | C3 | H14 | 179.0° | 59.8° |
| C2 | C4 | H15 | H16 | 119.5° | 120.7° |
| O11 | C10 | C9 | H4 | 120.3° | 119.6° |
| O11 | C10 | C9 | H5 | 120.2° | 119.6° |
| O11 | C10 | C9 | N5 | 10.6° | 14.3° |
| O11 | C10 | C9 | C8 | 169.2° | 165.6° |
| O11 | C10 | H4 | H5 | 119.3° | 120.9° |
| C4 | N5 | C9 | C10 | 0.5° | 0.1° |
| C4 | N5 | C9 | N6 | 179.0° | 179.9° |
| C4 | N5 | C9 | C8 | 179.6° | 179.9° |
| C4 | N5 | N6 | C7 | 179.6° | 179.9° |
| N5 | C4 | H15 | H16 | 119.5° | 120.7° |
| C10 | C9 | N5 | C8 | 179.8° | 180.0° |
| C10 | C9 | N5 | N6 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 179.9° | 179.9° |
| C10 | C9 | C8 | C12 | 0.5° | 0.1° |
| C9 | C10 | H4 | H5 | 119.2° | 120.8° |
| C9 | N5 | N6 | C7 | 0.6° | 0.0° |
| N5 | C9 | C8 | C7 | 0.3° | 0.1° |
| N5 | C9 | C8 | C12 | 179.7° | 180.0° |
| N5 | C9 | C10 | H4 | 130.8° | 105.2° |
| N5 | C9 | C10 | H5 | 109.7° | 133.9° |
| C9 | N5 | C4 | H15 | 136.8° | 136.1° |
| C9 | N5 | C4 | H16 | 103.5° | 103.2° |
| N6 | N5 | C9 | C8 | 0.6° | 0.0° |
| N5 | N6 | C7 | C8 | 0.3° | 0.0° |
| N5 | N6 | C7 | C21 | 178.7° | 180.0° |
| N6 | N5 | C4 | H15 | 42.2° | 43.8° |
| N6 | N5 | C4 | H16 | 77.5° | 76.9° |
| C9 | C8 | C12 | C13 | 44.3° | 89.7° |
| C9 | C8 | C7 | N6 | 0.0° | 0.1° |
| C9 | C8 | C7 | C12 | 179.3° | 180.0° |
| C9 | C8 | C7 | C21 | 178.2° | 180.0° |
| C9 | C8 | C12 | C20 | 136.2° | 90.0° |
| C8 | C9 | C10 | H4 | 49.0° | 74.8° |
| C8 | C9 | C10 | H5 | 70.5° | 46.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C13 | C14 | N15 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C8 | 179.5° | 179.7° |
| C14 | C13 | C12 | C20 | 0.0° | 0.0° |
| C13 | C14 | N15 | C16 | 0.2° | 0.0° |
| C12 | C13 | C14 | N15 | 0.2° | 0.0° |
| C13 | C12 | C8 | C7 | 134.8° | 90.3° |
| C13 | C12 | C8 | C20 | 179.4° | 179.7° |
| C13 | C12 | C20 | C16 | 0.2° | 0.0° |
| C13 | C12 | C20 | C19 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| N6 | C7 | C8 | C21 | 178.2° | 179.9° |
| N6 | C7 | C8 | C12 | 179.3° | 179.9° |
| N6 | C7 | C21 | C22 | 139.9° | 25.2° |
| N6 | C7 | C21 | N27 | 38.6° | 155.0° |
| C14 | N15 | C16 | C20 | 0.0° | 0.0° |
| C14 | N15 | C16 | N17 | 180.0° | 180.0° |
| N15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C7 | C8 | C12 | C20 | 44.6° | 90.0° |
| C8 | C7 | C21 | C22 | 38.2° | 154.7° |
| C8 | C7 | C21 | N27 | 143.4° | 25.0° |
| C12 | C8 | C7 | C21 | 1.1° | 0.0° |
| C8 | C12 | C20 | C16 | 179.3° | 179.7° |
| C8 | C12 | C20 | C19 | 0.5° | 0.3° |
| C8 | C12 | C13 | H6 | 0.5° | 0.3° |
| C7 | C21 | C22 | N27 | 178.3° | 179.7° |
| C7 | C21 | C22 | C23 | 178.9° | 179.7° |
| C7 | C21 | N27 | C26 | 178.5° | 179.8° |
| C7 | C21 | C22 | H9 | 1.1° | 0.2° |
| C12 | C20 | C16 | N15 | 0.2° | 0.0° |
| C12 | C20 | C16 | C19 | 179.9° | 180.0° |
| C12 | C20 | C16 | N17 | 179.9° | 180.0° |
| C12 | C20 | C19 | N18 | 179.8° | 180.0° |
| C20 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C20 | C19 | H8 | 0.2° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 179.9° |
| C22 | C21 | N27 | C26 | 0.1° | 0.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C21 | C22 | C23 | H10 | 179.3° | 179.9° |
| C23 | C22 | C21 | N27 | 0.6° | 0.0° |
| C22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | C26 | 0.4° | 0.0° |
| C22 | C23 | C24 | F25 | 179.7° | 180.0° |
| C21 | N27 | C26 | C24 | 0.2° | 0.0° |
| N27 | C21 | C22 | H9 | 179.5° | 179.9° |
| C21 | N27 | C26 | H11 | 179.8° | 180.0° |
| N15 | C16 | C20 | N17 | 180.0° | 180.0° |
| N15 | C16 | C20 | C19 | 180.0° | 180.0° |
| N15 | C16 | N17 | N18 | 180.0° | 180.0° |
| C16 | N15 | C14 | H7 | 179.8° | 180.0° |
| N15 | C16 | N17 | H17 | 0.0° | 0.0° |
| C16 | C20 | C19 | N18 | 0.0° | 0.0° |
| C20 | C16 | N17 | N18 | 0.0° | 0.0° |
| C16 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | C16 | N17 | H17 | 180.0° | 180.0° |
| C19 | C20 | C16 | N17 | 0.0° | 0.0° |
| C20 | C19 | N18 | H8 | 180.0° | 180.0° |
| C20 | C19 | N18 | N17 | 0.0° | 0.0° |
| N27 | C26 | C24 | C23 | 0.0° | 0.0° |
| N27 | C26 | C24 | H11 | 180.0° | 180.0° |
| N27 | C26 | C24 | F25 | 179.8° | 180.0° |
| C23 | C24 | C26 | F25 | 179.9° | 180.0° |
| C24 | C23 | C22 | H9 | 179.3° | 179.9° |
| C23 | C24 | C26 | H11 | 180.0° | 180.0° |
| C16 | N17 | N18 | C19 | 0.0° | 0.0° |
| C16 | N17 | N18 | H17 | 180.0° | 180.0° |
| C26 | C24 | C23 | H10 | 179.6° | 179.9° |
| F25 | C24 | C23 | H10 | 0.3° | 0.1° |
| F25 | C24 | C26 | H11 | 0.2° | 0.0° |
| C19 | N18 | N17 | H17 | 180.0° | 180.0° |
| N17 | N18 | C19 | H8 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H6 | C13 | C14 | H7 | 0.2° | 0.0° |
| H9 | C22 | C23 | H10 | 0.7° | 0.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
