Q8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C11 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| SE | C4 | sing | 1.96Å | 1.67Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| O | C6 | doub | 1.21Å | 1.25Å | |
| C7 | N | sing | 1.46Å | 1.45Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.40Å | 1.50Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| SE | H6 | sing | 1.56Å | 1.46Å | |
| C | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O1 | C11 | 126.0° | 117.0° |
| O1 | C13 | H10 | 109.5° | 109.5° |
| O1 | C13 | H11 | 109.5° | 109.5° |
| O1 | C13 | H12 | 109.4° | 109.5° |
| O1 | C11 | C12 | 119.5° | 119.7° |
| O1 | C11 | N1 | 121.0° | 119.6° |
| C12 | C11 | N1 | 119.6° | 120.7° |
| C11 | C12 | C9 | 119.5° | 119.1° |
| C11 | C12 | H13 | 120.2° | 120.4° |
| C11 | N1 | C10 | 121.4° | 121.6° |
| C12 | C9 | C8 | 119.3° | 118.4° |
| C9 | C12 | H13 | 120.2° | 120.4° |
| C12 | C9 | H14 | 120.3° | 120.8° |
| N1 | C10 | C8 | 121.4° | 120.8° |
| N1 | C10 | H9 | 119.3° | 119.5° |
| C9 | C8 | C10 | 118.7° | 119.3° |
| C9 | C8 | C7 | 123.4° | 120.3° |
| C8 | C9 | H14 | 120.4° | 120.8° |
| C10 | C8 | C7 | 117.8° | 120.3° |
| C8 | C10 | H9 | 119.3° | 119.6° |
| SE | C4 | C5 | 118.4° | 120.1° |
| SE | C4 | C3 | 127.4° | 120.1° |
| C4 | SE | H6 | 109.5° | 101.0° |
| C8 | C7 | N | 117.7° | 109.5° |
| C8 | C7 | H4 | 107.4° | 109.5° |
| C8 | C7 | H5 | 107.4° | 109.4° |
| O | C6 | N | 128.5° | 120.0° |
| O | C6 | C5 | 115.4° | 120.0° |
| C7 | N | C6 | 125.7° | 120.0° |
| N | C7 | H4 | 107.4° | 109.5° |
| N | C7 | H5 | 107.4° | 109.5° |
| C7 | N | H8 | 117.2° | 120.0° |
| N | C6 | C5 | 116.0° | 120.0° |
| C6 | N | H8 | 117.2° | 120.0° |
| C6 | C5 | C4 | 117.2° | 120.1° |
| C6 | C5 | C | 120.9° | 120.2° |
| C5 | C4 | C3 | 114.1° | 119.9° |
| C4 | C5 | C | 121.9° | 119.7° |
| C4 | C3 | C2 | 123.0° | 120.2° |
| C4 | C3 | H3 | 118.5° | 119.9° |
| C5 | C | C1 | 119.7° | 119.9° |
| C5 | C | H7 | 120.2° | 120.1° |
| C3 | C2 | C1 | 120.9° | 120.3° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C2 | C3 | H3 | 118.5° | 119.9° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H1 | 119.8° | 119.9° |
| C1 | C | H7 | 120.1° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 119.6° | 119.8° |
| H4 | C7 | H5 | 109.4° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O1 | C11 | C12 | 174.1° | 180.0° |
| C13 | O1 | C11 | N1 | 5.8° | 0.2° |
| O1 | C13 | H10 | H11 | 120.0° | 120.0° |
| O1 | C13 | H10 | H12 | 120.0° | 120.0° |
| O1 | C13 | H11 | H12 | 120.0° | 120.0° |
| O1 | C11 | C12 | N1 | 179.9° | 179.7° |
| O1 | C11 | C12 | C9 | 178.6° | 180.0° |
| O1 | C11 | N1 | C10 | 178.3° | 179.7° |
| C11 | O1 | C13 | H10 | 180.0° | 180.0° |
| C11 | O1 | C13 | H11 | 60.0° | 60.0° |
| C11 | O1 | C13 | H12 | 60.0° | 60.0° |
| O1 | C11 | C12 | H13 | 1.4° | 0.2° |
| C11 | C12 | C9 | H13 | 180.0° | 179.8° |
| C12 | C11 | N1 | C10 | 1.6° | 0.0° |
| C11 | C12 | C9 | C8 | 1.5° | 0.5° |
| C11 | C12 | C9 | H14 | 178.5° | 180.0° |
| N1 | C11 | C12 | C9 | 1.3° | 0.2° |
| C11 | N1 | C10 | C8 | 2.2° | 0.0° |
| C11 | N1 | C10 | H9 | 177.8° | 180.0° |
| N1 | C11 | C12 | H13 | 178.7° | 179.9° |
| C12 | C9 | C8 | H14 | 180.0° | 179.5° |
| C12 | C9 | C8 | C10 | 2.0° | 0.5° |
| C12 | C9 | C8 | C7 | 179.3° | 179.8° |
| N1 | C10 | C8 | C9 | 2.4° | 0.3° |
| N1 | C10 | C8 | H9 | 180.0° | 180.0° |
| N1 | C10 | C8 | C7 | 178.9° | 180.0° |
| C9 | C8 | C10 | C7 | 178.7° | 179.7° |
| C9 | C8 | C7 | N | 26.9° | 90.3° |
| C9 | C8 | C7 | H4 | 148.1° | 149.7° |
| C9 | C8 | C7 | H5 | 94.3° | 29.7° |
| C9 | C8 | C10 | H9 | 177.6° | 179.7° |
| C8 | C9 | C12 | H13 | 178.5° | 179.7° |
| C10 | C8 | C7 | N | 154.4° | 90.0° |
| C10 | C8 | C7 | H4 | 33.3° | 30.0° |
| C10 | C8 | C7 | H5 | 84.4° | 150.0° |
| C10 | C8 | C9 | H14 | 178.0° | 179.9° |
| SE | C4 | C5 | C6 | 0.1° | 0.3° |
| SE | C4 | C5 | C3 | 179.6° | 179.7° |
| SE | C4 | C5 | C | 179.4° | 180.0° |
| SE | C4 | C3 | C2 | 178.4° | 179.7° |
| SE | C4 | C3 | H3 | 1.6° | 0.2° |
| C8 | C7 | N | H4 | 121.2° | 120.0° |
| C8 | C7 | N | H5 | 121.2° | 120.0° |
| C8 | C7 | N | C6 | 80.2° | 180.0° |
| C8 | C7 | H4 | H5 | 116.3° | 120.0° |
| C8 | C7 | N | H8 | 99.8° | 0.0° |
| C7 | C8 | C10 | H9 | 1.1° | 0.0° |
| C7 | C8 | C9 | H14 | 0.7° | 0.2° |
| O | C6 | N | C7 | 1.3° | 0.0° |
| O | C6 | N | C5 | 176.9° | 179.9° |
| O | C6 | C5 | C4 | 35.4° | 0.1° |
| O | C6 | C5 | C | 144.1° | 179.8° |
| O | C6 | N | H8 | 178.7° | 180.0° |
| C7 | N | C6 | H8 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 175.5° | 180.0° |
| N | C7 | H4 | H5 | 116.3° | 120.0° |
| N | C6 | C5 | C4 | 141.9° | 180.0° |
| N | C6 | C5 | C | 38.6° | 0.3° |
| C6 | N | C7 | H4 | 158.6° | 60.0° |
| C6 | N | C7 | H5 | 40.9° | 60.0° |
| C6 | C5 | C4 | C | 179.5° | 179.7° |
| C6 | C5 | C4 | C3 | 179.5° | 179.9° |
| C6 | C5 | C | C1 | 179.1° | 179.8° |
| C6 | C5 | C | H7 | 0.8° | 0.3° |
| C5 | C6 | N | H8 | 4.5° | 0.1° |
| C5 | C4 | C3 | C2 | 2.0° | 0.0° |
| C4 | C5 | C | C1 | 0.3° | 0.6° |
| C5 | C4 | C3 | H3 | 178.0° | 179.9° |
| C5 | C4 | SE | H6 | 180.0° | 90.0° |
| C4 | C5 | C | H7 | 179.7° | 180.0° |
| C3 | C4 | C5 | C | 1.0° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C4 | C3 | C2 | H2 | 178.3° | 179.9° |
| C3 | C4 | SE | H6 | 0.4° | 89.7° |
| C5 | C | C1 | H7 | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 0.8° | 0.6° |
| C5 | C | C1 | H1 | 179.2° | 179.7° |
| C3 | C2 | C1 | C | 0.2° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C2 | C3 | H3 | 178.3° | 179.9° |
| C2 | C1 | C | H7 | 179.3° | 179.9° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C | H7 | 0.7° | 0.2° |
| H2 | C2 | C3 | H3 | 1.7° | 0.0° |
| H4 | C7 | N | H8 | 21.4° | 120.0° |
| H5 | C7 | N | H8 | 139.1° | 120.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C12 | C9 | H14 | 1.5° | 0.1° |
