Q85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.46Å | 1.46Å | |
| C13 | SE1 | sing | 1.96Å | 1.91Å | |
| C7 | O2 | doub | 1.22Å | 1.25Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| SE1 | H13 | sing | 1.56Å | 1.46Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.7° | 120.2° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | H9 | 119.7° | 119.9° |
| C10 | C11 | H10 | 120.0° | 119.9° |
| C10 | C9 | C8 | 120.4° | 119.9° |
| C10 | C9 | H8 | 119.8° | 120.1° |
| C9 | C10 | H9 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.2° |
| C12 | C11 | H10 | 120.0° | 119.9° |
| C11 | C12 | H11 | 120.1° | 119.9° |
| C9 | C8 | C13 | 118.4° | 119.7° |
| C9 | C8 | C7 | 121.7° | 120.2° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| C12 | C13 | C8 | 120.8° | 119.9° |
| C12 | C13 | SE1 | 122.1° | 120.0° |
| C13 | C12 | H11 | 120.2° | 119.9° |
| C13 | C8 | C7 | 119.7° | 120.2° |
| C8 | C13 | SE1 | 117.1° | 120.1° |
| C8 | C7 | N1 | 117.5° | 120.0° |
| C8 | C7 | O2 | 119.8° | 120.0° |
| C7 | N1 | C6 | 121.0° | 120.0° |
| N1 | C7 | O2 | 122.7° | 120.0° |
| C7 | N1 | H12 | 119.5° | 120.0° |
| N1 | C6 | C5 | 113.9° | 109.5° |
| N1 | C6 | H6 | 108.4° | 109.5° |
| N1 | C6 | H7 | 108.4° | 109.5° |
| C6 | N1 | H12 | 119.5° | 120.0° |
| C13 | SE1 | H13 | 109.5° | 101.0° |
| C6 | C5 | C14 | 120.5° | 120.0° |
| C6 | C5 | C4 | 121.6° | 119.9° |
| C5 | C6 | H6 | 108.4° | 109.5° |
| C5 | C6 | H7 | 108.4° | 109.4° |
| C14 | C5 | C4 | 117.9° | 120.1° |
| C5 | C14 | C15 | 121.4° | 120.0° |
| C5 | C14 | H14 | 119.3° | 119.9° |
| C5 | C4 | C3 | 121.3° | 120.1° |
| C5 | C4 | H5 | 119.3° | 120.0° |
| C14 | C15 | C2 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.0° | 119.9° |
| C4 | C3 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | 119.3° | 120.0° |
| C15 | C2 | C3 | 119.3° | 119.9° |
| C15 | C2 | O1 | 121.7° | 120.0° |
| C2 | C15 | H15 | 120.0° | 120.0° |
| C3 | C2 | O1 | 119.0° | 120.1° |
| C2 | C3 | H4 | 120.0° | 120.0° |
| C2 | O1 | C1 | 119.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C9 | H8 | 179.4° | 179.9° |
| C10 | C11 | C12 | H11 | 179.2° | 180.0° |
| C9 | C10 | C11 | C12 | 1.2° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 2.8° | 0.0° |
| C10 | C9 | C8 | C7 | 177.7° | 179.7° |
| C9 | C10 | C11 | H10 | 178.8° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.4° | 0.0° |
| C11 | C12 | C13 | SE1 | 178.3° | 179.7° |
| C12 | C11 | C10 | H9 | 178.8° | 180.0° |
| C9 | C8 | C13 | C12 | 3.1° | 0.0° |
| C9 | C8 | C13 | C7 | 175.0° | 179.7° |
| C9 | C8 | C7 | N1 | 42.0° | 0.3° |
| C9 | C8 | C13 | SE1 | 179.8° | 179.7° |
| C9 | C8 | C7 | O2 | 139.9° | 179.7° |
| C8 | C9 | C10 | H9 | 179.4° | 180.0° |
| C12 | C13 | C8 | SE1 | 177.1° | 179.7° |
| C12 | C13 | C8 | C7 | 178.2° | 179.7° |
| C13 | C12 | C11 | H10 | 179.2° | 179.9° |
| C12 | C13 | SE1 | H13 | 180.0° | 90.3° |
| C13 | C8 | C7 | N1 | 143.1° | 180.0° |
| C13 | C8 | C7 | O2 | 35.0° | 0.0° |
| C13 | C8 | C9 | H8 | 177.3° | 180.0° |
| C8 | C13 | C12 | H11 | 178.6° | 180.0° |
| C8 | C13 | SE1 | H13 | 3.0° | 90.0° |
| C8 | C7 | N1 | O2 | 178.1° | 180.0° |
| C8 | C7 | N1 | C6 | 178.3° | 180.0° |
| C7 | C8 | C13 | SE1 | 4.7° | 0.0° |
| C7 | C8 | C9 | H8 | 2.3° | 0.4° |
| C8 | C7 | N1 | H12 | 1.7° | 0.1° |
| C7 | N1 | C6 | H12 | 180.0° | 179.9° |
| C7 | N1 | C6 | C5 | 93.4° | 180.0° |
| C7 | N1 | C6 | H6 | 27.2° | 59.9° |
| C7 | N1 | C6 | H7 | 146.0° | 60.0° |
| C6 | N1 | C7 | O2 | 0.2° | 0.0° |
| N1 | C6 | C5 | H6 | 120.6° | 120.1° |
| N1 | C6 | C5 | H7 | 120.6° | 120.0° |
| N1 | C6 | C5 | C14 | 149.5° | 90.0° |
| N1 | C6 | C5 | C4 | 32.8° | 89.8° |
| N1 | C6 | H6 | H7 | 118.0° | 120.0° |
| SE1 | C13 | C12 | H11 | 1.7° | 0.3° |
| O2 | C7 | N1 | H12 | 179.8° | 180.0° |
| C6 | C5 | C14 | C4 | 177.9° | 179.7° |
| C6 | C5 | C14 | C15 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 178.0° | 179.7° |
| C6 | C5 | C4 | H5 | 2.0° | 0.3° |
| C5 | C6 | H6 | H7 | 118.0° | 119.9° |
| C5 | C6 | N1 | H12 | 86.6° | 0.1° |
| C6 | C5 | C14 | H14 | 0.9° | 0.3° |
| C5 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C5 | C4 | C3 | 4.1° | 0.0° |
| C5 | C14 | C15 | C2 | 1.9° | 0.6° |
| C14 | C5 | C4 | H5 | 175.8° | 180.0° |
| C14 | C5 | C6 | H6 | 89.9° | 150.0° |
| C14 | C5 | C6 | H7 | 28.8° | 30.0° |
| C5 | C14 | C15 | H15 | 178.1° | 180.0° |
| C4 | C5 | C14 | C15 | 3.0° | 0.3° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 4.1° | 0.0° |
| C5 | C4 | C3 | H4 | 175.9° | 180.0° |
| C4 | C5 | C6 | H6 | 87.9° | 30.3° |
| C4 | C5 | C6 | H7 | 153.4° | 150.3° |
| C4 | C5 | C14 | H14 | 177.0° | 180.0° |
| C14 | C15 | C2 | H15 | 180.0° | 179.4° |
| C14 | C15 | C2 | C3 | 1.8° | 0.6° |
| C14 | C15 | C2 | O1 | 179.6° | 179.7° |
| C4 | C3 | C2 | C15 | 2.9° | 0.3° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 178.5° | 180.0° |
| C15 | C2 | C3 | O1 | 178.6° | 179.7° |
| C15 | C2 | O1 | C1 | 32.5° | 0.3° |
| C15 | C2 | C3 | H4 | 177.1° | 179.7° |
| C2 | C15 | C14 | H14 | 178.1° | 179.7° |
| C3 | C2 | O1 | C1 | 148.9° | 180.0° |
| C2 | C3 | C4 | H5 | 175.8° | 180.0° |
| C3 | C2 | C15 | H15 | 178.2° | 180.0° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H2 | 60.0° | 59.9° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 1.5° | 0.0° |
| O1 | C2 | C15 | H15 | 0.4° | 0.3° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 4.2° | 0.0° |
| H6 | C6 | N1 | H12 | 152.8° | 120.0° |
| H7 | C6 | N1 | H12 | 34.0° | 120.0° |
| H8 | C9 | C10 | H9 | 0.6° | 0.0° |
| H9 | C10 | C11 | H10 | 1.2° | 0.0° |
| H10 | C11 | C12 | H11 | 0.8° | 0.0° |
| H14 | C14 | C15 | H15 | 1.9° | 0.3° |
