S5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.56Å | |
| C2 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C | C14 | sing | 1.51Å | 1.57Å | |
| O2 | C14 | doub | 1.21Å | 1.26Å | |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | O1 | sing | 1.34Å | 1.26Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O | sing | 1.36Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 104.6° | 109.5° |
| C1 | C2 | C7 | 121.0° | 119.9° |
| C1 | C2 | C3 | 118.4° | 119.9° |
| C2 | C1 | H9 | 110.7° | 109.5° |
| C2 | C1 | H10 | 110.7° | 109.4° |
| C1 | C | C14 | 111.8° | 109.5° |
| C1 | C | H6 | 108.9° | 109.5° |
| C1 | C | H7 | 108.9° | 109.5° |
| C | C1 | H9 | 110.7° | 109.5° |
| C | C1 | H10 | 110.7° | 109.5° |
| C7 | C2 | C3 | 120.0° | 120.3° |
| C2 | C7 | C6 | 120.4° | 120.1° |
| C2 | C7 | H3 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H12 | 119.9° | 120.0° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C7 | C6 | H2 | 119.4° | 120.0° |
| C6 | C7 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.2° | 119.8° |
| C3 | C4 | H1 | 119.9° | 120.0° |
| C4 | C3 | H12 | 119.9° | 119.9° |
| C6 | C5 | C4 | 117.8° | 119.8° |
| C6 | C5 | C8 | 121.6° | 120.1° |
| C5 | C6 | H2 | 119.4° | 120.1° |
| C4 | C5 | C8 | 120.4° | 120.1° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C5 | C8 | C13 | 121.4° | 120.1° |
| C5 | C8 | C9 | 121.0° | 120.1° |
| C | C14 | O2 | 116.8° | 120.0° |
| C | C14 | O1 | 117.9° | 120.0° |
| C14 | C | H6 | 108.9° | 109.5° |
| C14 | C | H7 | 108.9° | 109.5° |
| O2 | C14 | O1 | 125.2° | 120.0° |
| C13 | C8 | C9 | 117.6° | 119.9° |
| C8 | C13 | C12 | 120.8° | 119.9° |
| C8 | C13 | H5 | 119.6° | 120.0° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C8 | C9 | H13 | 119.3° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C12 | C13 | H5 | 119.6° | 120.0° |
| C13 | C12 | H11 | 120.2° | 119.9° |
| C9 | C10 | C11 | 119.1° | 120.1° |
| C9 | C10 | H4 | 120.4° | 120.0° |
| C10 | C9 | H13 | 119.3° | 120.0° |
| C14 | O1 | H14 | 109.5° | 117.0° |
| C12 | C11 | C10 | 121.6° | 120.1° |
| C12 | C11 | O | 123.0° | 119.9° |
| C11 | C12 | H11 | 120.2° | 120.0° |
| C10 | C11 | O | 115.4° | 120.0° |
| C11 | C10 | H4 | 120.5° | 120.0° |
| C11 | O | H8 | 109.5° | 114.0° |
| H6 | C | H7 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H9 | 119.2° | 120.0° |
| C2 | C1 | C | H10 | 119.2° | 120.0° |
| C1 | C2 | C7 | C3 | 171.0° | 179.8° |
| C1 | C2 | C7 | C6 | 167.4° | 180.0° |
| C1 | C2 | C3 | C4 | 168.0° | 179.7° |
| C2 | C1 | C | C14 | 66.0° | 180.0° |
| C1 | C2 | C7 | H3 | 12.6° | 0.0° |
| C2 | C1 | C | H6 | 173.6° | 60.0° |
| C2 | C1 | C | H7 | 54.3° | 60.0° |
| C2 | C1 | H9 | H10 | 122.3° | 120.0° |
| C1 | C2 | C3 | H12 | 12.0° | 0.0° |
| C | C1 | C2 | C7 | 86.6° | 90.0° |
| C | C1 | C2 | C3 | 84.6° | 89.8° |
| C1 | C | C14 | H6 | 120.3° | 120.1° |
| C1 | C | C14 | H7 | 120.3° | 120.0° |
| C1 | C | C14 | O2 | 43.5° | 0.0° |
| C1 | C | C14 | O1 | 135.7° | 180.0° |
| C1 | C | H6 | H7 | 118.9° | 120.0° |
| C | C1 | H9 | H10 | 122.3° | 120.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 3.3° | 0.5° |
| C2 | C7 | C6 | C5 | 0.8° | 0.0° |
| C2 | C7 | C6 | H2 | 179.2° | 180.0° |
| C7 | C2 | C1 | H9 | 32.6° | 30.0° |
| C7 | C2 | C1 | H10 | 154.2° | 150.0° |
| C7 | C2 | C3 | H12 | 176.8° | 179.7° |
| C3 | C2 | C7 | C6 | 3.6° | 0.3° |
| C2 | C3 | C4 | H12 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C2 | C7 | H3 | 176.3° | 179.8° |
| C3 | C2 | C1 | H9 | 156.2° | 150.3° |
| C3 | C2 | C1 | H10 | 34.7° | 30.2° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.3° | 0.0° |
| C7 | C6 | C5 | C8 | 172.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.6° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C8 | 172.3° | 179.8° |
| C6 | C5 | C4 | C8 | 175.0° | 180.0° |
| C6 | C5 | C8 | C13 | 172.1° | 0.0° |
| C6 | C5 | C8 | C9 | 9.0° | 179.7° |
| C6 | C5 | C4 | H1 | 177.4° | 180.0° |
| C5 | C6 | C7 | H3 | 179.2° | 180.0° |
| C4 | C5 | C8 | C13 | 13.1° | 180.0° |
| C4 | C5 | C8 | C9 | 165.8° | 0.3° |
| C4 | C5 | C6 | H2 | 177.7° | 180.0° |
| C5 | C4 | C3 | H12 | 179.9° | 179.7° |
| C5 | C8 | C13 | C9 | 178.9° | 179.7° |
| C5 | C8 | C13 | C12 | 179.9° | 180.0° |
| C5 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | C5 | C4 | H1 | 7.7° | 0.0° |
| C8 | C5 | C6 | H2 | 7.4° | 0.0° |
| C5 | C8 | C13 | H5 | 0.1° | 0.0° |
| C5 | C8 | C9 | H13 | 0.3° | 0.0° |
| C | C14 | O2 | O1 | 179.1° | 179.9° |
| C14 | C | H6 | H7 | 119.0° | 120.0° |
| C14 | C | C1 | H9 | 53.2° | 60.0° |
| C14 | C | C1 | H10 | 174.7° | 60.0° |
| C | C14 | O1 | H14 | 179.1° | 180.0° |
| O2 | C14 | C | H6 | 76.9° | 120.1° |
| O2 | C14 | C | H7 | 163.8° | 120.0° |
| O2 | C14 | O1 | H14 | 0.0° | 0.1° |
| C8 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.8° | 0.2° |
| C8 | C13 | C12 | C11 | 0.1° | 0.0° |
| C8 | C13 | C12 | H11 | 179.9° | 179.9° |
| C13 | C8 | C9 | H13 | 179.2° | 179.7° |
| C9 | C8 | C13 | C12 | 1.0° | 0.2° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H4 | 179.9° | 179.7° |
| C9 | C8 | C13 | H5 | 179.1° | 179.8° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.9° | 0.3° |
| C13 | C12 | C11 | O | 176.7° | 179.7° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C9 | C10 | C11 | H4 | 180.0° | 179.7° |
| C9 | C10 | C11 | O | 176.8° | 179.7° |
| O1 | C14 | C | H6 | 103.9° | 60.0° |
| O1 | C14 | C | H7 | 15.4° | 60.0° |
| C12 | C11 | C10 | O | 177.8° | 180.0° |
| C12 | C11 | C10 | H4 | 179.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C12 | C11 | O | H8 | 180.0° | 90.1° |
| C10 | C11 | O | H8 | 2.2° | 89.9° |
| C10 | C11 | C12 | H11 | 179.1° | 179.8° |
| C11 | C10 | C9 | H13 | 179.8° | 180.0° |
| O | C11 | C10 | H4 | 3.2° | 0.0° |
| O | C11 | C12 | H11 | 3.3° | 0.2° |
| H1 | C4 | C3 | H12 | 0.1° | 0.1° |
| H2 | C6 | C7 | H3 | 0.8° | 0.0° |
| H4 | C10 | C9 | H13 | 0.1° | 0.3° |
| H5 | C13 | C12 | H11 | 0.1° | 0.0° |
| H6 | C | C1 | H9 | 67.2° | 60.0° |
| H6 | C | C1 | H10 | 54.4° | 179.9° |
| H7 | C | C1 | H9 | 173.5° | 180.0° |
| H7 | C | C1 | H10 | 64.9° | 60.0° |
