S7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| O6 | C5 | sing | 1.36Å | 1.40Å | |
| O6 | C7 | sing | 1.34Å | 1.35Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O11 | doub | 1.21Å | 1.22Å | |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O3 | C2 | doub | 1.22Å | 1.26Å | |
| C2 | O4 | sing | 1.35Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C16 | 119.8° | 119.7° |
| C5 | C1 | C2 | 121.9° | 120.2° |
| C1 | C5 | C12 | 120.1° | 119.6° |
| C1 | C5 | O6 | 122.5° | 120.1° |
| C16 | C1 | C2 | 118.3° | 120.1° |
| C1 | C16 | C15 | 120.2° | 119.9° |
| C1 | C16 | H16 | 119.9° | 120.1° |
| C1 | C2 | O3 | 119.4° | 120.0° |
| C1 | C2 | O4 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.1° |
| C16 | C15 | C14 | 120.0° | 120.3° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C14 | C15 | H15 | 120.0° | 119.8° |
| C15 | C14 | C12 | 119.5° | 120.4° |
| C15 | C14 | H14 | 120.2° | 119.8° |
| C12 | C14 | H14 | 120.2° | 119.8° |
| C14 | C12 | C13 | 121.9° | 119.9° |
| C14 | C12 | C5 | 120.2° | 120.2° |
| C13 | C12 | C5 | 117.8° | 119.9° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.4° | 109.4° |
| C12 | C5 | O6 | 117.3° | 120.2° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C5 | O6 | C7 | 113.9° | 117.0° |
| O6 | C7 | C8 | 118.4° | 120.0° |
| O6 | C7 | O11 | 122.4° | 120.0° |
| C8 | C7 | O11 | 119.1° | 120.0° |
| C7 | C8 | C10 | 119.5° | 117.5° |
| C7 | C8 | C9 | 113.1° | 117.5° |
| C7 | C8 | H8 | 94.4° | 115.6° |
| C10 | C8 | C9 | 61.2° | 60.0° |
| C10 | C8 | H8 | 131.9° | 117.5° |
| C8 | C10 | C9 | 59.2° | 60.0° |
| C8 | C10 | H10 | 131.3° | 117.5° |
| C8 | C10 | H10A | 136.4° | 117.5° |
| C9 | C8 | H8 | 137.3° | 117.5° |
| C8 | C9 | C10 | 59.6° | 60.0° |
| C8 | C9 | H9 | 131.1° | 117.5° |
| C8 | C9 | H9A | 136.2° | 117.5° |
| C9 | C10 | H10 | 131.4° | 117.5° |
| C9 | C10 | H10A | 136.4° | 117.5° |
| C10 | C9 | H9 | 131.2° | 117.5° |
| C10 | C9 | H9A | 136.2° | 117.5° |
| H10 | C10 | H10A | 74.1° | 115.5° |
| H9 | C9 | H9A | 74.4° | 115.5° |
| O3 | C2 | O4 | 120.3° | 120.0° |
| C2 | O4 | HO4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C16 | C2 | 180.0° | 179.7° |
| C5 | C1 | C16 | C15 | 1.2° | 0.3° |
| C5 | C1 | C16 | H16 | 178.8° | 179.8° |
| C1 | C5 | C12 | C14 | 0.4° | 0.6° |
| C1 | C5 | C12 | C13 | 179.3° | 179.7° |
| C1 | C5 | C12 | O6 | 178.7° | 179.5° |
| C1 | C5 | O6 | C7 | 76.2° | 90.6° |
| C5 | C1 | C2 | O3 | 46.3° | 0.3° |
| C5 | C1 | C2 | O4 | 131.1° | 179.7° |
| C1 | C16 | C15 | H16 | 180.0° | 179.9° |
| C1 | C16 | C15 | C14 | 3.4° | 0.1° |
| C1 | C16 | C15 | H15 | 176.6° | 180.0° |
| C16 | C1 | C5 | C12 | 0.7° | 0.6° |
| C16 | C1 | C5 | O6 | 179.3° | 180.0° |
| C16 | C1 | C2 | O3 | 133.7° | 180.0° |
| C16 | C1 | C2 | O4 | 48.9° | 0.0° |
| C2 | C1 | C16 | C15 | 178.8° | 180.0° |
| C2 | C1 | C16 | H16 | 1.2° | 0.0° |
| C2 | C1 | C5 | C12 | 179.3° | 179.7° |
| C2 | C1 | C5 | O6 | 0.7° | 0.2° |
| C1 | C2 | O3 | O4 | 177.4° | 180.0° |
| C1 | C2 | O4 | HO4 | 177.4° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C12 | 3.7° | 0.1° |
| C16 | C15 | C14 | H14 | 176.3° | 180.0° |
| H16 | C16 | C15 | C14 | 176.6° | 180.0° |
| H16 | C16 | C15 | H15 | 3.5° | 0.0° |
| C15 | C14 | C12 | H14 | 180.0° | 179.9° |
| C15 | C14 | C12 | C13 | 177.0° | 180.0° |
| C15 | C14 | C12 | C5 | 1.8° | 0.4° |
| H15 | C15 | C14 | C12 | 176.3° | 179.9° |
| H15 | C15 | C14 | H14 | 3.7° | 0.0° |
| C14 | C12 | C13 | C5 | 178.8° | 179.7° |
| C14 | C12 | C13 | H13 | 87.9° | 90.0° |
| C14 | C12 | C13 | H13A | 32.1° | 150.0° |
| C14 | C12 | C13 | H13B | 152.0° | 30.0° |
| C14 | C12 | C5 | O6 | 179.1° | 179.9° |
| H14 | C14 | C12 | C13 | 3.0° | 0.0° |
| H14 | C14 | C12 | C5 | 178.2° | 179.7° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 119.9° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | C5 | O6 | 2.1° | 0.3° |
| C5 | C12 | C13 | H13 | 90.9° | 89.7° |
| C5 | C12 | C13 | H13A | 149.1° | 30.3° |
| C5 | C12 | C13 | H13B | 29.1° | 150.3° |
| C12 | C5 | O6 | C7 | 102.5° | 90.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C5 | O6 | C7 | C8 | 166.6° | 180.0° |
| C5 | O6 | C7 | O11 | 16.0° | 0.1° |
| O6 | C7 | C8 | O11 | 177.5° | 179.9° |
| O6 | C7 | C8 | C10 | 51.2° | 179.9° |
| O6 | C7 | C8 | C9 | 17.8° | 111.3° |
| O6 | C7 | C8 | H8 | 164.4° | 34.4° |
| C7 | C8 | C10 | C9 | 101.8° | 107.5° |
| C7 | C8 | C10 | H8 | 128.9° | 145.0° |
| C7 | C8 | C9 | H8 | 126.0° | 145.0° |
| C7 | C8 | C10 | H10 | 18.2° | 0.0° |
| C7 | C8 | C10 | H10A | 131.6° | 145.0° |
| C7 | C8 | C9 | H9 | 127.8° | 145.0° |
| C7 | C8 | C9 | H9A | 14.5° | 0.0° |
| O11 | C7 | C8 | C10 | 131.3° | 0.1° |
| O11 | C7 | C8 | C9 | 159.8° | 68.8° |
| O11 | C7 | C8 | H8 | 13.1° | 145.6° |
| C10 | C8 | C9 | H8 | 121.9° | 107.5° |
| C8 | C10 | C9 | H10 | 120.0° | 107.5° |
| C8 | C10 | C9 | H10A | 126.7° | 107.5° |
| C8 | C10 | H10 | H10A | 138.9° | 145.7° |
| C8 | C10 | C9 | H9 | 120.0° | 107.5° |
| C8 | C10 | C9 | H9A | 126.6° | 107.5° |
| C8 | C9 | H9 | H9A | 138.7° | 145.7° |
| H8 | C8 | C10 | H10 | 110.6° | 145.0° |
| H8 | C8 | C10 | H10A | 2.7° | 0.0° |
| H8 | C8 | C9 | H9 | 1.9° | 0.0° |
| H8 | C8 | C9 | H9A | 111.4° | 145.0° |
| C9 | C10 | H10 | H10A | 138.9° | 145.7° |
| C10 | C9 | H9 | H9A | 138.7° | 145.7° |
| H10 | C10 | C9 | H9 | 120.0° | 145.0° |
| H10 | C10 | C9 | H9A | 6.7° | 0.0° |
| H10A | C10 | C9 | H9 | 6.7° | 0.0° |
| H10A | C10 | C9 | H9A | 106.7° | 145.0° |
| O3 | C2 | O4 | HO4 | 0.0° | 0.0° |
