D8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.35Å | 1.46Å | Aromatic |
| C01 | C16 | sing | 1.41Å | 1.49Å | Aromatic |
| C02 | C03 | sing | 1.43Å | 1.48Å | Aromatic |
| C03 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.53Å | |
| C05 | S09 | sing | 1.75Å | 1.75Å | Aromatic |
| C06 | O07 | sing | 1.35Å | 1.31Å | |
| C06 | O08 | doub | 1.22Å | 1.31Å | |
| S09 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.47Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| O07 | H07 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| 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) |
| C02 | C01 | C16 | 119.5° | 120.6° |
| C01 | C02 | C03 | 119.2° | 121.6° |
| C02 | C01 | H01 | 120.2° | 119.7° |
| C01 | C02 | H02 | 120.4° | 119.2° |
| C01 | C16 | C11 | 119.8° | 119.4° |
| C01 | C16 | C15 | 120.4° | 121.2° |
| C16 | C01 | H01 | 120.3° | 119.7° |
| C02 | C03 | C04 | 124.2° | 128.3° |
| C02 | C03 | C10 | 120.0° | 119.1° |
| C03 | C02 | H02 | 120.4° | 119.2° |
| C04 | C03 | C10 | 115.9° | 112.6° |
| C03 | C04 | C05 | 114.8° | 115.7° |
| C03 | C04 | H04 | 122.6° | 122.1° |
| C03 | C10 | S09 | 105.9° | 109.8° |
| C03 | C10 | C11 | 120.2° | 119.6° |
| C04 | C05 | C06 | 126.3° | 124.8° |
| C04 | C05 | S09 | 106.6° | 110.4° |
| C05 | C04 | H04 | 122.6° | 122.2° |
| C06 | C05 | S09 | 127.1° | 124.8° |
| C05 | C06 | O07 | 119.6° | 120.0° |
| C05 | C06 | O08 | 120.1° | 120.0° |
| C05 | S09 | C10 | 96.9° | 91.6° |
| O07 | C06 | O08 | 120.2° | 120.0° |
| C06 | O07 | H07 | 109.5° | 117.0° |
| S09 | C10 | C11 | 134.0° | 130.6° |
| C10 | C11 | C12 | 118.2° | 120.7° |
| C10 | C11 | C16 | 121.4° | 119.7° |
| C12 | C11 | C16 | 120.3° | 119.5° |
| C11 | C12 | C13 | 119.7° | 119.6° |
| C11 | C12 | H12 | 120.2° | 120.2° |
| C11 | C16 | C15 | 119.8° | 119.4° |
| C12 | C13 | C14 | 120.2° | 120.9° |
| C13 | C12 | H12 | 120.2° | 120.2° |
| C12 | C13 | H13 | 119.9° | 119.5° |
| C13 | C14 | C15 | 120.0° | 121.0° |
| C14 | C13 | H13 | 119.9° | 119.6° |
| C13 | C14 | H14 | 120.0° | 119.5° |
| C14 | C15 | C16 | 120.0° | 119.6° |
| C15 | C14 | H14 | 120.0° | 119.5° |
| C14 | C15 | H15 | 120.0° | 120.2° |
| C16 | C15 | H15 | 120.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C16 | H01 | 180.0° | 179.7° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C03 | C10 | 0.2° | 0.0° |
| C02 | C01 | C16 | C11 | 0.1° | 0.0° |
| C02 | C01 | C16 | C15 | 180.0° | 180.0° |
| C16 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C16 | C11 | C10 | 0.2° | 0.0° |
| C01 | C16 | C11 | C12 | 180.0° | 180.0° |
| C01 | C16 | C11 | C15 | 179.9° | 180.0° |
| C01 | C16 | C15 | C14 | 179.8° | 180.0° |
| C16 | C01 | C02 | H02 | 179.9° | 180.0° |
| C01 | C16 | C15 | H15 | 0.2° | 0.0° |
| C02 | C03 | C04 | C10 | 179.9° | 180.0° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C10 | S09 | 180.0° | 180.0° |
| C02 | C03 | C10 | C11 | 0.1° | 0.0° |
| C03 | C02 | C01 | H01 | 179.9° | 179.7° |
| C02 | C03 | C04 | H04 | 0.1° | 0.1° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C05 | S09 | 0.1° | 0.0° |
| C04 | C03 | C10 | S09 | 0.1° | 0.0° |
| C04 | C03 | C10 | C11 | 180.0° | 180.0° |
| C04 | C03 | C02 | H02 | 0.1° | 0.0° |
| C10 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C10 | S09 | C05 | 0.2° | 0.0° |
| C03 | C10 | S09 | C11 | 179.8° | 180.0° |
| C03 | C10 | C11 | C12 | 179.9° | 180.0° |
| C03 | C10 | C11 | C16 | 0.1° | 0.0° |
| C10 | C03 | C02 | H02 | 179.8° | 180.0° |
| C10 | C03 | C04 | H04 | 180.0° | 179.9° |
| C04 | C05 | C06 | S09 | 179.9° | 180.0° |
| C04 | C05 | C06 | O07 | 24.2° | 180.0° |
| C04 | C05 | C06 | O08 | 156.2° | 0.0° |
| C04 | C05 | S09 | C10 | 0.2° | 0.0° |
| C05 | C06 | O07 | O08 | 179.6° | 180.0° |
| C06 | C05 | S09 | C10 | 179.9° | 180.0° |
| C06 | C05 | C04 | H04 | 0.0° | 0.1° |
| C05 | C06 | O07 | H07 | 179.6° | 180.0° |
| S09 | C05 | C06 | O07 | 156.0° | 0.0° |
| S09 | C05 | C06 | O08 | 23.7° | 180.0° |
| C05 | S09 | C10 | C11 | 180.0° | 180.0° |
| S09 | C05 | C04 | H04 | 179.9° | 179.9° |
| O08 | C06 | O07 | H07 | 0.0° | 0.0° |
| S09 | C10 | C11 | C12 | 0.1° | 0.0° |
| S09 | C10 | C11 | C16 | 179.7° | 180.0° |
| C10 | C11 | C12 | C16 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C01 | H01 | 179.9° | 179.7° |
| C16 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C16 | C15 | H15 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C15 | C16 | C01 | H01 | 0.0° | 0.4° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| H01 | C01 | C02 | H02 | 0.1° | 0.3° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
