ID8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.22Å | 1.26Å | |
| C14 | O15 | sing | 1.35Å | 1.26Å | |
| C14 | C13 | sing | 1.47Å | 1.52Å | |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C8 | doub | 1.40Å | 1.51Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | N7 | sing | 1.39Å | 1.39Å | |
| N7 | C6 | sing | 1.40Å | 1.36Å | |
| C6 | C1 | sing | 1.39Å | 1.50Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C17 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.49Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C18 | sing | 1.51Å | 1.51Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | O15 | 120.3° | 120.0° |
| O16 | C14 | C13 | 119.2° | 120.0° |
| O15 | C14 | C13 | 120.5° | 120.0° |
| C14 | O15 | H15 | 109.5° | 117.1° |
| C14 | C13 | C12 | 118.9° | 120.2° |
| C14 | C13 | C8 | 121.5° | 120.2° |
| C12 | C13 | C8 | 119.6° | 119.6° |
| C13 | C12 | C11 | 120.7° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C13 | C8 | C9 | 116.2° | 119.6° |
| C13 | C8 | N7 | 117.2° | 120.2° |
| C12 | C11 | C10 | 120.8° | 120.4° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C12 | C11 | H11 | 119.6° | 119.8° |
| C11 | C10 | C9 | 121.0° | 120.4° |
| C10 | C11 | H11 | 119.6° | 119.8° |
| C11 | C10 | H10 | 119.5° | 119.8° |
| C10 | C9 | C8 | 121.7° | 120.1° |
| C9 | C10 | H10 | 119.5° | 119.7° |
| C10 | C9 | H9 | 119.1° | 120.0° |
| C9 | C8 | N7 | 126.6° | 120.2° |
| C8 | C9 | H9 | 119.1° | 119.9° |
| C8 | N7 | C6 | 118.6° | 120.0° |
| C8 | N7 | H7 | 120.7° | 119.9° |
| N7 | C6 | C1 | 122.2° | 120.0° |
| N7 | C6 | C5 | 118.4° | 120.1° |
| C6 | N7 | H7 | 120.6° | 120.0° |
| C1 | C6 | C5 | 117.8° | 119.9° |
| C6 | C1 | C17 | 121.9° | 120.1° |
| C6 | C1 | C2 | 118.0° | 119.9° |
| C6 | C5 | C4 | 121.8° | 119.9° |
| C6 | C5 | H5 | 119.1° | 120.0° |
| C17 | C1 | C2 | 120.1° | 120.0° |
| C1 | C17 | H171 | 109.5° | 109.4° |
| C1 | C17 | H172 | 109.5° | 109.5° |
| C1 | C17 | H173 | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C1 | C2 | C18 | 121.1° | 120.0° |
| C5 | C4 | C3 | 122.2° | 120.1° |
| C4 | C5 | H5 | 119.1° | 120.1° |
| C5 | C4 | H4 | 118.9° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.2° |
| C3 | C4 | H4 | 118.9° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C2 | C18 | 119.5° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C2 | C18 | H181 | 109.5° | 109.5° |
| C2 | C18 | H182 | 109.5° | 109.5° |
| C2 | C18 | H183 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H181 | C18 | H183 | 109.4° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | O15 | C13 | 178.6° | 179.7° |
| O16 | C14 | C13 | C12 | 35.1° | 177.5° |
| O16 | C14 | C13 | C8 | 142.9° | 2.8° |
| O16 | C14 | O15 | H15 | 0.0° | 0.0° |
| O15 | C14 | C13 | C12 | 146.3° | 2.8° |
| O15 | C14 | C13 | C8 | 35.7° | 177.0° |
| C14 | C13 | C12 | C8 | 178.0° | 179.7° |
| C14 | C13 | C12 | C11 | 179.4° | 180.0° |
| C14 | C13 | C8 | C9 | 179.7° | 179.7° |
| C14 | C13 | C8 | N7 | 1.4° | 0.0° |
| C13 | C14 | O15 | H15 | 178.6° | 179.8° |
| C14 | C13 | C12 | H12 | 0.6° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C8 | C9 | 2.4° | 0.6° |
| C12 | C13 | C8 | N7 | 179.3° | 179.8° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 1.4° | 0.3° |
| C13 | C8 | C9 | C10 | 2.2° | 0.7° |
| C13 | C8 | C9 | N7 | 178.1° | 179.6° |
| C13 | C8 | N7 | C6 | 166.9° | 81.1° |
| C8 | C13 | C12 | H12 | 178.6° | 179.7° |
| C13 | C8 | C9 | H9 | 177.8° | 179.6° |
| C13 | C8 | N7 | H7 | 13.1° | 98.9° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.0° | 0.4° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 179.0° | 179.9° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | N7 | 179.7° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | C8 | N7 | C6 | 11.2° | 98.5° |
| C8 | C9 | C10 | H10 | 179.0° | 179.7° |
| C9 | C8 | N7 | H7 | 168.9° | 81.4° |
| C8 | N7 | C6 | H7 | 180.0° | 180.0° |
| C8 | N7 | C6 | C1 | 61.4° | 174.6° |
| C8 | N7 | C6 | C5 | 103.6° | 5.1° |
| N7 | C8 | C9 | H9 | 0.3° | 0.0° |
| N7 | C6 | C1 | C5 | 165.0° | 179.7° |
| N7 | C6 | C1 | C17 | 13.4° | 0.0° |
| N7 | C6 | C1 | C2 | 168.0° | 180.0° |
| N7 | C6 | C5 | C4 | 168.9° | 180.0° |
| N7 | C6 | C5 | H5 | 11.1° | 0.0° |
| C6 | C1 | C17 | C2 | 178.6° | 180.0° |
| C1 | C6 | C5 | C4 | 3.3° | 0.3° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | C18 | 178.5° | 180.0° |
| C1 | C6 | N7 | H7 | 118.7° | 5.4° |
| C1 | C6 | C5 | H5 | 176.7° | 179.7° |
| C6 | C1 | C17 | H171 | 81.4° | 90.0° |
| C6 | C1 | C17 | H172 | 38.6° | 150.0° |
| C6 | C1 | C17 | H173 | 158.6° | 29.9° |
| C5 | C6 | C1 | C17 | 178.4° | 179.8° |
| C5 | C6 | C1 | C2 | 3.0° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.0° |
| C5 | C6 | N7 | H7 | 76.4° | 174.9° |
| C6 | C5 | C4 | H4 | 178.2° | 180.0° |
| C17 | C1 | C2 | C3 | 179.9° | 180.0° |
| C17 | C1 | C2 | C18 | 0.1° | 0.0° |
| C1 | C17 | H171 | H172 | 120.0° | 120.0° |
| C1 | C17 | H171 | H173 | 120.0° | 120.0° |
| C1 | C17 | H172 | H173 | 120.0° | 120.1° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C1 | C2 | C3 | C18 | 179.7° | 180.0° |
| C2 | C1 | C17 | H171 | 100.0° | 90.0° |
| C2 | C1 | C17 | H172 | 140.0° | 30.0° |
| C2 | C1 | C17 | H173 | 20.0° | 150.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | C18 | H181 | 103.8° | 90.0° |
| C1 | C2 | C18 | H182 | 136.2° | 150.0° |
| C1 | C2 | C18 | H183 | 16.2° | 29.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.2° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | C18 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 178.2° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.7° |
| C3 | C2 | C18 | H181 | 75.9° | 90.0° |
| C3 | C2 | C18 | H182 | 44.1° | 30.0° |
| C3 | C2 | C18 | H183 | 164.1° | 150.0° |
| C18 | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | C18 | H181 | H182 | 120.0° | 120.0° |
| C2 | C18 | H181 | H183 | 120.0° | 119.9° |
| C2 | C18 | H182 | H183 | 120.0° | 120.0° |
| H12 | C12 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C9 | H9 | 1.0° | 0.0° |
| H5 | C5 | C4 | H4 | 1.8° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 0.1° | 0.0° |
| H181 | C18 | H182 | H183 | 119.9° | 120.0° |
