20C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.39Å | 1.49Å | Aromatic |
| C13 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.48Å | 1.49Å | |
| C6 | C5 | sing | 1.41Å | 1.49Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.49Å | |
| N8 | C7 | sing | 1.34Å | 1.36Å | |
| C7 | O12 | doub | 1.21Å | 1.28Å | |
| C10 | N8 | sing | 1.40Å | 1.35Å | |
| N8 | C9 | sing | 1.35Å | 1.35Å | |
| O11 | C9 | doub | 1.21Å | 1.28Å | |
| C18 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C10 | 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 | |
| C15 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | C16 | sing | 1.47Å | 1.52Å | |
| C16 | C17 | doub | 1.40Å | 1.49Å | Aromatic |
| O19 | C17 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O21 | C20 | doub | 1.22Å | 1.26Å | |
| O22 | C20 | sing | 1.35Å | 1.25Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C13 | 122.9° | 120.1° |
| C6 | C1 | C2 | 116.8° | 119.7° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | C9 | 137.9° | 134.3° |
| C13 | C1 | C2 | 120.3° | 120.2° |
| C1 | C13 | H13 | 109.5° | 109.4° |
| C1 | C13 | H13A | 109.5° | 109.5° |
| C1 | C13 | H13B | 109.4° | 109.4° |
| C1 | C2 | C3 | 120.1° | 120.5° |
| C1 | C2 | H2 | 120.0° | 119.7° |
| C3 | C2 | H2 | 119.9° | 119.8° |
| C2 | C3 | C4 | 126.0° | 120.5° |
| C2 | C3 | H3 | 117.0° | 119.7° |
| C4 | C3 | H3 | 117.0° | 119.8° |
| C3 | C4 | C5 | 117.4° | 119.7° |
| C3 | C4 | H4 | 121.3° | 120.2° |
| C5 | C4 | H4 | 121.3° | 120.1° |
| C4 | C5 | C7 | 134.7° | 134.3° |
| C4 | C5 | C6 | 119.7° | 119.8° |
| C7 | C5 | C6 | 105.6° | 105.9° |
| C5 | C7 | N8 | 110.2° | 108.6° |
| C5 | C7 | O12 | 123.4° | 125.7° |
| C5 | C6 | C9 | 102.2° | 105.9° |
| C6 | C9 | N8 | 112.7° | 108.6° |
| C6 | C9 | O11 | 122.3° | 125.7° |
| N8 | C7 | O12 | 126.4° | 125.7° |
| C7 | N8 | C10 | 128.0° | 124.5° |
| C7 | N8 | C9 | 109.3° | 111.1° |
| C10 | N8 | C9 | 122.6° | 124.4° |
| N8 | C10 | C18 | 122.4° | 119.8° |
| N8 | C10 | C14 | 122.5° | 119.9° |
| N8 | C9 | O11 | 124.9° | 125.7° |
| C18 | C10 | C14 | 115.1° | 120.3° |
| C10 | C18 | C17 | 124.4° | 119.8° |
| C10 | C18 | H18 | 117.8° | 120.1° |
| C10 | C14 | C15 | 124.1° | 120.4° |
| C10 | C14 | H14 | 118.0° | 119.8° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.6° |
| C15 | C14 | H14 | 117.9° | 119.9° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | C15 | H15 | 119.5° | 119.9° |
| C16 | C15 | H15 | 119.5° | 120.0° |
| C15 | C16 | C20 | 121.0° | 120.1° |
| C15 | C16 | C17 | 117.0° | 119.8° |
| C20 | C16 | C17 | 122.0° | 120.1° |
| C16 | C20 | O21 | 120.2° | 120.0° |
| C16 | C20 | O22 | 118.8° | 120.0° |
| C16 | C17 | O19 | 121.2° | 120.2° |
| C16 | C17 | C18 | 118.5° | 119.7° |
| O19 | C17 | C18 | 120.3° | 120.1° |
| C17 | O19 | HO19 | 109.5° | 114.0° |
| C17 | C18 | H18 | 117.8° | 120.1° |
| O21 | C20 | O22 | 121.1° | 120.0° |
| C20 | O22 | HO22 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C13 | C2 | 179.9° | 179.6° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | C7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 179.9° | 180.0° |
| C1 | C6 | C9 | N8 | 179.5° | 180.0° |
| C1 | C6 | C9 | O11 | 0.2° | 0.1° |
| C6 | C1 | C13 | H13 | 90.0° | 90.3° |
| C6 | C1 | C13 | H13A | 150.0° | 29.7° |
| C6 | C1 | C13 | H13B | 30.0° | 149.8° |
| C13 | C1 | C2 | C3 | 179.8° | 179.7° |
| C13 | C1 | C2 | H2 | 0.2° | 0.4° |
| C13 | C1 | C6 | C5 | 179.7° | 179.7° |
| C13 | C1 | C6 | C9 | 0.2° | 0.3° |
| C1 | C13 | H13 | H13A | 120.0° | 120.0° |
| C1 | C13 | H13 | H13B | 120.0° | 119.9° |
| C1 | C13 | H13A | H13B | 120.0° | 120.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.1° |
| C2 | C1 | C6 | C9 | 179.8° | 179.9° |
| C2 | C1 | C13 | H13 | 90.1° | 90.0° |
| C2 | C1 | C13 | H13A | 30.0° | 150.0° |
| C2 | C1 | C13 | H13B | 150.0° | 29.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.9° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C7 | C6 | 179.4° | 179.9° |
| C4 | C5 | C6 | C9 | 179.6° | 180.0° |
| C4 | C5 | C7 | N8 | 179.9° | 180.0° |
| C4 | C5 | C7 | O12 | 1.0° | 0.1° |
| H4 | C4 | C5 | C7 | 0.5° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| C7 | C5 | C6 | C9 | 0.0° | 0.0° |
| C5 | C7 | N8 | O12 | 179.1° | 179.9° |
| C5 | C7 | N8 | C10 | 179.0° | 179.9° |
| C5 | C7 | N8 | C9 | 0.7° | 0.0° |
| C6 | C5 | C7 | N8 | 0.5° | 0.0° |
| C6 | C5 | C7 | O12 | 179.6° | 179.9° |
| C5 | C6 | C9 | N8 | 0.4° | 0.0° |
| C5 | C6 | C9 | O11 | 179.7° | 180.0° |
| C6 | C9 | N8 | C7 | 0.7° | 0.0° |
| C6 | C9 | N8 | C10 | 179.1° | 179.9° |
| C6 | C9 | N8 | O11 | 179.3° | 180.0° |
| C7 | N8 | C10 | C9 | 178.0° | 179.9° |
| C7 | N8 | C9 | O11 | 180.0° | 180.0° |
| C7 | N8 | C10 | C18 | 147.6° | 0.2° |
| C7 | N8 | C10 | C14 | 34.5° | 180.0° |
| O12 | C7 | N8 | C10 | 1.9° | 0.0° |
| O12 | C7 | N8 | C9 | 179.9° | 179.9° |
| C10 | N8 | C9 | O11 | 1.6° | 0.1° |
| N8 | C10 | C18 | C14 | 178.1° | 179.8° |
| N8 | C10 | C14 | C15 | 179.0° | 180.0° |
| N8 | C10 | C14 | H14 | 1.0° | 0.1° |
| N8 | C10 | C18 | C17 | 178.8° | 179.8° |
| N8 | C10 | C18 | H18 | 1.2° | 0.2° |
| C9 | N8 | C10 | C18 | 34.4° | 179.7° |
| C9 | N8 | C10 | C14 | 143.6° | 0.1° |
| C18 | C10 | C14 | C15 | 0.9° | 0.2° |
| C18 | C10 | C14 | H14 | 179.1° | 179.8° |
| C10 | C18 | C17 | C16 | 0.4° | 0.4° |
| C10 | C18 | C17 | O19 | 179.7° | 179.8° |
| C10 | C18 | C17 | H18 | 180.0° | 179.6° |
| C10 | C14 | C15 | H14 | 180.0° | 179.9° |
| C10 | C14 | C15 | C16 | 0.8° | 0.0° |
| C10 | C14 | C15 | H15 | 179.2° | 180.0° |
| C14 | C10 | C18 | C17 | 0.7° | 0.4° |
| C14 | C10 | C18 | H18 | 179.2° | 180.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C20 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| H14 | C14 | C15 | C16 | 179.2° | 180.0° |
| H14 | C14 | C15 | H15 | 0.8° | 0.1° |
| C15 | C16 | C20 | C17 | 179.2° | 180.0° |
| C15 | C16 | C17 | O19 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.2° |
| C15 | C16 | C20 | O21 | 45.7° | 180.0° |
| C15 | C16 | C20 | O22 | 133.2° | 0.0° |
| H15 | C15 | C16 | C20 | 0.4° | 0.0° |
| H15 | C15 | C16 | C17 | 179.7° | 180.0° |
| C20 | C16 | C17 | O19 | 0.7° | 0.0° |
| C20 | C16 | C17 | C18 | 179.4° | 179.8° |
| C16 | C20 | O21 | O22 | 178.9° | 180.0° |
| C16 | C20 | O22 | HO22 | 179.0° | 180.0° |
| C16 | C17 | O19 | C18 | 179.9° | 179.8° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C16 | C17 | O19 | HO19 | 180.0° | 90.0° |
| C17 | C16 | C20 | O21 | 135.0° | 0.0° |
| C17 | C16 | C20 | O22 | 46.0° | 180.0° |
| O19 | C17 | C18 | H18 | 0.3° | 0.2° |
| C18 | C17 | O19 | HO19 | 0.1° | 89.8° |
| O21 | C20 | O22 | HO22 | 0.0° | 0.0° |
