REF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.47Å | 1.40Å | |
| C1 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.37Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.31Å | |
| C4 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O5 | C6 | sing | 1.35Å | 1.31Å | |
| C6 | O24 | doub | 1.22Å | 1.36Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.39Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | O20 | sing | 1.36Å | 1.38Å | |
| C10 | O19 | sing | 1.36Å | 1.33Å | |
| C11 | O12 | sing | 1.36Å | 1.30Å | |
| C11 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| O12 | C13 | sing | 1.35Å | 1.30Å | |
| C13 | O21 | doub | 1.22Å | 1.34Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | O23 | sing | 1.36Å | 1.36Å | |
| C16 | O22 | sing | 1.36Å | 1.39Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 116.6° |
| C2 | C1 | C14 | 118.6° | 118.8° |
| C1 | C2 | C3 | 117.1° | 117.4° |
| C1 | C2 | C11 | 122.9° | 122.3° |
| C6 | C1 | C14 | 122.1° | 124.6° |
| C1 | C6 | O5 | 121.6° | 119.2° |
| C1 | C6 | O24 | 118.6° | 120.4° |
| C1 | C14 | C15 | 119.2° | 119.1° |
| C1 | C14 | H14 | 120.4° | 120.4° |
| C3 | C2 | C11 | 119.9° | 120.3° |
| C2 | C3 | C4 | 120.4° | 120.3° |
| C2 | C3 | C7 | 117.0° | 117.4° |
| C2 | C11 | O12 | 121.8° | 119.8° |
| C2 | C11 | C16 | 118.1° | 117.9° |
| C4 | C3 | C7 | 122.6° | 122.4° |
| C3 | C4 | O5 | 121.2° | 119.8° |
| C3 | C4 | C10 | 116.7° | 117.8° |
| C3 | C7 | C8 | 119.8° | 118.7° |
| C3 | C7 | C13 | 119.4° | 116.6° |
| O5 | C4 | C10 | 122.1° | 122.4° |
| C4 | O5 | C6 | 120.4° | 119.0° |
| C4 | C10 | C9 | 121.4° | 120.2° |
| C4 | C10 | O19 | 122.6° | 119.9° |
| O5 | C6 | O24 | 119.8° | 120.4° |
| C8 | C7 | C13 | 120.9° | 124.6° |
| C7 | C8 | C9 | 118.7° | 119.2° |
| C7 | C8 | H8 | 120.7° | 120.4° |
| C7 | C13 | O12 | 122.1° | 119.2° |
| C7 | C13 | O21 | 117.9° | 120.4° |
| C8 | C9 | C10 | 120.8° | 121.7° |
| C8 | C9 | O20 | 121.1° | 119.2° |
| C9 | C8 | H8 | 120.7° | 120.4° |
| C10 | C9 | O20 | 118.1° | 119.1° |
| C9 | C10 | O19 | 115.9° | 119.9° |
| C9 | O20 | HO20 | 109.5° | 114.0° |
| C10 | O19 | HO19 | 109.5° | 114.1° |
| O12 | C11 | C16 | 120.1° | 122.4° |
| C11 | O12 | C13 | 119.9° | 118.8° |
| C11 | C16 | C15 | 119.6° | 120.1° |
| C11 | C16 | O22 | 120.5° | 120.0° |
| O12 | C13 | O21 | 120.1° | 120.4° |
| C14 | C15 | C16 | 121.6° | 121.8° |
| C14 | C15 | O23 | 119.7° | 119.1° |
| C15 | C14 | H14 | 120.4° | 120.5° |
| C16 | C15 | O23 | 118.7° | 119.1° |
| C15 | C16 | O22 | 120.0° | 119.9° |
| C15 | O23 | HO23 | 109.5° | 114.0° |
| C16 | O22 | HO22 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C14 | 179.9° | 179.1° |
| C1 | C2 | C3 | C11 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 8.9° |
| C1 | C2 | C3 | C7 | 179.8° | 170.6° |
| C2 | C1 | C6 | O5 | 0.8° | 22.8° |
| C2 | C1 | C6 | O24 | 179.1° | 157.1° |
| C1 | C2 | C11 | O12 | 179.4° | 178.7° |
| C1 | C2 | C11 | C16 | 0.9° | 0.2° |
| C2 | C1 | C14 | C15 | 0.6° | 0.8° |
| C2 | C1 | C14 | H14 | 179.4° | 179.2° |
| C6 | C1 | C2 | C3 | 0.4° | 1.4° |
| C6 | C1 | C2 | C11 | 179.8° | 178.5° |
| C1 | C6 | O5 | C4 | 0.4° | 34.5° |
| C1 | C6 | O5 | O24 | 179.9° | 179.9° |
| C6 | C1 | C14 | C15 | 179.4° | 178.2° |
| C6 | C1 | C14 | H14 | 0.6° | 1.8° |
| C14 | C1 | C2 | C3 | 179.6° | 179.5° |
| C14 | C1 | C2 | C11 | 0.3° | 0.6° |
| C14 | C1 | C6 | O5 | 179.2° | 158.1° |
| C14 | C1 | C6 | O24 | 1.0° | 22.0° |
| C1 | C14 | C15 | H14 | 180.0° | 180.0° |
| C1 | C14 | C15 | C16 | 0.7° | 0.3° |
| C1 | C14 | C15 | O23 | 178.7° | 179.6° |
| C2 | C3 | C4 | C7 | 179.9° | 179.5° |
| C2 | C3 | C4 | O5 | 0.7° | 1.6° |
| C2 | C3 | C4 | C10 | 179.2° | 179.5° |
| C2 | C3 | C7 | C8 | 179.4° | 179.8° |
| C2 | C3 | C7 | C13 | 0.3° | 1.2° |
| C3 | C2 | C11 | O12 | 0.7° | 1.3° |
| C3 | C2 | C11 | C16 | 178.9° | 179.7° |
| C11 | C2 | C3 | C4 | 179.5° | 171.2° |
| C11 | C2 | C3 | C7 | 0.3° | 9.3° |
| C2 | C11 | O12 | C16 | 179.6° | 178.9° |
| C2 | C11 | O12 | C13 | 0.5° | 23.7° |
| C2 | C11 | C16 | C15 | 0.8° | 0.7° |
| C2 | C11 | C16 | O22 | 178.5° | 179.3° |
| C3 | C4 | O5 | C10 | 179.8° | 178.9° |
| C3 | C4 | O5 | C6 | 0.3° | 23.5° |
| C4 | C3 | C7 | C8 | 0.4° | 0.7° |
| C4 | C3 | C7 | C13 | 179.9° | 178.3° |
| C3 | C4 | C10 | C9 | 0.5° | 0.6° |
| C3 | C4 | C10 | O19 | 179.3° | 179.4° |
| C7 | C3 | C4 | O5 | 179.5° | 178.9° |
| C7 | C3 | C4 | C10 | 0.7° | 0.0° |
| C3 | C7 | C8 | C13 | 179.7° | 178.9° |
| C3 | C7 | C8 | C9 | 0.1° | 0.9° |
| C3 | C7 | C13 | O12 | 0.5° | 23.1° |
| C3 | C7 | C13 | O21 | 179.9° | 157.0° |
| C3 | C7 | C8 | H8 | 179.9° | 179.1° |
| C4 | O5 | C6 | O24 | 179.4° | 145.4° |
| O5 | C4 | C10 | C9 | 179.7° | 178.3° |
| O5 | C4 | C10 | O19 | 0.5° | 1.7° |
| C10 | C4 | O5 | C6 | 179.5° | 157.6° |
| C4 | C10 | C9 | C8 | 0.0° | 0.5° |
| C4 | C10 | C9 | O19 | 179.8° | 180.0° |
| C4 | C10 | C9 | O20 | 179.7° | 179.5° |
| C4 | C10 | O19 | HO19 | 160.8° | 90.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | O20 | 179.4° | 179.7° |
| C8 | C7 | C13 | O12 | 179.2° | 158.0° |
| C8 | C7 | C13 | O21 | 0.4° | 22.0° |
| C13 | C7 | C8 | C9 | 179.6° | 178.0° |
| C7 | C13 | O12 | C11 | 0.1° | 35.0° |
| C7 | C13 | O12 | O21 | 179.6° | 179.9° |
| C13 | C7 | C8 | H8 | 0.4° | 2.0° |
| C8 | C9 | C10 | O20 | 179.7° | 180.0° |
| C8 | C9 | C10 | O19 | 179.8° | 179.5° |
| C8 | C9 | O20 | HO20 | 16.0° | 90.0° |
| C10 | C9 | C8 | H8 | 179.7° | 179.7° |
| C9 | C10 | O19 | HO19 | 19.4° | 90.0° |
| C10 | C9 | O20 | HO20 | 164.2° | 90.1° |
| O20 | C9 | C10 | O19 | 0.1° | 0.5° |
| O20 | C9 | C8 | H8 | 0.6° | 0.3° |
| C11 | O12 | C13 | O21 | 179.7° | 145.1° |
| O12 | C11 | C16 | C15 | 179.6° | 178.1° |
| O12 | C11 | C16 | O22 | 1.2° | 1.8° |
| C16 | C11 | O12 | C13 | 179.1° | 157.4° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | O22 | 179.2° | 180.0° |
| C11 | C16 | C15 | O23 | 179.4° | 179.6° |
| C11 | C16 | O22 | HO22 | 161.7° | 90.0° |
| C14 | C15 | C16 | O23 | 179.5° | 179.9° |
| C14 | C15 | C16 | O22 | 179.3° | 179.5° |
| C14 | C15 | O23 | HO23 | 16.1° | 90.0° |
| C16 | C15 | C14 | H14 | 179.3° | 179.7° |
| C15 | C16 | O22 | HO22 | 17.6° | 90.0° |
| C16 | C15 | O23 | HO23 | 163.4° | 90.0° |
| O23 | C15 | C16 | O22 | 0.2° | 0.4° |
| O23 | C15 | C14 | H14 | 1.3° | 0.4° |
