TCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.22Å | 1.22Å | |
| C12 | C4 | sing | 1.48Å | 1.50Å | |
| C12 | C14 | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O7 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N9 | sing | 1.48Å | 1.41Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | O11 | sing | 1.22Å | 1.22Å | |
| N9 | O10 | doub | 1.22Å | 1.23Å | |
| C1 | O8 | sing | 1.36Å | 1.36Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | 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) |
| O13 | C12 | C4 | 118.4° | 120.0° |
| O13 | C12 | C14 | 120.5° | 120.0° |
| C4 | C12 | C14 | 121.0° | 120.0° |
| C12 | C4 | C3 | 118.6° | 120.0° |
| C12 | C4 | C5 | 121.0° | 120.1° |
| C12 | C14 | C19 | 119.1° | 120.2° |
| C12 | C14 | C15 | 120.6° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C4 | C3 | C2 | 119.6° | 119.8° |
| C4 | C3 | H3 | 120.2° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.1° |
| C3 | C2 | O7 | 118.8° | 119.9° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| O7 | C2 | C1 | 121.3° | 120.0° |
| C2 | O7 | HO7 | 109.5° | 114.0° |
| C2 | C1 | C6 | 120.7° | 120.2° |
| C2 | C1 | O8 | 119.9° | 119.9° |
| C5 | C6 | N9 | 119.3° | 119.9° |
| C5 | C6 | C1 | 119.5° | 120.2° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| N9 | C6 | C1 | 121.2° | 119.9° |
| C6 | N9 | O11 | 119.3° | 120.0° |
| C6 | N9 | O10 | 121.4° | 120.0° |
| C6 | C1 | O8 | 119.5° | 119.9° |
| O11 | N9 | O10 | 119.2° | 120.0° |
| C1 | O8 | HO8 | 109.5° | 114.0° |
| C19 | C14 | C15 | 120.3° | 119.7° |
| C14 | C19 | C18 | 119.8° | 119.9° |
| C14 | C19 | H19 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C14 | C15 | H15 | 120.1° | 120.1° |
| C19 | C18 | C17 | 120.0° | 120.2° |
| C18 | C19 | H19 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C17 | C20 | 119.9° | 119.8° |
| C18 | C17 | C16 | 120.2° | 120.3° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C20 | C17 | C16 | 119.9° | 119.9° |
| C17 | C20 | H20 | 109.5° | 109.5° |
| C17 | C20 | H20A | 109.5° | 109.4° |
| C17 | C20 | H20B | 109.5° | 109.5° |
| C17 | C16 | C15 | 119.9° | 120.2° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.1° | 120.1° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C4 | C14 | 177.2° | 179.6° |
| O13 | C12 | C4 | C3 | 24.6° | 33.8° |
| O13 | C12 | C4 | C5 | 153.3° | 145.9° |
| O13 | C12 | C14 | C19 | 45.0° | 7.4° |
| O13 | C12 | C14 | C15 | 135.5° | 172.2° |
| C12 | C4 | C3 | C5 | 177.9° | 179.7° |
| C12 | C4 | C3 | C2 | 179.0° | 180.0° |
| C12 | C4 | C5 | C6 | 178.5° | 180.0° |
| C4 | C12 | C14 | C19 | 132.1° | 172.2° |
| C4 | C12 | C14 | C15 | 47.4° | 8.1° |
| C12 | C4 | C3 | H3 | 1.0° | 0.1° |
| C12 | C4 | C5 | H5 | 1.5° | 0.1° |
| C14 | C12 | C4 | C3 | 158.3° | 146.6° |
| C14 | C12 | C4 | C5 | 23.9° | 33.7° |
| C12 | C14 | C19 | C15 | 179.4° | 179.7° |
| C12 | C14 | C19 | C18 | 179.8° | 180.0° |
| C12 | C14 | C15 | C16 | 179.8° | 179.8° |
| C12 | C14 | C19 | H19 | 0.2° | 0.1° |
| C12 | C14 | C15 | H15 | 0.2° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | O7 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 1.0° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H5 | 179.3° | 179.6° |
| C5 | C4 | C3 | C2 | 1.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N9 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H3 | 178.9° | 179.8° |
| C3 | C2 | O7 | C1 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 0.3° |
| C3 | C2 | C1 | O8 | 179.2° | 179.9° |
| C3 | C2 | O7 | HO7 | 180.0° | 90.0° |
| O7 | C2 | C1 | C6 | 179.7° | 179.7° |
| O7 | C2 | C1 | O8 | 0.6° | 0.1° |
| O7 | C2 | C3 | H3 | 0.8° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | N9 | 179.8° | 179.7° |
| C2 | C1 | C6 | O8 | 179.7° | 179.7° |
| C1 | C2 | C3 | H3 | 179.0° | 179.9° |
| C1 | C2 | O7 | HO7 | 0.1° | 90.0° |
| C2 | C1 | O8 | HO8 | 176.6° | 89.9° |
| C5 | C6 | N9 | C1 | 179.9° | 180.0° |
| C5 | C6 | N9 | O11 | 7.2° | 0.1° |
| C5 | C6 | N9 | O10 | 172.1° | 180.0° |
| C5 | C6 | C1 | O8 | 179.6° | 180.0° |
| C6 | N9 | O11 | O10 | 179.3° | 179.9° |
| N9 | C6 | C1 | O8 | 0.5° | 0.1° |
| N9 | C6 | C5 | H5 | 0.3° | 0.1° |
| C1 | C6 | N9 | O11 | 173.0° | 180.0° |
| C1 | C6 | N9 | O10 | 7.7° | 0.0° |
| C1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C1 | O8 | HO8 | 3.7° | 89.7° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C14 | C15 | C16 | 0.4° | 0.6° |
| C14 | C19 | C18 | H18 | 179.8° | 180.0° |
| C19 | C14 | C15 | H15 | 179.6° | 179.7° |
| C15 | C14 | C19 | C18 | 0.4° | 0.3° |
| C14 | C15 | C16 | C17 | 0.2° | 0.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | C19 | H19 | 179.6° | 179.7° |
| C14 | C15 | C16 | H16 | 179.8° | 179.8° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C20 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C18 | C17 | C20 | C16 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C20 | H20 | 90.1° | 90.0° |
| C18 | C17 | C20 | H20A | 149.9° | 150.0° |
| C18 | C17 | C20 | H20B | 29.9° | 30.0° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C20 | C17 | C16 | C15 | 179.8° | 179.7° |
| C20 | C17 | C18 | H18 | 0.2° | 0.0° |
| C17 | C20 | H20 | H20A | 120.0° | 120.0° |
| C17 | C20 | H20 | H20B | 120.0° | 120.0° |
| C17 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | C17 | C16 | H16 | 0.2° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C16 | C17 | C20 | H20 | 90.1° | 90.0° |
| C16 | C17 | C20 | H20A | 29.9° | 30.0° |
| C16 | C17 | C20 | H20B | 149.9° | 150.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.7° |
| H19 | C19 | C18 | H18 | 0.2° | 0.0° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H16 | C16 | C15 | H15 | 0.1° | 0.0° |
