RE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O17 | C4 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.39Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O16 | 119.4° | 120.0° |
| C3 | C2 | C1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| O16 | C2 | C1 | 120.5° | 120.0° |
| C2 | O16 | HO16 | 109.5° | 114.0° |
| C2 | C1 | C6 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.1° |
| C3 | C4 | O17 | 120.3° | 120.0° |
| C3 | C4 | C5 | 119.7° | 119.9° |
| O17 | C4 | C5 | 120.0° | 120.1° |
| C4 | O17 | HO17 | 109.5° | 114.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C7 | C8 | C9 | 105.7° | 109.4° |
| C7 | C8 | H8 | 110.8° | 109.4° |
| C7 | C8 | H8A | 111.6° | 109.5° |
| C8 | C7 | C6 | 115.8° | 109.5° |
| C8 | C7 | H7 | 107.4° | 109.5° |
| C8 | C7 | H7A | 106.0° | 109.4° |
| C9 | C8 | H8 | 110.8° | 109.5° |
| C9 | C8 | H8A | 111.6° | 109.5° |
| C8 | C9 | C10 | 119.5° | 119.9° |
| C8 | C9 | C14 | 121.3° | 120.0° |
| H8 | C8 | H8A | 106.5° | 109.5° |
| C6 | C7 | H7 | 107.4° | 109.5° |
| C6 | C7 | H7A | 106.0° | 109.4° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C7 | C6 | C1 | 120.3° | 120.0° |
| H7 | C7 | H7A | 114.6° | 109.5° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.6° | 120.1° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C10 | C9 | C14 | 119.2° | 120.1° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C9 | C14 | C13 | 120.1° | 120.1° |
| C9 | C14 | H14 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C13 | C12 | 121.1° | 119.9° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C12 | C13 | H13 | 119.5° | 120.0° |
| C13 | C12 | C11 | 118.3° | 119.9° |
| C13 | C12 | O15 | 121.6° | 120.0° |
| C11 | C12 | O15 | 120.1° | 120.1° |
| C12 | C11 | C10 | 120.8° | 119.9° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C12 | O15 | HO15 | 109.5° | 114.0° |
| C10 | C11 | H11 | 119.6° | 120.1° |
| C11 | C10 | H10 | 119.7° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O16 | C1 | 177.4° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O17 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | H1 | 178.5° | 180.0° |
| C3 | C2 | O16 | HO16 | 27.7° | 89.8° |
| O16 | C2 | C3 | C4 | 178.7° | 179.7° |
| O16 | C2 | C3 | H3 | 1.2° | 0.3° |
| O16 | C2 | C1 | C6 | 178.9° | 179.8° |
| O16 | C2 | C1 | H1 | 1.1° | 0.3° |
| C1 | C2 | C3 | C4 | 1.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.6° | 180.0° |
| C2 | C1 | C6 | C7 | 178.2° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | O16 | HO16 | 155.0° | 90.0° |
| C3 | C4 | O17 | C5 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C3 | C4 | O17 | HO17 | 147.5° | 90.0° |
| H3 | C3 | C4 | O17 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| O17 | C4 | C5 | C6 | 179.3° | 179.9° |
| O17 | C4 | C5 | H5 | 0.7° | 0.1° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.7° | 0.1° |
| C5 | C4 | O17 | HO17 | 32.6° | 90.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 121.4° | 120.0° |
| C7 | C8 | H8 | H8A | 121.5° | 120.0° |
| C8 | C7 | C6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | H7A | 117.1° | 120.0° |
| C8 | C7 | H7 | H7A | 117.4° | 120.0° |
| C8 | C7 | C6 | C5 | 8.0° | 90.0° |
| C8 | C7 | C6 | C1 | 170.6° | 89.9° |
| C7 | C8 | C9 | C10 | 117.1° | 90.3° |
| C7 | C8 | C9 | C14 | 63.1° | 90.0° |
| C9 | C8 | H8 | H8A | 121.6° | 120.0° |
| C9 | C8 | C7 | C6 | 163.7° | 180.0° |
| C9 | C8 | C7 | H7 | 43.7° | 60.0° |
| C9 | C8 | C7 | H7A | 79.2° | 60.0° |
| C8 | C9 | C10 | C14 | 179.8° | 179.7° |
| C8 | C9 | C14 | C13 | 178.9° | 180.0° |
| C8 | C9 | C14 | H14 | 1.2° | 0.1° |
| C8 | C9 | C10 | C11 | 178.7° | 179.7° |
| C8 | C9 | C10 | H10 | 1.3° | 0.0° |
| H8 | C8 | C7 | C6 | 43.7° | 60.0° |
| H8 | C8 | C7 | H7 | 76.3° | 60.0° |
| H8 | C8 | C7 | H7A | 160.8° | 180.0° |
| H8 | C8 | C9 | C10 | 3.0° | 149.7° |
| H8 | C8 | C9 | C14 | 176.9° | 29.9° |
| H8A | C8 | C7 | C6 | 74.9° | 60.0° |
| H8A | C8 | C7 | H7 | 165.2° | 180.0° |
| H8A | C8 | C7 | H7A | 42.3° | 60.0° |
| H8A | C8 | C9 | C10 | 121.5° | 29.7° |
| H8A | C8 | C9 | C14 | 58.3° | 150.0° |
| C6 | C7 | H7 | H7A | 117.4° | 120.0° |
| C7 | C6 | C5 | C1 | 178.6° | 179.9° |
| C7 | C6 | C5 | H5 | 0.6° | 0.0° |
| C7 | C6 | C1 | H1 | 1.9° | 0.0° |
| H7 | C7 | C6 | C5 | 128.0° | 30.1° |
| H7 | C7 | C6 | C1 | 50.6° | 150.0° |
| H7A | C7 | C6 | C5 | 109.1° | 150.1° |
| H7A | C7 | C6 | C1 | 72.3° | 30.0° |
| C5 | C6 | C1 | H1 | 179.5° | 179.9° |
| H5 | C5 | C6 | C1 | 179.2° | 180.0° |
| C10 | C9 | C14 | C13 | 1.3° | 0.3° |
| C10 | C9 | C14 | H14 | 178.7° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.2° | 179.7° |
| C9 | C14 | C13 | H14 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.4° | 0.1° |
| C9 | C14 | C13 | H13 | 179.6° | 179.9° |
| C14 | C9 | C10 | C11 | 1.5° | 0.6° |
| C14 | C9 | C10 | H10 | 178.5° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C14 | C13 | C12 | O15 | 179.9° | 180.0° |
| H14 | C14 | C13 | C12 | 179.6° | 180.0° |
| H14 | C14 | C13 | H13 | 0.5° | 0.0° |
| C13 | C12 | C11 | O15 | 179.6° | 179.9° |
| C13 | C12 | O15 | HO15 | 169.5° | 90.1° |
| C13 | C12 | C11 | C10 | 0.1° | 0.3° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| H13 | C13 | C12 | C11 | 179.7° | 179.9° |
| H13 | C13 | C12 | O15 | 0.1° | 0.0° |
| C11 | C12 | O15 | HO15 | 10.8° | 90.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.2° | 179.7° |
| O15 | C12 | C11 | C10 | 179.7° | 179.8° |
| O15 | C12 | C11 | H11 | 0.3° | 0.1° |
| H11 | C11 | C10 | H10 | 0.8° | 0.0° |
