G50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.38Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | |
| C1 | C6 | sing | 1.39Å | 1.39Å | |
| C5 | C7 | sing | 1.46Å | 1.56Å | |
| C7 | C8 | sing | 1.54Å | 1.56Å | |
| C8 | C9 | sing | 1.53Å | 1.61Å | |
| C6 | O1 | sing | 1.36Å | 1.35Å | |
| C7 | O2 | doub | 1.25Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | |
| C12 | C13 | sing | 1.40Å | 1.38Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.41Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | |
| C13 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | O4 | sing | 1.36Å | 1.34Å | |
| C4 | O5 | sing | 1.36Å | 1.36Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| O1 | HA | sing | 0.97Å | 0.95Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C9 | H9C1 | sing | 1.10Å | 1.10Å | |
| C9 | H9C2 | sing | 1.10Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| O3 | HB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | C6 | 119.0° | 120.0° |
| C1 | C2 | O4 | 118.7° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | O4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.7° | 119.9° |
| C3 | C4 | C5 | 119.6° | 120.0° |
| C3 | C4 | O5 | 117.3° | 119.1° |
| C4 | C3 | H3 | 119.7° | 120.1° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C4 | C5 | C7 | 122.9° | 120.0° |
| C5 | C4 | O5 | 123.0° | 120.9° |
| C5 | C6 | C1 | 121.7° | 120.0° |
| C6 | C5 | C7 | 118.9° | 120.0° |
| C5 | C6 | O1 | 122.7° | 121.0° |
| C1 | C6 | O1 | 115.7° | 119.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C5 | C7 | C8 | 123.9° | 119.8° |
| C5 | C7 | O2 | 117.9° | 120.6° |
| C7 | C8 | C9 | 109.8° | 113.2° |
| C8 | C7 | O2 | 118.2° | 119.6° |
| C7 | C8 | H8C1 | 109.3° | 107.9° |
| C7 | C8 | H8C2 | 109.3° | 107.9° |
| C8 | C9 | C10 | 110.3° | 111.7° |
| C9 | C8 | H8C1 | 109.4° | 109.3° |
| C9 | C8 | H8C2 | 109.3° | 109.3° |
| C8 | C9 | H9C1 | 109.2° | 110.3° |
| C8 | C9 | H9C2 | 109.0° | 110.3° |
| C6 | O1 | HA | 109.5° | 110.1° |
| C9 | C10 | C11 | 117.8° | 119.4° |
| C9 | C10 | C15 | 122.4° | 119.5° |
| C10 | C9 | H9C1 | 109.2° | 109.5° |
| C10 | C9 | H9C2 | 109.0° | 109.4° |
| C10 | C11 | C12 | 120.4° | 119.5° |
| C11 | C10 | C15 | 119.8° | 121.1° |
| C10 | C11 | H11 | 119.8° | 121.1° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | H11 | 119.8° | 119.4° |
| C11 | C12 | H12 | 119.8° | 119.7° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | O3 | 117.3° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.3° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | O3 | 122.6° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.3° |
| C10 | C15 | C14 | 119.3° | 119.4° |
| C10 | C15 | H15 | 120.4° | 121.0° |
| C14 | C15 | H15 | 120.3° | 119.5° |
| C15 | C14 | H14 | 120.0° | 119.7° |
| C13 | O3 | HB | 109.5° | 110.3° |
| C2 | O4 | H4 | 109.5° | 110.3° |
| C4 | O5 | H5 | 109.5° | 110.2° |
| H8C1 | C8 | H8C2 | 109.7° | 109.0° |
| H9C1 | C9 | H9C2 | 110.1° | 105.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | O4 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C2 | C1 | C6 | O1 | 179.6° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | O4 | H4 | 69.2° | 89.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.1° |
| C2 | C3 | C4 | O5 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C3 | C2 | O4 | H4 | 110.6° | 90.8° |
| C3 | C4 | C5 | O5 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C4 | C3 | C2 | O4 | 179.5° | 180.0° |
| C3 | C4 | O5 | H5 | 79.9° | 174.1° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C7 | C8 | 42.1° | 90.0° |
| C4 | C5 | C6 | O1 | 179.9° | 179.9° |
| C4 | C5 | C7 | O2 | 138.8° | 90.1° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C5 | C4 | O5 | H5 | 99.8° | 5.8° |
| C5 | C6 | C1 | O1 | 180.0° | 179.9° |
| C6 | C5 | C7 | C8 | 138.2° | 90.0° |
| C6 | C5 | C7 | O2 | 40.9° | 89.9° |
| C6 | C5 | C4 | O5 | 179.8° | 179.9° |
| C5 | C6 | C1 | H1 | 179.6° | 180.0° |
| C5 | C6 | O1 | HA | 63.7° | 167.5° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | O4 | 179.1° | 180.0° |
| C1 | C6 | O1 | HA | 116.3° | 12.4° |
| C5 | C7 | C8 | O2 | 179.1° | 179.9° |
| C5 | C7 | C8 | C9 | 164.9° | 151.3° |
| C7 | C5 | C6 | O1 | 0.2° | 0.1° |
| C7 | C5 | C4 | O5 | 0.1° | 0.1° |
| C5 | C7 | C8 | H8C1 | 75.1° | 30.1° |
| C5 | C7 | C8 | H8C2 | 45.0° | 87.6° |
| C7 | C8 | C9 | H8C1 | 120.0° | 120.4° |
| C7 | C8 | C9 | H8C2 | 119.9° | 120.3° |
| C7 | C8 | C9 | C10 | 178.4° | 179.6° |
| C7 | C8 | H8C1 | H8C2 | 119.8° | 117.0° |
| C7 | C8 | C9 | H9C1 | 61.6° | 57.6° |
| C7 | C8 | C9 | H9C2 | 58.8° | 58.5° |
| C9 | C8 | C7 | O2 | 16.1° | 28.9° |
| C8 | C9 | C10 | H9C1 | 120.0° | 122.4° |
| C8 | C9 | C10 | H9C2 | 119.6° | 122.3° |
| C8 | C9 | C10 | C11 | 35.0° | 90.0° |
| C8 | C9 | C10 | C15 | 144.2° | 90.0° |
| C9 | C8 | H8C1 | H8C2 | 119.9° | 119.4° |
| C8 | C9 | H9C1 | H9C2 | 119.7° | 119.1° |
| O1 | C6 | C1 | H1 | 0.4° | 0.1° |
| O2 | C7 | C8 | H8C1 | 104.0° | 150.0° |
| O2 | C7 | C8 | H8C2 | 135.9° | 92.3° |
| C9 | C10 | C11 | C15 | 179.2° | 180.0° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C15 | C14 | 179.5° | 180.0° |
| C10 | C9 | C8 | H8C1 | 58.4° | 60.0° |
| C10 | C9 | C8 | H8C2 | 61.7° | 59.3° |
| C10 | C9 | H9C1 | H9C2 | 119.7° | 117.7° |
| C9 | C10 | C11 | H11 | 1.5° | 0.0° |
| C9 | C10 | C15 | H15 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C9 | H9C1 | 155.0° | 147.6° |
| C11 | C10 | C9 | H9C2 | 84.6° | 32.4° |
| C11 | C10 | C15 | H15 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 178.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | O3 | 179.8° | 179.9° |
| C12 | C13 | C14 | O3 | 179.1° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | H11 | 178.6° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C12 | C13 | O3 | HB | 19.3° | 30.0° |
| C13 | C14 | C15 | C10 | 0.6° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.4° | 180.0° |
| C14 | C13 | C12 | H12 | 178.9° | 180.0° |
| C14 | C13 | O3 | HB | 161.6° | 149.9° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C10 | C9 | H9C1 | 24.2° | 32.4° |
| C15 | C10 | C9 | H9C2 | 96.2° | 147.6° |
| C15 | C10 | C11 | H11 | 179.3° | 180.0° |
| C10 | C15 | C14 | H14 | 179.4° | 179.9° |
| C15 | C14 | C13 | O3 | 179.2° | 179.9° |
| O3 | C13 | C12 | H12 | 0.3° | 0.1° |
| O3 | C13 | C14 | H14 | 0.8° | 0.0° |
| O4 | C2 | C3 | H3 | 0.5° | 0.1° |
| O4 | C2 | C1 | H1 | 0.9° | 0.0° |
| O5 | C4 | C3 | H3 | 0.0° | 0.0° |
| H8C1 | C8 | C9 | H9C1 | 178.5° | 178.0° |
| H8C1 | C8 | C9 | H9C2 | 61.2° | 61.9° |
| H8C2 | C8 | C9 | H9C1 | 58.3° | 62.7° |
| H8C2 | C8 | C9 | H9C2 | 178.7° | 178.8° |
| H11 | C11 | C12 | H12 | 1.5° | 0.0° |
| H15 | C15 | C14 | H14 | 0.6° | 0.1° |
