U68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O2 | sing | 1.43Å | 1.40Å | |
| O2 | C1 | sing | 1.36Å | 1.41Å | |
| C2 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | C10 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C01 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| O5 | N01 | sing | 1.42Å | 1.17Å | |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | N01 | sing | 1.40Å | 1.44Å | |
| N01 | O4 | sing | 1.42Å | 1.17Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.08Å | 1.08Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C06 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | O1 | doub | 1.21Å | 21.66Å | |
| O4 | H18 | sing | 0.97Å | 0.95Å | |
| O5 | H19 | sing | 0.97Å | 0.95Å | |
| C01 | O3 | sing | 1.36Å | 21.99Å | |
| O3 | C15 | sing | 1.34Å | 21.66Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O2 | C1 | 117.5° | 117.0° |
| O2 | C12 | H9 | 109.5° | 109.4° |
| O2 | C12 | H10 | 109.5° | 109.5° |
| O2 | C12 | H11 | 109.5° | 109.4° |
| O2 | C1 | C2 | 116.7° | 119.6° |
| O2 | C1 | C6 | 123.8° | 119.6° |
| C1 | C2 | C3 | 120.7° | 120.9° |
| C2 | C1 | C6 | 119.5° | 120.8° |
| C1 | C2 | H1 | 119.6° | 119.5° |
| C2 | C3 | C4 | 121.0° | 119.8° |
| C3 | C2 | H1 | 119.7° | 119.5° |
| C2 | C3 | H2 | 119.4° | 120.1° |
| C1 | C6 | C5 | 120.7° | 119.7° |
| C1 | C6 | H3 | 119.7° | 120.2° |
| C3 | C4 | C5 | 119.1° | 119.4° |
| C3 | C4 | C7 | 120.5° | 121.2° |
| C4 | C3 | H2 | 119.5° | 120.1° |
| C6 | C5 | C4 | 119.0° | 119.4° |
| C6 | C5 | C13 | 122.1° | 121.3° |
| C5 | C6 | H3 | 119.7° | 120.2° |
| C5 | C4 | C7 | 120.4° | 119.4° |
| C4 | C5 | C13 | 118.8° | 119.3° |
| C4 | C7 | C8 | 121.7° | 119.7° |
| C4 | C7 | H4 | 119.1° | 120.2° |
| C5 | C13 | C11 | 119.8° | 119.7° |
| C5 | C13 | H16 | 120.1° | 120.2° |
| C7 | C8 | C11 | 117.6° | 121.0° |
| C7 | C8 | C14 | 117.5° | 119.5° |
| C8 | C7 | H4 | 119.1° | 120.2° |
| C13 | C11 | C8 | 121.6° | 121.0° |
| C13 | C11 | H8 | 119.2° | 119.5° |
| C11 | C13 | H16 | 120.1° | 120.1° |
| C11 | C8 | C14 | 124.7° | 119.5° |
| C8 | C11 | H8 | 119.2° | 119.5° |
| C8 | C14 | C10 | 108.1° | 109.4° |
| C8 | C14 | C15 | 117.3° | 109.5° |
| C8 | C14 | H17 | 106.2° | 109.4° |
| C10 | C14 | C15 | 112.0° | 109.5° |
| C14 | C10 | H5 | 109.5° | 109.5° |
| C14 | C10 | H6 | 109.5° | 109.4° |
| C14 | C10 | H7 | 109.5° | 109.5° |
| C10 | C14 | H17 | 106.2° | 109.5° |
| C15 | C14 | H17 | 106.3° | 109.5° |
| C14 | C15 | O1 | 25.1° | 120.0° |
| C14 | C15 | O3 | 25.1° | 120.0° |
| C06 | C01 | C02 | 118.4° | 120.1° |
| C01 | C06 | C05 | 120.9° | 120.1° |
| C01 | C06 | H15 | 119.6° | 120.0° |
| C06 | C01 | O3 | 47.6° | 120.0° |
| C01 | C02 | C03 | 121.2° | 120.0° |
| C01 | C02 | H12 | 119.4° | 120.0° |
| C02 | C01 | O3 | 148.5° | 119.9° |
| C06 | C05 | C04 | 119.6° | 119.9° |
| C06 | C05 | H14 | 120.2° | 120.1° |
| C05 | C06 | H15 | 119.5° | 120.0° |
| C02 | C03 | C04 | 119.6° | 119.9° |
| C03 | C02 | H12 | 119.4° | 120.0° |
| C02 | C03 | H13 | 120.2° | 120.0° |
| C05 | C04 | C03 | 120.3° | 120.0° |
| C05 | C04 | N01 | 119.3° | 120.0° |
| C04 | C05 | H14 | 120.2° | 120.0° |
| O5 | N01 | C04 | 120.6° | 120.0° |
| O5 | N01 | O4 | 121.0° | 120.0° |
| N01 | O5 | H19 | 109.5° | 114.1° |
| C03 | C04 | N01 | 120.4° | 120.0° |
| C04 | C03 | H13 | 120.2° | 120.1° |
| C04 | N01 | O4 | 118.4° | 120.0° |
| N01 | O4 | H18 | 109.5° | 114.0° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.6° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.4° |
| O1 | C15 | O3 | 0.0° | 120.0° |
| C01 | O3 | C15 | 6.3° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O2 | C1 | C2 | 158.5° | 0.2° |
| C12 | O2 | C1 | C6 | 22.5° | 180.0° |
| O2 | C12 | H9 | H10 | 120.0° | 120.0° |
| O2 | C12 | H9 | H11 | 120.0° | 120.0° |
| O2 | C12 | H10 | H11 | 120.0° | 119.9° |
| O2 | C1 | C2 | C6 | 179.1° | 179.8° |
| O2 | C1 | C2 | C3 | 179.4° | 179.8° |
| O2 | C1 | C6 | C5 | 179.3° | 179.7° |
| O2 | C1 | C2 | H1 | 0.6° | 0.2° |
| O2 | C1 | C6 | H3 | 0.6° | 0.2° |
| C1 | O2 | C12 | H9 | 180.0° | 60.0° |
| C1 | O2 | C12 | H10 | 60.0° | 179.9° |
| C1 | O2 | C12 | H11 | 60.0° | 60.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| C2 | C1 | C6 | H3 | 179.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 179.9° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C13 | 179.8° | 180.0° |
| C6 | C1 | C2 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C13 | 179.7° | 180.0° |
| C3 | C4 | C7 | C8 | 179.0° | 180.0° |
| C4 | C3 | C2 | H1 | 179.7° | 180.0° |
| C3 | C4 | C7 | H4 | 1.0° | 0.0° |
| C6 | C5 | C4 | C13 | 179.6° | 180.0° |
| C6 | C5 | C4 | C7 | 180.0° | 179.9° |
| C6 | C5 | C13 | C11 | 180.0° | 180.0° |
| C6 | C5 | C13 | H16 | 0.0° | 0.1° |
| C5 | C4 | C7 | C8 | 1.1° | 0.0° |
| C4 | C5 | C13 | C11 | 0.5° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 179.9° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C7 | H4 | 179.0° | 179.9° |
| C4 | C5 | C13 | H16 | 179.5° | 180.0° |
| C7 | C4 | C5 | C13 | 0.4° | 0.1° |
| C4 | C7 | C8 | H4 | 180.0° | 180.0° |
| C4 | C7 | C8 | C11 | 1.7° | 0.0° |
| C4 | C7 | C8 | C14 | 176.4° | 180.0° |
| C7 | C4 | C3 | H2 | 0.1° | 0.0° |
| C5 | C13 | C11 | H16 | 180.0° | 180.0° |
| C5 | C13 | C11 | C8 | 1.2° | 0.0° |
| C13 | C5 | C6 | H3 | 0.2° | 0.0° |
| C5 | C13 | C11 | H8 | 178.8° | 180.0° |
| C7 | C8 | C11 | C13 | 1.8° | 0.0° |
| C7 | C8 | C11 | C14 | 174.3° | 180.0° |
| C7 | C8 | C14 | C10 | 149.5° | 120.0° |
| C7 | C8 | C14 | C15 | 82.8° | 120.0° |
| C7 | C8 | C11 | H8 | 178.2° | 180.0° |
| C7 | C8 | C14 | H17 | 35.8° | 0.0° |
| C13 | C11 | C8 | H8 | 180.0° | 180.0° |
| C13 | C11 | C8 | C14 | 176.0° | 180.0° |
| C11 | C8 | C14 | C10 | 24.8° | 60.0° |
| C11 | C8 | C14 | C15 | 102.9° | 60.0° |
| C11 | C8 | C7 | H4 | 178.3° | 180.0° |
| C8 | C11 | C13 | H16 | 178.8° | 180.0° |
| C11 | C8 | C14 | H17 | 138.5° | 180.0° |
| C8 | C14 | C10 | C15 | 130.7° | 120.0° |
| C8 | C14 | C10 | H17 | 113.6° | 120.0° |
| C8 | C14 | C15 | H17 | 118.6° | 120.0° |
| C14 | C8 | C7 | H4 | 3.6° | 0.0° |
| C8 | C14 | C10 | H5 | 180.0° | 60.0° |
| C8 | C14 | C10 | H6 | 60.0° | 180.0° |
| C8 | C14 | C10 | H7 | 60.0° | 60.0° |
| C14 | C8 | C11 | H8 | 3.9° | 0.0° |
| C8 | C14 | C15 | O1 | 89.2° | 0.0° |
| C8 | C14 | C15 | O3 | 89.2° | 180.0° |
| C10 | C14 | C15 | H17 | 115.6° | 120.1° |
| C14 | C10 | H5 | H6 | 120.0° | 119.9° |
| C14 | C10 | H5 | H7 | 120.0° | 120.1° |
| C14 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C14 | C15 | O1 | 36.6° | 120.0° |
| C10 | C14 | C15 | O3 | 36.6° | 60.0° |
| C15 | C14 | C10 | H5 | 49.3° | 180.0° |
| C15 | C14 | C10 | H6 | 70.7° | 60.0° |
| C15 | C14 | C10 | H7 | 169.4° | 59.9° |
| C14 | C15 | O1 | O3 | 90.0° | 180.0° |
| C14 | C15 | O3 | C01 | 135.2° | 174.3° |
| C06 | C01 | C02 | O3 | 54.3° | 179.7° |
| C01 | C06 | C05 | H15 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C01 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C01 | C02 | H12 | 179.9° | 180.0° |
| C01 | C06 | C05 | H14 | 179.5° | 180.0° |
| C06 | C01 | O3 | C15 | 179.5° | 111.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C01 | C02 | C03 | H12 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H13 | 180.0° | 179.9° |
| C02 | C01 | C06 | H15 | 179.7° | 180.0° |
| C02 | C01 | O3 | C15 | 105.4° | 69.3° |
| C06 | C05 | C04 | H14 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.4° | 0.1° |
| C06 | C05 | C04 | N01 | 179.9° | 180.0° |
| C05 | C06 | C01 | O3 | 144.7° | 179.7° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | H13 | 180.0° | 179.9° |
| C02 | C03 | C04 | N01 | 179.7° | 180.0° |
| C03 | C02 | C01 | O3 | 54.2° | 179.7° |
| C05 | C04 | N01 | O5 | 74.5° | 0.1° |
| C05 | C04 | C03 | N01 | 179.5° | 179.9° |
| C05 | C04 | N01 | O4 | 104.9° | 180.0° |
| C05 | C04 | C03 | H13 | 179.8° | 180.0° |
| C04 | C05 | C06 | H15 | 179.5° | 180.0° |
| O5 | N01 | C04 | C03 | 105.0° | 180.0° |
| O5 | N01 | C04 | O4 | 179.4° | 179.9° |
| O5 | N01 | O4 | H18 | 180.0° | 180.0° |
| C03 | C04 | N01 | O4 | 75.6° | 0.1° |
| C04 | C03 | C02 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | H14 | 179.6° | 180.0° |
| N01 | C04 | C03 | H13 | 0.3° | 0.1° |
| N01 | C04 | C05 | H14 | 0.1° | 0.1° |
| C04 | N01 | O4 | H18 | 0.6° | 0.1° |
| C04 | N01 | O5 | H19 | 180.0° | 180.0° |
| O4 | N01 | O5 | H19 | 0.6° | 0.1° |
| H1 | C2 | C3 | H2 | 0.3° | 0.1° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H5 | C10 | C14 | H17 | 66.3° | 59.9° |
| H6 | C10 | C14 | H17 | 173.6° | 60.0° |
| H7 | C10 | C14 | H17 | 53.7° | 180.0° |
| H8 | C11 | C13 | H16 | 1.2° | 0.0° |
| H9 | C12 | H10 | H11 | 120.0° | 120.1° |
| H12 | C02 | C03 | H13 | 0.0° | 0.1° |
| H12 | C02 | C01 | O3 | 125.8° | 0.3° |
| H14 | C05 | C06 | H15 | 0.5° | 0.0° |
| H15 | C06 | C01 | O3 | 35.3° | 0.3° |
| H17 | C14 | C15 | O1 | 152.2° | 120.0° |
| H17 | C14 | C15 | O3 | 152.2° | 60.0° |
| O1 | C15 | O3 | C01 | 90.0° | 5.7° |
