U65
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| S17 | C16 | sing | 1.75Å | 1.74Å | Aromatic |
| S17 | C05 | sing | 1.76Å | 1.69Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.37Å | |
| C15 | C10 | doub | 1.41Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| C16 | C07 | doub | 1.39Å | 1.34Å | Aromatic |
| C10 | O09 | sing | 1.35Å | 1.45Å | |
| C03 | C05 | sing | 1.46Å | 1.51Å | |
| C03 | O02 | sing | 1.35Å | 1.39Å | |
| C05 | C06 | doub | 1.37Å | 1.36Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| C07 | C06 | sing | 1.37Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.52Å | 1.54Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.4° | 119.4° |
| C14 | C13 | H8 | 119.8° | 119.9° |
| C13 | C14 | H9 | 120.3° | 120.3° |
| C13 | C12 | C11 | 119.9° | 120.8° |
| C13 | C12 | H7 | 120.0° | 119.5° |
| C12 | C13 | H8 | 119.7° | 120.0° |
| C14 | C15 | C16 | 118.8° | 123.0° |
| C14 | C15 | C10 | 119.8° | 120.8° |
| C15 | C14 | H9 | 120.3° | 120.3° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C12 | C11 | H6 | 120.2° | 120.0° |
| C11 | C12 | H7 | 120.0° | 119.6° |
| C16 | S17 | C05 | 96.7° | 91.1° |
| S17 | C16 | C15 | 132.4° | 129.6° |
| S17 | C16 | C07 | 105.8° | 110.4° |
| S17 | C05 | C03 | 125.0° | 125.1° |
| S17 | C05 | C06 | 106.7° | 109.7° |
| C16 | C15 | C10 | 121.0° | 116.2° |
| C15 | C16 | C07 | 121.5° | 120.0° |
| C15 | C10 | C11 | 120.5° | 118.8° |
| C15 | C10 | O09 | 122.5° | 120.1° |
| C11 | C10 | O09 | 116.9° | 121.1° |
| C10 | C11 | H6 | 120.1° | 119.9° |
| O04 | C03 | C05 | 120.8° | 120.0° |
| O04 | C03 | O02 | 122.1° | 120.0° |
| C16 | C07 | C06 | 115.6° | 113.4° |
| C16 | C07 | C08 | 121.3° | 119.5° |
| C10 | O09 | C08 | 118.0° | 120.6° |
| C05 | C03 | O02 | 117.0° | 120.0° |
| C03 | C05 | C06 | 128.3° | 125.1° |
| C03 | O02 | C01 | 113.6° | 117.0° |
| C05 | C06 | C07 | 115.1° | 115.4° |
| C05 | C06 | H4 | 122.5° | 122.3° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C06 | C07 | C08 | 123.0° | 127.2° |
| C07 | C06 | H4 | 122.5° | 122.3° |
| C07 | C08 | O09 | 115.2° | 109.1° |
| C07 | C08 | H5 | 108.0° | 109.5° |
| C07 | C08 | H12 | 108.0° | 109.5° |
| O09 | C08 | H5 | 108.0° | 109.5° |
| O09 | C08 | H12 | 108.0° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C08 | H12 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.3° |
| C13 | C14 | C15 | C16 | 176.2° | 178.9° |
| C13 | C14 | C15 | C10 | 4.1° | 0.5° |
| C14 | C13 | C12 | H7 | 179.1° | 179.6° |
| C12 | C13 | C14 | C15 | 2.5° | 0.1° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | H6 | 179.2° | 180.0° |
| C12 | C13 | C14 | H9 | 177.5° | 179.8° |
| C14 | C15 | C16 | S17 | 0.3° | 14.9° |
| C14 | C15 | C16 | C10 | 172.0° | 179.4° |
| C14 | C15 | C10 | C11 | 4.1° | 1.0° |
| C14 | C15 | C16 | C07 | 173.0° | 165.5° |
| C14 | C15 | C10 | O09 | 177.9° | 178.8° |
| C15 | C14 | C13 | H8 | 177.5° | 179.8° |
| C12 | C11 | C10 | C15 | 2.4° | 0.8° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | O09 | 179.4° | 179.0° |
| C11 | C12 | C13 | H8 | 179.1° | 179.6° |
| S17 | C16 | C15 | C07 | 172.7° | 179.5° |
| S17 | C16 | C15 | C10 | 171.7° | 165.7° |
| C16 | S17 | C05 | C03 | 179.4° | 180.0° |
| C16 | S17 | C05 | C06 | 0.1° | 0.2° |
| S17 | C16 | C07 | C06 | 1.6° | 0.1° |
| S17 | C16 | C07 | C08 | 180.0° | 179.8° |
| C05 | S17 | C16 | C15 | 174.5° | 179.8° |
| S17 | C05 | C03 | O04 | 11.4° | 179.7° |
| C05 | S17 | C16 | C07 | 1.0° | 0.2° |
| S17 | C05 | C03 | C06 | 179.1° | 179.7° |
| S17 | C05 | C03 | O02 | 164.1° | 0.3° |
| S17 | C05 | C06 | C07 | 0.8° | 0.2° |
| S17 | C05 | C06 | H4 | 179.2° | 179.8° |
| C16 | C15 | C10 | C11 | 176.0° | 178.5° |
| C16 | C15 | C10 | O09 | 6.0° | 1.7° |
| C15 | C16 | C07 | C06 | 176.0° | 179.7° |
| C15 | C16 | C07 | C08 | 5.6° | 0.5° |
| C16 | C15 | C14 | H9 | 3.8° | 1.1° |
| C15 | C10 | C11 | O09 | 178.1° | 179.8° |
| C10 | C15 | C16 | C07 | 1.0° | 13.9° |
| C15 | C10 | O09 | C08 | 3.9° | 33.8° |
| C15 | C10 | C11 | H6 | 177.5° | 179.3° |
| C10 | C15 | C14 | H9 | 175.9° | 179.5° |
| C11 | C10 | O09 | C08 | 178.0° | 146.4° |
| C10 | C11 | C12 | H7 | 179.2° | 179.9° |
| O04 | C03 | C05 | O02 | 175.5° | 180.0° |
| O04 | C03 | C05 | C06 | 169.5° | 0.0° |
| O04 | C03 | O02 | C01 | 1.5° | 0.0° |
| C16 | C07 | C06 | C05 | 1.6° | 0.1° |
| C16 | C07 | C06 | C08 | 178.4° | 179.7° |
| C16 | C07 | C08 | O09 | 7.2° | 27.8° |
| C16 | C07 | C06 | H4 | 178.4° | 179.9° |
| C16 | C07 | C08 | H5 | 128.0° | 92.1° |
| C16 | C07 | C08 | H12 | 113.7° | 147.7° |
| C10 | O09 | C08 | C07 | 2.4° | 45.2° |
| C10 | O09 | C08 | H5 | 123.2° | 74.7° |
| O09 | C10 | C11 | H6 | 0.6° | 0.9° |
| C10 | O09 | C08 | H12 | 118.5° | 165.1° |
| C05 | C03 | O02 | C01 | 173.9° | 180.0° |
| C03 | C05 | C06 | C07 | 178.5° | 180.0° |
| C03 | C05 | C06 | H4 | 1.5° | 0.0° |
| O02 | C03 | C05 | C06 | 15.0° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 180.0° | 179.6° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C06 | C07 | C08 | O09 | 174.5° | 152.5° |
| C06 | C07 | C08 | H5 | 53.7° | 87.6° |
| C06 | C07 | C08 | H12 | 64.6° | 32.6° |
| C07 | C08 | O09 | H5 | 120.9° | 119.9° |
| C07 | C08 | O09 | H12 | 120.9° | 119.9° |
| C08 | C07 | C06 | H4 | 0.0° | 0.3° |
| C07 | C08 | H5 | H12 | 117.4° | 120.2° |
| O09 | C08 | H5 | H12 | 117.4° | 120.2° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H6 | C11 | C12 | H7 | 0.8° | 0.0° |
| H7 | C12 | C13 | H8 | 0.8° | 0.5° |
| H8 | C13 | C14 | H9 | 2.5° | 0.2° |
