U5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S17 | C15 | sing | 1.70Å | 1.66Å | |
| S17 | PD1 | sing | 2.30Å | 1.84Å | |
| C13 | N16 | sing | 1.49Å | 1.46Å | |
| N16 | C12 | sing | 1.49Å | 1.46Å | |
| N16 | C15 | sing | 1.37Å | 1.34Å | |
| C15 | N12 | doub | 1.30Å | 1.24Å | |
| PD1 | N11 | sing | 2.04Å | 1.87Å | |
| PD1 | N13 | sing | 2.19Å | 1.84Å | |
| N12 | N11 | sing | 1.38Å | 1.41Å | |
| N11 | C9 | doub | 1.29Å | 1.37Å | |
| N13 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.49Å | 1.50Å | |
| C9 | C1 | sing | 1.50Å | 1.53Å | |
| C14 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 0.93Å | 1.08Å | |
| C8 | H3 | sing | 0.94Å | 1.08Å | |
| C7 | H4 | sing | 0.94Å | 1.08Å | |
| C3 | H5 | sing | 0.94Å | 1.08Å | |
| C4 | H6 | sing | 0.94Å | 1.08Å | |
| C5 | H7 | sing | 0.94Å | 1.08Å | |
| C6 | H8 | sing | 0.94Å | 1.08Å | |
| C10 | H9 | sing | 0.94Å | 1.08Å | |
| C11 | H10 | sing | 0.94Å | 1.08Å | |
| C12 | H11 | sing | 0.97Å | 1.10Å | |
| C12 | H12 | sing | 0.97Å | 1.10Å | |
| C12 | H13 | sing | 0.97Å | 1.10Å | |
| C13 | H14 | sing | 0.97Å | 1.10Å | |
| C13 | H15 | sing | 0.97Å | 1.10Å | |
| C13 | H16 | sing | 0.97Å | 1.10Å | |
| CL1 | PD1 | sing | 2.31Å | 12.91Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | S17 | PD1 | 110.4° | 105.7° |
| S17 | C15 | N16 | 126.5° | 125.0° |
| S17 | C15 | N12 | 111.9° | 114.3° |
| S17 | PD1 | N11 | 83.4° | 74.3° |
| S17 | PD1 | N13 | 164.5° | 165.6° |
| S17 | PD1 | CL1 | 115.6° | 99.3° |
| C13 | N16 | C12 | 115.4° | 117.4° |
| C13 | N16 | C15 | 121.2° | 121.5° |
| N16 | C13 | H14 | 109.5° | 110.9° |
| N16 | C13 | H15 | 109.4° | 109.3° |
| N16 | C13 | H16 | 109.5° | 109.3° |
| C12 | N16 | C15 | 123.4° | 121.1° |
| N16 | C12 | H11 | 109.5° | 111.0° |
| N16 | C12 | H12 | 109.5° | 109.3° |
| N16 | C12 | H13 | 109.5° | 109.3° |
| N16 | C15 | N12 | 121.6° | 120.7° |
| C15 | N12 | N11 | 114.9° | 115.9° |
| N11 | PD1 | N13 | 81.1° | 93.3° |
| PD1 | N11 | N12 | 118.5° | 124.6° |
| PD1 | N11 | C9 | 121.1° | 90.1° |
| N11 | PD1 | CL1 | 106.5° | 173.6° |
| PD1 | N13 | C8 | 122.8° | 122.0° |
| PD1 | N13 | C14 | 118.4° | 75.8° |
| N13 | PD1 | CL1 | 70.2° | 93.0° |
| N12 | N11 | C9 | 120.4° | 135.0° |
| N11 | C9 | C14 | 107.4° | 106.4° |
| N11 | C9 | C1 | 126.7° | 132.1° |
| C8 | N13 | C14 | 118.8° | 118.4° |
| N13 | C8 | C7 | 122.4° | 123.1° |
| N13 | C8 | H3 | 118.8° | 118.2° |
| N13 | C14 | C9 | 110.7° | 115.3° |
| N13 | C14 | C2 | 119.1° | 121.9° |
| C8 | C7 | C3 | 118.9° | 118.5° |
| C7 | C8 | H3 | 118.8° | 118.7° |
| C8 | C7 | H4 | 120.6° | 120.7° |
| C14 | C9 | C1 | 125.8° | 121.5° |
| C9 | C14 | C2 | 129.8° | 122.7° |
| C9 | C1 | C4 | 122.9° | 120.8° |
| C9 | C1 | C11 | 122.4° | 121.2° |
| C14 | C2 | C3 | 120.2° | 118.9° |
| C14 | C2 | H2 | 119.9° | 120.4° |
| C1 | C4 | C5 | 121.8° | 120.9° |
| C4 | C1 | C11 | 114.7° | 117.9° |
| C1 | C4 | H6 | 119.1° | 119.9° |
| C4 | C5 | C6 | 121.7° | 120.3° |
| C5 | C4 | H6 | 119.1° | 119.2° |
| C4 | C5 | H7 | 119.1° | 119.8° |
| C1 | C11 | C10 | 123.6° | 120.7° |
| C1 | C11 | H10 | 118.2° | 120.2° |
| C5 | C6 | C10 | 117.7° | 119.8° |
| C6 | C5 | H7 | 119.2° | 119.9° |
| C5 | C6 | H8 | 121.1° | 120.1° |
| C7 | C3 | C2 | 120.5° | 119.2° |
| C3 | C7 | H4 | 120.6° | 120.8° |
| C7 | C3 | H5 | 119.8° | 120.4° |
| C11 | C10 | C6 | 120.4° | 120.3° |
| C11 | C10 | H9 | 119.8° | 119.8° |
| C10 | C11 | H10 | 118.2° | 119.1° |
| C3 | C2 | H2 | 119.9° | 120.7° |
| C2 | C3 | H5 | 119.7° | 120.4° |
| C10 | C6 | H8 | 121.1° | 120.1° |
| C6 | C10 | H9 | 119.8° | 119.9° |
| H11 | C12 | H12 | 109.4° | 109.0° |
| H11 | C12 | H13 | 109.5° | 109.1° |
| H12 | C12 | H13 | 109.5° | 109.1° |
| H14 | C13 | H15 | 109.5° | 109.0° |
| H14 | C13 | H16 | 109.5° | 109.1° |
| H15 | C13 | H16 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S17 | C15 | N16 | C13 | 150.5° | 0.6° |
| S17 | C15 | N16 | C12 | 31.1° | 179.5° |
| S17 | C15 | N16 | N12 | 179.1° | 179.6° |
| C15 | S17 | PD1 | N11 | 6.5° | 12.9° |
| C15 | S17 | PD1 | N13 | 3.1° | 44.3° |
| S17 | C15 | N12 | N11 | 3.7° | 9.8° |
| C15 | S17 | PD1 | CL1 | 111.7° | 167.5° |
| PD1 | S17 | C15 | N16 | 175.8° | 173.7° |
| PD1 | S17 | C15 | N12 | 3.4° | 5.9° |
| S17 | PD1 | N11 | N13 | 179.1° | 172.6° |
| S17 | PD1 | N11 | CL1 | 114.8° | 3.5° |
| S17 | PD1 | N13 | CL1 | 114.6° | 148.6° |
| S17 | PD1 | N11 | N12 | 9.5° | 22.5° |
| S17 | PD1 | N11 | C9 | 169.6° | 171.9° |
| S17 | PD1 | N13 | C8 | 169.6° | 109.6° |
| S17 | PD1 | N13 | C14 | 11.2° | 5.3° |
| C13 | N16 | C12 | C15 | 178.5° | 179.9° |
| C13 | N16 | C15 | N12 | 30.4° | 179.0° |
| C13 | N16 | C12 | H11 | 180.0° | 0.7° |
| C13 | N16 | C12 | H12 | 60.0° | 120.9° |
| C13 | N16 | C12 | H13 | 60.0° | 119.7° |
| N16 | C13 | H14 | H15 | 120.0° | 120.4° |
| N16 | C13 | H14 | H16 | 120.0° | 120.4° |
| N16 | C13 | H15 | H16 | 120.0° | 119.5° |
| C12 | N16 | C15 | N12 | 147.9° | 1.0° |
| N16 | C12 | H11 | H12 | 120.0° | 120.4° |
| N16 | C12 | H11 | H13 | 120.0° | 120.5° |
| N16 | C12 | H12 | H13 | 120.0° | 119.5° |
| C12 | N16 | C13 | H14 | 180.0° | 0.4° |
| C12 | N16 | C13 | H15 | 60.0° | 120.6° |
| C12 | N16 | C13 | H16 | 60.0° | 119.9° |
| N16 | C15 | N12 | N11 | 177.1° | 170.6° |
| C15 | N16 | C12 | H11 | 1.5° | 179.4° |
| C15 | N16 | C12 | H12 | 118.5° | 59.1° |
| C15 | N16 | C12 | H13 | 121.5° | 60.3° |
| C15 | N16 | C13 | H14 | 1.5° | 179.5° |
| C15 | N16 | C13 | H15 | 121.5° | 59.3° |
| C15 | N16 | C13 | H16 | 118.6° | 60.2° |
| C15 | N12 | N11 | PD1 | 9.9° | 26.1° |
| C15 | N12 | N11 | C9 | 169.2° | 160.1° |
| N11 | PD1 | N13 | CL1 | 111.2° | 178.8° |
| PD1 | N11 | N12 | C9 | 179.1° | 133.9° |
| N11 | PD1 | N13 | C8 | 173.0° | 139.8° |
| N11 | PD1 | N13 | C14 | 7.7° | 24.9° |
| PD1 | N11 | C9 | C14 | 11.6° | 47.0° |
| PD1 | N11 | C9 | C1 | 171.3° | 130.3° |
| N13 | PD1 | N11 | N12 | 169.6° | 164.9° |
| N13 | PD1 | N11 | C9 | 11.3° | 15.6° |
| PD1 | N13 | C8 | C14 | 179.3° | 90.6° |
| PD1 | N13 | C8 | C7 | 179.4° | 89.3° |
| PD1 | N13 | C14 | C9 | 3.6° | 63.4° |
| PD1 | N13 | C14 | C2 | 176.9° | 119.3° |
| PD1 | N13 | C8 | H3 | 0.6° | 88.2° |
| N12 | N11 | C9 | C14 | 169.4° | 169.4° |
| N12 | N11 | C9 | C1 | 7.8° | 13.3° |
| N12 | N11 | PD1 | CL1 | 124.3° | 26.0° |
| N11 | C9 | C14 | N13 | 4.7° | 101.5° |
| N11 | C9 | C14 | C1 | 177.2° | 177.7° |
| N11 | C9 | C14 | C2 | 167.7° | 81.2° |
| N11 | C9 | C1 | C4 | 0.2° | 5.6° |
| N11 | C9 | C1 | C11 | 179.3° | 173.5° |
| C9 | N11 | PD1 | CL1 | 54.8° | 175.4° |
| N13 | C8 | C7 | H3 | 180.0° | 177.5° |
| C8 | N13 | C14 | C9 | 177.1° | 177.6° |
| C8 | N13 | C14 | C2 | 3.8° | 0.3° |
| N13 | C8 | C7 | C3 | 0.7° | 1.7° |
| N13 | C8 | C7 | H4 | 179.3° | 178.9° |
| C8 | N13 | PD1 | CL1 | 75.8° | 39.0° |
| C14 | N13 | C8 | C7 | 1.3° | 1.3° |
| N13 | C14 | C9 | C2 | 172.4° | 177.3° |
| N13 | C14 | C9 | C1 | 178.2° | 76.2° |
| N13 | C14 | C2 | C3 | 4.2° | 1.5° |
| N13 | C14 | C2 | H2 | 175.8° | 179.7° |
| C14 | N13 | C8 | H3 | 178.6° | 178.8° |
| C14 | N13 | PD1 | CL1 | 103.5° | 153.9° |
| C8 | C7 | C3 | H4 | 180.0° | 179.4° |
| C8 | C7 | C3 | C2 | 0.3° | 0.5° |
| C8 | C7 | C3 | H5 | 179.7° | 179.4° |
| C14 | C9 | C1 | C4 | 176.9° | 171.4° |
| C14 | C9 | C1 | C11 | 4.1° | 9.5° |
| C9 | C14 | C2 | C3 | 176.0° | 178.6° |
| C9 | C14 | C2 | H2 | 3.9° | 2.6° |
| C1 | C9 | C14 | C2 | 9.4° | 101.1° |
| C9 | C1 | C4 | C11 | 179.1° | 179.1° |
| C9 | C1 | C4 | C5 | 179.3° | 179.9° |
| C9 | C1 | C11 | C10 | 179.4° | 179.7° |
| C9 | C1 | C4 | H6 | 0.7° | 1.0° |
| C9 | C1 | C11 | H10 | 0.6° | 0.5° |
| C14 | C2 | C3 | C7 | 2.2° | 1.0° |
| C14 | C2 | C3 | H2 | 180.0° | 178.9° |
| C14 | C2 | C3 | H5 | 177.8° | 179.1° |
| C1 | C4 | C5 | H6 | 180.0° | 179.2° |
| C1 | C4 | C5 | C6 | 0.1° | 0.5° |
| C4 | C1 | C11 | C10 | 0.2° | 0.6° |
| C1 | C4 | C5 | H7 | 180.0° | 179.6° |
| C4 | C1 | C11 | H10 | 179.8° | 179.6° |
| C5 | C4 | C1 | C11 | 0.1° | 0.8° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C10 | 0.1° | 0.1° |
| C4 | C5 | C6 | H8 | 179.9° | 179.9° |
| C1 | C11 | C10 | H10 | 180.0° | 179.8° |
| C1 | C11 | C10 | C6 | 0.3° | 0.2° |
| C11 | C1 | C4 | H6 | 179.9° | 180.0° |
| C1 | C11 | C10 | H9 | 179.7° | 179.7° |
| C5 | C6 | C10 | C11 | 0.2° | 0.0° |
| C5 | C6 | C10 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | H6 | 179.9° | 179.7° |
| C5 | C6 | C10 | H9 | 179.8° | 179.9° |
| C7 | C3 | C2 | H5 | 180.0° | 179.9° |
| C7 | C3 | C2 | H2 | 177.8° | 179.9° |
| C3 | C7 | C8 | H3 | 179.3° | 179.2° |
| C11 | C10 | C6 | H9 | 180.0° | 179.9° |
| C11 | C10 | C6 | H8 | 179.8° | 180.0° |
| C2 | C3 | C7 | H4 | 179.7° | 179.9° |
| C10 | C6 | C5 | H7 | 179.9° | 180.0° |
| C6 | C10 | C11 | H10 | 179.7° | 180.0° |
| H2 | C2 | C3 | H5 | 2.2° | 0.2° |
| H3 | C8 | C7 | H4 | 0.7° | 1.4° |
| H4 | C7 | C3 | H5 | 0.3° | 0.0° |
| H6 | C4 | C5 | H7 | 0.0° | 0.4° |
| H7 | C5 | C6 | H8 | 0.1° | 0.0° |
| H8 | C6 | C10 | H9 | 0.2° | 0.0° |
| H9 | C10 | C11 | H10 | 0.3° | 0.1° |
| H11 | C12 | H12 | H13 | 120.0° | 119.0° |
| H14 | C13 | H15 | H16 | 120.0° | 119.1° |
