U3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.46Å | 1.44Å | |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| N04 | S03 | sing | 1.70Å | 1.57Å | |
| N04 | C06 | sing | 1.34Å | 1.53Å | |
| S03 | C02 | sing | 1.72Å | 1.64Å | |
| O15 | C06 | doub | 1.22Å | 1.18Å | |
| C06 | N07 | sing | 1.32Å | 1.64Å | |
| C02 | N07 | sing | 1.34Å | 1.49Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| N07 | C08 | sing | 1.47Å | 1.44Å | |
| C05 | H1 | sing | 1.09Å | 1.10Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C13 | C12 | H8 | 119.7° | 120.0° |
| C12 | C13 | H9 | 120.2° | 120.0° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C11 | C12 | H8 | 119.7° | 120.0° |
| C13 | C14 | C09 | 119.8° | 119.9° |
| C14 | C13 | H9 | 120.2° | 120.0° |
| C13 | C14 | H10 | 120.1° | 120.0° |
| C11 | C10 | C09 | 119.7° | 120.0° |
| C11 | C10 | H6 | 120.2° | 120.0° |
| C10 | C11 | H7 | 120.0° | 120.0° |
| C14 | C09 | C10 | 120.4° | 120.1° |
| C14 | C09 | C08 | 119.6° | 119.9° |
| C09 | C14 | H10 | 120.1° | 120.0° |
| C05 | N04 | S03 | 127.0° | 126.9° |
| C05 | N04 | C06 | 124.0° | 126.9° |
| N04 | C05 | H1 | 109.5° | 109.4° |
| N04 | C05 | H2 | 109.5° | 109.5° |
| N04 | C05 | H3 | 109.5° | 109.5° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | H6 | 120.1° | 120.0° |
| C09 | C08 | N07 | 101.0° | 109.5° |
| C09 | C08 | H4 | 111.5° | 109.5° |
| C09 | C08 | H5 | 111.6° | 109.5° |
| S03 | N04 | C06 | 108.9° | 106.1° |
| N04 | S03 | C02 | 106.8° | 95.1° |
| N04 | C06 | O15 | 125.8° | 121.6° |
| N04 | C06 | N07 | 107.7° | 116.8° |
| S03 | C02 | N07 | 107.9° | 105.6° |
| S03 | C02 | O01 | 126.2° | 127.2° |
| O15 | C06 | N07 | 126.4° | 121.6° |
| C06 | N07 | C02 | 108.6° | 116.3° |
| C06 | N07 | C08 | 125.5° | 121.9° |
| N07 | C02 | O01 | 125.9° | 127.2° |
| C02 | N07 | C08 | 125.9° | 121.9° |
| N07 | C08 | H4 | 111.5° | 109.5° |
| N07 | C08 | H5 | 111.5° | 109.5° |
| H1 | C05 | H2 | 109.5° | 109.5° |
| H1 | C05 | H3 | 109.5° | 109.4° |
| H2 | C05 | H3 | 109.4° | 109.5° |
| H4 | C08 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | H9 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C09 | 1.1° | 0.6° |
| C13 | C12 | C11 | H7 | 179.6° | 180.0° |
| C12 | C13 | C14 | H10 | 178.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.8° | 0.0° |
| C12 | C11 | C10 | H6 | 179.3° | 180.0° |
| C11 | C12 | C13 | H9 | 179.5° | 180.0° |
| C13 | C14 | C09 | H10 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 1.5° | 0.6° |
| C13 | C14 | C09 | C08 | 179.3° | 179.7° |
| C14 | C13 | C12 | H8 | 179.5° | 179.9° |
| C11 | C10 | C09 | C14 | 1.3° | 0.3° |
| C11 | C10 | C09 | H6 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 179.1° | 180.0° |
| C10 | C11 | C12 | H8 | 179.6° | 179.7° |
| C14 | C09 | C10 | C08 | 177.8° | 179.7° |
| C14 | C09 | C08 | N07 | 73.8° | 90.3° |
| C14 | C09 | C08 | H4 | 167.6° | 29.7° |
| C14 | C09 | C08 | H5 | 44.8° | 149.7° |
| C14 | C09 | C10 | H6 | 178.7° | 179.7° |
| C09 | C14 | C13 | H9 | 178.9° | 179.7° |
| C05 | N04 | S03 | C06 | 179.2° | 179.8° |
| C05 | N04 | S03 | C02 | 179.4° | 180.0° |
| C05 | N04 | C06 | O15 | 0.7° | 0.2° |
| C05 | N04 | C06 | N07 | 180.0° | 179.8° |
| N04 | C05 | H1 | H2 | 120.0° | 120.0° |
| N04 | C05 | H1 | H3 | 120.0° | 120.0° |
| N04 | C05 | H2 | H3 | 120.0° | 120.1° |
| C10 | C09 | C08 | N07 | 104.0° | 90.0° |
| C10 | C09 | C08 | H4 | 14.6° | 150.0° |
| C10 | C09 | C08 | H5 | 137.4° | 30.0° |
| C09 | C10 | C11 | H7 | 179.2° | 180.0° |
| C10 | C09 | C14 | H10 | 178.5° | 180.0° |
| C09 | C08 | N07 | C06 | 95.0° | 90.0° |
| C09 | C08 | N07 | C02 | 81.8° | 90.0° |
| C09 | C08 | N07 | H4 | 118.6° | 120.1° |
| C09 | C08 | N07 | H5 | 118.6° | 120.0° |
| C09 | C08 | H4 | H5 | 124.0° | 120.0° |
| C08 | C09 | C10 | H6 | 0.9° | 0.0° |
| C08 | C09 | C14 | H10 | 0.8° | 0.3° |
| S03 | N04 | C06 | O15 | 179.9° | 180.0° |
| S03 | N04 | C06 | N07 | 0.8° | 0.4° |
| N04 | S03 | C02 | N07 | 0.5° | 0.0° |
| N04 | S03 | C02 | O01 | 179.8° | 179.7° |
| S03 | N04 | C05 | H1 | 0.0° | 0.0° |
| S03 | N04 | C05 | H2 | 120.0° | 120.0° |
| S03 | N04 | C05 | H3 | 120.0° | 120.0° |
| C06 | N04 | S03 | C02 | 0.2° | 0.2° |
| N04 | C06 | O15 | N07 | 179.1° | 179.6° |
| N04 | C06 | N07 | C02 | 1.1° | 0.4° |
| N04 | C06 | N07 | C08 | 178.3° | 179.6° |
| C06 | N04 | C05 | H1 | 179.1° | 179.8° |
| C06 | N04 | C05 | H2 | 60.9° | 60.3° |
| C06 | N04 | C05 | H3 | 59.0° | 59.8° |
| S03 | C02 | N07 | C06 | 1.0° | 0.2° |
| S03 | C02 | N07 | O01 | 179.3° | 179.8° |
| S03 | C02 | N07 | C08 | 178.2° | 179.8° |
| O15 | C06 | N07 | C02 | 179.6° | 180.0° |
| O15 | C06 | N07 | C08 | 2.4° | 0.1° |
| C06 | N07 | C02 | C08 | 177.2° | 179.9° |
| C06 | N07 | C02 | O01 | 179.8° | 179.9° |
| C06 | N07 | C08 | H4 | 146.4° | 149.9° |
| C06 | N07 | C08 | H5 | 23.7° | 30.0° |
| C02 | N07 | C08 | H4 | 36.8° | 30.0° |
| C02 | N07 | C08 | H5 | 159.6° | 149.9° |
| O01 | C02 | N07 | C08 | 2.5° | 0.0° |
| N07 | C08 | H4 | H5 | 123.9° | 120.0° |
| H1 | C05 | H2 | H3 | 120.0° | 120.0° |
| H6 | C10 | C11 | H7 | 0.8° | 0.0° |
| H7 | C11 | C12 | H8 | 0.4° | 0.2° |
| H8 | C12 | C13 | H9 | 0.5° | 0.2° |
| H9 | C13 | C14 | H10 | 1.1° | 0.3° |
