W5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.22Å | 1.27Å | |
| C6 | C7 | doub | 1.38Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | C5 | sing | 1.48Å | 1.45Å | |
| C7 | C8 | sing | 1.39Å | 1.31Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.35Å | |
| C5 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.28Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.49Å | |
| N | C | sing | 1.47Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | N1 | 114.0° | 120.0° |
| O | C4 | C5 | 122.6° | 120.0° |
| C7 | C6 | C5 | 122.4° | 119.9° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C6 | C7 | H2 | 120.1° | 119.9° |
| C7 | C6 | H7 | 118.8° | 120.0° |
| C6 | C5 | C4 | 110.3° | 120.1° |
| C6 | C5 | C10 | 120.7° | 119.8° |
| C5 | C6 | H7 | 118.8° | 120.1° |
| N1 | C4 | C5 | 123.3° | 120.0° |
| C4 | N1 | C3 | 128.5° | 120.0° |
| C4 | N1 | H1 | 115.7° | 120.0° |
| C4 | C5 | C10 | 128.1° | 120.1° |
| C7 | C8 | F | 114.4° | 119.9° |
| C7 | C8 | C9 | 121.1° | 120.2° |
| C8 | C7 | H2 | 120.0° | 120.0° |
| N1 | C3 | C2 | 98.1° | 109.5° |
| C3 | N1 | H1 | 115.7° | 120.0° |
| N1 | C3 | H8 | 112.2° | 109.5° |
| N1 | C3 | H9 | 112.3° | 109.5° |
| C5 | C10 | C9 | 118.0° | 119.9° |
| C5 | C10 | H12 | 121.0° | 120.1° |
| F | C8 | C9 | 124.4° | 119.9° |
| C8 | C9 | C10 | 117.9° | 120.1° |
| C8 | C9 | H3 | 121.0° | 119.9° |
| C3 | C2 | N | 109.4° | 109.5° |
| C2 | C3 | H8 | 112.2° | 109.5° |
| C2 | C3 | H9 | 112.2° | 109.5° |
| C3 | C2 | H10 | 109.5° | 109.5° |
| C3 | C2 | H11 | 109.5° | 109.5° |
| C2 | N | C1 | 110.3° | 111.0° |
| C2 | N | C | 107.7° | 111.0° |
| N | C2 | H10 | 109.5° | 109.4° |
| N | C2 | H11 | 109.5° | 109.4° |
| C10 | C9 | H3 | 121.1° | 119.9° |
| C9 | C10 | H12 | 121.0° | 120.0° |
| C1 | N | C | 109.6° | 111.0° |
| N | C1 | H4 | 109.5° | 109.5° |
| N | C1 | H5 | 109.5° | 109.4° |
| N | C1 | H6 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.4° |
| N | C | H16 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C5 | C6 | 18.5° | 179.2° |
| O | C4 | N1 | C5 | 177.0° | 180.0° |
| O | C4 | N1 | C3 | 175.0° | 0.0° |
| O | C4 | C5 | C10 | 150.3° | 0.1° |
| O | C4 | N1 | H1 | 5.0° | 179.7° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 168.0° | 179.7° |
| C6 | C7 | C8 | H2 | 180.0° | 179.7° |
| C7 | C6 | C5 | C10 | 1.8° | 0.5° |
| C6 | C7 | C8 | F | 179.5° | 179.8° |
| C6 | C7 | C8 | C9 | 0.7° | 0.3° |
| C6 | C5 | C4 | N1 | 164.7° | 0.8° |
| C6 | C5 | C4 | C10 | 168.8° | 179.2° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 2.0° | 0.8° |
| C5 | C6 | C7 | H2 | 179.6° | 179.7° |
| C6 | C5 | C10 | H12 | 178.0° | 180.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| N1 | C4 | C5 | C10 | 26.5° | 180.0° |
| C4 | N1 | C3 | C2 | 170.0° | 179.7° |
| C4 | N1 | C3 | H8 | 51.9° | 60.3° |
| C4 | N1 | C3 | H9 | 72.0° | 59.7° |
| C5 | C4 | N1 | C3 | 2.1° | 180.0° |
| C4 | C5 | C10 | C9 | 165.7° | 180.0° |
| C5 | C4 | N1 | H1 | 178.0° | 0.3° |
| C4 | C5 | C6 | H7 | 12.0° | 0.3° |
| C4 | C5 | C10 | H12 | 14.3° | 0.9° |
| C7 | C8 | F | C9 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 179.6° | 179.9° |
| C8 | C7 | C6 | H7 | 179.6° | 180.0° |
| N1 | C3 | C2 | H8 | 118.1° | 120.0° |
| N1 | C3 | C2 | H9 | 118.1° | 120.0° |
| N1 | C3 | C2 | N | 123.2° | 180.0° |
| N1 | C3 | H8 | H9 | 125.4° | 120.0° |
| N1 | C3 | C2 | H10 | 116.8° | 60.1° |
| N1 | C3 | C2 | H11 | 3.2° | 60.0° |
| C5 | C10 | C9 | C8 | 0.9° | 0.5° |
| C5 | C10 | C9 | H12 | 180.0° | 179.2° |
| C5 | C10 | C9 | H3 | 179.0° | 179.5° |
| C10 | C5 | C6 | H7 | 178.2° | 179.5° |
| F | C8 | C9 | C10 | 179.8° | 180.0° |
| F | C8 | C7 | H2 | 0.5° | 0.1° |
| F | C8 | C9 | H3 | 0.2° | 0.0° |
| C8 | C9 | C10 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 179.3° | 180.0° |
| C8 | C9 | C10 | H12 | 179.1° | 179.7° |
| C3 | C2 | N | H10 | 120.0° | 120.0° |
| C3 | C2 | N | H11 | 120.0° | 120.0° |
| C3 | C2 | N | C1 | 114.6° | 66.0° |
| C3 | C2 | N | C | 125.9° | 170.0° |
| C2 | C3 | N1 | H1 | 10.0° | 0.0° |
| C2 | C3 | H8 | H9 | 125.3° | 120.0° |
| C3 | C2 | H10 | H11 | 120.0° | 120.1° |
| C2 | N | C1 | C | 118.4° | 124.0° |
| C2 | N | C1 | H4 | 180.0° | 60.0° |
| C2 | N | C1 | H5 | 60.0° | 180.0° |
| C2 | N | C1 | H6 | 60.0° | 60.0° |
| N | C2 | C3 | H8 | 5.1° | 60.0° |
| N | C2 | C3 | H9 | 118.7° | 60.0° |
| N | C2 | H10 | H11 | 120.1° | 119.9° |
| C2 | N | C | H14 | 180.0° | 60.0° |
| C2 | N | C | H15 | 60.0° | 180.0° |
| C2 | N | C | H16 | 60.0° | 60.0° |
| N | C1 | H4 | H5 | 120.0° | 120.0° |
| N | C1 | H4 | H6 | 120.0° | 120.0° |
| N | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C2 | H10 | 125.4° | 174.0° |
| C1 | N | C2 | H11 | 5.4° | 54.0° |
| C1 | N | C | H14 | 60.0° | 63.9° |
| C1 | N | C | H15 | 180.0° | 56.0° |
| C1 | N | C | H16 | 60.1° | 176.0° |
| C | N | C1 | H4 | 61.6° | 176.1° |
| C | N | C1 | H5 | 58.4° | 56.0° |
| C | N | C1 | H6 | 178.4° | 63.9° |
| C | N | C2 | H10 | 5.9° | 50.0° |
| C | N | C2 | H11 | 114.2° | 70.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 120.0° |
| H1 | N1 | C3 | H8 | 128.1° | 120.0° |
| H1 | N1 | C3 | H9 | 108.0° | 120.0° |
| H2 | C7 | C6 | H7 | 0.4° | 0.3° |
| H3 | C9 | C10 | H12 | 1.0° | 0.3° |
| H4 | C1 | H5 | H6 | 119.9° | 120.0° |
| H8 | C3 | C2 | H10 | 125.1° | 179.9° |
| H8 | C3 | C2 | H11 | 114.9° | 60.0° |
| H9 | C3 | C2 | H10 | 1.3° | 60.0° |
| H9 | C3 | C2 | H11 | 121.3° | 180.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
