C3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C11 | doub | 1.21Å | 1.31Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.49Å | 1.53Å | |
| C11 | O2 | sing | 1.35Å | 1.23Å | |
| C10 | C9 | sing | 1.51Å | 1.55Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C11 | C10 | 115.1° | 120.0° |
| O3 | C11 | O2 | 122.4° | 120.0° |
| O1 | C10 | C11 | 121.3° | 120.0° |
| O1 | C10 | C9 | 121.0° | 120.0° |
| C10 | C11 | O2 | 122.5° | 120.0° |
| C11 | C10 | C9 | 117.6° | 120.0° |
| C11 | O2 | H9 | 109.5° | 116.9° |
| C10 | C9 | C8 | 116.5° | 109.5° |
| C10 | C9 | H6 | 107.7° | 109.5° |
| C10 | C9 | H7 | 107.7° | 109.5° |
| O | C8 | C9 | 121.2° | 120.0° |
| O | C8 | N | 121.5° | 120.0° |
| C9 | C8 | N | 117.2° | 120.0° |
| C8 | C9 | H6 | 107.7° | 109.4° |
| C8 | C9 | H7 | 107.7° | 109.5° |
| C8 | N | C1 | 120.3° | 120.0° |
| C8 | N | C | 124.4° | 120.0° |
| C4 | C3 | C2 | 121.2° | 120.0° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C4 | C3 | H1 | 119.4° | 120.0° |
| C3 | C4 | H8 | 120.9° | 119.9° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | C7 | 118.5° | 120.0° |
| C2 | C3 | H1 | 119.4° | 120.0° |
| C1 | N | C | 115.3° | 120.0° |
| N | C1 | C2 | 113.3° | 109.4° |
| N | C1 | H4 | 108.5° | 109.5° |
| N | C1 | H5 | 108.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.4° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| C1 | C2 | C7 | 120.7° | 119.9° |
| C2 | C1 | H4 | 108.5° | 109.5° |
| C2 | C1 | H5 | 108.5° | 109.4° |
| C4 | C5 | F | 118.6° | 120.0° |
| C4 | C5 | C6 | 122.8° | 119.9° |
| C5 | C4 | H8 | 120.9° | 120.0° |
| C2 | C7 | C6 | 121.1° | 120.0° |
| C2 | C7 | H3 | 119.5° | 120.0° |
| F | C5 | C6 | 118.6° | 120.1° |
| C5 | C6 | C7 | 118.3° | 120.0° |
| C5 | C6 | H2 | 120.9° | 120.0° |
| C7 | C6 | H2 | 120.9° | 120.0° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C11 | C10 | O1 | 1.1° | 180.0° |
| O3 | C11 | C10 | O2 | 179.5° | 179.9° |
| O3 | C11 | C10 | C9 | 178.5° | 0.0° |
| O3 | C11 | O2 | H9 | 0.0° | 0.0° |
| O1 | C10 | C11 | C9 | 179.6° | 180.0° |
| O1 | C10 | C11 | O2 | 179.4° | 0.0° |
| O1 | C10 | C9 | C8 | 0.7° | 0.0° |
| O1 | C10 | C9 | H6 | 120.3° | 120.0° |
| O1 | C10 | C9 | H7 | 121.8° | 120.0° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | H6 | 59.3° | 60.0° |
| C11 | C10 | C9 | H7 | 58.6° | 60.0° |
| C10 | C11 | O2 | H9 | 179.5° | 180.0° |
| O2 | C11 | C10 | C9 | 1.0° | 180.0° |
| C10 | C9 | C8 | O | 0.1° | 0.0° |
| C10 | C9 | C8 | H6 | 121.0° | 120.0° |
| C10 | C9 | C8 | H7 | 121.0° | 120.0° |
| C10 | C9 | C8 | N | 179.8° | 180.0° |
| C10 | C9 | H6 | H7 | 116.8° | 120.0° |
| O | C8 | C9 | N | 179.7° | 180.0° |
| O | C8 | N | C1 | 0.8° | 0.1° |
| O | C8 | N | C | 179.6° | 180.0° |
| O | C8 | C9 | H6 | 121.1° | 120.0° |
| O | C8 | C9 | H7 | 120.9° | 120.0° |
| C9 | C8 | N | C1 | 179.0° | 180.0° |
| C9 | C8 | N | C | 0.2° | 0.1° |
| C8 | C9 | H6 | H7 | 116.8° | 120.0° |
| C8 | N | C1 | C | 178.9° | 179.9° |
| C8 | N | C1 | C2 | 104.1° | 90.1° |
| C8 | N | C1 | H4 | 135.4° | 29.9° |
| C8 | N | C1 | H5 | 16.5° | 150.0° |
| N | C8 | C9 | H6 | 59.2° | 60.0° |
| N | C8 | C9 | H7 | 58.8° | 59.9° |
| C8 | N | C | H10 | 180.0° | 89.9° |
| C8 | N | C | H11 | 60.0° | 150.1° |
| C8 | N | C | H12 | 60.0° | 30.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 179.2° | 180.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.3° | 0.0° |
| C3 | C4 | C5 | F | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C2 | C1 | N | 66.6° | 90.0° |
| C3 | C2 | C1 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C3 | C2 | C7 | H3 | 179.6° | 179.9° |
| C3 | C2 | C1 | H4 | 172.8° | 150.0° |
| C3 | C2 | C1 | H5 | 53.9° | 30.0° |
| C2 | C3 | C4 | H8 | 179.9° | 180.0° |
| N | C1 | C2 | H4 | 120.6° | 120.0° |
| N | C1 | C2 | H5 | 120.5° | 120.0° |
| N | C1 | C2 | C7 | 112.8° | 90.0° |
| N | C1 | H4 | H5 | 118.2° | 120.0° |
| C1 | N | C | H10 | 1.1° | 90.0° |
| C1 | N | C | H11 | 121.2° | 30.0° |
| C1 | N | C | H12 | 118.8° | 150.0° |
| C | N | C1 | C2 | 77.0° | 90.0° |
| C | N | C1 | H4 | 43.5° | 150.0° |
| C | N | C1 | H5 | 162.4° | 29.9° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C7 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | H1 | 0.8° | 0.3° |
| C1 | C2 | C7 | H3 | 0.9° | 0.0° |
| C2 | C1 | H4 | H5 | 118.2° | 120.0° |
| C4 | C5 | F | C6 | 179.7° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C3 | H1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.1° |
| C2 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C2 | C3 | H1 | 179.7° | 179.7° |
| C2 | C7 | C6 | H2 | 179.8° | 180.0° |
| C7 | C2 | C1 | H4 | 7.7° | 30.0° |
| C7 | C2 | C1 | H5 | 126.6° | 150.0° |
| F | C5 | C6 | C7 | 179.7° | 180.0° |
| F | C5 | C6 | H2 | 0.3° | 0.1° |
| F | C5 | C4 | H8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H3 | 179.8° | 180.0° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| H1 | C3 | C4 | H8 | 0.1° | 0.2° |
| H2 | C6 | C7 | H3 | 0.2° | 0.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
