W4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.50Å | |
| O | C2 | doub | 1.21Å | 1.20Å | |
| O1 | C2 | sing | 1.34Å | 1.27Å | |
| O1 | C3 | sing | 1.45Å | 1.32Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| CL | C11 | sing | 1.74Å | 1.63Å | |
| N | C1 | sing | 1.46Å | 1.48Å | |
| N | C4 | sing | 1.35Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.45Å | |
| C5 | C6 | sing | 1.51Å | 1.45Å | |
| C4 | O2 | doub | 1.21Å | 1.19Å | |
| C11 | C6 | doub | 1.38Å | 1.29Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.27Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.64Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 114.3° | 120.0° |
| C | N | C4 | 124.7° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| O | C2 | O1 | 113.1° | 120.0° |
| O | C2 | C1 | 125.1° | 120.0° |
| C2 | O1 | C3 | 115.7° | 117.0° |
| O1 | C2 | C1 | 121.9° | 120.0° |
| O1 | C3 | H7 | 109.5° | 109.5° |
| O1 | C3 | H8 | 109.5° | 109.5° |
| O1 | C3 | H9 | 109.4° | 109.5° |
| C2 | C1 | N | 107.7° | 109.5° |
| C2 | C1 | H3 | 109.9° | 109.5° |
| C2 | C1 | H4 | 109.9° | 109.5° |
| CL | C11 | C6 | 111.6° | 120.0° |
| CL | C11 | C10 | 122.6° | 120.1° |
| C1 | N | C4 | 121.0° | 120.0° |
| N | C1 | H3 | 109.9° | 109.5° |
| N | C1 | H4 | 109.9° | 109.5° |
| N | C4 | C5 | 114.2° | 120.0° |
| N | C4 | O2 | 126.5° | 120.0° |
| C4 | C5 | C6 | 116.3° | 109.4° |
| C5 | C4 | O2 | 119.3° | 120.0° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C4 | C5 | H6 | 107.7° | 109.5° |
| C5 | C6 | C11 | 120.0° | 120.0° |
| C5 | C6 | C7 | 123.2° | 120.0° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C6 | C5 | H6 | 107.7° | 109.4° |
| C6 | C11 | C10 | 125.8° | 119.9° |
| C11 | C6 | C7 | 116.8° | 120.0° |
| C11 | C10 | C9 | 115.8° | 120.1° |
| C11 | C10 | H10 | 122.1° | 119.9° |
| C6 | C7 | CL1 | 115.0° | 120.0° |
| C6 | C7 | C8 | 124.9° | 120.0° |
| C10 | C9 | C8 | 118.6° | 120.0° |
| C10 | C9 | H2 | 120.7° | 120.0° |
| C9 | C10 | H10 | 122.1° | 120.0° |
| CL1 | C7 | C8 | 120.1° | 120.0° |
| C7 | C8 | C9 | 118.1° | 120.0° |
| C7 | C8 | H1 | 120.9° | 120.0° |
| C9 | C8 | H1 | 121.0° | 120.0° |
| C8 | C9 | H2 | 120.7° | 119.9° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | C2 | 81.2° | 90.0° |
| C | N | C1 | C4 | 179.7° | 180.0° |
| C | N | C4 | C5 | 7.1° | 0.0° |
| C | N | C4 | O2 | 172.4° | 180.0° |
| C | N | C1 | H3 | 38.5° | 150.0° |
| C | N | C1 | H4 | 159.1° | 30.0° |
| N | C | H11 | H12 | 120.0° | 120.1° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| O | C2 | O1 | C1 | 179.0° | 180.0° |
| O | C2 | O1 | C3 | 177.9° | 0.0° |
| O | C2 | C1 | N | 12.8° | 0.0° |
| O | C2 | C1 | H3 | 132.5° | 120.0° |
| O | C2 | C1 | H4 | 106.9° | 120.0° |
| O1 | C2 | C1 | N | 168.4° | 180.0° |
| O1 | C2 | C1 | H3 | 48.7° | 60.0° |
| O1 | C2 | C1 | H4 | 71.9° | 60.0° |
| C2 | O1 | C3 | H7 | 180.0° | 180.0° |
| C2 | O1 | C3 | H8 | 60.0° | 60.0° |
| C2 | O1 | C3 | H9 | 60.0° | 60.0° |
| C3 | O1 | C2 | C1 | 1.0° | 180.0° |
| O1 | C3 | H7 | H8 | 120.0° | 120.1° |
| O1 | C3 | H7 | H9 | 120.0° | 120.0° |
| O1 | C3 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | N | H3 | 119.7° | 120.0° |
| C2 | C1 | N | H4 | 119.7° | 120.0° |
| C2 | C1 | N | C4 | 99.1° | 90.0° |
| C2 | C1 | H3 | H4 | 120.8° | 120.0° |
| CL | C11 | C6 | C5 | 3.1° | 0.0° |
| CL | C11 | C6 | C10 | 179.6° | 180.0° |
| CL | C11 | C6 | C7 | 179.0° | 180.0° |
| CL | C11 | C10 | C9 | 178.4° | 179.7° |
| CL | C11 | C10 | H10 | 1.6° | 0.0° |
| C1 | N | C4 | C5 | 172.6° | 180.0° |
| C1 | N | C4 | O2 | 7.9° | 0.0° |
| N | C1 | H3 | H4 | 120.8° | 120.0° |
| C1 | N | C | H11 | 180.0° | 90.0° |
| C1 | N | C | H12 | 60.0° | 150.0° |
| C1 | N | C | H13 | 60.0° | 30.0° |
| N | C4 | C5 | O2 | 179.5° | 180.0° |
| N | C4 | C5 | C6 | 176.9° | 180.0° |
| C4 | N | C1 | H3 | 141.2° | 30.0° |
| C4 | N | C1 | H4 | 20.6° | 150.0° |
| N | C4 | C5 | H5 | 62.1° | 60.0° |
| N | C4 | C5 | H6 | 55.9° | 60.1° |
| C4 | N | C | H11 | 0.3° | 90.0° |
| C4 | N | C | H12 | 120.3° | 30.0° |
| C4 | N | C | H13 | 119.7° | 150.0° |
| C4 | C5 | C6 | H5 | 121.0° | 120.0° |
| C4 | C5 | C6 | H6 | 121.0° | 120.0° |
| C4 | C5 | C6 | C11 | 91.3° | 90.0° |
| C4 | C5 | C6 | C7 | 90.9° | 90.0° |
| C4 | C5 | H5 | H6 | 116.9° | 120.1° |
| C6 | C5 | C4 | O2 | 3.6° | 0.0° |
| C5 | C6 | C11 | C7 | 177.9° | 180.0° |
| C5 | C6 | C11 | C10 | 177.3° | 179.9° |
| C5 | C6 | C7 | CL1 | 2.0° | 0.0° |
| C5 | C6 | C7 | C8 | 178.1° | 179.7° |
| C6 | C5 | H5 | H6 | 116.9° | 120.0° |
| O2 | C4 | C5 | H5 | 117.4° | 120.0° |
| O2 | C4 | C5 | H6 | 124.6° | 120.0° |
| C6 | C11 | C10 | C9 | 1.1° | 0.3° |
| C11 | C6 | C7 | CL1 | 179.8° | 180.0° |
| C11 | C6 | C7 | C8 | 0.3° | 0.3° |
| C11 | C6 | C5 | H5 | 29.7° | 30.0° |
| C11 | C6 | C5 | H6 | 147.7° | 150.0° |
| C6 | C11 | C10 | H10 | 178.9° | 180.0° |
| C10 | C11 | C6 | C7 | 0.5° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 0.8° | 0.3° |
| C11 | C10 | C9 | H2 | 179.2° | 179.6° |
| C6 | C7 | CL1 | C8 | 179.9° | 179.7° |
| C6 | C7 | C8 | C9 | 0.6° | 0.3° |
| C6 | C7 | C8 | H1 | 179.4° | 179.7° |
| C7 | C6 | C5 | H5 | 148.1° | 150.0° |
| C7 | C6 | C5 | H6 | 30.0° | 30.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H2 | 180.0° | 179.9° |
| C10 | C9 | C8 | H1 | 179.9° | 180.0° |
| CL1 | C7 | C8 | C9 | 179.5° | 180.0° |
| CL1 | C7 | C8 | H1 | 0.5° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | H2 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.2° | 180.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.1° |
| H2 | C9 | C10 | H10 | 0.8° | 0.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
