4W5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | O11 | sing | 1.45Å | 1.46Å | |
| C8 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.41Å | Aromatic |
| C3 | C10 | sing | 1.47Å | 1.49Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N7 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| O11 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O12 | doub | 1.22Å | 1.22Å | |
| C9 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| N6 | C5 | sing | 1.34Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | O11 | 107.7° | 109.5° |
| C14 | C13 | H3 | 109.9° | 109.5° |
| C14 | C13 | H4 | 109.9° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.4° |
| C2 | C1 | C8 | 118.2° | 120.0° |
| C1 | C2 | C3 | 121.2° | 121.7° |
| C2 | C1 | H8 | 120.9° | 120.0° |
| C1 | C2 | H9 | 119.4° | 119.2° |
| C1 | C8 | N7 | 131.7° | 134.4° |
| C1 | C8 | C9 | 121.9° | 118.9° |
| C8 | C1 | H8 | 120.9° | 120.0° |
| C2 | C3 | C10 | 120.0° | 119.4° |
| C2 | C3 | C4 | 119.9° | 121.2° |
| C3 | C2 | H9 | 119.4° | 119.1° |
| C13 | O11 | C10 | 118.0° | 117.1° |
| O11 | C13 | H3 | 109.9° | 109.5° |
| O11 | C13 | H4 | 109.9° | 109.5° |
| N7 | C8 | C9 | 106.4° | 106.7° |
| C8 | N7 | N6 | 111.7° | 109.1° |
| C8 | C9 | C4 | 119.1° | 119.0° |
| C8 | C9 | C5 | 104.7° | 106.4° |
| C10 | C3 | C4 | 120.0° | 119.4° |
| C3 | C10 | O11 | 112.0° | 120.0° |
| C3 | C10 | O12 | 124.0° | 120.0° |
| C3 | C4 | C9 | 119.7° | 119.3° |
| C3 | C4 | H1 | 120.2° | 120.3° |
| N7 | N6 | C5 | 106.1° | 110.0° |
| N7 | N6 | H10 | 127.0° | 125.0° |
| O11 | C10 | O12 | 124.0° | 120.0° |
| C4 | C9 | C5 | 136.3° | 134.7° |
| C9 | C4 | H1 | 120.1° | 120.3° |
| C9 | C5 | N6 | 111.1° | 107.8° |
| C9 | C5 | H2 | 124.4° | 126.1° |
| N6 | C5 | H2 | 124.5° | 126.1° |
| C5 | N6 | H10 | 126.9° | 125.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | O11 | H3 | 119.7° | 120.0° |
| C14 | C13 | O11 | H4 | 119.7° | 120.0° |
| C14 | C13 | O11 | C10 | 92.0° | 180.0° |
| C14 | C13 | H3 | H4 | 120.8° | 120.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.0° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | C8 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | H9 | 180.0° | 179.7° |
| C2 | C1 | C8 | N7 | 179.0° | 179.7° |
| C2 | C1 | C8 | C9 | 1.3° | 0.3° |
| C1 | C2 | C3 | C10 | 176.4° | 180.0° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C8 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C8 | N7 | C9 | 179.7° | 180.0° |
| C1 | C8 | N7 | N6 | 179.0° | 180.0° |
| C1 | C8 | C9 | C4 | 1.4° | 0.0° |
| C1 | C8 | C9 | C5 | 178.9° | 180.0° |
| C8 | C1 | C2 | H9 | 179.8° | 180.0° |
| C2 | C3 | C10 | C4 | 178.0° | 179.9° |
| C2 | C3 | C10 | O11 | 171.9° | 0.0° |
| C2 | C3 | C10 | O12 | 7.2° | 180.0° |
| C2 | C3 | C4 | C9 | 1.6° | 0.3° |
| C2 | C3 | C4 | H1 | 178.5° | 180.0° |
| C3 | C2 | C1 | H8 | 179.9° | 180.0° |
| C13 | O11 | C10 | C3 | 167.8° | 180.0° |
| C13 | O11 | C10 | O12 | 11.3° | 0.0° |
| O11 | C13 | H3 | H4 | 120.8° | 120.0° |
| O11 | C13 | C14 | H5 | 180.0° | 60.0° |
| O11 | C13 | C14 | H6 | 60.0° | 60.0° |
| O11 | C13 | C14 | H7 | 60.0° | 180.0° |
| N7 | C8 | C9 | C4 | 178.9° | 180.0° |
| N7 | C8 | C9 | C5 | 0.8° | 0.1° |
| C8 | N7 | N6 | C5 | 0.2° | 0.0° |
| N7 | C8 | C1 | H8 | 1.0° | 0.0° |
| C8 | N7 | N6 | H10 | 179.8° | 180.0° |
| C8 | C9 | C4 | C3 | 0.1° | 0.3° |
| C9 | C8 | N7 | N6 | 0.7° | 0.1° |
| C8 | C9 | C4 | C5 | 179.6° | 179.9° |
| C8 | C9 | C5 | N6 | 0.7° | 0.0° |
| C8 | C9 | C4 | H1 | 179.9° | 180.0° |
| C8 | C9 | C5 | H2 | 179.3° | 180.0° |
| C9 | C8 | C1 | H8 | 178.7° | 180.0° |
| C3 | C10 | O11 | O12 | 179.1° | 180.0° |
| C10 | C3 | C4 | C9 | 176.4° | 179.7° |
| C10 | C3 | C4 | H1 | 3.6° | 0.1° |
| C10 | C3 | C2 | H9 | 3.6° | 0.3° |
| C4 | C3 | C10 | O11 | 10.2° | 180.0° |
| C4 | C3 | C10 | O12 | 170.8° | 0.1° |
| C3 | C4 | C9 | H1 | 180.0° | 179.7° |
| C3 | C4 | C9 | C5 | 179.5° | 179.6° |
| C4 | C3 | C2 | H9 | 178.4° | 179.7° |
| N7 | N6 | C5 | C9 | 0.3° | 0.0° |
| N7 | N6 | C5 | H10 | 180.0° | 179.9° |
| N7 | N6 | C5 | H2 | 179.7° | 179.9° |
| C10 | O11 | C13 | H3 | 27.7° | 60.0° |
| C10 | O11 | C13 | H4 | 148.3° | 60.0° |
| C4 | C9 | C5 | N6 | 178.9° | 180.0° |
| C4 | C9 | C5 | H2 | 1.0° | 0.1° |
| C9 | C5 | N6 | H2 | 180.0° | 179.9° |
| C5 | C9 | C4 | H1 | 0.5° | 0.0° |
| C9 | C5 | N6 | H10 | 179.7° | 180.0° |
| H2 | C5 | N6 | H10 | 0.3° | 0.0° |
| H3 | C13 | C14 | H5 | 60.3° | 60.0° |
| H3 | C13 | C14 | H6 | 59.8° | 180.0° |
| H3 | C13 | C14 | H7 | 179.7° | 60.0° |
| H4 | C13 | C14 | H5 | 60.3° | 180.0° |
| H4 | C13 | C14 | H6 | 179.7° | 60.0° |
| H4 | C13 | C14 | H7 | 59.7° | 60.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | C2 | H9 | 0.2° | 0.3° |
