4W4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C17 | sing | 1.74Å | 1.73Å | |
| N24 | C23 | trip | 1.14Å | 1.16Å | |
| C17 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.34Å | |
| C20 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C22 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| N26 | C25 | sing | 1.37Å | 1.35Å | |
| N26 | C5 | sing | 1.36Å | 1.40Å | |
| N12 | C11 | sing | 1.39Å | 1.36Å | |
| N12 | C13 | sing | 1.46Å | 1.49Å | |
| C25 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.47Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | |
| N9 | N10 | sing | 1.40Å | 1.38Å | Aromatic |
| N9 | C7 | sing | 1.35Å | 1.39Å | |
| C6 | C7 | sing | 1.41Å | 1.46Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N26 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C17 | C19 | 121.1° | 120.0° |
| CL1 | C17 | C16 | 119.2° | 120.0° |
| N24 | C23 | C22 | 179.1° | 179.9° |
| C19 | C17 | C16 | 119.7° | 120.0° |
| C17 | C19 | C20 | 119.4° | 120.0° |
| C17 | C19 | H17 | 120.3° | 120.0° |
| C17 | C16 | C15 | 119.6° | 120.1° |
| C17 | C16 | H16 | 120.2° | 119.9° |
| C23 | C22 | C25 | 125.9° | 126.5° |
| C23 | C22 | C11 | 128.2° | 126.5° |
| C19 | C20 | F21 | 118.9° | 120.0° |
| C19 | C20 | C14 | 122.1° | 120.0° |
| C20 | C19 | H17 | 120.3° | 120.0° |
| C16 | C15 | C14 | 122.0° | 120.0° |
| C16 | C15 | H15 | 119.0° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| F21 | C20 | C14 | 119.0° | 120.0° |
| C20 | C14 | C15 | 117.3° | 120.0° |
| C20 | C14 | C13 | 118.7° | 120.0° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.0° | 109.4° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| C25 | C22 | C11 | 105.9° | 107.0° |
| C22 | C25 | N26 | 133.4° | 132.2° |
| C22 | C25 | N9 | 106.3° | 107.2° |
| C22 | C11 | N12 | 126.4° | 125.9° |
| C22 | C11 | N10 | 111.3° | 108.3° |
| C15 | C14 | C13 | 123.9° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| C2 | C3 | C4 | 116.6° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C2 | C3 | H6 | 107.7° | 109.5° |
| C2 | C3 | H7 | 107.7° | 109.5° |
| C3 | C4 | C5 | 111.6° | 109.5° |
| C4 | C3 | H6 | 107.7° | 109.5° |
| C4 | C3 | H7 | 107.7° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.4° |
| C3 | C4 | H9 | 108.9° | 109.5° |
| C14 | C13 | N12 | 107.0° | 109.5° |
| C14 | C13 | H13 | 110.1° | 109.5° |
| C14 | C13 | H14 | 110.1° | 109.4° |
| C25 | N26 | C5 | 118.6° | 120.2° |
| N26 | C25 | N9 | 120.3° | 120.6° |
| C25 | N26 | H11 | 120.7° | 119.9° |
| N26 | C5 | C4 | 115.7° | 120.1° |
| N26 | C5 | C6 | 120.0° | 119.9° |
| C5 | N26 | H11 | 120.7° | 120.0° |
| C11 | N12 | C13 | 124.1° | 120.0° |
| N12 | C11 | N10 | 122.3° | 125.8° |
| C11 | N12 | H12 | 105.7° | 120.0° |
| C13 | N12 | H12 | 105.7° | 120.0° |
| N12 | C13 | H13 | 110.1° | 109.5° |
| N12 | C13 | H14 | 110.1° | 109.5° |
| C25 | N9 | N10 | 112.4° | 108.3° |
| C25 | N9 | C7 | 126.4° | 119.8° |
| C11 | N10 | N9 | 104.1° | 109.2° |
| C4 | C5 | C6 | 124.3° | 120.0° |
| C5 | C4 | H8 | 108.9° | 109.5° |
| C5 | C4 | H9 | 108.9° | 109.4° |
| C5 | C6 | C7 | 124.3° | 119.7° |
| C5 | C6 | H10 | 117.9° | 120.2° |
| N10 | N9 | C7 | 121.2° | 131.8° |
| N9 | C7 | C6 | 110.4° | 119.8° |
| N9 | C7 | O8 | 122.4° | 120.1° |
| C6 | C7 | O8 | 127.3° | 120.1° |
| C7 | C6 | H10 | 117.8° | 120.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C17 | C19 | C16 | 179.2° | 179.7° |
| CL1 | C17 | C19 | C20 | 178.3° | 180.0° |
| CL1 | C17 | C16 | C15 | 178.9° | 179.7° |
| CL1 | C17 | C16 | H16 | 1.1° | 0.2° |
| CL1 | C17 | C19 | H17 | 1.6° | 0.3° |
| N24 | C23 | C22 | C25 | 28.9° | 117.0° |
| N24 | C23 | C22 | C11 | 150.7° | 63.0° |
| C17 | C19 | C20 | H17 | 180.0° | 179.7° |
| C19 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C19 | C20 | F21 | 179.0° | 180.0° |
| C17 | C19 | C20 | C14 | 0.9° | 0.5° |
| C19 | C17 | C16 | H16 | 179.7° | 179.9° |
| C16 | C17 | C19 | C20 | 0.9° | 0.3° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C17 | C19 | H17 | 179.1° | 180.0° |
| C23 | C22 | C25 | C11 | 179.6° | 180.0° |
| C23 | C22 | C25 | N26 | 0.9° | 0.3° |
| C23 | C22 | C11 | N12 | 0.2° | 0.0° |
| C23 | C22 | C25 | N9 | 179.7° | 180.0° |
| C23 | C22 | C11 | N10 | 179.6° | 180.0° |
| C19 | C20 | F21 | C14 | 180.0° | 179.5° |
| C19 | C20 | C14 | C15 | 0.4° | 0.5° |
| C19 | C20 | C14 | C13 | 177.7° | 179.8° |
| C16 | C15 | C14 | C20 | 0.2° | 0.2° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 176.9° | 180.0° |
| F21 | C20 | C14 | C15 | 179.6° | 180.0° |
| F21 | C20 | C14 | C13 | 2.3° | 0.2° |
| F21 | C20 | C19 | H17 | 0.9° | 0.2° |
| C20 | C14 | C15 | C13 | 177.1° | 179.8° |
| C20 | C14 | C13 | N12 | 78.4° | 75.2° |
| C20 | C14 | C13 | H13 | 41.2° | 164.7° |
| C20 | C14 | C13 | H14 | 162.0° | 44.8° |
| C20 | C14 | C15 | H15 | 179.8° | 179.7° |
| C14 | C20 | C19 | H17 | 179.1° | 179.8° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 164.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.1° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.1° | 120.0° |
| C1 | C2 | C3 | H6 | 43.9° | 60.0° |
| C1 | C2 | C3 | H7 | 74.0° | 60.0° |
| C22 | C25 | N26 | N9 | 179.3° | 179.6° |
| C22 | C25 | N26 | C5 | 179.9° | 179.8° |
| C25 | C22 | C11 | N12 | 179.8° | 180.0° |
| C25 | C22 | C11 | N10 | 0.0° | 0.0° |
| C22 | C25 | N9 | N10 | 0.2° | 0.0° |
| C22 | C25 | N9 | C7 | 179.7° | 180.0° |
| C22 | C25 | N26 | H11 | 0.1° | 0.0° |
| C11 | C22 | C25 | N26 | 179.5° | 179.7° |
| C22 | C11 | N12 | N10 | 179.8° | 180.0° |
| C22 | C11 | N12 | C13 | 163.2° | 180.0° |
| C11 | C22 | C25 | N9 | 0.1° | 0.0° |
| C22 | C11 | N10 | N9 | 0.1° | 0.0° |
| C22 | C11 | N12 | H12 | 41.2° | 0.0° |
| C15 | C14 | C13 | N12 | 98.7° | 105.0° |
| C15 | C14 | C13 | H13 | 141.7° | 15.1° |
| C15 | C14 | C13 | H14 | 20.9° | 135.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C2 | C3 | C4 | H6 | 121.0° | 120.0° |
| C2 | C3 | C4 | H7 | 121.0° | 120.0° |
| C2 | C3 | C4 | C5 | 49.4° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.1° | 120.0° |
| C2 | C3 | H6 | H7 | 116.7° | 120.0° |
| C2 | C3 | C4 | H8 | 169.7° | 60.0° |
| C2 | C3 | C4 | H9 | 70.9° | 60.0° |
| C3 | C4 | C5 | N26 | 77.5° | 85.2° |
| C3 | C4 | C5 | H8 | 120.4° | 120.0° |
| C3 | C4 | C5 | H9 | 120.3° | 120.0° |
| C3 | C4 | C5 | C6 | 99.1° | 95.0° |
| C4 | C3 | C2 | H4 | 74.8° | 60.0° |
| C4 | C3 | C2 | H5 | 44.6° | 60.0° |
| C4 | C3 | H6 | H7 | 116.8° | 120.0° |
| C3 | C4 | H8 | H9 | 119.0° | 120.0° |
| C14 | C13 | N12 | C11 | 146.8° | 180.0° |
| C14 | C13 | N12 | H13 | 119.6° | 120.1° |
| C14 | C13 | N12 | H14 | 119.6° | 120.0° |
| C14 | C13 | N12 | H12 | 24.8° | 0.0° |
| C14 | C13 | H13 | H14 | 121.2° | 119.9° |
| C13 | C14 | C15 | H15 | 3.1° | 0.0° |
| C25 | N26 | C5 | H11 | 180.0° | 179.8° |
| C25 | N26 | C5 | C4 | 177.6° | 179.7° |
| C25 | N26 | C5 | C6 | 0.8° | 0.5° |
| N26 | C25 | N9 | N10 | 179.7° | 179.8° |
| N26 | C25 | N9 | C7 | 0.8° | 0.3° |
| C5 | N26 | C25 | N9 | 0.6° | 0.5° |
| N26 | C5 | C4 | C6 | 176.7° | 179.8° |
| N26 | C5 | C6 | C7 | 1.1° | 0.2° |
| N26 | C5 | C4 | H8 | 42.8° | 154.8° |
| N26 | C5 | C4 | H9 | 162.1° | 34.7° |
| N26 | C5 | C6 | H10 | 178.9° | 179.8° |
| C11 | N12 | C13 | H12 | 122.0° | 180.0° |
| N12 | C11 | N10 | N9 | 180.0° | 180.0° |
| C11 | N12 | C13 | H13 | 27.2° | 60.0° |
| C11 | N12 | C13 | H14 | 93.6° | 60.0° |
| C13 | N12 | C11 | N10 | 17.0° | 0.0° |
| N12 | C13 | H13 | H14 | 121.1° | 120.0° |
| C25 | N9 | N10 | C11 | 0.2° | 0.0° |
| C25 | N9 | N10 | C7 | 179.6° | 180.0° |
| C25 | N9 | C7 | C6 | 1.0° | 0.0° |
| C25 | N9 | C7 | O8 | 179.9° | 180.0° |
| N9 | C25 | N26 | H11 | 179.4° | 179.7° |
| C11 | N10 | N9 | C7 | 179.8° | 180.0° |
| N10 | C11 | N12 | H12 | 139.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C5 | C4 | C3 | H6 | 71.6° | 60.0° |
| C5 | C4 | C3 | H7 | 170.4° | 60.0° |
| C5 | C4 | H8 | H9 | 119.0° | 120.0° |
| C4 | C5 | C6 | H10 | 2.3° | 0.0° |
| C4 | C5 | N26 | H11 | 2.4° | 0.1° |
| C5 | C6 | C7 | N9 | 1.1° | 0.1° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | O8 | 180.0° | 180.0° |
| C6 | C5 | C4 | H8 | 140.5° | 25.0° |
| C6 | C5 | C4 | H9 | 21.2° | 145.1° |
| C6 | C5 | N26 | H11 | 179.2° | 179.7° |
| N10 | N9 | C7 | C6 | 179.5° | 179.9° |
| N10 | N9 | C7 | O8 | 0.6° | 0.0° |
| N9 | C7 | C6 | O8 | 178.9° | 180.0° |
| N9 | C7 | C6 | H10 | 178.9° | 180.0° |
| O8 | C7 | C6 | H10 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 60.0° |
| H1 | C1 | C2 | H5 | 59.7° | 60.0° |
| H2 | C1 | C2 | H4 | 60.3° | 60.0° |
| H2 | C1 | C2 | H5 | 179.7° | 180.0° |
| H3 | C1 | C2 | H4 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 60.3° | 60.0° |
| H4 | C2 | C3 | H6 | 164.2° | 180.0° |
| H4 | C2 | C3 | H7 | 46.3° | 60.0° |
| H5 | C2 | C3 | H6 | 76.4° | 60.0° |
| H5 | C2 | C3 | H7 | 165.7° | 180.0° |
| H6 | C3 | C4 | H8 | 48.7° | 180.0° |
| H6 | C3 | C4 | H9 | 168.0° | 60.0° |
| H7 | C3 | C4 | H8 | 69.2° | 60.0° |
| H7 | C3 | C4 | H9 | 50.1° | 180.0° |
| H12 | N12 | C13 | H13 | 94.8° | 120.0° |
| H12 | N12 | C13 | H14 | 144.4° | 120.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
