K4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | N2 | doub | 1.22Å | 1.23Å | |
| N2 | C3 | sing | 1.32Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| N3 | C2 | sing | 1.37Å | 1.35Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | C4 | sing | 1.53Å | 1.51Å | |
| O2 | C15 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.47Å | 1.38Å | Aromatic |
| C3 | C | sing | 1.47Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| N5 | C | sing | 1.37Å | 1.35Å | |
| N5 | C11 | sing | 1.46Å | 1.43Å | |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C | N | doub | 1.33Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N4 | sing | 1.37Å | 1.34Å | |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| O2 | H24 | sing | 0.97Å | 0.95Å | |
| C14 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N2 | C3 | 116.5° | 119.9° |
| N2 | C3 | C2 | 121.5° | 121.6° |
| N2 | C3 | C | 119.1° | 121.6° |
| C13 | C14 | C15 | 119.7° | 119.9° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C13 | C14 | H25 | 120.2° | 120.1° |
| C14 | C13 | H26 | 120.0° | 120.0° |
| C14 | C15 | O2 | 118.7° | 120.0° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C15 | C14 | H25 | 120.2° | 120.0° |
| C4 | N3 | C2 | 121.9° | 120.0° |
| N3 | C4 | C5 | 112.6° | 109.4° |
| N3 | C4 | C6 | 107.7° | 109.5° |
| C4 | N3 | H11 | 106.3° | 120.0° |
| N3 | C4 | H12 | 108.9° | 109.5° |
| N3 | C2 | C3 | 119.9° | 121.0° |
| N3 | C2 | N1 | 120.5° | 121.0° |
| C2 | N3 | H11 | 106.3° | 120.0° |
| C13 | C12 | C11 | 117.0° | 119.9° |
| C13 | C12 | C17 | 121.6° | 120.1° |
| C12 | C13 | H26 | 120.0° | 120.0° |
| C5 | C4 | C6 | 111.2° | 109.5° |
| C5 | C4 | H12 | 108.2° | 109.5° |
| C4 | C5 | H13 | 109.5° | 109.5° |
| C4 | C5 | H14 | 109.5° | 109.5° |
| C4 | C5 | H15 | 109.5° | 109.5° |
| C6 | C4 | H12 | 108.1° | 109.5° |
| C4 | C6 | H16 | 109.5° | 109.5° |
| C4 | C6 | H17 | 109.5° | 109.4° |
| C4 | C6 | H18 | 109.5° | 109.5° |
| O2 | C15 | C16 | 120.7° | 120.0° |
| C15 | O2 | H24 | 109.5° | 114.0° |
| C2 | C3 | C | 119.4° | 116.8° |
| C3 | C2 | N1 | 119.6° | 118.0° |
| C3 | C | N5 | 118.8° | 121.1° |
| C3 | C | N | 119.1° | 117.9° |
| C15 | C16 | C17 | 119.4° | 119.9° |
| C15 | C16 | H23 | 120.3° | 120.1° |
| C | N5 | C11 | 122.4° | 120.0° |
| N5 | C | N | 122.1° | 121.0° |
| C | N5 | H19 | 106.2° | 120.0° |
| N5 | C11 | C12 | 104.1° | 109.5° |
| C11 | N5 | H19 | 106.2° | 120.0° |
| N5 | C11 | H20 | 110.8° | 109.5° |
| N5 | C11 | H21 | 110.8° | 109.5° |
| C2 | N1 | C1 | 120.1° | 121.7° |
| C | N | C1 | 120.8° | 121.7° |
| C11 | C12 | C17 | 121.5° | 120.0° |
| C12 | C11 | H20 | 110.8° | 109.5° |
| C12 | C11 | H21 | 110.8° | 109.5° |
| C12 | C17 | C16 | 118.8° | 120.1° |
| C12 | C17 | H22 | 120.6° | 120.0° |
| C16 | C17 | H22 | 120.6° | 120.0° |
| C17 | C16 | H23 | 120.3° | 120.0° |
| N1 | C1 | N | 121.0° | 123.9° |
| N1 | C1 | N4 | 122.5° | 118.1° |
| N | C1 | N4 | 116.5° | 118.0° |
| C1 | N4 | C7 | 126.6° | 120.1° |
| C1 | N4 | H10 | 105.0° | 120.0° |
| N4 | C7 | C8 | 117.6° | 109.5° |
| N4 | C7 | C9 | 112.4° | 109.5° |
| N4 | C7 | H6 | 106.2° | 109.4° |
| C7 | N4 | H10 | 105.0° | 119.9° |
| C7 | C8 | O1 | 102.9° | 109.5° |
| C8 | C7 | C9 | 108.7° | 109.5° |
| C8 | C7 | H6 | 105.5° | 109.5° |
| C7 | C8 | H7 | 111.1° | 109.5° |
| C7 | C8 | H8 | 111.1° | 109.4° |
| O1 | C8 | H7 | 111.1° | 109.5° |
| O1 | C8 | H8 | 111.1° | 109.5° |
| C8 | O1 | H9 | 109.5° | 114.0° |
| C7 | C9 | C10 | 111.1° | 109.5° |
| C7 | C9 | H4 | 109.1° | 109.5° |
| C7 | C9 | H5 | 109.1° | 109.5° |
| C9 | C7 | H6 | 105.7° | 109.4° |
| C9 | C10 | H1 | 109.5° | 109.5° |
| C9 | C10 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C10 | C9 | H4 | 109.1° | 109.5° |
| C10 | C9 | H5 | 109.0° | 109.4° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H13 | C5 | H14 | 109.4° | 109.4° |
| H13 | C5 | H15 | 109.5° | 109.4° |
| H14 | C5 | H15 | 109.5° | 109.5° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H16 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N2 | C3 | C2 | 34.9° | 23.2° |
| O | N2 | C3 | C | 145.4° | 157.1° |
| N2 | C3 | C2 | N3 | 2.9° | 0.1° |
| N2 | C3 | C2 | C | 179.7° | 179.7° |
| N2 | C3 | C | N5 | 3.2° | 0.3° |
| N2 | C3 | C2 | N1 | 179.9° | 180.0° |
| N2 | C3 | C | N | 179.6° | 180.0° |
| C13 | C14 | C15 | H25 | 180.0° | 179.6° |
| C14 | C13 | C12 | H26 | 180.0° | 179.6° |
| C13 | C14 | C15 | O2 | 178.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.7° | 0.2° |
| C14 | C13 | C12 | C11 | 179.8° | 179.7° |
| C14 | C13 | C12 | C17 | 0.1° | 0.5° |
| C15 | C14 | C13 | C12 | 0.8° | 0.5° |
| C14 | C15 | O2 | C16 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H23 | 179.9° | 180.0° |
| C14 | C15 | O2 | H24 | 180.0° | 90.0° |
| C15 | C14 | C13 | H26 | 179.2° | 180.0° |
| C4 | N3 | C2 | H11 | 121.7° | 179.9° |
| N3 | C4 | C5 | C6 | 121.0° | 120.0° |
| N3 | C4 | C5 | H12 | 120.4° | 120.0° |
| N3 | C4 | C6 | H12 | 117.6° | 120.0° |
| C4 | N3 | C2 | C3 | 162.8° | 180.0° |
| C4 | N3 | C2 | N1 | 14.4° | 0.1° |
| N3 | C4 | C5 | H13 | 180.0° | 180.0° |
| N3 | C4 | C5 | H14 | 60.0° | 60.1° |
| N3 | C4 | C5 | H15 | 60.0° | 60.0° |
| N3 | C4 | C6 | H16 | 180.0° | 60.0° |
| N3 | C4 | C6 | H17 | 60.0° | 180.0° |
| N3 | C4 | C6 | H18 | 60.0° | 60.0° |
| C2 | N3 | C4 | C5 | 107.2° | 85.1° |
| C2 | N3 | C4 | C6 | 129.9° | 155.0° |
| N3 | C2 | C3 | N1 | 177.2° | 179.9° |
| N3 | C2 | C3 | C | 177.4° | 179.8° |
| N3 | C2 | N1 | C1 | 175.9° | 180.0° |
| C2 | N3 | C4 | H12 | 12.8° | 34.9° |
| C13 | C12 | C11 | N5 | 62.3° | 90.3° |
| C13 | C12 | C11 | C17 | 179.7° | 179.8° |
| C13 | C12 | C17 | C16 | 0.6° | 0.3° |
| C13 | C12 | C11 | H20 | 56.9° | 149.7° |
| C13 | C12 | C11 | H21 | 178.6° | 29.8° |
| C13 | C12 | C17 | H22 | 179.5° | 179.8° |
| C12 | C13 | C14 | H25 | 179.3° | 180.0° |
| C5 | C4 | C6 | H12 | 118.6° | 120.1° |
| C5 | C4 | N3 | H11 | 14.5° | 95.0° |
| C4 | C5 | H13 | H14 | 120.0° | 120.0° |
| C4 | C5 | H13 | H15 | 120.0° | 120.1° |
| C4 | C5 | H14 | H15 | 120.0° | 120.1° |
| C5 | C4 | C6 | H16 | 56.2° | 179.9° |
| C5 | C4 | C6 | H17 | 176.2° | 60.0° |
| C5 | C4 | C6 | H18 | 63.8° | 59.9° |
| C6 | C4 | N3 | H11 | 108.4° | 25.0° |
| C6 | C4 | C5 | H13 | 59.0° | 60.0° |
| C6 | C4 | C5 | H14 | 60.9° | 180.0° |
| C6 | C4 | C5 | H15 | 179.0° | 59.9° |
| C4 | C6 | H16 | H17 | 120.0° | 120.0° |
| C4 | C6 | H16 | H18 | 120.0° | 120.0° |
| C4 | C6 | H17 | H18 | 120.0° | 120.0° |
| O2 | C15 | C16 | C17 | 179.6° | 180.0° |
| O2 | C15 | C16 | H23 | 0.5° | 0.1° |
| O2 | C15 | C14 | H25 | 1.1° | 0.2° |
| C2 | C3 | C | N5 | 177.1° | 180.0° |
| C2 | C3 | C | N | 0.1° | 0.3° |
| C3 | C2 | N1 | C1 | 1.3° | 0.1° |
| C3 | C2 | N3 | H11 | 75.5° | 0.1° |
| C3 | C | N5 | N | 177.1° | 179.7° |
| C3 | C | N5 | C11 | 166.0° | 174.7° |
| C | C3 | C2 | N1 | 0.2° | 0.3° |
| C3 | C | N | C1 | 1.8° | 0.0° |
| C3 | C | N5 | H19 | 72.2° | 5.2° |
| C15 | C16 | C17 | C12 | 0.6° | 0.0° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | H22 | 179.4° | 180.0° |
| C16 | C15 | O2 | H24 | 0.4° | 90.0° |
| C16 | C15 | C14 | H25 | 179.3° | 179.8° |
| C | N5 | C11 | H19 | 121.8° | 179.9° |
| C | N5 | C11 | C12 | 98.8° | 180.0° |
| N5 | C | N | C1 | 175.3° | 179.7° |
| C | N5 | C11 | H20 | 142.0° | 60.0° |
| C | N5 | C11 | H21 | 20.3° | 59.9° |
| C11 | N5 | C | N | 11.1° | 5.6° |
| N5 | C11 | C12 | H20 | 119.1° | 120.0° |
| N5 | C11 | C12 | H21 | 119.1° | 120.1° |
| N5 | C11 | C12 | C17 | 117.4° | 89.9° |
| N5 | C11 | H20 | H21 | 122.5° | 120.0° |
| C2 | N1 | C1 | N | 3.1° | 0.2° |
| C2 | N1 | C1 | N4 | 177.6° | 180.0° |
| N1 | C2 | N3 | H11 | 107.3° | 180.0° |
| C | N | C1 | N1 | 3.3° | 0.2° |
| C | N | C1 | N4 | 177.2° | 180.0° |
| N | C | N5 | H19 | 110.7° | 174.5° |
| C11 | C12 | C17 | C16 | 179.1° | 180.0° |
| C12 | C11 | N5 | H19 | 23.0° | 0.1° |
| C12 | C11 | H20 | H21 | 122.5° | 120.0° |
| C11 | C12 | C17 | H22 | 0.9° | 0.0° |
| C11 | C12 | C13 | H26 | 0.2° | 0.2° |
| C12 | C17 | C16 | H22 | 180.0° | 180.0° |
| C17 | C12 | C11 | H20 | 123.5° | 30.1° |
| C17 | C12 | C11 | H21 | 1.7° | 150.0° |
| C12 | C17 | C16 | H23 | 179.4° | 180.0° |
| C17 | C12 | C13 | H26 | 179.9° | 180.0° |
| N1 | C1 | N | N4 | 179.4° | 179.8° |
| N1 | C1 | N4 | C7 | 11.3° | 179.8° |
| N1 | C1 | N4 | H10 | 111.0° | 0.2° |
| N | C1 | N4 | C7 | 169.3° | 0.0° |
| N | C1 | N4 | H10 | 68.4° | 180.0° |
| C1 | N4 | C7 | H10 | 122.3° | 180.0° |
| C1 | N4 | C7 | C8 | 19.8° | 85.0° |
| C1 | N4 | C7 | C9 | 107.5° | 155.0° |
| C1 | N4 | C7 | H6 | 137.5° | 35.0° |
| N4 | C7 | C8 | C9 | 129.1° | 120.0° |
| N4 | C7 | C8 | H6 | 118.0° | 120.0° |
| N4 | C7 | C8 | O1 | 109.7° | 65.0° |
| N4 | C7 | C9 | H6 | 115.4° | 120.0° |
| N4 | C7 | C9 | C10 | 54.6° | 65.0° |
| N4 | C7 | C9 | H4 | 174.9° | 55.1° |
| N4 | C7 | C9 | H5 | 65.6° | 175.0° |
| N4 | C7 | C8 | H7 | 9.2° | 174.9° |
| N4 | C7 | C8 | H8 | 131.4° | 55.0° |
| C7 | C8 | O1 | H7 | 118.9° | 120.0° |
| C7 | C8 | O1 | H8 | 118.9° | 120.0° |
| C8 | C7 | C9 | H6 | 112.8° | 120.0° |
| C8 | C7 | C9 | C10 | 173.5° | 175.0° |
| C8 | C7 | C9 | H4 | 53.2° | 65.0° |
| C8 | C7 | C9 | H5 | 66.3° | 55.0° |
| C7 | C8 | H7 | H8 | 123.0° | 119.9° |
| C7 | C8 | O1 | H9 | 180.0° | 180.0° |
| C8 | C7 | N4 | H10 | 142.1° | 95.0° |
| O1 | C8 | C7 | C9 | 121.2° | 55.0° |
| O1 | C8 | C7 | H6 | 8.3° | 175.0° |
| O1 | C8 | H7 | H8 | 123.1° | 120.1° |
| C7 | C9 | C10 | H4 | 120.2° | 120.0° |
| C7 | C9 | C10 | H5 | 120.2° | 120.0° |
| C7 | C9 | C10 | H1 | 180.0° | 180.0° |
| C7 | C9 | C10 | H2 | 60.0° | 60.0° |
| C7 | C9 | C10 | H3 | 60.0° | 60.0° |
| C7 | C9 | H4 | H5 | 119.3° | 120.0° |
| C9 | C7 | C8 | H7 | 119.8° | 65.1° |
| C9 | C7 | C8 | H8 | 2.3° | 175.0° |
| C9 | C7 | N4 | H10 | 14.8° | 25.0° |
| C9 | C10 | H1 | H2 | 120.0° | 120.0° |
| C9 | C10 | H1 | H3 | 120.0° | 120.1° |
| C9 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C9 | H4 | H5 | 119.3° | 120.0° |
| C10 | C9 | C7 | H6 | 60.7° | 55.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C9 | H4 | 59.8° | 60.0° |
| H1 | C10 | C9 | H5 | 59.8° | 60.0° |
| H2 | C10 | C9 | H4 | 179.8° | 60.0° |
| H2 | C10 | C9 | H5 | 60.2° | 180.0° |
| H3 | C10 | C9 | H4 | 60.2° | 180.0° |
| H3 | C10 | C9 | H5 | 179.8° | 60.0° |
| H4 | C9 | C7 | H6 | 59.5° | 175.0° |
| H5 | C9 | C7 | H6 | 179.1° | 65.0° |
| H6 | C7 | C8 | H7 | 127.3° | 54.9° |
| H6 | C7 | C8 | H8 | 110.6° | 65.0° |
| H6 | C7 | N4 | H10 | 100.3° | 145.0° |
| H7 | C8 | O1 | H9 | 61.1° | 59.9° |
| H8 | C8 | O1 | H9 | 61.0° | 60.1° |
| H11 | N3 | C4 | H12 | 134.5° | 145.0° |
| H12 | C4 | C5 | H13 | 59.6° | 60.0° |
| H12 | C4 | C5 | H14 | 179.6° | 59.9° |
| H12 | C4 | C5 | H15 | 60.4° | 180.0° |
| H12 | C4 | C6 | H16 | 62.4° | 60.0° |
| H12 | C4 | C6 | H17 | 57.6° | 60.0° |
| H12 | C4 | C6 | H18 | 177.6° | 180.0° |
| H13 | C5 | H14 | H15 | 120.0° | 119.9° |
| H16 | C6 | H17 | H18 | 120.0° | 120.1° |
| H19 | N5 | C11 | H20 | 96.2° | 120.1° |
| H19 | N5 | C11 | H21 | 142.1° | 120.0° |
| H22 | C17 | C16 | H23 | 0.6° | 0.0° |
| H25 | C14 | C13 | H26 | 0.7° | 0.4° |
