K4B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.54Å | 1.52Å | |
| C10 | N | sing | 1.47Å | 1.46Å | |
| C9 | N1 | sing | 1.49Å | 1.48Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| N | C | sing | 1.35Å | 1.31Å | |
| N | C1 | sing | 1.47Å | 1.43Å | |
| O | C | doub | 1.22Å | 1.19Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C | C11 | sing | 1.48Å | 1.55Å | |
| N1 | C1 | sing | 1.49Å | 1.50Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.69Å | |
| N2 | S | sing | 1.66Å | 1.57Å | |
| O2 | S | doub | 1.42Å | 1.45Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N | 95.8° | 105.8° |
| C10 | C9 | N1 | 104.3° | 103.4° |
| C9 | C10 | H14 | 112.8° | 110.2° |
| C9 | C10 | H15 | 112.8° | 110.2° |
| C10 | C9 | H16 | 110.8° | 110.7° |
| C10 | C9 | H17 | 110.8° | 110.7° |
| C10 | N | C | 124.4° | 126.5° |
| C10 | N | C1 | 107.4° | 107.0° |
| N | C10 | H14 | 112.8° | 110.2° |
| N | C10 | H15 | 112.8° | 110.2° |
| C9 | N1 | C1 | 107.0° | 102.8° |
| C9 | N1 | C2 | 112.0° | 111.0° |
| N1 | C9 | H16 | 110.7° | 110.6° |
| N1 | C9 | H17 | 110.8° | 110.6° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H5 | 120.3° | 120.0° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H7 | 119.6° | 120.0° |
| C | N | C1 | 125.7° | 126.5° |
| N | C | O | 111.7° | 119.9° |
| N | C | C11 | 131.0° | 120.0° |
| N | C1 | N1 | 100.2° | 105.5° |
| N | C1 | H1 | 111.8° | 110.2° |
| N | C1 | H2 | 111.7° | 110.3° |
| O | C | C11 | 116.8° | 120.1° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C4 | C3 | C8 | 120.5° | 120.0° |
| C3 | C4 | H5 | 120.4° | 120.0° |
| C | C11 | C16 | 120.1° | 120.1° |
| C | C11 | C12 | 121.9° | 120.2° |
| C1 | N1 | C2 | 110.7° | 111.1° |
| N1 | C1 | H1 | 111.7° | 110.3° |
| N1 | C1 | H2 | 111.7° | 110.2° |
| N1 | C2 | C3 | 110.2° | 109.5° |
| N1 | C2 | H3 | 109.3° | 109.5° |
| N1 | C2 | H4 | 109.3° | 109.5° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C7 | C6 | H7 | 119.6° | 120.0° |
| C6 | C7 | H20 | 120.4° | 120.0° |
| C2 | C3 | C8 | 119.3° | 120.0° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.4° |
| C3 | C8 | C7 | 120.3° | 120.0° |
| C3 | C8 | H19 | 119.9° | 120.0° |
| C16 | C11 | C12 | 117.6° | 119.7° |
| C11 | C16 | C15 | 121.1° | 119.8° |
| C11 | C16 | H13 | 119.4° | 120.1° |
| C11 | C12 | C13 | 120.5° | 119.8° |
| C11 | C12 | H11 | 119.8° | 120.1° |
| C7 | C8 | H19 | 119.9° | 119.9° |
| C8 | C7 | H20 | 120.4° | 120.0° |
| C16 | C15 | C14 | 122.5° | 120.2° |
| C16 | C15 | H12 | 118.7° | 119.9° |
| C15 | C16 | H13 | 119.5° | 120.1° |
| C12 | C13 | C14 | 124.1° | 120.2° |
| C12 | C13 | H10 | 118.0° | 119.9° |
| C13 | C12 | H11 | 119.7° | 120.1° |
| C15 | C14 | C13 | 113.8° | 120.3° |
| C15 | C14 | S | 122.1° | 119.9° |
| C14 | C15 | H12 | 118.7° | 119.9° |
| C13 | C14 | S | 123.8° | 119.8° |
| C14 | C13 | H10 | 118.0° | 120.0° |
| C14 | S | N2 | 110.5° | 107.2° |
| C14 | S | O2 | 105.2° | 106.4° |
| C14 | S | O1 | 105.7° | 106.4° |
| N2 | S | O2 | 110.8° | 106.4° |
| N2 | S | O1 | 109.8° | 106.4° |
| S | N2 | H8 | 109.5° | 120.1° |
| S | N2 | H9 | 109.5° | 120.0° |
| O2 | S | O1 | 114.5° | 123.2° |
| H1 | C1 | H2 | 109.5° | 110.2° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H8 | N2 | H9 | 109.5° | 119.9° |
| H14 | C10 | H15 | 109.5° | 110.2° |
| H16 | C9 | H17 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N | H14 | 117.7° | 119.1° |
| C9 | C10 | N | H15 | 117.7° | 119.1° |
| C10 | C9 | N1 | H16 | 119.2° | 118.6° |
| C10 | C9 | N1 | H17 | 119.2° | 118.5° |
| C9 | C10 | N | C | 111.5° | 178.9° |
| C9 | C10 | N | C1 | 51.2° | 1.0° |
| C10 | C9 | N1 | C1 | 15.8° | 37.0° |
| C10 | C9 | N1 | C2 | 137.3° | 155.8° |
| C9 | C10 | H14 | H15 | 126.4° | 121.9° |
| C10 | C9 | H16 | H17 | 122.4° | 123.0° |
| N | C10 | C9 | N1 | 38.4° | 22.5° |
| C10 | N | C | C1 | 159.6° | 180.0° |
| C10 | N | C | O | 55.3° | 174.9° |
| C10 | N | C | C11 | 133.4° | 5.1° |
| C10 | N | C1 | N1 | 42.3° | 24.5° |
| C10 | N | C1 | H1 | 160.8° | 94.5° |
| C10 | N | C1 | H2 | 76.2° | 143.5° |
| N | C10 | H14 | H15 | 126.4° | 121.8° |
| N | C10 | C9 | H16 | 157.6° | 141.0° |
| N | C10 | C9 | H17 | 80.7° | 96.0° |
| C9 | N1 | C1 | N | 14.5° | 38.6° |
| C9 | N1 | C1 | C2 | 122.4° | 118.8° |
| C9 | N1 | C2 | C3 | 73.9° | 170.0° |
| C9 | N1 | C1 | H1 | 133.1° | 80.4° |
| C9 | N1 | C1 | H2 | 103.9° | 157.7° |
| C9 | N1 | C2 | H3 | 46.2° | 70.0° |
| C9 | N1 | C2 | H4 | 165.9° | 50.0° |
| N1 | C9 | C10 | H14 | 156.1° | 96.6° |
| N1 | C9 | C10 | H15 | 79.2° | 141.5° |
| N1 | C9 | H16 | H17 | 122.4° | 122.9° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.3° |
| C4 | C5 | C6 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.2° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H20 | 179.8° | 179.9° |
| N | C | O | C11 | 172.7° | 180.0° |
| C | N | C1 | N1 | 120.1° | 155.5° |
| N | C | C11 | C16 | 0.3° | 172.3° |
| N | C | C11 | C12 | 172.6° | 8.0° |
| C | N | C1 | H1 | 1.6° | 85.5° |
| C | N | C1 | H2 | 121.4° | 36.4° |
| C | N | C10 | H14 | 6.2° | 59.8° |
| C | N | C10 | H15 | 130.8° | 62.0° |
| C1 | N | C | O | 104.2° | 5.1° |
| C1 | N | C | C11 | 67.1° | 174.9° |
| N | C1 | N1 | H1 | 118.5° | 119.0° |
| N | C1 | N1 | H2 | 118.5° | 119.1° |
| N | C1 | N1 | C2 | 107.8° | 157.4° |
| N | C1 | H1 | H2 | 124.3° | 122.0° |
| C1 | N | C10 | H14 | 168.9° | 120.1° |
| C1 | N | C10 | H15 | 66.5° | 118.1° |
| O | C | C11 | C16 | 171.2° | 7.7° |
| O | C | C11 | C12 | 1.6° | 172.0° |
| C4 | C3 | C2 | N1 | 92.6° | 89.7° |
| C4 | C3 | C2 | C8 | 179.1° | 179.7° |
| C4 | C3 | C8 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | H3 | 27.5° | 30.3° |
| C4 | C3 | C2 | H4 | 147.3° | 150.3° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C4 | C3 | C8 | H19 | 179.9° | 179.7° |
| C | C11 | C16 | C12 | 173.2° | 179.7° |
| C | C11 | C16 | C15 | 177.6° | 180.0° |
| C | C11 | C12 | C13 | 176.2° | 180.0° |
| C | C11 | C12 | H11 | 3.8° | 0.1° |
| C | C11 | C16 | H13 | 2.4° | 0.0° |
| C1 | N1 | C2 | C3 | 166.7° | 76.2° |
| N1 | C1 | H1 | H2 | 124.3° | 121.9° |
| C1 | N1 | C2 | H3 | 73.2° | 43.8° |
| C1 | N1 | C2 | H4 | 46.6° | 163.8° |
| C1 | N1 | C9 | H16 | 135.0° | 155.5° |
| C1 | N1 | C9 | H17 | 103.4° | 81.5° |
| N1 | C2 | C3 | H3 | 120.1° | 120.0° |
| N1 | C2 | C3 | H4 | 120.1° | 120.0° |
| N1 | C2 | C3 | C8 | 88.3° | 90.0° |
| C2 | N1 | C1 | H1 | 10.7° | 38.4° |
| C2 | N1 | C1 | H2 | 133.7° | 83.5° |
| N1 | C2 | H3 | H4 | 119.7° | 120.0° |
| C2 | N1 | C9 | H16 | 103.5° | 85.6° |
| C2 | N1 | C9 | H17 | 18.2° | 37.3° |
| C6 | C7 | C8 | C3 | 0.2° | 0.5° |
| C6 | C7 | C8 | H20 | 180.0° | 179.8° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | H19 | 179.8° | 179.7° |
| C2 | C3 | C8 | C7 | 179.2° | 179.8° |
| C3 | C2 | H3 | H4 | 119.7° | 120.0° |
| C2 | C3 | C4 | H5 | 0.9° | 0.0° |
| C2 | C3 | C8 | H19 | 0.8° | 0.0° |
| C3 | C8 | C7 | H19 | 180.0° | 179.8° |
| C8 | C3 | C2 | H3 | 151.6° | 150.0° |
| C8 | C3 | C2 | H4 | 31.8° | 30.0° |
| C8 | C3 | C4 | H5 | 180.0° | 179.7° |
| C3 | C8 | C7 | H20 | 179.8° | 179.7° |
| C11 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | C11 | C12 | C13 | 3.2° | 0.3° |
| C11 | C16 | C15 | C14 | 0.5° | 0.1° |
| C16 | C11 | C12 | H11 | 176.8° | 179.8° |
| C11 | C16 | C15 | H12 | 179.5° | 180.0° |
| C12 | C11 | C16 | C15 | 4.4° | 0.3° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.2° | 0.1° |
| C11 | C12 | C13 | H10 | 177.8° | 180.0° |
| C12 | C11 | C16 | H13 | 175.6° | 179.7° |
| C8 | C7 | C6 | H7 | 179.8° | 179.8° |
| C16 | C15 | C14 | H12 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 4.5° | 0.2° |
| C16 | C15 | C14 | S | 178.8° | 179.9° |
| C12 | C13 | C14 | C15 | 5.8° | 0.2° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C12 | C13 | C14 | S | 180.0° | 179.9° |
| C15 | C14 | C13 | S | 174.3° | 179.8° |
| C15 | C14 | S | N2 | 48.2° | 90.3° |
| C15 | C14 | S | O2 | 167.9° | 23.3° |
| C15 | C14 | S | O1 | 70.6° | 156.2° |
| C15 | C14 | C13 | H10 | 174.2° | 179.7° |
| C14 | C15 | C16 | H13 | 179.5° | 180.0° |
| C13 | C14 | S | N2 | 138.0° | 90.0° |
| C13 | C14 | S | O2 | 18.3° | 156.5° |
| C13 | C14 | S | O1 | 103.2° | 23.6° |
| C14 | C13 | C12 | H11 | 177.8° | 179.9° |
| C13 | C14 | C15 | H12 | 175.5° | 179.7° |
| C14 | S | N2 | O2 | 116.2° | 113.5° |
| C14 | S | N2 | O1 | 116.3° | 113.6° |
| C14 | S | O2 | O1 | 115.6° | 123.0° |
| C14 | S | N2 | H8 | 180.0° | 179.9° |
| C14 | S | N2 | H9 | 60.0° | 0.0° |
| S | C14 | C13 | H10 | 0.1° | 0.0° |
| S | C14 | C15 | H12 | 1.2° | 0.1° |
| N2 | S | O2 | O1 | 124.9° | 122.9° |
| S | N2 | H8 | H9 | 120.0° | 179.9° |
| O2 | S | N2 | H8 | 63.8° | 66.4° |
| O2 | S | N2 | H9 | 56.2° | 113.5° |
| O1 | S | N2 | H8 | 63.7° | 66.5° |
| O1 | S | N2 | H9 | 176.3° | 113.6° |
| H5 | C4 | C5 | H6 | 0.0° | 0.0° |
| H6 | C5 | C6 | H7 | 0.1° | 0.0° |
| H7 | C6 | C7 | H20 | 0.2° | 0.0° |
| H10 | C13 | C12 | H11 | 2.2° | 0.1° |
| H12 | C15 | C16 | H13 | 0.5° | 0.1° |
| H14 | C10 | C9 | H16 | 84.8° | 21.9° |
| H14 | C10 | C9 | H17 | 36.9° | 144.9° |
| H15 | C10 | C9 | H16 | 39.9° | 100.0° |
| H15 | C10 | C9 | H17 | 161.6° | 23.1° |
| H19 | C8 | C7 | H20 | 0.2° | 0.1° |
