KA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | O31 | sing | 1.43Å | 1.42Å | |
| C30 | C29 | sing | 1.53Å | 1.50Å | |
| C29 | O28 | sing | 1.43Å | 1.42Å | |
| O28 | C27 | sing | 1.36Å | 1.39Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C27 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| O7 | S5 | doub | 1.42Å | 1.45Å | |
| N24 | C25 | doub | 1.34Å | 1.37Å | Aromatic |
| N24 | C23 | sing | 1.31Å | 1.33Å | Aromatic |
| C25 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C8 | S5 | sing | 1.76Å | 1.78Å | |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| S5 | C2 | sing | 1.81Å | 1.83Å | |
| S5 | O6 | doub | 1.42Å | 1.44Å | |
| C23 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.44Å | Aromatic |
| N22 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.36Å | |
| N12 | C13 | sing | 1.40Å | 1.40Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C16 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.73Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.38Å | Aromatic |
| S17 | C18 | sing | 1.71Å | 1.72Å | Aromatic |
| N19 | C18 | doub | 1.28Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| O31 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | C29 | 107.8° | 109.4° |
| O31 | C30 | H20 | 109.9° | 109.5° |
| O31 | C30 | H21 | 109.9° | 109.5° |
| C30 | O31 | H22 | 109.5° | 114.0° |
| C30 | C29 | O28 | 107.4° | 109.5° |
| C30 | C29 | H18 | 110.0° | 109.4° |
| C30 | C29 | H19 | 110.0° | 109.5° |
| C29 | C30 | H20 | 109.9° | 109.5° |
| C29 | C30 | H21 | 109.9° | 109.5° |
| C29 | O28 | C27 | 121.7° | 117.0° |
| O28 | C29 | H18 | 110.0° | 109.6° |
| O28 | C29 | H19 | 110.0° | 109.5° |
| O28 | C27 | C26 | 122.5° | 119.6° |
| O28 | C27 | C8 | 118.5° | 119.7° |
| C27 | C26 | C25 | 121.2° | 119.5° |
| C26 | C27 | C8 | 119.0° | 120.8° |
| C27 | C26 | H17 | 119.4° | 120.3° |
| C26 | C25 | N24 | 118.3° | 121.9° |
| C26 | C25 | C10 | 119.1° | 119.3° |
| C25 | C26 | H17 | 119.4° | 120.2° |
| C27 | C8 | S5 | 122.7° | 119.6° |
| C27 | C8 | C9 | 121.9° | 120.9° |
| O7 | S5 | C8 | 107.2° | 104.3° |
| O7 | S5 | C2 | 109.8° | 110.5° |
| O7 | S5 | O6 | 118.7° | 121.0° |
| C25 | N24 | C23 | 115.5° | 120.4° |
| N24 | C25 | C10 | 122.6° | 118.8° |
| N24 | C23 | N22 | 128.2° | 123.0° |
| N24 | C23 | H16 | 115.9° | 118.5° |
| C25 | C10 | C9 | 118.8° | 119.9° |
| C25 | C10 | C11 | 115.2° | 118.1° |
| C1 | C2 | S5 | 110.3° | 109.4° |
| C1 | C2 | C4 | 108.8° | 109.5° |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| S5 | C8 | C9 | 115.3° | 119.5° |
| C8 | S5 | C2 | 108.7° | 104.5° |
| C8 | S5 | O6 | 103.8° | 104.3° |
| C8 | C9 | C10 | 120.0° | 119.7° |
| C8 | C9 | H10 | 120.0° | 120.2° |
| C2 | S5 | O6 | 108.2° | 110.6° |
| S5 | C2 | C4 | 107.8° | 109.5° |
| S5 | C2 | C3 | 111.5° | 109.4° |
| C23 | N22 | C11 | 117.1° | 121.5° |
| N22 | C23 | H16 | 115.9° | 118.5° |
| C4 | C2 | C3 | 110.0° | 109.5° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.4° | 109.5° |
| C2 | C4 | H9 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C9 | C10 | C11 | 126.0° | 122.0° |
| C10 | C9 | H10 | 120.0° | 120.1° |
| C10 | C11 | N22 | 121.3° | 118.2° |
| C10 | C11 | N12 | 118.9° | 120.9° |
| N22 | C11 | N12 | 119.8° | 120.9° |
| C11 | N12 | C13 | 125.3° | 120.0° |
| C11 | N12 | H11 | 117.4° | 120.0° |
| N12 | C13 | C14 | 120.1° | 119.8° |
| N12 | C13 | C21 | 118.3° | 119.8° |
| C13 | N12 | H11 | 117.3° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | C21 | 121.7° | 120.5° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C14 | C15 | C16 | 118.0° | 120.2° |
| C15 | C14 | H12 | 120.0° | 120.0° |
| C14 | C15 | H13 | 121.0° | 119.9° |
| C13 | C21 | C20 | 119.3° | 120.2° |
| C13 | C21 | H15 | 120.3° | 119.9° |
| C15 | C16 | C20 | 123.3° | 120.4° |
| C15 | C16 | S17 | 127.0° | 131.6° |
| C16 | C15 | H13 | 121.0° | 119.9° |
| C21 | C20 | C16 | 117.7° | 118.6° |
| C21 | C20 | N19 | 128.2° | 129.6° |
| C20 | C21 | H15 | 120.3° | 119.9° |
| C20 | C16 | S17 | 109.7° | 108.0° |
| C16 | C20 | N19 | 114.1° | 111.8° |
| C16 | S17 | C18 | 88.6° | 90.8° |
| C20 | N19 | C18 | 111.0° | 117.8° |
| S17 | C18 | N19 | 116.6° | 111.5° |
| S17 | C18 | H14 | 121.7° | 124.2° |
| N19 | C18 | H14 | 121.7° | 124.3° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.4° | 109.4° |
| H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | C29 | H20 | 119.7° | 120.0° |
| O31 | C30 | C29 | H21 | 119.7° | 120.0° |
| O31 | C30 | C29 | O28 | 55.7° | 65.0° |
| O31 | C30 | C29 | H18 | 175.4° | 55.1° |
| O31 | C30 | C29 | H19 | 64.0° | 175.0° |
| O31 | C30 | H20 | H21 | 120.8° | 120.0° |
| C30 | C29 | O28 | H18 | 119.7° | 120.0° |
| C30 | C29 | O28 | H19 | 119.7° | 120.0° |
| C30 | C29 | O28 | C27 | 134.6° | 180.0° |
| C30 | C29 | H18 | H19 | 120.9° | 119.9° |
| C29 | C30 | H20 | H21 | 120.8° | 120.0° |
| C29 | C30 | O31 | H22 | 180.0° | 179.9° |
| C29 | O28 | C27 | C26 | 25.2° | 0.0° |
| C29 | O28 | C27 | C8 | 155.1° | 179.5° |
| O28 | C29 | H18 | H19 | 120.9° | 120.0° |
| O28 | C29 | C30 | H20 | 64.0° | 175.0° |
| O28 | C29 | C30 | H21 | 175.5° | 55.0° |
| O28 | C27 | C26 | C8 | 179.7° | 179.6° |
| O28 | C27 | C26 | C25 | 177.8° | 180.0° |
| O28 | C27 | C8 | S5 | 2.8° | 0.2° |
| O28 | C27 | C8 | C9 | 179.2° | 180.0° |
| O28 | C27 | C26 | H17 | 2.2° | 0.5° |
| C27 | O28 | C29 | H18 | 14.9° | 60.0° |
| C27 | O28 | C29 | H19 | 105.7° | 60.0° |
| C27 | C26 | C25 | H17 | 180.0° | 179.5° |
| C27 | C26 | C25 | N24 | 178.9° | 179.7° |
| C27 | C26 | C25 | C10 | 2.3° | 0.2° |
| C26 | C27 | C8 | S5 | 177.5° | 179.7° |
| C26 | C27 | C8 | C9 | 1.1° | 0.5° |
| C25 | C26 | C27 | C8 | 2.5° | 0.5° |
| C26 | C25 | N24 | C10 | 178.8° | 180.0° |
| C26 | C25 | N24 | C23 | 177.1° | 180.0° |
| C26 | C25 | C10 | C9 | 0.6° | 0.0° |
| C26 | C25 | C10 | C11 | 178.7° | 180.0° |
| C27 | C8 | S5 | O7 | 28.4° | 11.4° |
| C27 | C8 | S5 | C9 | 176.7° | 179.8° |
| C27 | C8 | S5 | C2 | 90.2° | 104.7° |
| C27 | C8 | S5 | O6 | 154.8° | 139.2° |
| C27 | C8 | C9 | C10 | 0.5° | 0.2° |
| C27 | C8 | C9 | H10 | 179.5° | 179.8° |
| C8 | C27 | C26 | H17 | 177.5° | 180.0° |
| O7 | S5 | C2 | C1 | 55.0° | 51.5° |
| O7 | S5 | C8 | C2 | 118.5° | 116.1° |
| O7 | S5 | C8 | O6 | 126.4° | 127.8° |
| O7 | S5 | C8 | C9 | 148.3° | 168.4° |
| O7 | S5 | C2 | O6 | 131.0° | 136.7° |
| O7 | S5 | C2 | C4 | 63.7° | 68.5° |
| O7 | S5 | C2 | C3 | 175.4° | 171.5° |
| C25 | N24 | C23 | N22 | 2.0° | 0.1° |
| N24 | C25 | C10 | C9 | 179.4° | 180.0° |
| N24 | C25 | C10 | C11 | 0.1° | 0.0° |
| C25 | N24 | C23 | H16 | 178.0° | 179.9° |
| N24 | C25 | C26 | H17 | 1.1° | 0.3° |
| C23 | N24 | C25 | C10 | 1.7° | 0.1° |
| N24 | C23 | N22 | H16 | 180.0° | 179.9° |
| N24 | C23 | N22 | C11 | 0.4° | 0.1° |
| C25 | C10 | C9 | C8 | 0.7° | 0.0° |
| C25 | C10 | C9 | C11 | 179.2° | 180.0° |
| C25 | C10 | C11 | N22 | 1.6° | 0.0° |
| C25 | C10 | C11 | N12 | 178.4° | 180.0° |
| C25 | C10 | C9 | H10 | 179.3° | 179.9° |
| C10 | C25 | C26 | H17 | 177.7° | 179.7° |
| C1 | C2 | S5 | C8 | 61.9° | 60.1° |
| C1 | C2 | S5 | C4 | 118.8° | 120.0° |
| C1 | C2 | S5 | C3 | 120.4° | 120.0° |
| C1 | C2 | S5 | O6 | 174.0° | 171.8° |
| C1 | C2 | C4 | C3 | 118.5° | 120.1° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 59.9° |
| C1 | C2 | C4 | H7 | 180.0° | 60.0° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C8 | S5 | C2 | O6 | 112.1° | 111.6° |
| C8 | S5 | C2 | C4 | 179.4° | 179.8° |
| C8 | S5 | C2 | C3 | 58.5° | 59.8° |
| S5 | C8 | C9 | C10 | 176.2° | 180.0° |
| S5 | C8 | C9 | H10 | 3.8° | 0.0° |
| C9 | C8 | S5 | C2 | 93.2° | 75.5° |
| C9 | C8 | S5 | O6 | 21.8° | 40.6° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| S5 | C2 | C4 | C3 | 121.8° | 119.9° |
| S5 | C2 | C1 | H1 | 180.0° | 175.3° |
| S5 | C2 | C1 | H2 | 60.0° | 64.7° |
| S5 | C2 | C1 | H3 | 60.0° | 55.3° |
| S5 | C2 | C3 | H4 | 58.4° | 180.0° |
| S5 | C2 | C3 | H5 | 178.4° | 60.1° |
| S5 | C2 | C3 | H6 | 61.6° | 60.0° |
| S5 | C2 | C4 | H7 | 60.3° | 60.0° |
| S5 | C2 | C4 | H8 | 59.7° | 60.0° |
| S5 | C2 | C4 | H9 | 179.7° | 180.0° |
| O6 | S5 | C2 | C4 | 67.3° | 68.2° |
| O6 | S5 | C2 | C3 | 53.6° | 51.8° |
| C23 | N22 | C11 | C10 | 1.5° | 0.0° |
| C23 | N22 | C11 | N12 | 178.4° | 180.0° |
| C4 | C2 | C1 | H1 | 61.9° | 55.3° |
| C4 | C2 | C1 | H2 | 58.1° | 175.3° |
| C4 | C2 | C1 | H3 | 178.2° | 64.7° |
| C4 | C2 | C3 | H4 | 61.2° | 60.0° |
| C4 | C2 | C3 | H5 | 58.9° | 59.9° |
| C4 | C2 | C3 | H6 | 178.8° | 180.0° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 119.9° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 57.7° | 64.8° |
| C3 | C2 | C1 | H2 | 177.7° | 55.2° |
| C3 | C2 | C1 | H3 | 62.3° | 175.2° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C3 | C2 | C4 | H7 | 61.5° | 180.0° |
| C3 | C2 | C4 | H8 | 178.5° | 60.0° |
| C3 | C2 | C4 | H9 | 58.5° | 60.1° |
| C9 | C10 | C11 | N22 | 177.7° | 180.0° |
| C9 | C10 | C11 | N12 | 2.4° | 0.0° |
| C10 | C11 | N22 | N12 | 179.9° | 180.0° |
| C10 | C11 | N12 | C13 | 173.7° | 174.1° |
| C11 | C10 | C9 | H10 | 0.1° | 0.0° |
| C10 | C11 | N12 | H11 | 6.3° | 5.9° |
| N22 | C11 | N12 | C13 | 6.2° | 5.9° |
| N22 | C11 | N12 | H11 | 173.8° | 174.1° |
| C11 | N22 | C23 | H16 | 179.6° | 180.0° |
| C11 | N12 | C13 | H11 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 60.8° | 35.6° |
| C11 | N12 | C13 | C21 | 117.0° | 144.7° |
| N12 | C13 | C14 | C21 | 177.8° | 179.7° |
| N12 | C13 | C14 | C15 | 176.5° | 180.0° |
| N12 | C13 | C21 | C20 | 177.9° | 179.8° |
| N12 | C13 | C14 | H12 | 3.5° | 0.1° |
| N12 | C13 | C21 | H15 | 2.1° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C14 | C13 | C21 | C20 | 0.1° | 0.5° |
| C14 | C13 | N12 | H11 | 119.2° | 144.4° |
| C13 | C14 | C15 | H13 | 178.8° | 180.0° |
| C14 | C13 | C21 | H15 | 179.9° | 179.7° |
| C15 | C14 | C13 | C21 | 1.3° | 0.3° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C20 | 0.4° | 0.1° |
| C14 | C15 | C16 | S17 | 179.2° | 180.0° |
| C13 | C21 | C20 | H15 | 180.0° | 179.8° |
| C13 | C21 | C20 | C16 | 1.6° | 0.5° |
| C13 | C21 | C20 | N19 | 178.3° | 179.8° |
| C21 | C13 | N12 | H11 | 63.0° | 35.3° |
| C21 | C13 | C14 | H12 | 178.7° | 179.8° |
| C15 | C16 | C20 | C21 | 1.7° | 0.3° |
| C15 | C16 | C20 | S17 | 179.0° | 179.9° |
| C15 | C16 | C20 | N19 | 179.0° | 179.9° |
| C15 | C16 | S17 | C18 | 178.8° | 179.9° |
| C16 | C15 | C14 | H12 | 178.9° | 180.0° |
| C21 | C20 | C16 | N19 | 177.2° | 179.8° |
| C21 | C20 | C16 | S17 | 179.2° | 179.8° |
| C21 | C20 | N19 | C18 | 177.3° | 179.8° |
| C20 | C16 | S17 | C18 | 2.2° | 0.0° |
| C16 | C20 | N19 | C18 | 0.5° | 0.0° |
| C20 | C16 | C15 | H13 | 179.6° | 180.0° |
| C16 | C20 | C21 | H15 | 178.4° | 179.8° |
| S17 | C16 | C20 | N19 | 2.0° | 0.0° |
| C16 | S17 | C18 | N19 | 2.1° | 0.0° |
| S17 | C16 | C15 | H13 | 0.8° | 0.1° |
| C16 | S17 | C18 | H14 | 177.9° | 180.0° |
| C20 | N19 | C18 | S17 | 1.4° | 0.0° |
| C20 | N19 | C18 | H14 | 178.6° | 180.0° |
| N19 | C20 | C21 | H15 | 1.6° | 0.0° |
| S17 | C18 | N19 | H14 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| H12 | C14 | C15 | H13 | 1.1° | 0.1° |
| H18 | C29 | C30 | H20 | 55.7° | 64.9° |
| H18 | C29 | C30 | H21 | 64.8° | 175.1° |
| H19 | C29 | C30 | H20 | 176.3° | 55.0° |
| H19 | C29 | C30 | H21 | 55.8° | 65.0° |
| H20 | C30 | O31 | H22 | 60.3° | 60.0° |
| H21 | C30 | O31 | H22 | 60.3° | 60.1° |
