KLP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| O28 | C27 | sing | 1.36Å | 1.37Å | |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| C27 | C26 | doub | 1.39Å | 1.39Å | |
| C27 | C6 | sing | 1.40Å | 1.41Å | |
| N5 | S2 | sing | 1.66Å | 1.66Å | |
| N5 | C6 | sing | 1.40Å | 1.41Å | |
| C26 | C25 | sing | 1.38Å | 1.40Å | |
| S2 | O3 | doub | 1.42Å | 1.42Å | |
| S2 | C1 | sing | 1.81Å | 1.81Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | |
| C25 | C11 | doub | 1.48Å | 1.46Å | |
| C25 | C8 | sing | 1.42Å | 1.40Å | |
| C7 | C8 | sing | 1.40Å | 1.38Å | |
| N12 | C11 | sing | 1.32Å | 1.35Å | |
| N12 | N13 | doub | 1.28Å | 1.39Å | |
| C11 | C10 | sing | 1.43Å | 1.35Å | |
| C8 | C9 | doub | 1.41Å | 1.51Å | |
| N13 | C14 | sing | 1.33Å | 1.30Å | |
| C10 | C9 | sing | 1.39Å | 1.52Å | |
| C10 | C14 | doub | 1.47Å | 1.41Å | |
| C14 | N15 | sing | 1.38Å | 1.39Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C18 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | O28 | C27 | 119.3° | 117.0° |
| O28 | C29 | H20 | 109.5° | 109.5° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| O28 | C29 | H22 | 109.5° | 109.5° |
| O28 | C27 | C26 | 119.3° | 119.8° |
| O28 | C27 | C6 | 121.0° | 119.8° |
| O4 | S2 | N5 | 103.6° | 104.3° |
| O4 | S2 | O3 | 120.6° | 121.0° |
| O4 | S2 | C1 | 109.3° | 110.5° |
| C26 | C27 | C6 | 119.7° | 120.3° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H19 | 119.8° | 120.0° |
| C27 | C6 | N5 | 118.7° | 119.8° |
| C27 | C6 | C7 | 119.5° | 120.4° |
| S2 | N5 | C6 | 123.4° | 120.0° |
| N5 | S2 | O3 | 105.5° | 104.3° |
| N5 | S2 | C1 | 105.3° | 104.5° |
| S2 | N5 | H14 | 105.9° | 120.0° |
| N5 | C6 | C7 | 121.8° | 119.8° |
| C6 | N5 | H14 | 105.9° | 120.0° |
| C26 | C25 | C11 | 130.2° | 133.2° |
| C26 | C25 | C8 | 120.4° | 120.0° |
| C25 | C26 | H19 | 119.9° | 120.0° |
| O3 | S2 | C1 | 111.1° | 110.5° |
| S2 | C1 | H1 | 109.5° | 109.5° |
| S2 | C1 | H2 | 109.5° | 109.5° |
| S2 | C1 | H3 | 109.5° | 109.5° |
| C6 | C7 | C8 | 120.5° | 119.9° |
| C6 | C7 | H4 | 119.8° | 120.1° |
| C11 | C25 | C8 | 109.3° | 106.8° |
| C25 | C11 | N12 | 141.4° | 146.9° |
| C25 | C11 | C10 | 111.3° | 106.4° |
| C25 | C8 | C7 | 119.6° | 119.4° |
| C25 | C8 | C9 | 106.4° | 108.2° |
| C7 | C8 | C9 | 133.9° | 132.4° |
| C8 | C7 | H4 | 119.8° | 120.0° |
| C11 | N12 | N13 | 109.1° | 112.7° |
| N12 | C11 | C10 | 107.3° | 106.7° |
| N12 | N13 | C14 | 107.6° | 111.4° |
| C11 | C10 | C9 | 107.1° | 108.8° |
| C11 | C10 | C14 | 107.3° | 103.7° |
| C8 | C9 | C10 | 105.9° | 109.8° |
| C8 | C9 | H15 | 127.1° | 125.1° |
| N13 | C14 | C10 | 108.7° | 105.4° |
| N13 | C14 | N15 | 123.6° | 127.3° |
| C9 | C10 | C14 | 145.6° | 147.4° |
| C10 | C9 | H15 | 127.1° | 125.1° |
| C10 | C14 | N15 | 127.7° | 127.3° |
| C14 | N15 | C16 | 118.0° | 120.0° |
| C14 | N15 | H16 | 107.3° | 120.0° |
| N15 | C16 | C17 | 109.8° | 109.4° |
| N15 | C16 | H5 | 109.4° | 109.5° |
| N15 | C16 | H6 | 109.4° | 109.5° |
| C16 | N15 | H16 | 107.3° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C16 | C17 | C23 | 120.4° | 120.0° |
| C17 | C16 | H5 | 109.4° | 109.5° |
| C17 | C16 | H6 | 109.4° | 109.4° |
| C19 | C18 | C17 | 123.2° | 120.0° |
| C19 | C18 | C20 | 117.0° | 120.0° |
| C18 | C19 | H7 | 109.5° | 109.5° |
| C18 | C19 | H8 | 109.5° | 109.4° |
| C18 | C19 | H9 | 109.5° | 109.4° |
| C18 | C17 | C23 | 119.7° | 120.0° |
| C17 | C18 | C20 | 119.8° | 120.0° |
| C17 | C23 | C24 | 123.2° | 120.0° |
| C17 | C23 | C22 | 119.3° | 120.0° |
| C24 | C23 | C22 | 117.6° | 120.0° |
| C23 | C24 | H11 | 109.5° | 109.5° |
| C23 | C24 | H12 | 109.5° | 109.5° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C18 | C20 | C21 | 120.6° | 120.0° |
| C18 | C20 | H17 | 119.7° | 120.0° |
| C23 | C22 | C21 | 121.3° | 120.0° |
| C23 | C22 | H18 | 119.4° | 120.0° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C20 | C21 | H10 | 120.3° | 120.0° |
| C21 | C20 | H17 | 119.7° | 120.1° |
| C22 | C21 | H10 | 120.4° | 120.0° |
| C21 | C22 | H18 | 119.4° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H7 | C19 | H8 | 109.4° | 109.5° |
| H7 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.4° |
| H20 | C29 | H21 | 109.5° | 109.4° |
| H20 | C29 | H22 | 109.5° | 109.5° |
| H21 | C29 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | O28 | C27 | C26 | 52.3° | 0.0° |
| C29 | O28 | C27 | C6 | 129.9° | 180.0° |
| O28 | C29 | H20 | H21 | 120.0° | 120.0° |
| O28 | C29 | H20 | H22 | 120.0° | 120.0° |
| O28 | C29 | H21 | H22 | 120.0° | 120.0° |
| O28 | C27 | C26 | C6 | 177.8° | 180.0° |
| O28 | C27 | C6 | N5 | 2.1° | 0.3° |
| O28 | C27 | C26 | C25 | 178.5° | 180.0° |
| O28 | C27 | C6 | C7 | 179.3° | 180.0° |
| O28 | C27 | C26 | H19 | 1.4° | 0.0° |
| C27 | O28 | C29 | H20 | 180.0° | 180.0° |
| C27 | O28 | C29 | H21 | 60.0° | 60.0° |
| C27 | O28 | C29 | H22 | 60.0° | 60.0° |
| O4 | S2 | N5 | O3 | 127.6° | 127.8° |
| O4 | S2 | N5 | C1 | 114.7° | 116.1° |
| O4 | S2 | N5 | C6 | 161.6° | 179.0° |
| O4 | S2 | O3 | C1 | 129.7° | 131.5° |
| O4 | S2 | C1 | H1 | 180.0° | 171.6° |
| O4 | S2 | C1 | H2 | 60.0° | 51.6° |
| O4 | S2 | C1 | H3 | 60.0° | 68.3° |
| O4 | S2 | N5 | H14 | 39.7° | 1.1° |
| C26 | C27 | C6 | N5 | 179.9° | 179.7° |
| C27 | C26 | C25 | H19 | 180.0° | 180.0° |
| C26 | C27 | C6 | C7 | 1.5° | 0.0° |
| C27 | C26 | C25 | C11 | 178.4° | 179.9° |
| C27 | C26 | C25 | C8 | 0.6° | 0.0° |
| C27 | C6 | N5 | S2 | 138.0° | 179.8° |
| C27 | C6 | N5 | C7 | 178.6° | 179.7° |
| C6 | C27 | C26 | C25 | 0.7° | 0.0° |
| C27 | C6 | C7 | C8 | 0.9° | 0.0° |
| C27 | C6 | C7 | H4 | 179.1° | 179.9° |
| C27 | C6 | N5 | H14 | 16.1° | 0.3° |
| C6 | C27 | C26 | H19 | 179.3° | 180.0° |
| S2 | N5 | C6 | H14 | 121.9° | 180.0° |
| N5 | S2 | O3 | C1 | 113.6° | 111.8° |
| S2 | N5 | C6 | C7 | 43.4° | 0.1° |
| N5 | S2 | C1 | H1 | 69.2° | 60.0° |
| N5 | S2 | C1 | H2 | 50.8° | 60.0° |
| N5 | S2 | C1 | H3 | 170.8° | 180.0° |
| C6 | N5 | S2 | O3 | 34.0° | 51.1° |
| C6 | N5 | S2 | C1 | 83.7° | 65.0° |
| N5 | C6 | C7 | C8 | 179.5° | 179.7° |
| N5 | C6 | C7 | H4 | 0.5° | 0.4° |
| C26 | C25 | C11 | C8 | 178.0° | 179.9° |
| C26 | C25 | C8 | C7 | 1.2° | 0.0° |
| C26 | C25 | C11 | N12 | 0.5° | 0.1° |
| C26 | C25 | C11 | C10 | 178.0° | 180.0° |
| C26 | C25 | C8 | C9 | 179.3° | 180.0° |
| O3 | S2 | C1 | H1 | 44.5° | 51.7° |
| O3 | S2 | C1 | H2 | 164.6° | 171.6° |
| O3 | S2 | C1 | H3 | 75.4° | 68.4° |
| O3 | S2 | N5 | H14 | 87.9° | 128.9° |
| S2 | C1 | H1 | H2 | 120.0° | 120.0° |
| S2 | C1 | H1 | H3 | 120.0° | 120.1° |
| S2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | S2 | N5 | H14 | 154.5° | 115.0° |
| C6 | C7 | C8 | C25 | 0.4° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.7° | 180.0° |
| C7 | C6 | N5 | H14 | 165.3° | 180.0° |
| C11 | C25 | C8 | C7 | 179.4° | 180.0° |
| C25 | C11 | N12 | C10 | 177.6° | 179.9° |
| C25 | C11 | N12 | N13 | 178.4° | 179.9° |
| C11 | C25 | C8 | C9 | 1.1° | 0.1° |
| C25 | C11 | C10 | C9 | 1.1° | 0.0° |
| C25 | C11 | C10 | C14 | 179.1° | 180.0° |
| C11 | C25 | C26 | H19 | 1.6° | 0.0° |
| C25 | C8 | C7 | C9 | 179.3° | 180.0° |
| C8 | C25 | C11 | N12 | 177.5° | 179.9° |
| C8 | C25 | C11 | C10 | 0.1° | 0.0° |
| C25 | C8 | C9 | C10 | 1.7° | 0.0° |
| C25 | C8 | C7 | H4 | 179.6° | 180.0° |
| C25 | C8 | C9 | H15 | 178.3° | 180.0° |
| C8 | C25 | C26 | H19 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 178.9° | 180.0° |
| C7 | C8 | C9 | H15 | 1.1° | 0.0° |
| C11 | N12 | N13 | C14 | 0.5° | 0.0° |
| N12 | C11 | C10 | C9 | 179.5° | 179.9° |
| N12 | C11 | C10 | C14 | 0.7° | 0.0° |
| N13 | N12 | C11 | C10 | 0.8° | 0.0° |
| N12 | N13 | C14 | C10 | 0.1° | 0.0° |
| N12 | N13 | C14 | N15 | 179.4° | 180.0° |
| C11 | C10 | C9 | C8 | 1.7° | 0.0° |
| C11 | C10 | C14 | N13 | 0.4° | 0.0° |
| C11 | C10 | C9 | C14 | 179.7° | 179.9° |
| C11 | C10 | C14 | N15 | 179.9° | 180.0° |
| C11 | C10 | C9 | H15 | 178.3° | 180.0° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 178.7° | 180.0° |
| C9 | C8 | C7 | H4 | 0.3° | 0.1° |
| N13 | C14 | C10 | C9 | 179.9° | 179.9° |
| N13 | C14 | C10 | N15 | 179.5° | 180.0° |
| N13 | C14 | N15 | C16 | 163.2° | 0.0° |
| N13 | C14 | N15 | H16 | 75.5° | 180.0° |
| C9 | C10 | C14 | N15 | 0.5° | 0.1° |
| C10 | C14 | N15 | C16 | 16.2° | 180.0° |
| C14 | C10 | C9 | H15 | 1.3° | 0.1° |
| C10 | C14 | N15 | H16 | 105.1° | 0.0° |
| C14 | N15 | C16 | H16 | 121.2° | 180.0° |
| C14 | N15 | C16 | C17 | 171.2° | 180.0° |
| C14 | N15 | C16 | H5 | 51.2° | 60.0° |
| C14 | N15 | C16 | H6 | 68.7° | 60.0° |
| N15 | C16 | C17 | H5 | 120.1° | 120.0° |
| N15 | C16 | C17 | H6 | 120.1° | 120.0° |
| N15 | C16 | C17 | C18 | 85.8° | 90.0° |
| N15 | C16 | C17 | C23 | 94.1° | 90.3° |
| N15 | C16 | H5 | H6 | 119.8° | 120.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | C23 | 179.9° | 179.7° |
| C16 | C17 | C23 | C24 | 0.2° | 0.1° |
| C16 | C17 | C18 | C20 | 179.6° | 180.0° |
| C16 | C17 | C23 | C22 | 179.8° | 180.0° |
| C17 | C16 | H5 | H6 | 119.9° | 120.0° |
| C17 | C16 | N15 | H16 | 67.5° | 0.0° |
| C19 | C18 | C17 | C20 | 179.5° | 179.9° |
| C19 | C18 | C17 | C23 | 179.9° | 179.6° |
| C19 | C18 | C20 | C21 | 180.0° | 180.0° |
| C18 | C19 | H7 | H8 | 120.0° | 120.0° |
| C18 | C19 | H7 | H9 | 120.0° | 120.0° |
| C18 | C19 | H8 | H9 | 120.0° | 119.9° |
| C19 | C18 | C20 | H17 | 0.0° | 0.1° |
| C18 | C17 | C23 | C24 | 179.7° | 179.7° |
| C18 | C17 | C23 | C22 | 0.3° | 0.3° |
| C17 | C18 | C20 | C21 | 0.4° | 0.0° |
| C18 | C17 | C16 | H5 | 34.3° | 150.0° |
| C18 | C17 | C16 | H6 | 154.1° | 30.0° |
| C17 | C18 | C19 | H7 | 89.8° | 90.0° |
| C17 | C18 | C19 | H8 | 150.3° | 150.0° |
| C17 | C18 | C19 | H9 | 30.2° | 30.0° |
| C17 | C18 | C20 | H17 | 179.6° | 180.0° |
| C17 | C23 | C24 | C22 | 179.9° | 179.9° |
| C23 | C17 | C18 | C20 | 0.5° | 0.3° |
| C17 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C17 | C16 | H5 | 145.8° | 29.7° |
| C23 | C17 | C16 | H6 | 25.9° | 149.7° |
| C17 | C23 | C24 | H11 | 90.0° | 90.0° |
| C17 | C23 | C24 | H12 | 150.0° | 150.0° |
| C17 | C23 | C24 | H13 | 30.0° | 30.1° |
| C17 | C23 | C22 | H18 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 179.9° | 179.9° |
| C23 | C24 | H11 | H12 | 120.0° | 120.0° |
| C23 | C24 | H11 | H13 | 120.0° | 120.1° |
| C23 | C24 | H12 | H13 | 120.0° | 120.0° |
| C24 | C23 | C22 | H18 | 0.1° | 0.0° |
| C18 | C20 | C21 | H17 | 180.0° | 180.0° |
| C18 | C20 | C21 | C22 | 0.1° | 0.3° |
| C20 | C18 | C19 | H7 | 89.8° | 90.0° |
| C20 | C18 | C19 | H8 | 30.2° | 30.1° |
| C20 | C18 | C19 | H9 | 150.2° | 150.0° |
| C18 | C20 | C21 | H10 | 179.9° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H10 | 179.9° | 180.0° |
| C22 | C23 | C24 | H11 | 90.0° | 90.0° |
| C22 | C23 | C24 | H12 | 30.0° | 30.0° |
| C22 | C23 | C24 | H13 | 150.0° | 150.0° |
| C20 | C21 | C22 | H10 | 180.0° | 179.7° |
| C20 | C21 | C22 | H18 | 179.9° | 179.7° |
| C22 | C21 | C20 | H17 | 179.9° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H5 | C16 | N15 | H16 | 172.4° | 120.0° |
| H6 | C16 | N15 | H16 | 52.6° | 120.0° |
| H7 | C19 | H8 | H9 | 120.0° | 120.1° |
| H10 | C21 | C20 | H17 | 0.1° | 0.0° |
| H10 | C21 | C22 | H18 | 0.1° | 0.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.0° |
| H20 | C29 | H21 | H22 | 120.0° | 120.0° |
