LKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C4 | sing | 1.89Å | 1.96Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.59Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| N10 | N9 | sing | 1.29Å | 1.32Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.33Å | Aromatic |
| N9 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.34Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.43Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| O18 | C16 | doub | 1.21Å | 1.19Å | |
| N15 | C16 | sing | 1.35Å | 1.47Å | |
| C16 | C19 | sing | 1.51Å | 1.59Å | |
| C7 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | C21 | sing | 1.53Å | 1.58Å | |
| C19 | C20 | sing | 1.53Å | 1.55Å | |
| C19 | S22 | sing | 1.81Å | 1.86Å | |
| O24 | S22 | doub | 1.42Å | 1.68Å | |
| C20 | C9 | sing | 1.53Å | 1.57Å | |
| S22 | O1 | doub | 1.42Å | 1.68Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| S22 | O2 | sing | 1.52Å | 1.47Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C4 | C5 | 121.2° | 120.0° |
| BR1 | C4 | C3 | 118.5° | 120.0° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C5 | C6 | C1 | 119.5° | 120.0° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 120.2° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C2 | H7 | 119.9° | 120.1° |
| C6 | C1 | C2 | 120.4° | 120.0° |
| C6 | C1 | C8 | 121.8° | 120.0° |
| C1 | C6 | H2 | 120.3° | 120.0° |
| C2 | C1 | C8 | 117.8° | 120.0° |
| C1 | C2 | H7 | 119.9° | 120.0° |
| C1 | C8 | N9 | 114.1° | 109.5° |
| C1 | C8 | H15 | 108.3° | 109.5° |
| C1 | C8 | H16 | 108.3° | 109.5° |
| C8 | N9 | N10 | 128.5° | 125.8° |
| C8 | N9 | C13 | 122.2° | 125.9° |
| N9 | C8 | H15 | 108.3° | 109.5° |
| N9 | C8 | H16 | 108.3° | 109.5° |
| N9 | N10 | N11 | 109.9° | 110.2° |
| N10 | N9 | C13 | 109.3° | 108.3° |
| N10 | N11 | C12 | 108.6° | 108.9° |
| N9 | C13 | C12 | 105.9° | 106.2° |
| N9 | C13 | H8 | 127.0° | 126.9° |
| N11 | C12 | C13 | 106.2° | 106.5° |
| N11 | C12 | C14 | 129.4° | 126.7° |
| C13 | C12 | C14 | 124.4° | 126.8° |
| C12 | C13 | H8 | 127.0° | 126.9° |
| C12 | C14 | N15 | 115.4° | 109.4° |
| C12 | C14 | H9 | 108.0° | 109.5° |
| C12 | C14 | H10 | 108.0° | 109.5° |
| C14 | N15 | C16 | 123.7° | 120.0° |
| N15 | C14 | H9 | 108.0° | 109.4° |
| N15 | C14 | H10 | 108.0° | 109.5° |
| C14 | N15 | H20 | 118.2° | 120.0° |
| O18 | C16 | N15 | 120.8° | 120.0° |
| O18 | C16 | C19 | 118.9° | 120.0° |
| N15 | C16 | C19 | 120.3° | 120.0° |
| C16 | N15 | H20 | 118.2° | 120.0° |
| C16 | C19 | C21 | 111.8° | 109.5° |
| C16 | C19 | C20 | 111.7° | 109.5° |
| C16 | C19 | S22 | 105.2° | 109.5° |
| C7 | C21 | C19 | 113.4° | 109.5° |
| C21 | C7 | H4 | 109.5° | 109.5° |
| C21 | C7 | H5 | 109.4° | 109.4° |
| C21 | C7 | H6 | 109.5° | 109.5° |
| C7 | C21 | H13 | 108.5° | 109.5° |
| C7 | C21 | H14 | 108.5° | 109.5° |
| C21 | C19 | C20 | 111.2° | 109.4° |
| C21 | C19 | S22 | 108.3° | 109.5° |
| C19 | C21 | H13 | 108.5° | 109.4° |
| C19 | C21 | H14 | 108.5° | 109.5° |
| C20 | C19 | S22 | 108.4° | 109.5° |
| C19 | C20 | C9 | 113.3° | 109.5° |
| C19 | C20 | H11 | 108.5° | 109.4° |
| C19 | C20 | H12 | 108.5° | 109.5° |
| C19 | S22 | O24 | 108.8° | 110.5° |
| C19 | S22 | O1 | 110.3° | 110.5° |
| C19 | S22 | O2 | 116.6° | 104.5° |
| O24 | S22 | O1 | 109.5° | 121.0° |
| O24 | S22 | O2 | 116.0° | 104.3° |
| C9 | C20 | H11 | 108.5° | 109.5° |
| C9 | C20 | H12 | 108.5° | 109.5° |
| C20 | C9 | H17 | 109.5° | 109.5° |
| C20 | C9 | H18 | 109.5° | 109.5° |
| C20 | C9 | H19 | 109.5° | 109.5° |
| O1 | S22 | O2 | 94.6° | 104.3° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.4° | 109.4° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H17 | C9 | H19 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.4° |
| S22 | O2 | H21 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C4 | C5 | C3 | 179.9° | 180.0° |
| BR1 | C4 | C5 | C6 | 179.8° | 180.0° |
| BR1 | C4 | C3 | C2 | 180.0° | 180.0° |
| BR1 | C4 | C5 | H1 | 0.2° | 0.2° |
| BR1 | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.3° |
| C4 | C5 | C6 | H2 | 179.5° | 179.8° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 179.9° | 179.7° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | C8 | 179.6° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.6° |
| C3 | C2 | C1 | H7 | 180.0° | 179.7° |
| C3 | C2 | C1 | C8 | 179.4° | 180.0° |
| C6 | C1 | C2 | C8 | 179.0° | 179.4° |
| C6 | C1 | C8 | N9 | 36.0° | 90.0° |
| C1 | C6 | C5 | H1 | 179.6° | 180.0° |
| C6 | C1 | C2 | H7 | 179.6° | 179.7° |
| C6 | C1 | C8 | H15 | 84.7° | 150.0° |
| C6 | C1 | C8 | H16 | 156.7° | 30.0° |
| C2 | C1 | C8 | N9 | 145.0° | 90.5° |
| C2 | C1 | C6 | H2 | 179.3° | 179.5° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C8 | H15 | 94.3° | 29.5° |
| C2 | C1 | C8 | H16 | 24.3° | 149.5° |
| C1 | C8 | N9 | H15 | 120.7° | 120.1° |
| C1 | C8 | N9 | H16 | 120.7° | 120.0° |
| C1 | C8 | N9 | N10 | 35.5° | 55.0° |
| C1 | C8 | N9 | C13 | 145.6° | 125.0° |
| C8 | C1 | C6 | H2 | 0.3° | 0.0° |
| C8 | C1 | C2 | H7 | 0.6° | 0.3° |
| C1 | C8 | H15 | H16 | 117.9° | 120.0° |
| C8 | N9 | N10 | C13 | 179.0° | 180.0° |
| C8 | N9 | N10 | N11 | 179.2° | 180.0° |
| C8 | N9 | C13 | C12 | 179.0° | 179.8° |
| C8 | N9 | C13 | H8 | 1.0° | 0.2° |
| N9 | C8 | H15 | H16 | 117.9° | 120.0° |
| N9 | N10 | N11 | C12 | 0.4° | 0.1° |
| N10 | N9 | C13 | C12 | 0.0° | 0.2° |
| N10 | N9 | C13 | H8 | 180.0° | 179.8° |
| N10 | N9 | C8 | H15 | 156.2° | 175.0° |
| N10 | N9 | C8 | H16 | 85.2° | 65.0° |
| N11 | N10 | N9 | C13 | 0.2° | 0.0° |
| N10 | N11 | C12 | C13 | 0.4° | 0.2° |
| N10 | N11 | C12 | C14 | 179.7° | 180.0° |
| N9 | C13 | C12 | N11 | 0.2° | 0.2° |
| N9 | C13 | C12 | H8 | 180.0° | 180.0° |
| N9 | C13 | C12 | C14 | 179.6° | 180.0° |
| C13 | N9 | C8 | H15 | 24.9° | 5.0° |
| C13 | N9 | C8 | H16 | 93.7° | 115.0° |
| N11 | C12 | C13 | C14 | 179.4° | 179.8° |
| N11 | C12 | C14 | N15 | 77.3° | 84.7° |
| N11 | C12 | C13 | H8 | 179.8° | 179.8° |
| N11 | C12 | C14 | H9 | 43.5° | 35.2° |
| N11 | C12 | C14 | H10 | 161.8° | 155.3° |
| C13 | C12 | C14 | N15 | 103.4° | 95.1° |
| C13 | C12 | C14 | H9 | 135.7° | 145.0° |
| C13 | C12 | C14 | H10 | 17.4° | 25.0° |
| C12 | C14 | N15 | H9 | 120.9° | 120.0° |
| C12 | C14 | N15 | H10 | 120.9° | 120.0° |
| C12 | C14 | N15 | C16 | 32.0° | 179.9° |
| C14 | C12 | C13 | H8 | 0.4° | 0.0° |
| C12 | C14 | H9 | H10 | 117.3° | 120.0° |
| C12 | C14 | N15 | H20 | 148.0° | 0.0° |
| C14 | N15 | C16 | O18 | 0.6° | 0.1° |
| C14 | N15 | C16 | H20 | 180.0° | 179.9° |
| C14 | N15 | C16 | C19 | 178.3° | 180.0° |
| N15 | C14 | H9 | H10 | 117.3° | 120.0° |
| O18 | C16 | N15 | C19 | 178.9° | 179.9° |
| O18 | C16 | C19 | C21 | 36.1° | 105.0° |
| O18 | C16 | C19 | C20 | 161.4° | 14.9° |
| O18 | C16 | C19 | S22 | 81.2° | 134.9° |
| O18 | C16 | N15 | H20 | 179.4° | 180.0° |
| N15 | C16 | C19 | C21 | 145.0° | 75.1° |
| N15 | C16 | C19 | C20 | 19.7° | 165.0° |
| N15 | C16 | C19 | S22 | 97.7° | 45.0° |
| C16 | N15 | C14 | H9 | 152.9° | 60.1° |
| C16 | N15 | C14 | H10 | 88.8° | 59.9° |
| C16 | C19 | C21 | C7 | 78.2° | 55.0° |
| C16 | C19 | C21 | C20 | 125.6° | 120.0° |
| C16 | C19 | C21 | S22 | 115.4° | 120.0° |
| C16 | C19 | C20 | S22 | 115.4° | 120.0° |
| C16 | C19 | S22 | O24 | 50.7° | 51.7° |
| C16 | C19 | C20 | C9 | 169.2° | 175.0° |
| C16 | C19 | S22 | O1 | 170.8° | 171.6° |
| C16 | C19 | C20 | H11 | 70.2° | 65.0° |
| C16 | C19 | C20 | H12 | 48.7° | 54.9° |
| C16 | C19 | C21 | H13 | 42.4° | 65.0° |
| C16 | C19 | C21 | H14 | 161.3° | 175.1° |
| C19 | C16 | N15 | H20 | 1.7° | 0.1° |
| C16 | C19 | S22 | O2 | 82.8° | 60.0° |
| C7 | C21 | C19 | H13 | 120.6° | 120.0° |
| C7 | C21 | C19 | H14 | 120.6° | 120.1° |
| C7 | C21 | C19 | C20 | 47.4° | 175.0° |
| C7 | C21 | C19 | S22 | 166.4° | 65.0° |
| C21 | C7 | H4 | H5 | 120.0° | 120.0° |
| C21 | C7 | H4 | H6 | 120.0° | 120.1° |
| C21 | C7 | H5 | H6 | 120.0° | 120.0° |
| C7 | C21 | H13 | H14 | 118.3° | 120.1° |
| C21 | C19 | C20 | S22 | 118.9° | 120.0° |
| C21 | C19 | S22 | O24 | 69.0° | 68.4° |
| C21 | C19 | C20 | C9 | 65.1° | 55.0° |
| C21 | C19 | S22 | O1 | 51.1° | 68.3° |
| C19 | C21 | C7 | H4 | 180.0° | 60.0° |
| C19 | C21 | C7 | H5 | 60.0° | 60.0° |
| C19 | C21 | C7 | H6 | 60.0° | 180.0° |
| C21 | C19 | C20 | H11 | 55.5° | 175.0° |
| C21 | C19 | C20 | H12 | 174.4° | 65.0° |
| C19 | C21 | H13 | H14 | 118.2° | 120.0° |
| C21 | C19 | S22 | O2 | 157.5° | 180.0° |
| C20 | C19 | S22 | O24 | 170.3° | 171.7° |
| C19 | C20 | C9 | H11 | 120.6° | 119.9° |
| C19 | C20 | C9 | H12 | 120.5° | 120.0° |
| C20 | C19 | S22 | O1 | 69.6° | 51.6° |
| C19 | C20 | H11 | H12 | 118.3° | 120.0° |
| C20 | C19 | C21 | H13 | 168.0° | 55.0° |
| C20 | C19 | C21 | H14 | 73.2° | 65.0° |
| C19 | C20 | C9 | H17 | 180.0° | 179.9° |
| C19 | C20 | C9 | H18 | 60.0° | 60.0° |
| C19 | C20 | C9 | H19 | 60.0° | 60.0° |
| C20 | C19 | S22 | O2 | 36.8° | 60.0° |
| C19 | S22 | O24 | O1 | 120.7° | 131.4° |
| C19 | S22 | O24 | O2 | 133.8° | 111.8° |
| S22 | C19 | C20 | C9 | 53.8° | 65.0° |
| C19 | S22 | O1 | O2 | 120.6° | 111.7° |
| S22 | C19 | C20 | H11 | 174.4° | 55.0° |
| S22 | C19 | C20 | H12 | 66.7° | 175.0° |
| S22 | C19 | C21 | H13 | 73.0° | 175.0° |
| S22 | C19 | C21 | H14 | 45.8° | 55.0° |
| C19 | S22 | O2 | H21 | 115.5° | 180.0° |
| O24 | S22 | O1 | O2 | 119.7° | 116.8° |
| O24 | S22 | O2 | H21 | 114.3° | 63.9° |
| C9 | C20 | H11 | H12 | 118.2° | 120.0° |
| C20 | C9 | H17 | H18 | 120.0° | 120.1° |
| C20 | C9 | H17 | H19 | 120.0° | 120.0° |
| C20 | C9 | H18 | H19 | 120.0° | 120.0° |
| O1 | S22 | O2 | H21 | 0.0° | 64.0° |
| H1 | C5 | C6 | H2 | 0.5° | 0.0° |
| H3 | C3 | C2 | H7 | 0.0° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H4 | C7 | C21 | H13 | 59.4° | 60.0° |
| H4 | C7 | C21 | H14 | 59.4° | 180.0° |
| H5 | C7 | C21 | H13 | 60.6° | 180.0° |
| H5 | C7 | C21 | H14 | 179.4° | 60.0° |
| H6 | C7 | C21 | H13 | 179.5° | 60.1° |
| H6 | C7 | C21 | H14 | 60.6° | 59.9° |
| H9 | C14 | N15 | H20 | 27.1° | 120.0° |
| H10 | C14 | N15 | H20 | 91.2° | 120.0° |
| H11 | C20 | C9 | H17 | 59.4° | 60.0° |
| H11 | C20 | C9 | H18 | 179.4° | 179.9° |
| H11 | C20 | C9 | H19 | 60.6° | 60.0° |
| H12 | C20 | C9 | H17 | 59.4° | 60.0° |
| H12 | C20 | C9 | H18 | 60.6° | 60.0° |
| H12 | C20 | C9 | H19 | 179.5° | 180.0° |
| H17 | C9 | H18 | H19 | 120.0° | 119.9° |
