L8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C18 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C15 | S14 | sing | 1.81Å | 1.89Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C18 | C16 | sing | 1.51Å | 1.53Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| S14 | C13 | sing | 1.76Å | 1.84Å | |
| C16 | O17 | doub | 1.21Å | 1.21Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C13 | N22 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | N12 | sing | 1.33Å | 1.36Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.37Å | Aromatic |
| C04 | S05 | sing | 1.71Å | 1.75Å | Aromatic |
| C04 | C24 | doub | 1.34Å | 1.39Å | Aromatic |
| N12 | C11 | doub | 1.32Å | 1.36Å | Aromatic |
| S05 | C06 | sing | 1.76Å | 1.73Å | Aromatic |
| C23 | C24 | sing | 1.49Å | 1.49Å | |
| C23 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C24 | C07 | sing | 1.42Å | 1.49Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.33Å | 1.35Å | Aromatic |
| C07 | C08 | sing | 1.52Å | 1.49Å | |
| C10 | C09 | sing | 1.50Å | 1.49Å | |
| C08 | C09 | sing | 1.52Å | 1.56Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| C09 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C18 | C19 | 109.5° | 109.4° |
| C21 | C18 | C16 | 110.2° | 109.5° |
| C21 | C18 | C20 | 110.7° | 109.4° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| C18 | C21 | H7 | 109.5° | 109.5° |
| C18 | C21 | H8 | 109.5° | 109.4° |
| C01 | C02 | C03 | 116.1° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 107.8° | 109.5° |
| C01 | C02 | H13 | 107.8° | 109.4° |
| S14 | C15 | C16 | 115.7° | 109.5° |
| C15 | S14 | C13 | 115.2° | 100.0° |
| S14 | C15 | H1 | 107.9° | 109.5° |
| S14 | C15 | H2 | 107.9° | 109.5° |
| C15 | C16 | C18 | 122.3° | 120.0° |
| C15 | C16 | O17 | 120.0° | 120.0° |
| C16 | C15 | H1 | 107.9° | 109.5° |
| C16 | C15 | H2 | 107.9° | 109.5° |
| C19 | C18 | C16 | 109.5° | 109.5° |
| C19 | C18 | C20 | 108.9° | 109.4° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.4° |
| C18 | C19 | H23 | 109.5° | 109.5° |
| C16 | C18 | C20 | 108.0° | 109.5° |
| C18 | C16 | O17 | 117.7° | 120.0° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C20 | H4 | 109.5° | 109.5° |
| C18 | C20 | H5 | 109.5° | 109.4° |
| S14 | C13 | N22 | 116.7° | 119.2° |
| S14 | C13 | N12 | 120.2° | 119.3° |
| C02 | C03 | C04 | 121.1° | 109.5° |
| C03 | C02 | H12 | 107.8° | 109.5° |
| C03 | C02 | H13 | 107.8° | 109.5° |
| C02 | C03 | H14 | 106.5° | 109.5° |
| C02 | C03 | H15 | 106.5° | 109.4° |
| C03 | C04 | S05 | 122.2° | 124.5° |
| C03 | C04 | C24 | 131.5° | 124.5° |
| C04 | C03 | H14 | 106.5° | 109.5° |
| C04 | C03 | H15 | 106.5° | 109.5° |
| N22 | C13 | N12 | 123.1° | 121.5° |
| C13 | N22 | C23 | 119.6° | 119.8° |
| C13 | N12 | C11 | 116.5° | 121.5° |
| N22 | C23 | C24 | 115.8° | 121.9° |
| N22 | C23 | C10 | 121.8° | 120.3° |
| S05 | C04 | C24 | 106.3° | 111.0° |
| C04 | S05 | C06 | 95.7° | 91.7° |
| C04 | C24 | C23 | 126.1° | 126.8° |
| C04 | C24 | C07 | 115.7° | 113.8° |
| N12 | C11 | C10 | 125.6° | 119.0° |
| N12 | C11 | H19 | 117.2° | 120.6° |
| S05 | C06 | C07 | 110.9° | 110.3° |
| S05 | C06 | H16 | 124.5° | 124.8° |
| C24 | C23 | C10 | 122.3° | 117.8° |
| C23 | C24 | C07 | 118.2° | 119.4° |
| C23 | C10 | C11 | 113.3° | 117.8° |
| C23 | C10 | C09 | 120.8° | 121.5° |
| C24 | C07 | C06 | 111.4° | 113.1° |
| C24 | C07 | C08 | 120.8° | 120.8° |
| C11 | C10 | C09 | 125.9° | 120.7° |
| C10 | C11 | H19 | 117.2° | 120.4° |
| C06 | C07 | C08 | 127.8° | 126.0° |
| C07 | C06 | H16 | 124.6° | 124.9° |
| C07 | C08 | C09 | 117.3° | 109.7° |
| C07 | C08 | H17 | 107.5° | 109.5° |
| C07 | C08 | H25 | 107.5° | 109.4° |
| C10 | C09 | C08 | 116.7° | 112.7° |
| C10 | C09 | H18 | 107.6° | 108.8° |
| C10 | C09 | H26 | 107.6° | 108.9° |
| C09 | C08 | H17 | 107.5° | 109.4° |
| C08 | C09 | H18 | 107.6° | 108.9° |
| C09 | C08 | H25 | 107.5° | 109.5° |
| C08 | C09 | H26 | 107.6° | 108.8° |
| H1 | C15 | H2 | 109.4° | 109.4° |
| H3 | C20 | H4 | 109.4° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.4° | 109.4° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H12 | C02 | H13 | 109.5° | 109.5° |
| H14 | C03 | H15 | 109.4° | 109.5° |
| H17 | C08 | H25 | 109.5° | 109.4° |
| H18 | C09 | H26 | 109.5° | 108.7° |
| H21 | C19 | H22 | 109.4° | 109.4° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C18 | C16 | C15 | 10.4° | 180.0° |
| C21 | C18 | C19 | C16 | 121.0° | 120.0° |
| C21 | C18 | C19 | C20 | 121.1° | 119.9° |
| C21 | C18 | C16 | C20 | 121.0° | 120.0° |
| C21 | C18 | C16 | O17 | 169.5° | 0.0° |
| C21 | C18 | C20 | H3 | 180.0° | 60.0° |
| C21 | C18 | C20 | H4 | 60.0° | 180.0° |
| C21 | C18 | C20 | H5 | 60.0° | 60.0° |
| C18 | C21 | H6 | H7 | 120.0° | 120.0° |
| C18 | C21 | H6 | H8 | 120.0° | 120.0° |
| C18 | C21 | H7 | H8 | 120.0° | 119.9° |
| C21 | C18 | C19 | H21 | 180.0° | 60.1° |
| C21 | C18 | C19 | H22 | 60.0° | 180.0° |
| C21 | C18 | C19 | H23 | 60.0° | 60.0° |
| C01 | C02 | C03 | H12 | 121.0° | 120.0° |
| C01 | C02 | C03 | H13 | 121.0° | 120.0° |
| C01 | C02 | C03 | C04 | 137.8° | 180.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.1° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | H12 | H13 | 117.0° | 120.0° |
| C01 | C02 | C03 | H14 | 16.2° | 60.0° |
| C01 | C02 | C03 | H15 | 100.5° | 60.0° |
| S14 | C15 | C16 | H1 | 120.9° | 120.0° |
| S14 | C15 | C16 | H2 | 120.9° | 120.0° |
| S14 | C15 | C16 | C18 | 143.9° | 180.0° |
| S14 | C15 | C16 | O17 | 35.9° | 0.0° |
| C15 | S14 | C13 | N22 | 8.2° | 180.0° |
| C15 | S14 | C13 | N12 | 171.7° | 0.0° |
| S14 | C15 | H1 | H2 | 117.2° | 120.0° |
| C15 | C16 | C18 | C19 | 130.8° | 60.0° |
| C15 | C16 | C18 | O17 | 179.9° | 180.0° |
| C15 | C16 | C18 | C20 | 110.7° | 60.0° |
| C16 | C15 | S14 | C13 | 114.2° | 180.0° |
| C16 | C15 | H1 | H2 | 117.2° | 120.0° |
| C19 | C18 | C16 | C20 | 118.5° | 120.0° |
| C19 | C18 | C16 | O17 | 49.0° | 120.0° |
| C19 | C18 | C20 | H3 | 59.6° | 60.0° |
| C19 | C18 | C20 | H4 | 60.4° | 60.0° |
| C19 | C18 | C20 | H5 | 179.6° | 179.9° |
| C19 | C18 | C21 | H6 | 180.0° | 59.9° |
| C19 | C18 | C21 | H7 | 60.0° | 180.0° |
| C19 | C18 | C21 | H8 | 60.0° | 60.1° |
| C18 | C19 | H21 | H22 | 120.0° | 119.9° |
| C18 | C19 | H21 | H23 | 120.0° | 120.1° |
| C18 | C19 | H22 | H23 | 120.0° | 120.0° |
| C18 | C16 | C15 | H1 | 23.0° | 60.0° |
| C18 | C16 | C15 | H2 | 95.1° | 60.0° |
| C16 | C18 | C20 | H3 | 59.3° | 180.0° |
| C16 | C18 | C20 | H4 | 179.3° | 60.0° |
| C16 | C18 | C20 | H5 | 60.7° | 60.0° |
| C16 | C18 | C21 | H6 | 59.5° | 180.0° |
| C16 | C18 | C21 | H7 | 179.5° | 59.9° |
| C16 | C18 | C21 | H8 | 60.5° | 60.0° |
| C16 | C18 | C19 | H21 | 59.0° | 60.0° |
| C16 | C18 | C19 | H22 | 61.0° | 60.0° |
| C16 | C18 | C19 | H23 | 179.1° | 180.0° |
| C20 | C18 | C16 | O17 | 69.5° | 120.0° |
| C18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H5 | 120.0° | 119.9° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C18 | C21 | H6 | 59.9° | 60.0° |
| C20 | C18 | C21 | H7 | 60.1° | 60.1° |
| C20 | C18 | C21 | H8 | 179.9° | 180.0° |
| C20 | C18 | C19 | H21 | 58.9° | 180.0° |
| C20 | C18 | C19 | H22 | 178.9° | 60.0° |
| C20 | C18 | C19 | H23 | 61.2° | 60.0° |
| S14 | C13 | N22 | N12 | 179.9° | 180.0° |
| S14 | C13 | N22 | C23 | 180.0° | 179.9° |
| S14 | C13 | N12 | C11 | 179.9° | 179.3° |
| C13 | S14 | C15 | H1 | 124.9° | 60.0° |
| C13 | S14 | C15 | H2 | 6.8° | 60.0° |
| O17 | C16 | C15 | H1 | 156.8° | 120.0° |
| O17 | C16 | C15 | H2 | 85.0° | 120.0° |
| C02 | C03 | C04 | H14 | 121.6° | 120.0° |
| C02 | C03 | C04 | H15 | 121.6° | 120.0° |
| C02 | C03 | C04 | S05 | 4.9° | 90.0° |
| C02 | C03 | C04 | C24 | 175.0° | 90.1° |
| C03 | C02 | C01 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 60.0° |
| C03 | C02 | H12 | H13 | 117.0° | 120.0° |
| C02 | C03 | H14 | H15 | 114.8° | 120.0° |
| C03 | C04 | S05 | C24 | 179.9° | 179.9° |
| C03 | C04 | S05 | C06 | 179.9° | 179.7° |
| C03 | C04 | C24 | C23 | 0.4° | 1.9° |
| C03 | C04 | C24 | C07 | 179.8° | 179.2° |
| C04 | C03 | C02 | H12 | 101.2° | 60.0° |
| C04 | C03 | C02 | H13 | 16.9° | 60.1° |
| C04 | C03 | H14 | H15 | 114.8° | 120.0° |
| N22 | C13 | N12 | C11 | 0.1° | 0.7° |
| C13 | N22 | C23 | C24 | 179.7° | 178.5° |
| C13 | N22 | C23 | C10 | 0.1° | 1.2° |
| N12 | C13 | N22 | C23 | 0.1° | 0.1° |
| C13 | N12 | C11 | C10 | 0.1° | 0.1° |
| C13 | N12 | C11 | H19 | 179.9° | 179.9° |
| N22 | C23 | C24 | C04 | 8.4° | 16.0° |
| N22 | C23 | C24 | C10 | 179.6° | 179.7° |
| N22 | C23 | C24 | C07 | 172.2° | 165.2° |
| N22 | C23 | C10 | C11 | 0.2° | 1.8° |
| N22 | C23 | C10 | C09 | 179.8° | 178.0° |
| S05 | C04 | C24 | C23 | 179.6° | 178.2° |
| S05 | C04 | C24 | C07 | 0.2° | 0.7° |
| C04 | S05 | C06 | C07 | 0.0° | 0.3° |
| S05 | C04 | C03 | H14 | 116.7° | 150.0° |
| S05 | C04 | C03 | H15 | 126.5° | 30.0° |
| C04 | S05 | C06 | H16 | 180.0° | 179.7° |
| C24 | C04 | S05 | C06 | 0.1° | 0.2° |
| C04 | C24 | C23 | C07 | 179.4° | 178.8° |
| C04 | C24 | C23 | C10 | 171.2° | 164.3° |
| C04 | C24 | C07 | C06 | 0.2° | 1.0° |
| C04 | C24 | C07 | C08 | 179.8° | 178.0° |
| C24 | C04 | C03 | H14 | 63.3° | 29.9° |
| C24 | C04 | C03 | H15 | 53.4° | 150.0° |
| N12 | C11 | C10 | C23 | 0.2° | 1.1° |
| N12 | C11 | C10 | H19 | 180.0° | 179.9° |
| N12 | C11 | C10 | C09 | 179.9° | 178.6° |
| S05 | C06 | C07 | C24 | 0.1° | 0.7° |
| S05 | C06 | C07 | H16 | 180.0° | 180.0° |
| S05 | C06 | C07 | C08 | 179.7° | 178.2° |
| C24 | C23 | C10 | C11 | 179.7° | 177.9° |
| C23 | C24 | C07 | C06 | 179.7° | 178.0° |
| C23 | C24 | C07 | C08 | 0.7° | 3.0° |
| C24 | C23 | C10 | C09 | 0.3° | 2.3° |
| C10 | C23 | C24 | C07 | 8.2° | 14.5° |
| C23 | C10 | C11 | C09 | 180.0° | 179.8° |
| C23 | C10 | C09 | C08 | 15.5° | 34.9° |
| C23 | C10 | C09 | H18 | 136.5° | 86.0° |
| C23 | C10 | C11 | H19 | 179.8° | 178.9° |
| C23 | C10 | C09 | H26 | 105.5° | 155.7° |
| C24 | C07 | C06 | C08 | 179.6° | 178.9° |
| C24 | C07 | C08 | C09 | 16.3° | 34.2° |
| C24 | C07 | C06 | H16 | 179.9° | 179.3° |
| C24 | C07 | C08 | H17 | 137.4° | 85.8° |
| C24 | C07 | C08 | H25 | 104.8° | 154.3° |
| C11 | C10 | C09 | C08 | 164.5° | 145.4° |
| C11 | C10 | C09 | H18 | 43.5° | 93.8° |
| C11 | C10 | C09 | H26 | 74.5° | 24.5° |
| C06 | C07 | C08 | C09 | 164.2° | 146.9° |
| C06 | C07 | C08 | H17 | 43.0° | 93.0° |
| C06 | C07 | C08 | H25 | 74.7° | 26.8° |
| C07 | C08 | C09 | C10 | 23.4° | 48.1° |
| C07 | C08 | C09 | H17 | 121.1° | 120.1° |
| C07 | C08 | C09 | H25 | 121.1° | 120.1° |
| C08 | C07 | C06 | H16 | 0.3° | 1.8° |
| C07 | C08 | H17 | H25 | 116.5° | 119.9° |
| C07 | C08 | C09 | H18 | 144.5° | 72.7° |
| C07 | C08 | C09 | H26 | 97.6° | 168.9° |
| C10 | C09 | C08 | H18 | 121.0° | 120.8° |
| C10 | C09 | C08 | H26 | 121.0° | 120.8° |
| C10 | C09 | C08 | H17 | 144.6° | 72.0° |
| C10 | C09 | H18 | H26 | 116.7° | 118.4° |
| C09 | C10 | C11 | H19 | 0.1° | 1.3° |
| C10 | C09 | C08 | H25 | 97.7° | 168.2° |
| C09 | C08 | H17 | H25 | 116.4° | 119.9° |
| C08 | C09 | H18 | H26 | 116.7° | 118.4° |
| H3 | C20 | H4 | H5 | 119.9° | 120.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H9 | C01 | C02 | H12 | 59.0° | 60.0° |
| H9 | C01 | C02 | H13 | 59.0° | 60.1° |
| H10 | C01 | C02 | H12 | 60.9° | 60.0° |
| H10 | C01 | C02 | H13 | 179.0° | 180.0° |
| H11 | C01 | C02 | H12 | 179.1° | 180.0° |
| H11 | C01 | C02 | H13 | 61.0° | 60.0° |
| H12 | C02 | C03 | H14 | 137.2° | 179.9° |
| H12 | C02 | C03 | H15 | 20.4° | 60.0° |
| H13 | C02 | C03 | H14 | 104.8° | 60.0° |
| H13 | C02 | C03 | H15 | 138.5° | 180.0° |
| H17 | C08 | C09 | H18 | 94.4° | 167.2° |
| H17 | C08 | C09 | H26 | 23.5° | 48.8° |
| H18 | C09 | C08 | H25 | 23.4° | 47.3° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
| H25 | C08 | C09 | H26 | 141.3° | 71.0° |
