L8R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S06 | C05 | sing | 1.76Å | 1.75Å | Aromatic |
| S06 | C07 | sing | 1.70Å | 1.79Å | Aromatic |
| C05 | C04 | doub | 1.33Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.59Å | |
| C07 | C24 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C24 | sing | 1.39Å | 1.52Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.50Å | |
| C09 | C10 | sing | 1.50Å | 1.52Å | |
| C24 | C23 | sing | 1.49Å | 1.49Å | |
| C02 | C03 | sing | 1.53Å | 1.56Å | |
| C02 | C01 | sing | 1.53Å | 1.55Å | |
| C23 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | N22 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| N22 | C13 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | S14 | sing | 1.76Å | 1.86Å | |
| C15 | S14 | sing | 1.81Å | 1.93Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | O17 | doub | 1.21Å | 1.26Å | |
| C16 | C18 | sing | 1.51Å | 1.55Å | |
| C19 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C21 | sing | 1.53Å | 1.54Å | |
| 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 | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C02 | H21 | sing | 1.09Å | 1.10Å | |
| C03 | H22 | sing | 1.09Å | 1.10Å | |
| C08 | H23 | sing | 1.09Å | 1.10Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | S06 | C07 | 98.7° | 91.9° |
| S06 | C05 | C04 | 107.7° | 109.8° |
| S06 | C05 | H14 | 126.2° | 125.0° |
| S06 | C07 | C08 | 131.9° | 127.0° |
| S06 | C07 | C24 | 104.5° | 110.5° |
| C05 | C04 | C24 | 113.1° | 114.3° |
| C05 | C04 | C03 | 119.4° | 122.9° |
| C04 | C05 | H14 | 126.1° | 125.1° |
| C07 | C08 | C09 | 116.5° | 109.8° |
| C08 | C07 | C24 | 123.7° | 122.5° |
| C07 | C08 | H15 | 107.7° | 109.4° |
| C07 | C08 | H23 | 107.7° | 109.4° |
| C08 | C09 | C10 | 114.6° | 111.8° |
| C09 | C08 | H15 | 107.7° | 109.5° |
| C08 | C09 | H16 | 108.2° | 109.0° |
| C09 | C08 | H23 | 107.6° | 109.4° |
| C08 | C09 | H24 | 108.2° | 109.0° |
| C07 | C24 | C04 | 116.0° | 113.4° |
| C07 | C24 | C23 | 117.8° | 119.2° |
| C24 | C04 | C03 | 127.5° | 122.8° |
| C04 | C24 | C23 | 126.1° | 127.3° |
| C04 | C03 | C02 | 116.2° | 109.5° |
| C04 | C03 | H13 | 107.7° | 109.4° |
| C04 | C03 | H22 | 107.8° | 109.5° |
| C09 | C10 | C23 | 121.9° | 121.1° |
| C09 | C10 | C11 | 120.6° | 120.9° |
| C10 | C09 | H16 | 108.2° | 109.0° |
| C10 | C09 | H24 | 108.2° | 109.0° |
| C24 | C23 | C10 | 123.7° | 117.9° |
| C24 | C23 | N22 | 115.6° | 122.0° |
| C03 | C02 | C01 | 115.9° | 109.5° |
| C03 | C02 | H12 | 107.9° | 109.5° |
| C02 | C03 | H13 | 107.8° | 109.5° |
| C03 | C02 | H21 | 107.8° | 109.5° |
| C02 | C03 | H22 | 107.8° | 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° | 109.4° |
| C01 | C02 | H21 | 107.9° | 109.4° |
| C10 | C23 | N22 | 120.7° | 120.1° |
| C23 | C10 | C11 | 117.6° | 118.0° |
| C23 | N22 | C13 | 119.2° | 119.9° |
| C10 | C11 | N12 | 120.1° | 119.0° |
| C10 | C11 | H17 | 119.9° | 120.6° |
| N22 | C13 | N12 | 122.2° | 121.6° |
| N22 | C13 | S14 | 116.7° | 119.2° |
| C11 | N12 | C13 | 120.2° | 121.4° |
| N12 | C11 | H17 | 120.0° | 120.5° |
| N12 | C13 | S14 | 121.0° | 119.2° |
| C13 | S14 | C15 | 113.3° | 100.0° |
| S14 | C15 | C16 | 119.7° | 109.5° |
| S14 | C15 | H1 | 106.9° | 109.4° |
| S14 | C15 | H2 | 106.8° | 109.5° |
| C15 | C16 | O17 | 117.6° | 120.1° |
| C15 | C16 | C18 | 127.0° | 120.0° |
| C16 | C15 | H1 | 106.8° | 109.5° |
| C16 | C15 | H2 | 106.9° | 109.5° |
| C20 | C18 | C16 | 108.2° | 109.5° |
| C20 | C18 | C19 | 108.7° | 109.4° |
| C20 | C18 | C21 | 109.5° | 109.5° |
| C18 | C20 | H3 | 109.5° | 109.4° |
| C18 | C20 | H4 | 109.5° | 109.5° |
| C18 | C20 | H5 | 109.4° | 109.5° |
| O17 | C16 | C18 | 115.4° | 119.9° |
| C16 | C18 | C19 | 113.8° | 109.4° |
| C16 | C18 | C21 | 107.7° | 109.5° |
| C19 | C18 | C21 | 108.8° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.4° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C21 | H6 | 109.5° | 109.4° |
| C18 | C21 | H7 | 109.4° | 109.5° |
| C18 | C21 | H8 | 109.5° | 109.5° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H12 | C02 | H21 | 109.4° | 109.5° |
| H13 | C03 | H22 | 109.4° | 109.5° |
| H15 | C08 | H23 | 109.5° | 109.4° |
| H16 | C09 | H24 | 109.4° | 109.0° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S06 | C05 | C04 | H14 | 180.0° | 180.0° |
| C05 | S06 | C07 | C08 | 180.0° | 178.3° |
| C05 | S06 | C07 | C24 | 0.3° | 1.4° |
| S06 | C05 | C04 | C24 | 0.3° | 0.5° |
| S06 | C05 | C04 | C03 | 179.7° | 179.5° |
| C07 | S06 | C05 | C04 | 0.4° | 0.5° |
| S06 | C07 | C08 | C24 | 179.6° | 179.7° |
| S06 | C07 | C08 | C09 | 169.4° | 147.6° |
| S06 | C07 | C24 | C04 | 0.2° | 2.0° |
| S06 | C07 | C24 | C23 | 179.9° | 179.2° |
| C07 | S06 | C05 | H14 | 179.6° | 179.5° |
| S06 | C07 | C08 | H15 | 69.5° | 92.3° |
| S06 | C07 | C08 | H23 | 48.4° | 27.6° |
| C05 | C04 | C24 | C07 | 0.1° | 1.7° |
| C05 | C04 | C24 | C03 | 179.3° | 180.0° |
| C05 | C04 | C24 | C23 | 179.8° | 179.7° |
| C05 | C04 | C03 | C02 | 7.0° | 95.0° |
| C05 | C04 | C03 | H13 | 114.0° | 145.0° |
| C05 | C04 | C03 | H22 | 128.0° | 25.0° |
| C07 | C08 | C09 | H15 | 121.0° | 120.1° |
| C07 | C08 | C09 | H23 | 121.0° | 120.1° |
| C08 | C07 | C24 | C04 | 179.9° | 177.7° |
| C07 | C08 | C09 | C10 | 15.6° | 47.1° |
| C08 | C07 | C24 | C23 | 0.2° | 1.0° |
| C07 | C08 | H15 | H23 | 116.8° | 119.9° |
| C07 | C08 | C09 | H16 | 136.4° | 73.5° |
| C07 | C08 | C09 | H24 | 105.1° | 167.6° |
| C09 | C08 | C07 | C24 | 11.0° | 32.7° |
| C08 | C09 | C10 | H16 | 120.8° | 120.6° |
| C08 | C09 | C10 | H24 | 120.8° | 120.6° |
| C08 | C09 | C10 | C23 | 10.9° | 34.9° |
| C08 | C09 | C10 | C11 | 169.5° | 146.2° |
| C09 | C08 | H15 | H23 | 116.8° | 119.8° |
| C08 | C09 | H16 | H24 | 117.6° | 118.9° |
| C07 | C24 | C04 | C23 | 179.9° | 178.6° |
| C07 | C24 | C04 | C03 | 179.4° | 178.3° |
| C07 | C24 | C23 | C10 | 5.8° | 15.6° |
| C07 | C24 | C23 | N22 | 174.0° | 164.0° |
| C24 | C07 | C08 | H15 | 110.1° | 87.4° |
| C24 | C07 | C08 | H23 | 132.0° | 152.8° |
| C24 | C04 | C03 | C02 | 172.3° | 85.0° |
| C04 | C24 | C23 | C10 | 174.1° | 165.9° |
| C04 | C24 | C23 | N22 | 6.0° | 14.5° |
| C24 | C04 | C03 | H13 | 66.7° | 35.0° |
| C24 | C04 | C05 | H14 | 179.7° | 179.4° |
| C24 | C04 | C03 | H22 | 51.3° | 155.0° |
| C03 | C04 | C24 | C23 | 0.5° | 0.3° |
| C04 | C03 | C02 | H13 | 121.0° | 120.0° |
| C04 | C03 | C02 | H22 | 121.0° | 120.0° |
| C04 | C03 | C02 | C01 | 168.0° | 180.0° |
| C04 | C03 | C02 | H12 | 71.0° | 60.0° |
| C04 | C03 | H13 | H22 | 116.9° | 120.0° |
| C03 | C04 | C05 | H14 | 0.3° | 0.6° |
| C04 | C03 | C02 | H21 | 47.1° | 60.1° |
| C09 | C10 | C23 | C24 | 0.2° | 2.7° |
| C09 | C10 | C23 | C11 | 179.7° | 178.9° |
| C09 | C10 | C23 | N22 | 180.0° | 177.8° |
| C09 | C10 | C11 | N12 | 179.9° | 178.4° |
| C10 | C09 | C08 | H15 | 105.4° | 73.0° |
| C10 | C09 | H16 | H24 | 117.7° | 118.9° |
| C09 | C10 | C11 | H17 | 0.1° | 1.6° |
| C10 | C09 | C08 | H23 | 136.6° | 167.1° |
| C24 | C23 | C10 | N22 | 179.8° | 179.6° |
| C24 | C23 | C10 | C11 | 179.9° | 178.4° |
| C24 | C23 | N22 | C13 | 180.0° | 178.6° |
| C03 | C02 | C01 | H12 | 121.0° | 120.0° |
| C03 | C02 | C01 | H21 | 120.9° | 120.0° |
| C03 | C02 | C01 | H9 | 180.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 180.0° |
| C03 | C02 | H12 | H21 | 117.1° | 120.1° |
| C02 | C03 | H13 | H22 | 117.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | H12 | H21 | 117.1° | 119.9° |
| C01 | C02 | C03 | H13 | 47.0° | 60.0° |
| C01 | C02 | C03 | H22 | 71.0° | 60.0° |
| C10 | C23 | N22 | C13 | 0.2° | 1.0° |
| C23 | C10 | C11 | N12 | 0.3° | 0.5° |
| C23 | C10 | C09 | H16 | 131.6° | 85.7° |
| C23 | C10 | C11 | H17 | 179.7° | 179.5° |
| C23 | C10 | C09 | H24 | 109.9° | 155.4° |
| N22 | C23 | C10 | C11 | 0.3° | 1.2° |
| C23 | N22 | C13 | N12 | 0.0° | 0.1° |
| C23 | N22 | C13 | S14 | 179.8° | 180.0° |
| C10 | C11 | N12 | H17 | 180.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.1° | 0.4° |
| C11 | C10 | C09 | H16 | 48.7° | 93.2° |
| C11 | C10 | C09 | H24 | 69.8° | 25.7° |
| N22 | C13 | N12 | C11 | 0.0° | 0.6° |
| N22 | C13 | N12 | S14 | 179.8° | 180.0° |
| N22 | C13 | S14 | C15 | 12.6° | 180.0° |
| C11 | N12 | C13 | S14 | 179.8° | 179.4° |
| N12 | C13 | S14 | C15 | 167.2° | 0.0° |
| C13 | N12 | C11 | H17 | 179.9° | 179.7° |
| C13 | S14 | C15 | C16 | 131.7° | 180.0° |
| C13 | S14 | C15 | H1 | 106.9° | 60.0° |
| C13 | S14 | C15 | H2 | 10.2° | 60.0° |
| S14 | C15 | C16 | H1 | 121.4° | 120.0° |
| S14 | C15 | C16 | H2 | 121.5° | 120.0° |
| S14 | C15 | C16 | O17 | 40.9° | 0.0° |
| S14 | C15 | C16 | C18 | 138.8° | 180.0° |
| S14 | C15 | H1 | H2 | 115.4° | 119.9° |
| C15 | C16 | C18 | C20 | 13.4° | 180.0° |
| C15 | C16 | O17 | C18 | 179.7° | 179.9° |
| C15 | C16 | C18 | C19 | 134.3° | 60.0° |
| C15 | C16 | C18 | C21 | 104.9° | 59.9° |
| C16 | C15 | H1 | H2 | 115.4° | 120.1° |
| C20 | C18 | C16 | O17 | 167.0° | 0.1° |
| C20 | C18 | C16 | C19 | 120.9° | 120.0° |
| C20 | C18 | C16 | C21 | 118.3° | 120.1° |
| C20 | C18 | C19 | C21 | 119.2° | 120.0° |
| C18 | C20 | H3 | H4 | 120.0° | 119.9° |
| C18 | C20 | H3 | H5 | 120.0° | 120.0° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C18 | C21 | H6 | 180.0° | 60.1° |
| C20 | C18 | C21 | H7 | 60.0° | 180.0° |
| C20 | C18 | C21 | H8 | 60.0° | 59.9° |
| C20 | C18 | C19 | H18 | 180.0° | 60.1° |
| C20 | C18 | C19 | H19 | 60.0° | 180.0° |
| C20 | C18 | C19 | H20 | 60.0° | 60.0° |
| O17 | C16 | C18 | C19 | 46.1° | 120.0° |
| O17 | C16 | C18 | C21 | 74.7° | 120.0° |
| O17 | C16 | C15 | H1 | 162.3° | 120.0° |
| O17 | C16 | C15 | H2 | 80.6° | 120.0° |
| C16 | C18 | C19 | C21 | 120.1° | 120.0° |
| C18 | C16 | C15 | H1 | 17.3° | 60.1° |
| C18 | C16 | C15 | H2 | 99.8° | 60.0° |
| C16 | C18 | C20 | H3 | 180.0° | 60.1° |
| C16 | C18 | C20 | H4 | 60.0° | 180.0° |
| C16 | C18 | C20 | H5 | 60.0° | 59.9° |
| C16 | C18 | C21 | H6 | 62.5° | 60.0° |
| C16 | C18 | C21 | H7 | 57.5° | 60.0° |
| C16 | C18 | C21 | H8 | 177.5° | 180.0° |
| C16 | C18 | C19 | H18 | 59.3° | 179.9° |
| C16 | C18 | C19 | H19 | 179.3° | 60.0° |
| C16 | C18 | C19 | H20 | 60.7° | 60.0° |
| C19 | C18 | C20 | H3 | 56.0° | 180.0° |
| C19 | C18 | C20 | H4 | 176.0° | 60.0° |
| C19 | C18 | C20 | H5 | 64.0° | 60.0° |
| C19 | C18 | C21 | H6 | 61.3° | 180.0° |
| C19 | C18 | C21 | H7 | 178.7° | 60.0° |
| C19 | C18 | C21 | H8 | 58.7° | 60.0° |
| C18 | C19 | H18 | H19 | 120.0° | 119.9° |
| C18 | C19 | H18 | H20 | 120.0° | 120.0° |
| C18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C21 | C18 | C20 | H3 | 62.8° | 60.0° |
| C21 | C18 | C20 | H4 | 57.2° | 59.9° |
| C21 | C18 | C20 | H5 | 177.2° | 180.0° |
| C18 | C21 | H6 | H7 | 120.0° | 120.0° |
| C18 | C21 | H6 | H8 | 120.0° | 120.0° |
| C18 | C21 | H7 | H8 | 120.0° | 120.0° |
| C21 | C18 | C19 | H18 | 60.8° | 60.0° |
| C21 | C18 | C19 | H19 | 59.2° | 59.9° |
| C21 | C18 | C19 | H20 | 179.2° | 180.0° |
| H3 | C20 | H4 | H5 | 120.0° | 120.1° |
| H6 | C21 | H7 | H8 | 120.0° | 120.0° |
| H9 | C01 | H10 | H11 | 119.9° | 120.0° |
| H9 | C01 | C02 | H12 | 59.0° | 60.1° |
| H9 | C01 | C02 | H21 | 59.1° | 179.9° |
| H10 | C01 | C02 | H12 | 179.1° | 180.0° |
| H10 | C01 | C02 | H21 | 61.0° | 60.0° |
| H11 | C01 | C02 | H12 | 61.0° | 60.0° |
| H11 | C01 | C02 | H21 | 179.1° | 60.0° |
| H12 | C02 | C03 | H13 | 168.0° | NaN° |
| H12 | C02 | C03 | H22 | 50.0° | 60.0° |
| H13 | C03 | C02 | H21 | 73.9° | 59.9° |
| H15 | C08 | C09 | H16 | 15.4° | 166.4° |
| H15 | C08 | C09 | H24 | 133.8° | 47.5° |
| H16 | C09 | C08 | H23 | 102.6° | 46.6° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C02 | C03 | H22 | 168.1° | 179.9° |
| H23 | C08 | C09 | H24 | 15.9° | 72.3° |
