L8T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | C4 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C9 | sing | 1.52Å | 1.48Å | |
| C4 | C8 | sing | 1.52Å | 1.50Å | |
| S5 | C6 | sing | 1.70Å | 1.71Å | Aromatic |
| S5 | C9 | sing | 1.76Å | 1.67Å | Aromatic |
| C6 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | N15 | sing | 1.38Å | 1.37Å | |
| C7 | C8 | sing | 1.45Å | 1.45Å | Aromatic |
| C7 | C10 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | doub | 1.34Å | 1.40Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.39Å | |
| C10 | O12 | doub | 1.22Å | 1.23Å | |
| O11 | C13 | sing | 1.45Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| N15 | C16 | sing | 1.35Å | 1.36Å | |
| C16 | O17 | doub | 1.22Å | 1.27Å | |
| C16 | C21 | sing | 1.48Å | 1.46Å | |
| C18 | O19 | doub | 1.21Å | 1.33Å | |
| C18 | O20 | sing | 1.35Å | 1.24Å | |
| C18 | C22 | sing | 1.47Å | 1.45Å | |
| C21 | C22 | doub | 1.34Å | 1.35Å | |
| C21 | C25 | sing | 1.51Å | 1.51Å | |
| C22 | C23 | sing | 1.51Å | 1.49Å | |
| C23 | C24 | sing | 1.54Å | 1.58Å | |
| C24 | C25 | sing | 1.55Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| O20 | H15 | sing | 0.97Å | 0.95Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 115.8° | 109.2° |
| C1 | C2 | C3 | 114.5° | 109.0° |
| C2 | C1 | H1 | 107.9° | 109.6° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C1 | C2 | H3 | 108.2° | 109.6° |
| C1 | C2 | H4 | 108.2° | 109.5° |
| C1 | C4 | C8 | 113.3° | 108.7° |
| C4 | C1 | H1 | 107.9° | 109.5° |
| C4 | C1 | H2 | 107.9° | 109.5° |
| C1 | C4 | H7 | 108.5° | 109.6° |
| C1 | C4 | H8 | 108.5° | 109.5° |
| C2 | C3 | C9 | 110.0° | 108.7° |
| C3 | C2 | H3 | 108.2° | 109.6° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.6° |
| C2 | C3 | H6 | 109.3° | 109.6° |
| C3 | C9 | S5 | 124.6° | 124.8° |
| C3 | C9 | C8 | 126.8° | 124.3° |
| C9 | C3 | H5 | 109.3° | 109.6° |
| C9 | C3 | H6 | 109.3° | 109.6° |
| C4 | C8 | C7 | 126.6° | 124.0° |
| C4 | C8 | C9 | 120.1° | 123.5° |
| C8 | C4 | H7 | 108.5° | 109.6° |
| C8 | C4 | H8 | 108.5° | 109.6° |
| C6 | S5 | C9 | 96.9° | 92.7° |
| S5 | C6 | C7 | 109.0° | 110.7° |
| S5 | C6 | N15 | 125.8° | 124.7° |
| S5 | C9 | C8 | 108.5° | 110.8° |
| C7 | C6 | N15 | 125.0° | 124.6° |
| C6 | C7 | C8 | 112.3° | 113.3° |
| C6 | C7 | C10 | 124.0° | 123.4° |
| C6 | N15 | C16 | 123.0° | 120.0° |
| C6 | N15 | H14 | 118.5° | 120.1° |
| C8 | C7 | C10 | 123.7° | 123.4° |
| C7 | C8 | C9 | 113.2° | 112.4° |
| C7 | C10 | O11 | 116.2° | 120.0° |
| C7 | C10 | O12 | 127.2° | 120.0° |
| O11 | C10 | O12 | 116.5° | 120.0° |
| C10 | O11 | C13 | 117.5° | 116.9° |
| O11 | C13 | C14 | 109.5° | 109.4° |
| O11 | C13 | H9 | 109.4° | 109.5° |
| O11 | C13 | H10 | 109.5° | 109.5° |
| C14 | C13 | H9 | 109.5° | 109.5° |
| C14 | C13 | H10 | 109.4° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.4° | 109.5° |
| N15 | C16 | O17 | 120.9° | 120.0° |
| N15 | C16 | C21 | 116.6° | 120.0° |
| C16 | N15 | H14 | 118.5° | 120.0° |
| O17 | C16 | C21 | 122.5° | 120.0° |
| C16 | C21 | C22 | 124.7° | 124.7° |
| C16 | C21 | C25 | 122.5° | 124.7° |
| O19 | C18 | O20 | 122.8° | 120.0° |
| O19 | C18 | C22 | 109.0° | 120.0° |
| O20 | C18 | C22 | 128.1° | 120.0° |
| C18 | O20 | H15 | 109.5° | 117.0° |
| C18 | C22 | C21 | 128.1° | 124.8° |
| C18 | C22 | C23 | 121.0° | 124.7° |
| C22 | C21 | C25 | 112.8° | 110.5° |
| C21 | C22 | C23 | 110.5° | 110.5° |
| C21 | C25 | C24 | 103.7° | 104.8° |
| C21 | C25 | H20 | 110.9° | 110.4° |
| C21 | C25 | H21 | 110.9° | 110.3° |
| C22 | C23 | C24 | 104.1° | 104.9° |
| C22 | C23 | H16 | 110.8° | 110.3° |
| C22 | C23 | H17 | 110.8° | 110.3° |
| C23 | C24 | C25 | 104.1° | 101.8° |
| C24 | C23 | H16 | 110.8° | 110.3° |
| C24 | C23 | H17 | 110.8° | 110.3° |
| C23 | C24 | H18 | 110.8° | 110.9° |
| C23 | C24 | H19 | 110.8° | 111.0° |
| C25 | C24 | H18 | 110.8° | 111.2° |
| C25 | C24 | H19 | 110.8° | 110.8° |
| C24 | C25 | H20 | 110.9° | 110.5° |
| C24 | C25 | H21 | 110.9° | 110.3° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.5° | 109.7° |
| H7 | C4 | H8 | 109.5° | 109.8° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.4° | 110.4° |
| H18 | C24 | H19 | 109.4° | 110.8° |
| H20 | C25 | H21 | 109.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 120.9° | 120.0° |
| C2 | C1 | C4 | H2 | 120.9° | 119.9° |
| C1 | C2 | C3 | H3 | 120.7° | 119.9° |
| C1 | C2 | C3 | H4 | 120.7° | 119.8° |
| C1 | C2 | C3 | C9 | 39.4° | 50.0° |
| C2 | C1 | C4 | C8 | 35.8° | 50.6° |
| C2 | C1 | H1 | H2 | 117.1° | 120.1° |
| C1 | C2 | H3 | H4 | 117.7° | 120.2° |
| C1 | C2 | C3 | H5 | 159.5° | 169.8° |
| C1 | C2 | C3 | H6 | 80.7° | 69.8° |
| C2 | C1 | C4 | H7 | 156.4° | 170.4° |
| C2 | C1 | C4 | H8 | 84.7° | 69.1° |
| C4 | C1 | C2 | C3 | 53.7° | 70.4° |
| C1 | C4 | C8 | H7 | 120.5° | 119.8° |
| C1 | C4 | C8 | H8 | 120.6° | 119.7° |
| C1 | C4 | C8 | C7 | 169.6° | 162.8° |
| C1 | C4 | C8 | C9 | 8.2° | 17.1° |
| C4 | C1 | H1 | H2 | 117.2° | 120.1° |
| C4 | C1 | C2 | H3 | 67.1° | 49.5° |
| C4 | C1 | C2 | H4 | 174.4° | 169.8° |
| C1 | C4 | H7 | H8 | 118.2° | 120.4° |
| C2 | C3 | C9 | H5 | 120.1° | 119.8° |
| C2 | C3 | C9 | H6 | 120.1° | 119.8° |
| C2 | C3 | C9 | S5 | 163.3° | 163.3° |
| C2 | C3 | C9 | C8 | 12.7° | 16.6° |
| C3 | C2 | C1 | H1 | 67.3° | 49.6° |
| C3 | C2 | C1 | H2 | 174.6° | 169.7° |
| C3 | C2 | H3 | H4 | 117.7° | 120.2° |
| C2 | C3 | H5 | H6 | 119.7° | 120.4° |
| C3 | C9 | C8 | C4 | 3.0° | 0.0° |
| C3 | C9 | S5 | C6 | 179.6° | 180.0° |
| C3 | C9 | S5 | C8 | 176.6° | 180.0° |
| C3 | C9 | C8 | C7 | 179.0° | 180.0° |
| C9 | C3 | C2 | H3 | 81.3° | 69.9° |
| C9 | C3 | C2 | H4 | 160.1° | 169.8° |
| C9 | C3 | H5 | H6 | 119.8° | 120.4° |
| C4 | C8 | C9 | S5 | 179.5° | 180.0° |
| C4 | C8 | C7 | C6 | 178.4° | 180.0° |
| C4 | C8 | C7 | C9 | 177.9° | 179.9° |
| C4 | C8 | C7 | C10 | 1.9° | 0.1° |
| C8 | C4 | C1 | H1 | 85.1° | 69.3° |
| C8 | C4 | C1 | H2 | 156.7° | 170.5° |
| C8 | C4 | H7 | H8 | 118.2° | 120.4° |
| S5 | C6 | C7 | N15 | 173.8° | 180.0° |
| S5 | C6 | C7 | C8 | 1.6° | 0.1° |
| S5 | C6 | C7 | C10 | 178.1° | 180.0° |
| C6 | S5 | C9 | C8 | 2.9° | 0.0° |
| S5 | C6 | N15 | C16 | 6.0° | 0.0° |
| S5 | C6 | N15 | H14 | 174.0° | 180.0° |
| C9 | S5 | C6 | C7 | 2.7° | 0.0° |
| C9 | S5 | C6 | N15 | 171.0° | 180.0° |
| S5 | C9 | C8 | C7 | 2.4° | 0.1° |
| S5 | C9 | C3 | H5 | 43.2° | 43.6° |
| S5 | C9 | C3 | H6 | 76.6° | 76.9° |
| C6 | C7 | C8 | C10 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.1° |
| C6 | C7 | C10 | O11 | 0.6° | 89.9° |
| C6 | C7 | C10 | O12 | 179.3° | 90.1° |
| C7 | C6 | N15 | C16 | 178.7° | 179.9° |
| C7 | C6 | N15 | H14 | 1.3° | 0.1° |
| N15 | C6 | C7 | C8 | 172.2° | 180.0° |
| N15 | C6 | C7 | C10 | 8.1° | 0.1° |
| C6 | N15 | C16 | H14 | 180.0° | 180.0° |
| C6 | N15 | C16 | O17 | 6.6° | 0.0° |
| C6 | N15 | C16 | C21 | 172.6° | 180.0° |
| C8 | C7 | C10 | O11 | 179.7° | 90.0° |
| C8 | C7 | C10 | O12 | 0.4° | 90.0° |
| C7 | C8 | C4 | H7 | 49.0° | 43.1° |
| C7 | C8 | C4 | H8 | 69.9° | 77.5° |
| C10 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | C10 | O11 | O12 | 179.9° | 180.0° |
| C7 | C10 | O11 | C13 | 179.0° | 180.0° |
| C8 | C9 | C3 | H5 | 132.8° | 136.4° |
| C8 | C9 | C3 | H6 | 107.4° | 103.2° |
| C9 | C8 | C4 | H7 | 128.8° | 136.8° |
| C9 | C8 | C4 | H8 | 112.4° | 102.6° |
| C10 | O11 | C13 | C14 | 177.9° | 180.0° |
| C10 | O11 | C13 | H9 | 57.9° | 60.1° |
| C10 | O11 | C13 | H10 | 62.1° | 60.0° |
| O12 | C10 | O11 | C13 | 1.0° | 0.0° |
| O11 | C13 | C14 | H9 | 120.0° | 120.0° |
| O11 | C13 | C14 | H10 | 120.0° | 120.0° |
| O11 | C13 | H9 | H10 | 120.0° | 120.0° |
| O11 | C13 | C14 | H11 | 180.0° | 60.0° |
| O11 | C13 | C14 | H12 | 60.0° | 180.0° |
| O11 | C13 | C14 | H13 | 60.0° | 60.0° |
| C14 | C13 | H9 | H10 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| N15 | C16 | O17 | C21 | 179.1° | 180.0° |
| N15 | C16 | C21 | C22 | 175.5° | 75.7° |
| N15 | C16 | C21 | C25 | 2.2° | 104.7° |
| O17 | C16 | C21 | C22 | 3.6° | 104.3° |
| O17 | C16 | C21 | C25 | 178.7° | 75.3° |
| O17 | C16 | N15 | H14 | 173.4° | 180.0° |
| C16 | C21 | C22 | C18 | 0.7° | 0.0° |
| C16 | C21 | C22 | C25 | 177.9° | 179.7° |
| C16 | C21 | C22 | C23 | 173.7° | 180.0° |
| C16 | C21 | C25 | C24 | 171.8° | 163.2° |
| C21 | C16 | N15 | H14 | 7.4° | 0.0° |
| C16 | C21 | C25 | H20 | 69.1° | 77.8° |
| C16 | C21 | C25 | H21 | 52.7° | 44.5° |
| O19 | C18 | O20 | C22 | 177.2° | 180.0° |
| O19 | C18 | C22 | C21 | 90.4° | 5.5° |
| O19 | C18 | C22 | C23 | 82.0° | 174.5° |
| O19 | C18 | O20 | H15 | 0.0° | 0.0° |
| O20 | C18 | C22 | C21 | 87.0° | 174.5° |
| O20 | C18 | C22 | C23 | 100.6° | 5.5° |
| C18 | C22 | C21 | C23 | 173.0° | 180.0° |
| C18 | C22 | C21 | C25 | 177.2° | 179.7° |
| C18 | C22 | C23 | C24 | 170.0° | 163.3° |
| C22 | C18 | O20 | H15 | 177.2° | 180.0° |
| C18 | C22 | C23 | H16 | 50.8° | 44.4° |
| C18 | C22 | C23 | H17 | 70.8° | 77.9° |
| C21 | C22 | C23 | C24 | 16.4° | 16.7° |
| C22 | C21 | C25 | C24 | 10.3° | 17.1° |
| C21 | C22 | C23 | H16 | 135.5° | 135.5° |
| C21 | C22 | C23 | H17 | 102.8° | 102.2° |
| C22 | C21 | C25 | H20 | 108.8° | 101.9° |
| C22 | C21 | C25 | H21 | 129.4° | 135.8° |
| C25 | C21 | C22 | C23 | 4.2° | 0.3° |
| C21 | C25 | C24 | C23 | 19.2° | 25.6° |
| C21 | C25 | C24 | H20 | 119.1° | 118.9° |
| C21 | C25 | C24 | H21 | 119.1° | 118.7° |
| C21 | C25 | C24 | H18 | 100.0° | 92.6° |
| C21 | C25 | C24 | H19 | 138.3° | 143.7° |
| C21 | C25 | H20 | H21 | 122.7° | 122.2° |
| C22 | C23 | C24 | H16 | 119.2° | 118.9° |
| C22 | C23 | C24 | H17 | 119.2° | 118.9° |
| C22 | C23 | C24 | C25 | 21.7° | 25.5° |
| C22 | C23 | H16 | H17 | 122.5° | 122.3° |
| C22 | C23 | C24 | H18 | 97.5° | 92.9° |
| C22 | C23 | C24 | H19 | 140.8° | 143.5° |
| C23 | C24 | C25 | H18 | 119.2° | 118.2° |
| C23 | C24 | C25 | H19 | 119.1° | 118.1° |
| C24 | C23 | H16 | H17 | 122.5° | 122.2° |
| C23 | C24 | H18 | H19 | 122.5° | 123.8° |
| C23 | C24 | C25 | H20 | 99.9° | 93.3° |
| C23 | C24 | C25 | H21 | 138.3° | 144.4° |
| C25 | C24 | C23 | H16 | 140.8° | 144.4° |
| C25 | C24 | C23 | H17 | 97.5° | 93.4° |
| C25 | C24 | H18 | H19 | 122.5° | 123.7° |
| C24 | C25 | H20 | H21 | 122.6° | 122.3° |
| H1 | C1 | C2 | H3 | 172.0° | 169.5° |
| H1 | C1 | C2 | H4 | 53.5° | 70.2° |
| H1 | C1 | C4 | H7 | 35.5° | 50.4° |
| H1 | C1 | C4 | H8 | 154.3° | 170.9° |
| H2 | C1 | C2 | H3 | 53.9° | 70.4° |
| H2 | C1 | C2 | H4 | 64.7° | 49.9° |
| H2 | C1 | C4 | H7 | 82.7° | 69.7° |
| H2 | C1 | C4 | H8 | 36.2° | 50.8° |
| H3 | C2 | C3 | H5 | 38.8° | 49.9° |
| H3 | C2 | C3 | H6 | 158.6° | 170.3° |
| H4 | C2 | C3 | H5 | 79.8° | 70.4° |
| H4 | C2 | C3 | H6 | 40.0° | 50.0° |
| H9 | C13 | C14 | H11 | 60.0° | 60.0° |
| H9 | C13 | C14 | H12 | 180.0° | 60.0° |
| H9 | C13 | C14 | H13 | 60.0° | 180.0° |
| H10 | C13 | C14 | H11 | 60.0° | 180.0° |
| H10 | C13 | C14 | H12 | 60.0° | 60.0° |
| H10 | C13 | C14 | H13 | 180.0° | 60.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H16 | C23 | C24 | H18 | 21.7° | 26.0° |
| H16 | C23 | C24 | H19 | 100.0° | 97.7° |
| H17 | C23 | C24 | H18 | 143.3° | 148.3° |
| H17 | C23 | C24 | H19 | 21.6° | 24.6° |
| H18 | C24 | C25 | H20 | 140.9° | 148.5° |
| H18 | C24 | C25 | H21 | 19.1° | 26.2° |
| H19 | C24 | C25 | H20 | 19.2° | 24.8° |
| H19 | C24 | C25 | H21 | 102.6° | 97.6° |
