1LS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| N21 | C26 | sing | 1.47Å | 1.48Å | |
| N21 | S18 | sing | 1.66Å | 1.65Å | |
| O20 | S18 | doub | 1.42Å | 1.41Å | |
| S18 | O19 | doub | 1.42Å | 1.42Å | |
| S18 | C15 | sing | 1.76Å | 1.77Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.40Å | |
| N11 | C9 | sing | 1.35Å | 1.35Å | |
| S10 | C9 | doub | 1.71Å | 1.72Å | |
| C9 | N8 | sing | 1.35Å | 1.35Å | |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å | |
| N11 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 108.7° | 109.3° |
| C23 | C24 | C25 | 107.9° | 109.5° |
| C23 | C24 | H9 | 109.8° | 109.5° |
| C23 | C24 | H10 | 109.8° | 109.4° |
| C24 | C23 | H19 | 109.7° | 109.5° |
| C24 | C23 | H20 | 109.7° | 109.5° |
| C23 | C22 | N21 | 111.9° | 108.8° |
| C23 | C22 | H7 | 108.9° | 109.6° |
| C23 | C22 | H8 | 108.9° | 109.7° |
| C22 | C23 | H19 | 109.7° | 109.5° |
| C22 | C23 | H20 | 109.6° | 109.5° |
| C24 | C25 | C26 | 109.9° | 109.3° |
| C25 | C24 | H9 | 109.9° | 109.5° |
| C25 | C24 | H10 | 109.9° | 109.4° |
| C24 | C25 | H21 | 109.3° | 109.5° |
| C24 | C25 | H22 | 109.4° | 109.4° |
| C22 | N21 | C26 | 122.9° | 118.7° |
| C22 | N21 | S18 | 118.8° | 120.6° |
| N21 | C22 | H7 | 108.8° | 109.6° |
| N21 | C22 | H8 | 108.9° | 109.6° |
| C25 | C26 | N21 | 113.4° | 108.8° |
| C25 | C26 | H11 | 108.5° | 109.6° |
| C25 | C26 | H12 | 108.5° | 109.7° |
| C26 | C25 | H21 | 109.4° | 109.6° |
| C26 | C25 | H22 | 109.3° | 109.5° |
| C26 | N21 | S18 | 118.3° | 120.6° |
| N21 | C26 | H11 | 108.5° | 109.6° |
| N21 | C26 | H12 | 108.5° | 109.6° |
| N21 | S18 | O20 | 110.4° | 106.4° |
| N21 | S18 | O19 | 107.2° | 106.4° |
| N21 | S18 | C15 | 101.9° | 107.2° |
| O20 | S18 | O19 | 122.5° | 123.2° |
| O20 | S18 | C15 | 106.1° | 106.4° |
| O19 | S18 | C15 | 106.8° | 106.4° |
| S18 | C15 | C14 | 120.9° | 119.9° |
| S18 | C15 | C16 | 119.6° | 119.9° |
| C15 | C14 | C13 | 120.8° | 120.1° |
| C14 | C15 | C16 | 119.5° | 120.2° |
| C15 | C14 | H17 | 119.6° | 120.0° |
| C14 | C13 | C12 | 119.8° | 119.9° |
| C14 | C13 | H5 | 120.1° | 120.1° |
| C13 | C14 | H17 | 119.6° | 119.9° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C15 | C16 | H18 | 120.0° | 119.9° |
| C13 | C12 | C17 | 119.0° | 119.8° |
| C13 | C12 | N11 | 125.6° | 120.1° |
| C12 | C13 | H5 | 120.1° | 120.0° |
| C16 | C17 | C12 | 121.0° | 119.9° |
| C16 | C17 | H6 | 119.5° | 120.0° |
| C17 | C16 | H18 | 120.0° | 120.0° |
| C17 | C12 | N11 | 115.3° | 120.1° |
| C12 | C17 | H6 | 119.5° | 120.0° |
| C12 | N11 | C9 | 124.0° | 120.0° |
| C12 | N11 | H16 | 117.9° | 120.0° |
| N11 | C9 | S10 | 121.5° | 120.0° |
| N11 | C9 | N8 | 117.9° | 120.0° |
| C9 | N11 | H16 | 118.0° | 120.0° |
| S10 | C9 | N8 | 120.6° | 120.1° |
| C9 | N8 | C7 | 120.8° | 119.9° |
| C9 | N8 | H15 | 119.6° | 120.1° |
| N8 | C7 | C3 | 109.8° | 109.4° |
| N8 | C7 | H3 | 109.4° | 109.5° |
| N8 | C7 | H4 | 109.4° | 109.4° |
| C7 | N8 | H15 | 119.6° | 120.0° |
| C7 | C3 | C2 | 121.7° | 120.4° |
| C7 | C3 | C4 | 120.3° | 120.5° |
| C3 | C7 | H3 | 109.4° | 109.5° |
| C3 | C7 | H4 | 109.4° | 109.5° |
| C2 | C3 | C4 | 118.0° | 119.1° |
| C3 | C2 | C1 | 119.2° | 118.4° |
| C3 | C2 | H14 | 120.4° | 120.8° |
| C3 | C4 | N5 | 121.5° | 120.8° |
| C3 | C4 | H1 | 119.3° | 119.6° |
| C2 | C1 | C6 | 119.0° | 119.2° |
| C2 | C1 | H13 | 120.5° | 120.4° |
| C1 | C2 | H14 | 120.4° | 120.8° |
| C4 | N5 | C6 | 122.0° | 121.7° |
| N5 | C4 | H1 | 119.3° | 119.6° |
| C1 | C6 | N5 | 120.3° | 120.7° |
| C1 | C6 | H2 | 119.9° | 119.6° |
| C6 | C1 | H13 | 120.5° | 120.4° |
| N5 | C6 | H2 | 119.9° | 119.6° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.6° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.6° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | H19 | 119.9° | 119.9° |
| C24 | C23 | C22 | H20 | 119.9° | 120.0° |
| C23 | C24 | C25 | H9 | 119.7° | 120.0° |
| C23 | C24 | C25 | H10 | 119.7° | 120.0° |
| C24 | C23 | C22 | N21 | 50.7° | 54.7° |
| C23 | C24 | C25 | C26 | 63.3° | 61.4° |
| C24 | C23 | C22 | H7 | 69.6° | 65.1° |
| C24 | C23 | C22 | H8 | 171.1° | 174.5° |
| C23 | C24 | H9 | H10 | 120.7° | 120.0° |
| C24 | C23 | H19 | H20 | 120.3° | 120.2° |
| C23 | C24 | C25 | H21 | 56.8° | 178.6° |
| C23 | C24 | C25 | H22 | 176.6° | 58.6° |
| C22 | C23 | C24 | C25 | 68.0° | 61.4° |
| C23 | C22 | N21 | H7 | 120.4° | 119.8° |
| C23 | C22 | N21 | H8 | 120.4° | 119.9° |
| C23 | C22 | N21 | C26 | 32.6° | 53.6° |
| C23 | C22 | N21 | S18 | 150.0° | 126.4° |
| C23 | C22 | H7 | H8 | 118.9° | 120.5° |
| C22 | C23 | C24 | H9 | 172.2° | 58.6° |
| C22 | C23 | C24 | H10 | 51.7° | 178.6° |
| C22 | C23 | H19 | H20 | 120.3° | 120.0° |
| C24 | C25 | C26 | H21 | 120.1° | 120.0° |
| C24 | C25 | C26 | H22 | 120.1° | 119.9° |
| C24 | C25 | C26 | N21 | 42.2° | 54.6° |
| C25 | C24 | H9 | H10 | 120.8° | 120.0° |
| C24 | C25 | C26 | H11 | 162.8° | 174.5° |
| C24 | C25 | C26 | H12 | 78.3° | 65.2° |
| C25 | C24 | C23 | H19 | 172.1° | 178.7° |
| C25 | C24 | C23 | H20 | 51.8° | 58.5° |
| C24 | C25 | H21 | H22 | 119.8° | 120.0° |
| C22 | N21 | C26 | C25 | 28.4° | 53.6° |
| C22 | N21 | C26 | S18 | 177.4° | 180.0° |
| C22 | N21 | S18 | O20 | 15.9° | 156.5° |
| C22 | N21 | S18 | O19 | 151.5° | 23.5° |
| C22 | N21 | S18 | C15 | 96.5° | 90.0° |
| N21 | C22 | H7 | H8 | 118.9° | 120.2° |
| C22 | N21 | C26 | H11 | 149.0° | 173.4° |
| C22 | N21 | C26 | H12 | 92.2° | 66.3° |
| N21 | C22 | C23 | H19 | 170.6° | 174.6° |
| N21 | C22 | C23 | H20 | 69.2° | 65.3° |
| C25 | C26 | N21 | H11 | 120.6° | 119.8° |
| C25 | C26 | N21 | H12 | 120.6° | 119.9° |
| C25 | C26 | N21 | S18 | 154.2° | 126.4° |
| C26 | C25 | C24 | H9 | 176.9° | 58.7° |
| C26 | C25 | C24 | H10 | 56.4° | 178.6° |
| C25 | C26 | H11 | H12 | 118.3° | 120.4° |
| C26 | C25 | H21 | H22 | 119.8° | 120.2° |
| C26 | N21 | S18 | O20 | 166.6° | 23.5° |
| C26 | N21 | S18 | O19 | 31.0° | 156.4° |
| C26 | N21 | S18 | C15 | 81.0° | 90.0° |
| C26 | N21 | C22 | H7 | 87.7° | 66.2° |
| C26 | N21 | C22 | H8 | 153.0° | 173.5° |
| N21 | C26 | H11 | H12 | 118.2° | 120.3° |
| N21 | C26 | C25 | H21 | 77.9° | 174.6° |
| N21 | C26 | C25 | H22 | 162.3° | 65.3° |
| N21 | S18 | O20 | O19 | 127.6° | 123.0° |
| N21 | S18 | O20 | C15 | 109.6° | 114.1° |
| N21 | S18 | O19 | C15 | 108.5° | 114.1° |
| N21 | S18 | C15 | C14 | 81.3° | 89.8° |
| N21 | S18 | C15 | C16 | 97.9° | 90.0° |
| S18 | N21 | C22 | H7 | 89.7° | 113.8° |
| S18 | N21 | C22 | H8 | 29.6° | 6.4° |
| S18 | N21 | C26 | H11 | 33.7° | 6.6° |
| S18 | N21 | C26 | H12 | 85.2° | 113.7° |
| O20 | S18 | O19 | C15 | 122.4° | 122.9° |
| O20 | S18 | C15 | C14 | 34.2° | 156.7° |
| O20 | S18 | C15 | C16 | 146.5° | 23.5° |
| O19 | S18 | C15 | C14 | 166.4° | 23.8° |
| O19 | S18 | C15 | C16 | 14.3° | 156.4° |
| S18 | C15 | C14 | C16 | 179.3° | 179.8° |
| S18 | C15 | C14 | C13 | 179.7° | 179.8° |
| S18 | C15 | C16 | C17 | 179.8° | 180.0° |
| S18 | C15 | C14 | H17 | 0.3° | 0.3° |
| S18 | C15 | C16 | H18 | 0.2° | 0.2° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.3° |
| C15 | C14 | C13 | H5 | 179.9° | 179.7° |
| C14 | C15 | C16 | H18 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 0.2° | 0.3° |
| C14 | C13 | C12 | N11 | 179.5° | 179.8° |
| C15 | C16 | C17 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | C12 | 0.2° | 0.5° |
| C15 | C16 | C17 | H6 | 179.8° | 180.0° |
| C16 | C15 | C14 | H17 | 179.5° | 179.9° |
| C13 | C12 | C17 | C16 | 0.2° | 0.5° |
| C13 | C12 | C17 | N11 | 179.7° | 180.0° |
| C13 | C12 | N11 | C9 | 64.9° | 45.5° |
| C13 | C12 | C17 | H6 | 179.8° | 180.0° |
| C13 | C12 | N11 | H16 | 115.1° | 134.6° |
| C12 | C13 | C14 | H17 | 179.9° | 179.9° |
| C16 | C17 | C12 | H6 | 180.0° | 179.5° |
| C16 | C17 | C12 | N11 | 179.5° | 179.5° |
| C17 | C12 | N11 | C9 | 114.8° | 134.5° |
| C17 | C12 | C13 | H5 | 179.7° | 180.0° |
| C17 | C12 | N11 | H16 | 65.2° | 45.4° |
| C12 | C17 | C16 | H18 | 179.8° | 179.8° |
| C12 | N11 | C9 | H16 | 180.0° | 179.9° |
| C12 | N11 | C9 | S10 | 5.1° | 4.3° |
| C12 | N11 | C9 | N8 | 175.6° | 175.8° |
| N11 | C12 | C13 | H5 | 0.6° | 0.1° |
| N11 | C12 | C17 | H6 | 0.5° | 0.0° |
| N11 | C9 | S10 | N8 | 179.2° | 179.9° |
| N11 | C9 | N8 | C7 | 177.7° | 180.0° |
| N11 | C9 | N8 | H15 | 2.3° | 0.0° |
| S10 | C9 | N8 | C7 | 3.0° | 0.0° |
| S10 | C9 | N8 | H15 | 177.0° | 180.0° |
| S10 | C9 | N11 | H16 | 174.9° | 175.8° |
| C9 | N8 | C7 | H15 | 180.0° | 180.0° |
| C9 | N8 | C7 | C3 | 127.6° | 180.0° |
| C9 | N8 | C7 | H3 | 112.3° | 60.0° |
| C9 | N8 | C7 | H4 | 7.6° | 60.0° |
| N8 | C9 | N11 | H16 | 4.4° | 4.1° |
| N8 | C7 | C3 | H3 | 120.1° | 120.0° |
| N8 | C7 | C3 | H4 | 120.0° | 120.0° |
| N8 | C7 | C3 | C2 | 28.4° | 90.0° |
| N8 | C7 | C3 | C4 | 151.5° | 90.1° |
| N8 | C7 | H3 | H4 | 119.9° | 119.9° |
| C7 | C3 | C2 | C4 | 179.9° | 179.9° |
| C7 | C3 | C2 | C1 | 179.6° | 179.5° |
| C7 | C3 | C4 | N5 | 179.6° | 179.9° |
| C7 | C3 | C4 | H1 | 0.4° | 0.2° |
| C3 | C7 | H3 | H4 | 119.8° | 120.1° |
| C7 | C3 | C2 | H14 | 0.4° | 0.4° |
| C3 | C7 | N8 | H15 | 52.4° | 0.0° |
| C3 | C2 | C1 | H14 | 180.0° | 179.2° |
| C2 | C3 | C4 | N5 | 0.5° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.8° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C2 | C3 | C7 | H3 | 91.7° | 150.0° |
| C2 | C3 | C7 | H4 | 148.4° | 29.9° |
| C3 | C2 | C1 | H13 | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C3 | C4 | N5 | H1 | 180.0° | 179.7° |
| C3 | C4 | N5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C7 | H3 | 88.4° | 29.9° |
| C4 | C3 | C7 | H4 | 31.5° | 150.0° |
| C4 | C3 | C2 | H14 | 179.4° | 179.7° |
| C2 | C1 | C6 | H13 | 180.0° | 179.5° |
| C2 | C1 | C6 | N5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H2 | 179.8° | 179.5° |
| C4 | N5 | C6 | C1 | 0.2° | 0.0° |
| C4 | N5 | C6 | H2 | 179.7° | 180.0° |
| C1 | C6 | N5 | H2 | 180.0° | 180.0° |
| C6 | C1 | C2 | H14 | 179.7° | 179.9° |
| C6 | N5 | C4 | H1 | 179.9° | 180.0° |
| N5 | C6 | C1 | H13 | 179.9° | 180.0° |
| H2 | C6 | C1 | H13 | 0.2° | 0.0° |
| H3 | C7 | N8 | H15 | 67.7° | 120.0° |
| H4 | C7 | N8 | H15 | 172.4° | 120.0° |
| H5 | C13 | C14 | H17 | 0.1° | 0.3° |
| H6 | C17 | C16 | H18 | 0.2° | 0.3° |
| H7 | C22 | C23 | H19 | 50.3° | 54.8° |
| H7 | C22 | C23 | H20 | 170.5° | 174.9° |
| H8 | C22 | C23 | H19 | 69.0° | 65.6° |
| H8 | C22 | C23 | H20 | 51.2° | 54.5° |
| H9 | C24 | C23 | H19 | 52.3° | 61.3° |
| H9 | C24 | C23 | H20 | 67.9° | 178.6° |
| H9 | C24 | C25 | H21 | 63.0° | 61.4° |
| H9 | C24 | C25 | H22 | 56.8° | 178.6° |
| H10 | C24 | C23 | H19 | 68.2° | 58.7° |
| H10 | C24 | C23 | H20 | 171.6° | 61.5° |
| H10 | C24 | C25 | H21 | 176.5° | 58.6° |
| H10 | C24 | C25 | H22 | 63.7° | 61.4° |
| H11 | C26 | C25 | H21 | 42.7° | 65.6° |
| H11 | C26 | C25 | H22 | 77.1° | 54.5° |
| H12 | C26 | C25 | H21 | 161.6° | 54.7° |
| H12 | C26 | C25 | H22 | 41.8° | 174.9° |
| H13 | C1 | C2 | H14 | 0.3° | 0.6° |
