L2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.49Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| N1 | C6 | sing | 1.35Å | 1.36Å | |
| O1 | C6 | doub | 1.21Å | 1.24Å | |
| S1 | C7 | sing | 1.81Å | 1.84Å | |
| S1 | C8 | sing | 1.76Å | 1.76Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.40Å | |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H112 | sing | 1.08Å | 1.08Å | |
| C13 | H113 | sing | 1.08Å | 1.08Å | |
| C14 | H114 | sing | 1.09Å | 1.10Å | |
| C14 | H214 | sing | 1.09Å | 1.10Å | |
| C14 | H314 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 110.7° | 109.5° |
| C2 | C1 | H11 | 109.0° | 109.5° |
| C2 | C1 | H21 | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.3° |
| C1 | C2 | H12 | 109.2° | 109.5° |
| C1 | C2 | H22 | 109.2° | 109.4° |
| C5 | C1 | H11 | 109.0° | 109.4° |
| C5 | C1 | H21 | 109.0° | 109.4° |
| C1 | C5 | C4 | 110.1° | 109.3° |
| C1 | C5 | H15 | 109.2° | 109.5° |
| C1 | C5 | H25 | 109.3° | 109.5° |
| H11 | C1 | H21 | 109.9° | 109.5° |
| C3 | N1 | C4 | 117.1° | 118.7° |
| C3 | N1 | C6 | 118.9° | 120.7° |
| N1 | C3 | C2 | 111.9° | 108.8° |
| N1 | C3 | H13 | 108.7° | 109.6° |
| N1 | C3 | H23 | 108.7° | 109.5° |
| C4 | N1 | C6 | 123.1° | 120.6° |
| N1 | C4 | C5 | 112.2° | 108.7° |
| N1 | C4 | H14 | 108.6° | 109.5° |
| N1 | C4 | H24 | 108.6° | 109.6° |
| N1 | C6 | O1 | 123.3° | 120.0° |
| N1 | C6 | C7 | 118.9° | 120.1° |
| O1 | C6 | C7 | 117.7° | 120.0° |
| C7 | S1 | C8 | 104.9° | 103.0° |
| S1 | C7 | C6 | 110.4° | 109.5° |
| S1 | C7 | H17 | 109.2° | 109.5° |
| S1 | C7 | H27 | 109.2° | 109.5° |
| S1 | C8 | C9 | 116.8° | 120.1° |
| S1 | C8 | C13 | 121.8° | 120.0° |
| C3 | C2 | H12 | 109.3° | 109.6° |
| C3 | C2 | H22 | 109.2° | 109.5° |
| C2 | C3 | H13 | 108.7° | 109.6° |
| C2 | C3 | H23 | 108.7° | 109.6° |
| H12 | C2 | H22 | 109.7° | 109.5° |
| H13 | C3 | H23 | 110.3° | 109.7° |
| C5 | C4 | H14 | 108.6° | 109.6° |
| C5 | C4 | H24 | 108.6° | 109.6° |
| C4 | C5 | H15 | 109.3° | 109.5° |
| C4 | C5 | H25 | 109.2° | 109.5° |
| H14 | C4 | H24 | 110.4° | 109.7° |
| H15 | C5 | H25 | 109.7° | 109.5° |
| C6 | C7 | H17 | 109.2° | 109.4° |
| C6 | C7 | H27 | 109.2° | 109.5° |
| H17 | C7 | H27 | 109.7° | 109.5° |
| C9 | C8 | C13 | 120.8° | 119.9° |
| C8 | C9 | C10 | 119.8° | 119.9° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.3° | 119.9° |
| C8 | C13 | H113 | 120.3° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.0° | 120.1° |
| C9 | C10 | H10 | 120.5° | 120.0° |
| C11 | C10 | H10 | 120.5° | 119.9° |
| C10 | C11 | C12 | 121.5° | 120.1° |
| C10 | C11 | C14 | 119.0° | 120.0° |
| C12 | C11 | C14 | 119.4° | 119.9° |
| C11 | C12 | C13 | 119.6° | 120.1° |
| C11 | C12 | H112 | 120.2° | 120.0° |
| C11 | C14 | H114 | 109.5° | 109.5° |
| C11 | C14 | H214 | 109.4° | 109.5° |
| C11 | C14 | H314 | 109.5° | 109.4° |
| C13 | C12 | H112 | 120.2° | 119.9° |
| C12 | C13 | H113 | 120.4° | 120.0° |
| H114 | C14 | H214 | 109.4° | 109.5° |
| H114 | C14 | H314 | 109.5° | 109.5° |
| H214 | C14 | H314 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H11 | 120.0° | 120.0° |
| C2 | C1 | C5 | H21 | 120.0° | 120.0° |
| C2 | C1 | H11 | H21 | 119.5° | 120.0° |
| C1 | C2 | C3 | N1 | 52.0° | 54.7° |
| C1 | C2 | C3 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 119.9° |
| C1 | C2 | H12 | H22 | 119.7° | 120.0° |
| C1 | C2 | C3 | H13 | 172.0° | 65.2° |
| C1 | C2 | C3 | H23 | 68.0° | 174.4° |
| C2 | C1 | C5 | C4 | 58.9° | 61.4° |
| C2 | C1 | C5 | H15 | 61.1° | 178.7° |
| C2 | C1 | C5 | H25 | 178.9° | 58.6° |
| C5 | C1 | H11 | H21 | 119.5° | 119.9° |
| C1 | C5 | C4 | N1 | 51.4° | 54.6° |
| C5 | C1 | C2 | C3 | 59.2° | 61.4° |
| C5 | C1 | C2 | H12 | 179.2° | 58.6° |
| C5 | C1 | C2 | H22 | 60.8° | 178.7° |
| C1 | C5 | C4 | H15 | 120.0° | 119.9° |
| C1 | C5 | C4 | H25 | 120.0° | 120.0° |
| C1 | C5 | C4 | H14 | 68.6° | 174.4° |
| C1 | C5 | C4 | H24 | 171.4° | 65.1° |
| C1 | C5 | H15 | H25 | 119.7° | 120.1° |
| H11 | C1 | C2 | C3 | 179.2° | 58.6° |
| H11 | C1 | C2 | H12 | 60.8° | 178.6° |
| H11 | C1 | C2 | H22 | 59.2° | 61.3° |
| H11 | C1 | C5 | C4 | 178.9° | 58.6° |
| H11 | C1 | C5 | H15 | 58.9° | 61.3° |
| H11 | C1 | C5 | H25 | 61.1° | 178.6° |
| H21 | C1 | C2 | C3 | 60.8° | 178.6° |
| H21 | C1 | C2 | H12 | 59.2° | 61.4° |
| H21 | C1 | C2 | H22 | 179.2° | 58.7° |
| H21 | C1 | C5 | C4 | 61.1° | 178.6° |
| H21 | C1 | C5 | H15 | 178.9° | 58.7° |
| H21 | C1 | C5 | H25 | 58.9° | 61.5° |
| C3 | N1 | C4 | C6 | 168.6° | 180.0° |
| C3 | N1 | C6 | O1 | 2.1° | 0.1° |
| N1 | C3 | C2 | H13 | 120.0° | 119.9° |
| N1 | C3 | C2 | H23 | 120.0° | 119.7° |
| N1 | C3 | C2 | H12 | 172.0° | 65.3° |
| N1 | C3 | C2 | H22 | 68.0° | 174.6° |
| N1 | C3 | H13 | H23 | 119.0° | 120.4° |
| C3 | N1 | C4 | C5 | 47.1° | 53.6° |
| C3 | N1 | C4 | H14 | 72.9° | 173.4° |
| C3 | N1 | C4 | H24 | 167.1° | 66.1° |
| C3 | N1 | C6 | C7 | 176.3° | 180.0° |
| C4 | N1 | C6 | O1 | 166.3° | 180.0° |
| C4 | N1 | C3 | C2 | 47.3° | 53.7° |
| C4 | N1 | C3 | H13 | 167.2° | 66.2° |
| C4 | N1 | C3 | H23 | 72.8° | 173.4° |
| N1 | C4 | C5 | H14 | 120.0° | 119.7° |
| N1 | C4 | C5 | H24 | 120.0° | 119.8° |
| N1 | C4 | H14 | H24 | 118.9° | 120.4° |
| N1 | C4 | C5 | H15 | 68.6° | 174.6° |
| N1 | C4 | C5 | H25 | 171.4° | 65.3° |
| C4 | N1 | C6 | C7 | 15.2° | 0.0° |
| N1 | C6 | O1 | C7 | 178.4° | 180.0° |
| N1 | C6 | C7 | S1 | 158.2° | 180.0° |
| C6 | N1 | C3 | C2 | 143.6° | 126.4° |
| C6 | N1 | C3 | H13 | 23.6° | 113.8° |
| C6 | N1 | C3 | H23 | 96.4° | 6.6° |
| C6 | N1 | C4 | C5 | 144.2° | 126.4° |
| C6 | N1 | C4 | H14 | 95.8° | 6.6° |
| C6 | N1 | C4 | H24 | 24.3° | 113.8° |
| N1 | C6 | C7 | H17 | 81.8° | 60.0° |
| N1 | C6 | C7 | H27 | 38.1° | 60.0° |
| O1 | C6 | C7 | S1 | 20.4° | 0.0° |
| O1 | C6 | C7 | H17 | 99.6° | 120.0° |
| O1 | C6 | C7 | H27 | 140.4° | 120.1° |
| S1 | C7 | C6 | H17 | 120.0° | 120.0° |
| S1 | C7 | C6 | H27 | 120.0° | 120.1° |
| S1 | C7 | H17 | H27 | 119.6° | 120.0° |
| C7 | S1 | C8 | C9 | 163.9° | 180.0° |
| C7 | S1 | C8 | C13 | 24.9° | 0.2° |
| C8 | S1 | C7 | C6 | 89.1° | 180.0° |
| C8 | S1 | C7 | H17 | 30.9° | 60.0° |
| C8 | S1 | C7 | H27 | 150.9° | 60.0° |
| S1 | C8 | C9 | C13 | 171.3° | 179.8° |
| S1 | C8 | C9 | C10 | 170.8° | 180.0° |
| S1 | C8 | C9 | H9 | 9.2° | 0.0° |
| S1 | C8 | C13 | C12 | 170.4° | 179.7° |
| S1 | C8 | C13 | H113 | 9.6° | 0.1° |
| C3 | C2 | H12 | H22 | 119.7° | 120.1° |
| C2 | C3 | H13 | H23 | 119.0° | 120.3° |
| H12 | C2 | C3 | H13 | 68.0° | 174.9° |
| H12 | C2 | C3 | H23 | 52.0° | 54.5° |
| H22 | C2 | C3 | H13 | 52.0° | 54.7° |
| H22 | C2 | C3 | H23 | 172.0° | 65.7° |
| C5 | C4 | H14 | H24 | 118.9° | 120.4° |
| C4 | C5 | H15 | H25 | 119.7° | 120.1° |
| H14 | C4 | C5 | H15 | 171.4° | 65.7° |
| H14 | C4 | C5 | H25 | 51.4° | 54.4° |
| H24 | C4 | C5 | H15 | 51.4° | 54.8° |
| H24 | C4 | C5 | H25 | 68.6° | 174.9° |
| C6 | C7 | H17 | H27 | 119.6° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.6° |
| C9 | C8 | C13 | H113 | 179.6° | 179.7° |
| C13 | C8 | C9 | C10 | 0.4° | 0.3° |
| C13 | C8 | C9 | H9 | 179.6° | 179.7° |
| C8 | C13 | C12 | C11 | 0.4° | 0.6° |
| C8 | C13 | C12 | H113 | 180.0° | 179.7° |
| C8 | C13 | C12 | H112 | 179.5° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | C14 | 180.0° | 180.0° |
| H9 | C9 | C10 | C11 | 179.6° | 180.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.0° |
| C10 | C11 | C12 | C14 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C10 | C11 | C12 | H112 | 179.5° | 180.0° |
| C10 | C11 | C14 | H114 | 90.2° | 90.0° |
| C10 | C11 | C14 | H214 | 149.8° | 150.0° |
| C10 | C11 | C14 | H314 | 29.8° | 30.0° |
| H10 | C10 | C11 | C12 | 179.6° | 179.9° |
| H10 | C10 | C11 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H112 | 180.0° | 179.7° |
| C11 | C12 | C13 | H113 | 179.6° | 179.7° |
| C12 | C11 | C14 | H114 | 90.2° | 90.0° |
| C12 | C11 | C14 | H214 | 29.8° | 30.0° |
| C12 | C11 | C14 | H314 | 149.8° | 150.0° |
| C14 | C11 | C12 | C13 | 180.0° | 179.7° |
| C14 | C11 | C12 | H112 | 0.0° | 0.0° |
| C11 | C14 | H114 | H214 | 120.0° | 120.0° |
| C11 | C14 | H114 | H314 | 120.0° | 120.0° |
| C11 | C14 | H214 | H314 | 120.0° | 120.0° |
| H112 | C12 | C13 | H113 | 0.5° | 0.0° |
| H114 | C14 | H214 | H314 | 120.0° | 120.0° |
