2LG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.53Å | 1.50Å | |
| C4 | C9 | sing | 1.54Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C6 | C2 | sing | 1.51Å | 1.51Å | |
| C6 | C9 | sing | 1.54Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C7 | S5 | sing | 1.73Å | 1.76Å | Aromatic |
| C7 | N10 | sing | 1.39Å | 1.37Å | |
| C8 | C3 | sing | 1.43Å | 1.46Å | |
| C8 | N11 | trip | 1.14Å | 1.17Å | |
| C13 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| C13 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | S20 | sing | 1.76Å | 1.83Å | |
| C21 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | N22 | sing | 1.47Å | 1.53Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | doub | 1.35Å | 1.33Å | Aromatic |
| C1 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| C2 | S5 | sing | 1.78Å | 1.76Å | Aromatic |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | C12 | sing | 1.35Å | 1.34Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | O14 | doub | 1.22Å | 1.23Å | |
| C16 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | CL19 | sing | 1.74Å | 1.75Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| S20 | N22 | sing | 1.66Å | 1.76Å | |
| S20 | O23 | doub | 1.42Å | 1.43Å | |
| S20 | O24 | doub | 1.42Å | 1.44Å | |
| N22 | C25 | sing | 1.46Å | 1.51Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C9 | 104.7° | 105.5° |
| C1 | C4 | H41 | 112.1° | 110.2° |
| C1 | C4 | H42 | 111.1° | 110.2° |
| C4 | C1 | C2 | 109.7° | 108.5° |
| C4 | C1 | C3 | 134.1° | 136.4° |
| C9 | C4 | H41 | 112.1° | 110.2° |
| C9 | C4 | H42 | 111.1° | 110.3° |
| C4 | C9 | C6 | 101.1° | 101.8° |
| C4 | C9 | H91 | 114.1° | 111.0° |
| C4 | C9 | H92 | 112.4° | 110.9° |
| H41 | C4 | H42 | 105.8° | 110.3° |
| C2 | C6 | C9 | 104.4° | 104.6° |
| C2 | C6 | H61 | 112.3° | 110.4° |
| C2 | C6 | H62 | 111.2° | 110.4° |
| C6 | C2 | C1 | 110.3° | 112.0° |
| C6 | C2 | S5 | 144.2° | 143.3° |
| C9 | C6 | H61 | 112.3° | 110.4° |
| C9 | C6 | H62 | 111.2° | 110.4° |
| C6 | C9 | H91 | 114.1° | 111.0° |
| C6 | C9 | H92 | 112.4° | 111.0° |
| H61 | C6 | H62 | 105.7° | 110.5° |
| C3 | C7 | S5 | 105.4° | 103.1° |
| C3 | C7 | N10 | 127.1° | 128.4° |
| C7 | C3 | C8 | 122.1° | 121.2° |
| C7 | C3 | C1 | 115.7° | 117.6° |
| S5 | C7 | N10 | 127.4° | 128.5° |
| C7 | S5 | C2 | 97.3° | 99.4° |
| C7 | N10 | C12 | 123.5° | 120.0° |
| C7 | N10 | H10 | 118.3° | 120.0° |
| C3 | C8 | N11 | 179.5° | 180.0° |
| C8 | C3 | C1 | 122.2° | 121.2° |
| C15 | C13 | C12 | 116.5° | 120.2° |
| C15 | C13 | C16 | 119.8° | 119.7° |
| C13 | C15 | C17 | 121.3° | 119.9° |
| C13 | C15 | H15 | 119.3° | 120.1° |
| C12 | C13 | C16 | 123.6° | 120.1° |
| C13 | C12 | N10 | 119.0° | 120.0° |
| C13 | C12 | O14 | 119.0° | 120.0° |
| C13 | C16 | C18 | 118.6° | 119.8° |
| C13 | C16 | CL19 | 122.1° | 120.1° |
| C17 | C15 | H15 | 119.3° | 120.1° |
| C15 | C17 | C21 | 120.3° | 120.2° |
| C15 | C17 | S20 | 117.3° | 119.9° |
| C21 | C17 | S20 | 122.4° | 119.9° |
| C17 | C21 | C18 | 119.5° | 120.4° |
| C17 | C21 | H21 | 120.2° | 119.9° |
| C17 | S20 | N22 | 112.3° | 107.4° |
| C17 | S20 | O23 | 108.5° | 105.8° |
| C17 | S20 | O24 | 109.4° | 105.8° |
| C18 | C21 | H21 | 120.3° | 119.8° |
| C21 | C18 | C16 | 120.4° | 120.1° |
| C21 | C18 | H18 | 119.8° | 119.9° |
| C28 | C26 | N22 | 114.4° | 109.5° |
| C28 | C26 | H261 | 106.7° | 109.5° |
| C28 | C26 | H262 | 107.9° | 109.5° |
| C26 | C28 | H281 | 109.5° | 109.5° |
| C26 | C28 | H282 | 109.5° | 109.5° |
| C26 | C28 | H283 | 109.5° | 109.5° |
| N22 | C26 | H261 | 106.7° | 109.5° |
| N22 | C26 | H262 | 107.8° | 109.5° |
| C26 | N22 | S20 | 110.8° | 120.0° |
| C26 | N22 | C25 | 111.4° | 120.0° |
| H261 | C26 | H262 | 113.4° | 109.5° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.4° |
| C2 | C1 | C3 | 116.1° | 115.1° |
| C1 | C2 | S5 | 105.5° | 104.7° |
| H91 | C9 | H92 | 103.2° | 110.8° |
| C12 | N10 | H10 | 118.3° | 120.0° |
| N10 | C12 | O14 | 121.9° | 120.0° |
| C18 | C16 | CL19 | 119.2° | 120.1° |
| C16 | C18 | H18 | 119.8° | 120.0° |
| N22 | S20 | O23 | 107.3° | 105.7° |
| N22 | S20 | O24 | 110.8° | 105.8° |
| S20 | N22 | C25 | 106.4° | 120.0° |
| O23 | S20 | O24 | 108.3° | 125.4° |
| N22 | C25 | C27 | 113.6° | 109.5° |
| N22 | C25 | H251 | 107.2° | 109.5° |
| N22 | C25 | H252 | 108.1° | 109.5° |
| C27 | C25 | H251 | 107.2° | 109.5° |
| C27 | C25 | H252 | 108.1° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.4° |
| C25 | C27 | H272 | 109.4° | 109.4° |
| C25 | C27 | H273 | 109.5° | 109.4° |
| H251 | C25 | H252 | 112.7° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | C9 | H41 | 121.8° | 118.9° |
| C1 | C4 | C9 | H42 | 120.0° | 119.0° |
| C1 | C4 | H41 | H42 | 121.3° | 122.0° |
| C4 | C1 | C2 | C6 | 0.1° | 0.2° |
| C1 | C4 | C9 | C6 | 29.3° | 26.3° |
| C4 | C1 | C3 | C7 | 179.6° | 179.9° |
| C4 | C1 | C3 | C8 | 0.3° | 0.1° |
| C4 | C1 | C2 | C3 | 179.9° | 179.7° |
| C4 | C1 | C2 | S5 | 179.9° | 179.9° |
| C1 | C4 | C9 | H91 | 152.3° | 91.9° |
| C1 | C4 | C9 | H92 | 90.7° | 144.4° |
| C9 | C4 | H41 | H42 | 121.2° | 122.0° |
| C4 | C9 | C6 | C2 | 29.2° | 25.9° |
| C4 | C9 | C6 | H91 | 122.9° | 118.2° |
| C4 | C9 | C6 | H92 | 120.0° | 118.1° |
| C4 | C9 | C6 | H61 | 151.1° | 144.7° |
| C4 | C9 | C6 | H62 | 90.7° | 92.8° |
| C9 | C4 | C1 | C2 | 19.2° | 17.4° |
| C9 | C4 | C1 | C3 | 160.7° | 163.0° |
| C4 | C9 | H91 | H92 | 122.2° | 123.7° |
| H41 | C4 | C9 | C6 | 151.2° | 145.2° |
| H41 | C4 | C1 | C2 | 141.0° | 136.3° |
| H41 | C4 | C1 | C3 | 38.9° | 44.0° |
| H41 | C4 | C9 | H91 | 85.9° | 27.0° |
| H41 | C4 | C9 | H92 | 31.2° | 96.7° |
| H42 | C4 | C9 | C6 | 90.7° | 92.7° |
| H42 | C4 | C1 | C2 | 100.8° | 101.6° |
| H42 | C4 | C1 | C3 | 79.3° | 78.0° |
| H42 | C4 | C9 | H91 | 32.3° | 149.1° |
| H42 | C4 | C9 | H92 | 149.3° | 25.4° |
| C2 | C6 | C9 | H61 | 121.9° | 118.8° |
| C2 | C6 | C9 | H62 | 120.0° | 118.8° |
| C2 | C6 | H61 | H62 | 121.3° | 122.4° |
| C6 | C2 | S5 | C7 | 179.8° | 179.8° |
| C6 | C2 | C1 | S5 | 179.9° | 180.0° |
| C6 | C2 | C1 | C3 | 180.0° | 179.9° |
| C2 | C6 | C9 | H91 | 152.2° | 92.3° |
| C2 | C6 | C9 | H92 | 90.7° | 144.0° |
| C9 | C6 | H61 | H62 | 121.4° | 122.4° |
| C9 | C6 | C2 | C1 | 19.4° | 17.0° |
| C9 | C6 | C2 | S5 | 160.5° | 162.9° |
| C6 | C9 | H91 | H92 | 122.2° | 123.8° |
| H61 | C6 | C2 | C1 | 141.3° | 135.8° |
| H61 | C6 | C2 | S5 | 38.6° | 44.2° |
| H61 | C6 | C9 | H91 | 85.9° | 26.5° |
| H61 | C6 | C9 | H92 | 31.1° | 97.2° |
| H62 | C6 | C2 | C1 | 100.6° | 101.8° |
| H62 | C6 | C2 | S5 | 79.5° | 78.3° |
| H62 | C6 | C9 | H91 | 32.2° | 149.0° |
| H62 | C6 | C9 | H92 | 149.3° | 25.2° |
| C3 | C7 | S5 | N10 | 180.0° | 179.7° |
| C7 | C3 | C8 | C1 | 179.8° | 179.8° |
| C7 | C3 | C8 | N11 | 78.7° | 87.4° |
| C7 | C3 | C1 | C2 | 0.3° | 0.4° |
| C3 | C7 | S5 | C2 | 0.3° | 0.3° |
| C3 | C7 | N10 | C12 | 166.3° | 179.7° |
| C3 | C7 | N10 | H10 | 13.7° | 0.4° |
| S5 | C7 | C3 | C8 | 179.7° | 179.7° |
| C7 | S5 | C2 | C1 | 0.1° | 0.1° |
| S5 | C7 | C3 | C1 | 0.4° | 0.4° |
| S5 | C7 | N10 | C12 | 13.7° | 0.1° |
| S5 | C7 | N10 | H10 | 166.3° | 180.0° |
| N10 | C7 | C3 | C8 | 0.2° | 0.0° |
| C7 | N10 | C12 | C13 | 177.7° | 180.0° |
| N10 | C7 | C3 | C1 | 179.6° | 179.9° |
| N10 | C7 | S5 | C2 | 179.7° | 180.0° |
| C7 | N10 | C12 | H10 | 180.0° | 179.9° |
| C7 | N10 | C12 | O14 | 0.5° | 0.1° |
| C8 | C3 | C1 | C2 | 179.8° | 179.7° |
| N11 | C8 | C3 | C1 | 101.5° | 92.8° |
| C15 | C13 | C12 | C16 | 179.6° | 179.7° |
| C13 | C15 | C17 | H15 | 180.0° | 179.4° |
| C13 | C15 | C17 | C21 | 0.1° | 0.6° |
| C13 | C15 | C17 | S20 | 179.3° | 179.7° |
| C15 | C13 | C12 | N10 | 111.5° | 0.2° |
| C15 | C13 | C12 | O14 | 65.8° | 179.7° |
| C15 | C13 | C16 | C18 | 0.2° | 0.3° |
| C15 | C13 | C16 | CL19 | 179.5° | 179.7° |
| C12 | C13 | C15 | C17 | 179.6° | 179.7° |
| C12 | C13 | C15 | H15 | 0.4° | 0.3° |
| C13 | C12 | N10 | O14 | 177.2° | 180.0° |
| C13 | C12 | N10 | H10 | 2.3° | 0.1° |
| C12 | C13 | C16 | C18 | 179.8° | 180.0° |
| C12 | C13 | C16 | CL19 | 0.1° | 0.0° |
| C16 | C13 | C15 | C17 | 0.0° | 0.6° |
| C16 | C13 | C15 | H15 | 180.0° | 180.0° |
| C13 | C16 | C18 | C21 | 0.2° | 0.0° |
| C16 | C13 | C12 | N10 | 68.2° | 180.0° |
| C16 | C13 | C12 | O14 | 114.5° | 0.0° |
| C13 | C16 | C18 | CL19 | 179.7° | 180.0° |
| C13 | C16 | C18 | H18 | 179.8° | 180.0° |
| C15 | C17 | C21 | S20 | 179.4° | 179.7° |
| C15 | C17 | C21 | C18 | 0.1° | 0.3° |
| C15 | C17 | C21 | H21 | 179.9° | 179.7° |
| C15 | C17 | S20 | N22 | 141.5° | 90.3° |
| C15 | C17 | S20 | O23 | 99.9° | 157.1° |
| C15 | C17 | S20 | O24 | 18.1° | 22.3° |
| H15 | C15 | C17 | C21 | 179.9° | 180.0° |
| H15 | C15 | C17 | S20 | 0.7° | 0.3° |
| C17 | C21 | C18 | H21 | 180.0° | 179.9° |
| C17 | C21 | C18 | C16 | 0.1° | 0.0° |
| C17 | C21 | C18 | H18 | 180.0° | 180.0° |
| C21 | C17 | S20 | N22 | 39.1° | 90.0° |
| C21 | C17 | S20 | O23 | 79.5° | 22.6° |
| C21 | C17 | S20 | O24 | 162.5° | 157.4° |
| S20 | C17 | C21 | C18 | 179.3° | 180.0° |
| S20 | C17 | C21 | H21 | 0.7° | 0.0° |
| C17 | S20 | N22 | C26 | 58.8° | 90.0° |
| C17 | S20 | N22 | O23 | 119.2° | 112.6° |
| C17 | S20 | N22 | O24 | 122.7° | 112.6° |
| C17 | S20 | O23 | O24 | 118.7° | 123.2° |
| C17 | S20 | N22 | C25 | 180.0° | 90.0° |
| C21 | C18 | C16 | H18 | 180.0° | 180.0° |
| C21 | C18 | C16 | CL19 | 179.5° | 180.0° |
| H21 | C21 | C18 | C16 | 179.9° | 180.0° |
| H21 | C21 | C18 | H18 | 0.0° | 0.1° |
| C28 | C26 | N22 | H261 | 117.8° | 120.0° |
| C28 | C26 | N22 | H262 | 120.0° | 120.0° |
| C28 | C26 | H261 | H262 | 118.6° | 120.0° |
| C26 | C28 | H281 | H282 | 120.0° | 120.0° |
| C26 | C28 | H281 | H283 | 120.0° | 120.0° |
| C26 | C28 | H282 | H283 | 120.0° | 120.0° |
| C28 | C26 | N22 | S20 | 60.0° | 95.0° |
| C28 | C26 | N22 | C25 | 58.3° | 85.0° |
| N22 | C26 | H261 | H262 | 118.6° | 120.0° |
| N22 | C26 | C28 | H281 | 143.6° | 180.0° |
| N22 | C26 | C28 | H282 | 23.6° | 60.0° |
| N22 | C26 | C28 | H283 | 96.4° | 60.0° |
| C26 | N22 | S20 | C25 | 121.2° | 180.0° |
| C26 | N22 | S20 | O23 | 178.0° | 157.4° |
| C26 | N22 | S20 | O24 | 63.9° | 22.6° |
| C26 | N22 | C25 | C27 | 59.8° | 60.0° |
| C26 | N22 | C25 | H251 | 178.0° | 180.0° |
| C26 | N22 | C25 | H252 | 60.2° | 60.1° |
| H261 | C26 | C28 | H281 | 98.6° | 60.0° |
| H261 | C26 | C28 | H282 | 141.4° | 60.0° |
| H261 | C26 | C28 | H283 | 21.4° | 180.0° |
| H261 | C26 | N22 | S20 | 57.8° | 145.0° |
| H261 | C26 | N22 | C25 | 176.1° | 35.0° |
| H262 | C26 | C28 | H281 | 23.6° | 60.0° |
| H262 | C26 | C28 | H282 | 96.4° | 180.0° |
| H262 | C26 | C28 | H283 | 143.6° | 60.0° |
| H262 | C26 | N22 | S20 | 180.0° | 25.0° |
| H262 | C26 | N22 | C25 | 61.7° | 155.0° |
| H281 | C28 | H282 | H283 | 119.9° | 120.0° |
| C3 | C1 | C2 | S5 | 0.1° | 0.2° |
| H10 | N10 | C12 | O14 | 179.5° | 180.0° |
| CL19 | C16 | C18 | H18 | 0.4° | 0.0° |
| N22 | S20 | O23 | O24 | 119.7° | 123.1° |
| S20 | N22 | C25 | C27 | 179.3° | 120.0° |
| S20 | N22 | C25 | H251 | 61.1° | 0.0° |
| S20 | N22 | C25 | H252 | 60.7° | 120.0° |
| O23 | S20 | N22 | C25 | 60.7° | 22.6° |
| O24 | S20 | N22 | C25 | 57.4° | 157.4° |
| N22 | C25 | C27 | H251 | 118.2° | 120.0° |
| N22 | C25 | C27 | H252 | 120.0° | 120.0° |
| N22 | C25 | H251 | H252 | 118.9° | 120.0° |
| N22 | C25 | C27 | H271 | 17.8° | 60.0° |
| N22 | C25 | C27 | H272 | 137.8° | 60.0° |
| N22 | C25 | C27 | H273 | 102.2° | 180.0° |
| C27 | C25 | H251 | H252 | 118.9° | 120.0° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 119.9° |
| H251 | C25 | C27 | H271 | 100.4° | 180.0° |
| H251 | C25 | C27 | H272 | 19.6° | 60.0° |
| H251 | C25 | C27 | H273 | 139.6° | 60.0° |
| H252 | C25 | C27 | H271 | 137.8° | 60.0° |
| H252 | C25 | C27 | H272 | 102.2° | 180.0° |
| H252 | C25 | C27 | H273 | 17.8° | 60.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.1° |
