1LG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.52Å | 1.52Å | |
| C4 | C9 | sing | 1.53Å | 1.55Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | S7 | sing | 1.73Å | 1.76Å | Aromatic |
| C5 | N10 | sing | 1.39Å | 1.37Å | |
| C6 | C2 | sing | 1.43Å | 1.45Å | |
| C6 | N11 | trip | 1.14Å | 1.16Å | |
| C8 | C3 | sing | 1.50Å | 1.52Å | |
| C8 | C12 | sing | 1.54Å | 1.57Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C13 | N10 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | O15 | doub | 1.22Å | 1.25Å | |
| C17 | C14 | doub | 1.40Å | 1.44Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | CL20 | sing | 1.74Å | 1.73Å | |
| C22 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C22 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | CL26 | sing | 1.74Å | 1.75Å | |
| C28 | N23 | sing | 1.47Å | 1.48Å | |
| C28 | C30 | sing | 1.53Å | 1.55Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C1 | C2 | sing | 1.45Å | 1.49Å | Aromatic |
| C1 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | S7 | sing | 1.77Å | 1.76Å | Aromatic |
| C9 | C12 | sing | 1.53Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | S21 | sing | 1.76Å | 1.83Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| S21 | N23 | sing | 1.66Å | 1.75Å | |
| S21 | O24 | doub | 1.42Å | 1.44Å | |
| S21 | O25 | doub | 1.42Å | 1.43Å | |
| N23 | C27 | sing | 1.47Å | 1.48Å | |
| C27 | C29 | sing | 1.53Å | 1.55Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | O31 | sing | 1.43Å | 1.45Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | O31 | sing | 1.43Å | 1.45Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | C9 | 112.7° | 108.7° |
| C1 | C4 | H41 | 107.7° | 109.6° |
| C1 | C4 | H42 | 108.4° | 109.6° |
| C4 | C1 | C2 | 122.9° | 123.8° |
| C4 | C1 | C3 | 121.9° | 121.0° |
| C9 | C4 | H41 | 107.7° | 109.6° |
| C9 | C4 | H42 | 108.4° | 109.6° |
| C4 | C9 | C12 | 110.9° | 109.9° |
| C4 | C9 | H91 | 108.6° | 109.4° |
| C4 | C9 | H92 | 109.0° | 109.4° |
| H41 | C4 | H42 | 112.0° | 109.7° |
| C2 | C5 | S7 | 106.0° | 103.2° |
| C2 | C5 | N10 | 127.8° | 128.5° |
| C5 | C2 | C6 | 122.2° | 121.2° |
| C5 | C2 | C1 | 115.5° | 117.6° |
| S7 | C5 | N10 | 126.3° | 128.4° |
| C5 | S7 | C3 | 98.4° | 99.3° |
| C5 | N10 | C13 | 123.0° | 120.0° |
| C5 | N10 | H10 | 118.5° | 119.9° |
| C2 | C6 | N11 | 179.6° | 180.0° |
| C6 | C2 | C1 | 122.3° | 121.2° |
| C3 | C8 | C12 | 114.6° | 108.3° |
| C3 | C8 | H81 | 106.6° | 109.7° |
| C3 | C8 | H82 | 107.8° | 109.7° |
| C8 | C3 | C1 | 123.4° | 127.1° |
| C8 | C3 | S7 | 131.6° | 128.1° |
| C12 | C8 | H81 | 106.7° | 109.7° |
| C12 | C8 | H82 | 107.8° | 109.7° |
| C8 | C12 | C9 | 113.4° | 108.8° |
| C8 | C12 | H121 | 107.3° | 109.6° |
| C8 | C12 | H122 | 108.2° | 109.6° |
| H81 | C8 | H82 | 113.5° | 109.8° |
| N10 | C13 | C14 | 118.1° | 120.0° |
| N10 | C13 | O15 | 122.4° | 120.0° |
| C13 | N10 | H10 | 118.5° | 120.1° |
| C14 | C13 | O15 | 119.5° | 120.0° |
| C13 | C14 | C17 | 124.3° | 120.1° |
| C13 | C14 | C16 | 115.8° | 120.2° |
| C14 | C17 | C19 | 118.9° | 119.8° |
| C14 | C17 | CL20 | 122.1° | 120.1° |
| C17 | C14 | C16 | 119.9° | 119.7° |
| C19 | C17 | CL20 | 119.0° | 120.1° |
| C17 | C19 | C22 | 120.1° | 120.1° |
| C17 | C19 | H19 | 119.9° | 120.0° |
| C18 | C22 | C19 | 119.5° | 120.3° |
| C18 | C22 | CL26 | 120.3° | 119.8° |
| C22 | C18 | C16 | 120.4° | 120.1° |
| C22 | C18 | S21 | 121.4° | 119.9° |
| C19 | C22 | CL26 | 120.2° | 119.9° |
| C22 | C19 | H19 | 120.0° | 119.9° |
| N23 | C28 | C30 | 110.2° | 108.2° |
| N23 | C28 | H281 | 109.1° | 109.7° |
| N23 | C28 | H282 | 109.2° | 109.7° |
| C28 | N23 | S21 | 110.0° | 121.3° |
| C28 | N23 | C27 | 109.6° | 117.4° |
| C30 | C28 | H281 | 109.1° | 109.7° |
| C30 | C28 | H282 | 109.2° | 109.7° |
| C28 | C30 | O31 | 110.9° | 109.6° |
| C28 | C30 | H301 | 108.7° | 109.5° |
| C28 | C30 | H302 | 109.0° | 109.5° |
| H281 | C28 | H282 | 110.0° | 109.7° |
| C2 | C1 | C3 | 115.3° | 115.2° |
| C1 | C3 | S7 | 104.9° | 104.8° |
| C12 | C9 | H91 | 108.7° | 109.4° |
| C12 | C9 | H92 | 109.0° | 109.4° |
| C9 | C12 | H121 | 107.3° | 109.6° |
| C9 | C12 | H122 | 108.2° | 109.6° |
| H91 | C9 | H92 | 110.6° | 109.3° |
| H121 | C12 | H122 | 112.6° | 109.6° |
| C14 | C16 | C18 | 121.2° | 119.9° |
| C14 | C16 | H16 | 119.4° | 120.0° |
| C18 | C16 | H16 | 119.4° | 120.0° |
| C16 | C18 | S21 | 118.2° | 119.9° |
| C18 | S21 | N23 | 107.3° | 107.4° |
| C18 | S21 | O24 | 109.1° | 105.8° |
| C18 | S21 | O25 | 110.4° | 105.8° |
| N23 | S21 | O24 | 108.9° | 105.8° |
| N23 | S21 | O25 | 110.8° | 105.8° |
| S21 | N23 | C27 | 109.8° | 121.3° |
| O24 | S21 | O25 | 110.4° | 125.4° |
| N23 | C27 | C29 | 109.5° | 108.4° |
| N23 | C27 | H271 | 109.4° | 109.8° |
| N23 | C27 | H272 | 109.5° | 109.4° |
| C29 | C27 | H271 | 109.4° | 109.8° |
| C29 | C27 | H272 | 109.4° | 109.7° |
| C27 | C29 | O31 | 111.6° | 109.7° |
| C27 | C29 | H291 | 108.3° | 109.5° |
| C27 | C29 | H292 | 108.8° | 109.2° |
| H271 | C27 | H272 | 109.5° | 109.8° |
| O31 | C29 | H291 | 108.3° | 109.5° |
| O31 | C29 | H292 | 108.8° | 109.5° |
| C29 | O31 | C30 | 113.8° | 107.8° |
| H291 | C29 | H292 | 111.1° | 109.4° |
| O31 | C30 | H301 | 108.6° | 109.4° |
| O31 | C30 | H302 | 109.0° | 109.4° |
| H301 | C30 | H302 | 110.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | C9 | H41 | 118.6° | 119.7° |
| C1 | C4 | C9 | H42 | 120.0° | 119.8° |
| C1 | C4 | H41 | H42 | 119.1° | 120.4° |
| C4 | C1 | C2 | C5 | 180.0° | 179.7° |
| C4 | C1 | C2 | C6 | 0.4° | 0.0° |
| C4 | C1 | C3 | C8 | 0.1° | 0.1° |
| C4 | C1 | C2 | C3 | 179.8° | 179.7° |
| C4 | C1 | C3 | S7 | 180.0° | 180.0° |
| C1 | C4 | C9 | C12 | 49.9° | 52.3° |
| C1 | C4 | C9 | H91 | 169.2° | 67.8° |
| C1 | C4 | C9 | H92 | 70.2° | 172.5° |
| C9 | C4 | H41 | H42 | 119.1° | 120.4° |
| C4 | C9 | C12 | C8 | 53.8° | 70.2° |
| C9 | C4 | C1 | C2 | 155.8° | 161.9° |
| C9 | C4 | C1 | C3 | 23.9° | 18.4° |
| C4 | C9 | C12 | H91 | 119.4° | 120.2° |
| C4 | C9 | C12 | H92 | 120.0° | 120.2° |
| C4 | C9 | H91 | H92 | 119.6° | 119.8° |
| C4 | C9 | C12 | H121 | 172.1° | 170.0° |
| C4 | C9 | C12 | H122 | 66.2° | 49.7° |
| H41 | C4 | C1 | C2 | 85.5° | 42.2° |
| H41 | C4 | C1 | C3 | 94.7° | 138.1° |
| H41 | C4 | C9 | C12 | 68.8° | 172.0° |
| H41 | C4 | C9 | H91 | 50.6° | 51.9° |
| H41 | C4 | C9 | H92 | 171.2° | 67.8° |
| H42 | C4 | C1 | C2 | 35.8° | 78.3° |
| H42 | C4 | C1 | C3 | 144.0° | 101.4° |
| H42 | C4 | C9 | C12 | 169.9° | 67.5° |
| H42 | C4 | C9 | H91 | 70.7° | 172.4° |
| H42 | C4 | C9 | H92 | 49.9° | 52.7° |
| C2 | C5 | S7 | N10 | 179.8° | 179.7° |
| C5 | C2 | C6 | C1 | 179.6° | 179.7° |
| C5 | C2 | C6 | N11 | 65.8° | 26.1° |
| C2 | C5 | N10 | C13 | 174.5° | 179.7° |
| C5 | C2 | C1 | C3 | 0.2° | 0.6° |
| C2 | C5 | S7 | C3 | 0.0° | 0.3° |
| C2 | C5 | N10 | H10 | 5.5° | 0.4° |
| S7 | C5 | C2 | C6 | 179.7° | 179.8° |
| C5 | S7 | C3 | C8 | 180.0° | 180.0° |
| S7 | C5 | N10 | C13 | 5.8° | 0.1° |
| S7 | C5 | C2 | C1 | 0.1° | 0.5° |
| C5 | S7 | C3 | C1 | 0.1° | 0.0° |
| S7 | C5 | N10 | H10 | 174.2° | 180.0° |
| N10 | C5 | C2 | C6 | 0.1° | 0.1° |
| C5 | N10 | C13 | H10 | 180.0° | 179.9° |
| C5 | N10 | C13 | C14 | 178.0° | 180.0° |
| C5 | N10 | C13 | O15 | 0.3° | 0.0° |
| N10 | C5 | C2 | C1 | 179.7° | 179.8° |
| N10 | C5 | S7 | C3 | 179.8° | 180.0° |
| C6 | C2 | C1 | C3 | 179.8° | 179.7° |
| N11 | C6 | C2 | C1 | 114.6° | 154.2° |
| C3 | C8 | C12 | H81 | 117.7° | 119.7° |
| C3 | C8 | C12 | H82 | 120.0° | 119.7° |
| C3 | C8 | H81 | H82 | 118.6° | 120.6° |
| C8 | C3 | C1 | C2 | 179.9° | 179.7° |
| C8 | C3 | C1 | S7 | 179.9° | 179.9° |
| C3 | C8 | C12 | C9 | 30.3° | 47.8° |
| C3 | C8 | C12 | H121 | 148.5° | 167.6° |
| C3 | C8 | C12 | H122 | 89.7° | 72.0° |
| C12 | C8 | H81 | H82 | 118.6° | 120.6° |
| C12 | C8 | C3 | C1 | 3.1° | 15.0° |
| C12 | C8 | C3 | S7 | 176.7° | 164.9° |
| C8 | C12 | C9 | H121 | 118.3° | 119.8° |
| C8 | C12 | C9 | H122 | 120.0° | 119.8° |
| C8 | C12 | C9 | H91 | 173.2° | 50.0° |
| C8 | C12 | C9 | H92 | 66.2° | 169.7° |
| C8 | C12 | H121 | H122 | 118.9° | 120.3° |
| H81 | C8 | C3 | C1 | 114.6° | 104.7° |
| H81 | C8 | C3 | S7 | 65.5° | 75.3° |
| H81 | C8 | C12 | C9 | 87.5° | 71.9° |
| H81 | C8 | C12 | H121 | 30.8° | 47.9° |
| H81 | C8 | C12 | H122 | 152.6° | 168.3° |
| H82 | C8 | C3 | C1 | 123.1° | 134.7° |
| H82 | C8 | C3 | S7 | 56.7° | 45.3° |
| H82 | C8 | C12 | C9 | 150.3° | 167.5° |
| H82 | C8 | C12 | H121 | 91.5° | 72.7° |
| H82 | C8 | C12 | H122 | 30.3° | 47.6° |
| N10 | C13 | C14 | O15 | 177.7° | 180.0° |
| N10 | C13 | C14 | C17 | 56.9° | 179.5° |
| N10 | C13 | C14 | C16 | 122.9° | 0.0° |
| C13 | C14 | C17 | C16 | 179.8° | 179.5° |
| C13 | C14 | C17 | C19 | 178.8° | 180.0° |
| C13 | C14 | C17 | CL20 | 0.6° | 0.2° |
| C14 | C13 | N10 | H10 | 2.0° | 0.0° |
| C13 | C14 | C16 | C18 | 179.1° | 180.0° |
| C13 | C14 | C16 | H16 | 0.9° | 0.3° |
| O15 | C13 | C14 | C17 | 125.4° | 0.5° |
| O15 | C13 | N10 | H10 | 179.7° | 180.0° |
| O15 | C13 | C14 | C16 | 54.8° | 180.0° |
| C14 | C17 | C19 | CL20 | 179.4° | 179.8° |
| C14 | C17 | C19 | C22 | 0.5° | 0.3° |
| C17 | C14 | C16 | C18 | 0.7° | 0.5° |
| C17 | C14 | C16 | H16 | 179.3° | 179.8° |
| C14 | C17 | C19 | H19 | 179.4° | 179.7° |
| C17 | C19 | C22 | C18 | 0.1° | 0.0° |
| C17 | C19 | C22 | H19 | 180.0° | 180.0° |
| C17 | C19 | C22 | CL26 | 179.8° | 180.0° |
| C19 | C17 | C14 | C16 | 0.9° | 0.5° |
| CL20 | C17 | C19 | C22 | 180.0° | 180.0° |
| CL20 | C17 | C14 | C16 | 179.7° | 179.7° |
| CL20 | C17 | C19 | H19 | 0.0° | 0.1° |
| C18 | C22 | C19 | CL26 | 179.9° | 180.0° |
| C22 | C18 | C16 | C14 | 0.1° | 0.3° |
| C22 | C18 | C16 | S21 | 179.7° | 179.9° |
| C22 | C18 | C16 | H16 | 179.9° | 180.0° |
| C18 | C22 | C19 | H19 | 180.0° | 180.0° |
| C22 | C18 | S21 | N23 | 50.4° | 65.0° |
| C22 | C18 | S21 | O24 | 67.4° | 47.6° |
| C22 | C18 | S21 | O25 | 171.2° | 177.6° |
| C19 | C22 | C18 | C16 | 0.3° | 0.0° |
| C19 | C22 | C18 | S21 | 179.4° | 180.0° |
| CL26 | C22 | C18 | C16 | 179.6° | 180.0° |
| CL26 | C22 | C18 | S21 | 0.8° | 0.1° |
| CL26 | C22 | C19 | H19 | 0.2° | 0.0° |
| N23 | C28 | C30 | H281 | 119.7° | 119.7° |
| N23 | C28 | C30 | H282 | 120.0° | 119.7° |
| N23 | C28 | H281 | H282 | 119.8° | 120.6° |
| C28 | N23 | S21 | C18 | 178.5° | 90.0° |
| C28 | N23 | S21 | C27 | 120.7° | 179.7° |
| C28 | N23 | S21 | O24 | 60.5° | 22.6° |
| C28 | N23 | S21 | O25 | 61.0° | 157.4° |
| C28 | N23 | C27 | C29 | 59.6° | 46.7° |
| C28 | N23 | C27 | H271 | 60.4° | 166.6° |
| C28 | N23 | C27 | H272 | 179.6° | 72.8° |
| N23 | C28 | C30 | O31 | 3.3° | 55.9° |
| N23 | C28 | C30 | H301 | 116.0° | 175.9° |
| N23 | C28 | C30 | H302 | 123.3° | 64.2° |
| C30 | C28 | H281 | H282 | 119.8° | 120.6° |
| C30 | C28 | N23 | S21 | 179.9° | 132.9° |
| C30 | C28 | N23 | C27 | 59.2° | 46.8° |
| C28 | C30 | O31 | C29 | 53.3° | 68.8° |
| C28 | C30 | O31 | H301 | 119.4° | 120.1° |
| C28 | C30 | O31 | H302 | 120.0° | 120.1° |
| C28 | C30 | H301 | H302 | 119.6° | 120.0° |
| H281 | C28 | N23 | S21 | 60.3° | 107.4° |
| H281 | C28 | N23 | C27 | 178.9° | 72.9° |
| H281 | C28 | C30 | O31 | 123.0° | 63.9° |
| H281 | C28 | C30 | H301 | 3.7° | 56.2° |
| H281 | C28 | C30 | H302 | 117.0° | 176.1° |
| H282 | C28 | N23 | S21 | 60.1° | 13.2° |
| H282 | C28 | N23 | C27 | 60.8° | 166.5° |
| H282 | C28 | C30 | O31 | 116.7° | 175.5° |
| H282 | C28 | C30 | H301 | 124.0° | 64.4° |
| H282 | C28 | C30 | H302 | 3.3° | 55.5° |
| C2 | C1 | C3 | S7 | 0.2° | 0.3° |
| C12 | C9 | H91 | H92 | 119.6° | 119.8° |
| C9 | C12 | H121 | H122 | 118.9° | 120.3° |
| H91 | C9 | C12 | H121 | 68.5° | 69.8° |
| H91 | C9 | C12 | H122 | 53.2° | 169.8° |
| H92 | C9 | C12 | H121 | 52.1° | 49.8° |
| H92 | C9 | C12 | H122 | 173.8° | 70.5° |
| C14 | C16 | C18 | H16 | 180.0° | 179.7° |
| C14 | C16 | C18 | S21 | 179.8° | 179.8° |
| C16 | C18 | S21 | N23 | 129.3° | 114.9° |
| C16 | C18 | S21 | O24 | 112.9° | 132.5° |
| C16 | C18 | S21 | O25 | 8.5° | 2.3° |
| H16 | C16 | C18 | S21 | 0.2° | 0.1° |
| C18 | S21 | N23 | O24 | 117.9° | 112.6° |
| C18 | S21 | N23 | O25 | 120.5° | 112.6° |
| C18 | S21 | O24 | O25 | 121.4° | 123.1° |
| C18 | S21 | N23 | C27 | 60.9° | 90.3° |
| N23 | S21 | O24 | O25 | 121.8° | 123.2° |
| S21 | N23 | C27 | C29 | 179.5° | 133.0° |
| S21 | N23 | C27 | H271 | 60.5° | 13.1° |
| S21 | N23 | C27 | H272 | 59.5° | 107.5° |
| O24 | S21 | N23 | C27 | 178.8° | 157.1° |
| O25 | S21 | N23 | C27 | 59.6° | 22.3° |
| N23 | C27 | C29 | H271 | 120.0° | 120.0° |
| N23 | C27 | C29 | H272 | 120.0° | 119.3° |
| N23 | C27 | H271 | H272 | 120.0° | 120.3° |
| N23 | C27 | C29 | O31 | 4.4° | 55.5° |
| N23 | C27 | C29 | H291 | 123.5° | 175.7° |
| N23 | C27 | C29 | H292 | 115.6° | 64.5° |
| C29 | C27 | H271 | H272 | 120.0° | 120.6° |
| C27 | C29 | O31 | H291 | 119.1° | 120.2° |
| C27 | C29 | O31 | H292 | 120.0° | 119.8° |
| C27 | C29 | H291 | H292 | 119.4° | 119.7° |
| C27 | C29 | O31 | C30 | 52.9° | 68.6° |
| H271 | C27 | C29 | O31 | 115.5° | 175.5° |
| H271 | C27 | C29 | H291 | 3.6° | 64.3° |
| H271 | C27 | C29 | H292 | 124.5° | 55.5° |
| H272 | C27 | C29 | O31 | 124.5° | 63.8° |
| H272 | C27 | C29 | H291 | 116.4° | 56.4° |
| H272 | C27 | C29 | H292 | 4.4° | 176.2° |
| O31 | C29 | H291 | H292 | 119.4° | 120.0° |
| C29 | O31 | C30 | H301 | 172.7° | 171.2° |
| C29 | O31 | C30 | H302 | 66.7° | 51.3° |
| H291 | C29 | O31 | C30 | 66.2° | 171.2° |
| H292 | C29 | O31 | C30 | 172.9° | 51.3° |
| O31 | C30 | H301 | H302 | 119.6° | 119.9° |
