3LX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | S1 | doub | 1.60Å | 1.58Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 111.8° | 109.5° |
| C13 | C12 | H22 | 108.9° | 109.5° |
| C13 | C12 | H23 | 108.9° | 109.5° |
| C12 | C13 | H24 | 109.5° | 109.5° |
| C12 | C13 | H25 | 109.5° | 109.5° |
| C12 | C13 | H26 | 109.5° | 109.5° |
| C12 | C11 | C10 | 112.2° | 109.5° |
| C12 | C11 | H20 | 108.8° | 109.4° |
| C12 | C11 | H21 | 108.8° | 109.4° |
| C11 | C12 | H22 | 108.9° | 109.4° |
| C11 | C12 | H23 | 108.9° | 109.4° |
| C11 | C10 | C9 | 112.0° | 109.5° |
| C11 | C10 | H18 | 108.9° | 109.5° |
| C11 | C10 | H19 | 108.9° | 109.5° |
| C10 | C11 | H20 | 108.8° | 109.5° |
| C10 | C11 | H21 | 108.8° | 109.5° |
| C10 | C9 | C8 | 111.4° | 109.5° |
| C10 | C9 | H16 | 109.0° | 109.4° |
| C10 | C9 | H17 | 109.0° | 109.4° |
| C9 | C10 | H18 | 108.8° | 109.4° |
| C9 | C10 | H19 | 108.8° | 109.4° |
| C9 | C8 | C7 | 112.4° | 109.5° |
| C9 | C8 | H14 | 108.8° | 109.5° |
| C9 | C8 | H15 | 108.7° | 109.5° |
| C8 | C9 | H16 | 109.0° | 109.5° |
| C8 | C9 | H17 | 109.0° | 109.5° |
| C8 | C7 | C6 | 112.0° | 109.5° |
| C8 | C7 | H12 | 108.8° | 109.4° |
| C8 | C7 | H13 | 108.8° | 109.4° |
| C7 | C8 | H14 | 108.7° | 109.4° |
| C7 | C8 | H15 | 108.7° | 109.4° |
| C7 | C6 | C5 | 112.5° | 109.5° |
| C7 | C6 | H10 | 108.7° | 109.5° |
| C7 | C6 | H11 | 108.7° | 109.5° |
| C6 | C7 | H12 | 108.8° | 109.5° |
| C6 | C7 | H13 | 108.9° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | H8 | 109.4° | 109.4° |
| C6 | C5 | H9 | 109.4° | 109.5° |
| C5 | C6 | H10 | 108.7° | 109.4° |
| C5 | C6 | H11 | 108.7° | 109.5° |
| C3 | C2 | C1 | 108.5° | 109.4° |
| C2 | C3 | C4 | 111.8° | 109.4° |
| C3 | C2 | H2 | 109.7° | 109.5° |
| C3 | C2 | H3 | 109.7° | 109.5° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C2 | C1 | S1 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C2 | H2 | 109.7° | 109.4° |
| C1 | C2 | H3 | 109.7° | 109.4° |
| C5 | C4 | C3 | 113.2° | 109.4° |
| C5 | C4 | H6 | 108.6° | 109.5° |
| C5 | C4 | H7 | 108.6° | 109.5° |
| C4 | C5 | H8 | 109.4° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.4° |
| C3 | C4 | H6 | 108.5° | 109.5° |
| C3 | C4 | H7 | 108.5° | 109.4° |
| S1 | C1 | H1 | 119.7° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.4° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H20 | C11 | H21 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.5° |
| H24 | C13 | H25 | 109.5° | 109.4° |
| H24 | C13 | H26 | 109.5° | 109.4° |
| H25 | C13 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H22 | 120.3° | 120.0° |
| C13 | C12 | C11 | H23 | 120.3° | 120.0° |
| C13 | C12 | C11 | C10 | 173.9° | 180.0° |
| C13 | C12 | C11 | H20 | 53.4° | 60.0° |
| C13 | C12 | C11 | H21 | 65.7° | 59.9° |
| C13 | C12 | H22 | H23 | 118.9° | 120.1° |
| C12 | C13 | H24 | H25 | 120.0° | 120.1° |
| C12 | C13 | H24 | H26 | 120.0° | 120.0° |
| C12 | C13 | H25 | H26 | 120.0° | 120.1° |
| C12 | C11 | C10 | H20 | 120.4° | 120.0° |
| C12 | C11 | C10 | H21 | 120.4° | 120.0° |
| C12 | C11 | C10 | C9 | 122.1° | 180.0° |
| C12 | C11 | C10 | H18 | 1.7° | 60.0° |
| C12 | C11 | C10 | H19 | 117.5° | 60.0° |
| C12 | C11 | H20 | H21 | 118.7° | 119.9° |
| C11 | C12 | H22 | H23 | 119.0° | 119.9° |
| C11 | C12 | C13 | H24 | 180.0° | 60.0° |
| C11 | C12 | C13 | H25 | 60.0° | 60.0° |
| C11 | C12 | C13 | H26 | 60.0° | 180.0° |
| C11 | C10 | C9 | H18 | 120.4° | 120.0° |
| C11 | C10 | C9 | H19 | 120.4° | 120.0° |
| C11 | C10 | C9 | C8 | 173.2° | 180.0° |
| C11 | C10 | C9 | H16 | 66.5° | 60.0° |
| C11 | C10 | C9 | H17 | 52.9° | 60.0° |
| C11 | C10 | H18 | H19 | 118.9° | 120.0° |
| C10 | C11 | H20 | H21 | 118.8° | 120.0° |
| C10 | C11 | C12 | H22 | 65.8° | 60.0° |
| C10 | C11 | C12 | H23 | 53.5° | 60.0° |
| C10 | C9 | C8 | H16 | 120.3° | 119.9° |
| C10 | C9 | C8 | H17 | 120.3° | 120.0° |
| C10 | C9 | C8 | C7 | 94.3° | 180.0° |
| C10 | C9 | C8 | H14 | 26.2° | 60.0° |
| C10 | C9 | C8 | H15 | 145.3° | 60.0° |
| C10 | C9 | H16 | H17 | 119.1° | 119.9° |
| C9 | C10 | H18 | H19 | 118.8° | 119.9° |
| C9 | C10 | C11 | H20 | 117.5° | 60.0° |
| C9 | C10 | C11 | H21 | 1.7° | 60.0° |
| C9 | C8 | C7 | H14 | 120.5° | 120.0° |
| C9 | C8 | C7 | H15 | 120.4° | 120.1° |
| C9 | C8 | C7 | C6 | 78.1° | NaN° |
| C9 | C8 | C7 | H12 | 42.3° | 60.0° |
| C9 | C8 | C7 | H13 | 161.4° | 60.0° |
| C9 | C8 | H14 | H15 | 118.7° | 120.1° |
| C8 | C9 | H16 | H17 | 119.1° | 120.1° |
| C8 | C9 | C10 | H18 | 52.8° | 60.0° |
| C8 | C9 | C10 | H19 | 66.4° | 59.9° |
| C8 | C7 | C6 | H12 | 120.4° | 120.0° |
| C8 | C7 | C6 | H13 | 120.4° | 120.0° |
| C8 | C7 | C6 | C5 | 159.9° | 180.0° |
| C8 | C7 | C6 | H10 | 39.5° | 60.1° |
| C8 | C7 | C6 | H11 | 79.6° | 60.0° |
| C8 | C7 | H12 | H13 | 118.8° | 119.9° |
| C7 | C8 | H14 | H15 | 118.6° | 119.9° |
| C7 | C8 | C9 | H16 | 145.4° | 60.1° |
| C7 | C8 | C9 | H17 | 26.0° | 60.0° |
| C7 | C6 | C5 | H10 | 120.5° | 120.0° |
| C7 | C6 | C5 | H11 | 120.4° | 120.1° |
| C7 | C6 | C5 | C4 | 178.2° | 180.0° |
| C7 | C6 | C5 | H8 | 61.8° | 60.0° |
| C7 | C6 | C5 | H9 | 58.2° | 59.9° |
| C7 | C6 | H10 | H11 | 118.6° | 120.1° |
| C6 | C7 | H12 | H13 | 118.8° | 120.1° |
| C6 | C7 | C8 | H14 | 161.4° | 60.0° |
| C6 | C7 | C8 | H15 | 42.3° | 59.9° |
| C6 | C5 | C4 | H8 | 120.0° | 119.9° |
| C6 | C5 | C4 | H9 | 120.0° | 120.0° |
| C6 | C5 | C4 | C3 | 174.1° | 180.0° |
| C6 | C5 | C4 | H6 | 53.5° | 60.1° |
| C6 | C5 | C4 | H7 | 65.3° | 60.0° |
| C6 | C5 | H8 | H9 | 120.0° | 120.0° |
| C5 | C6 | H10 | H11 | 118.6° | 120.0° |
| C5 | C6 | C7 | H12 | 79.7° | 60.1° |
| C5 | C6 | C7 | H13 | 39.5° | 60.0° |
| C3 | C2 | C1 | H2 | 119.8° | 120.0° |
| C3 | C2 | C1 | H3 | 119.9° | 120.0° |
| C2 | C3 | C4 | C5 | 118.7° | 180.0° |
| C2 | C3 | C4 | H4 | 120.4° | 120.0° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C3 | C2 | C1 | S1 | 74.8° | 125.0° |
| C3 | C2 | C1 | H1 | 105.2° | 54.7° |
| C3 | C2 | H2 | H3 | 120.5° | 120.1° |
| C2 | C3 | H4 | H5 | 118.9° | 120.1° |
| C2 | C3 | C4 | H6 | 120.7° | 60.0° |
| C2 | C3 | C4 | H7 | 1.9° | 60.0° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C2 | C1 | S1 | H1 | 180.0° | 179.7° |
| C1 | C2 | H2 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | H4 | 58.2° | 60.0° |
| C1 | C2 | C3 | H5 | 61.0° | 60.0° |
| C5 | C4 | C3 | H6 | 120.6° | 120.0° |
| C5 | C4 | C3 | H7 | 120.6° | 120.0° |
| C5 | C4 | C3 | H4 | 120.9° | 60.0° |
| C5 | C4 | C3 | H5 | 1.7° | 60.0° |
| C5 | C4 | H6 | H7 | 118.3° | 120.1° |
| C4 | C5 | H8 | H9 | 120.0° | 120.1° |
| C4 | C5 | C6 | H10 | 57.8° | 60.0° |
| C4 | C5 | C6 | H11 | 61.3° | 59.9° |
| C4 | C3 | C2 | H2 | 58.7° | 60.1° |
| C4 | C3 | C2 | H3 | 61.5° | 60.1° |
| C4 | C3 | H4 | H5 | 118.9° | 120.0° |
| C3 | C4 | H6 | H7 | 118.3° | 120.0° |
| C3 | C4 | C5 | H8 | 65.9° | 60.1° |
| C3 | C4 | C5 | H9 | 54.1° | 60.0° |
| S1 | C1 | C2 | H2 | 165.4° | 115.0° |
| S1 | C1 | C2 | H3 | 45.1° | 5.0° |
| H1 | C1 | C2 | H2 | 14.6° | 65.2° |
| H1 | C1 | C2 | H3 | 134.9° | 174.7° |
| H2 | C2 | C3 | H4 | 61.6° | 180.0° |
| H2 | C2 | C3 | H5 | 179.1° | 59.9° |
| H3 | C2 | C3 | H4 | 178.1° | 59.9° |
| H3 | C2 | C3 | H5 | 58.8° | NaN° |
| H4 | C3 | C4 | H6 | 0.4° | 180.0° |
| H4 | C3 | C4 | H7 | 118.5° | 60.0° |
| H5 | C3 | C4 | H6 | 118.9° | 60.0° |
| H5 | C3 | C4 | H7 | 122.2° | NaN° |
| H6 | C4 | C5 | H8 | 173.5° | 180.0° |
| H6 | C4 | C5 | H9 | 66.5° | 59.9° |
| H7 | C4 | C5 | H8 | 54.6° | 59.9° |
| H7 | C4 | C5 | H9 | 174.6° | 180.0° |
| H8 | C5 | C6 | H10 | 177.8° | 180.0° |
| H8 | C5 | C6 | H11 | 58.7° | 60.0° |
| H9 | C5 | C6 | H10 | 62.3° | 60.0° |
| H9 | C5 | C6 | H11 | 178.7° | 180.0° |
| H10 | C6 | C7 | H12 | 159.9° | 180.0° |
| H10 | C6 | C7 | H13 | 80.9° | 59.9° |
| H11 | C6 | C7 | H12 | 40.8° | 60.0° |
| H11 | C6 | C7 | H13 | 160.0° | 180.0° |
| H12 | C7 | C8 | H14 | 78.2° | 180.0° |
| H12 | C7 | C8 | H15 | 162.7° | 60.1° |
| H13 | C7 | C8 | H14 | 41.0° | 60.0° |
| H13 | C7 | C8 | H15 | 78.1° | 180.0° |
| H14 | C8 | C9 | H16 | 94.2° | 180.0° |
| H14 | C8 | C9 | H17 | 146.4° | 60.0° |
| H15 | C8 | C9 | H16 | 25.0° | 60.0° |
| H15 | C8 | C9 | H17 | 94.4° | 180.0° |
| H16 | C9 | C10 | H18 | 173.2° | 180.0° |
| H16 | C9 | C10 | H19 | 53.9° | 60.0° |
| H17 | C9 | C10 | H18 | 67.4° | 60.1° |
| H17 | C9 | C10 | H19 | 173.3° | 180.0° |
| H18 | C10 | C11 | H20 | 122.1° | NaN° |
| H18 | C10 | C11 | H21 | 118.7° | 60.0° |
| H19 | C10 | C11 | H20 | 2.9° | 60.0° |
| H19 | C10 | C11 | H21 | 122.1° | 180.0° |
| H20 | C11 | C12 | H22 | 173.8° | 180.0° |
| H20 | C11 | C12 | H23 | 66.9° | 60.0° |
| H21 | C11 | C12 | H22 | 54.6° | 60.1° |
| H21 | C11 | C12 | H23 | 173.9° | 180.0° |
| H22 | C12 | C13 | H24 | 59.7° | NaN° |
| H22 | C12 | C13 | H25 | 60.3° | 60.0° |
| H22 | C12 | C13 | H26 | 179.7° | 60.0° |
| H23 | C12 | C13 | H24 | 59.6° | 59.9° |
| H23 | C12 | C13 | H25 | 179.7° | 180.0° |
| H23 | C12 | C13 | H26 | 60.4° | 60.0° |
| H24 | C13 | H25 | H26 | 120.0° | 119.9° |
