2LS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C27 | sing | 1.53Å | 1.54Å | |
| N24 | C25 | sing | 1.47Å | 1.48Å | |
| C45 | C34 | sing | 1.53Å | 1.36Å | |
| O40 | C34 | sing | 1.43Å | 1.42Å | |
| O40 | C35 | sing | 1.43Å | 1.39Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | C33 | sing | 1.53Å | 1.55Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | sing | 1.53Å | 1.55Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.53Å | 1.55Å | |
| C33 | O43 | sing | 1.43Å | 1.44Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C33 | H19 | sing | 1.09Å | 1.10Å | |
| C45 | H20 | sing | 1.09Å | 1.10Å | |
| C45 | H21 | sing | 1.09Å | 1.10Å | |
| C45 | H22 | sing | 1.09Å | 1.10Å | |
| C35 | H23 | sing | 1.09Å | 1.10Å | |
| C35 | H24 | sing | 1.09Å | 1.10Å | |
| O43 | H25 | sing | 0.97Å | 0.95Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C29 | H28 | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| N24 | H31 | sing | 1.01Å | 1.00Å | |
| N24 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C27 | C28 | 108.7° | 109.5° |
| C29 | C27 | C26 | 113.5° | 109.5° |
| C29 | C27 | H27 | 108.6° | 109.5° |
| C27 | C29 | H28 | 109.5° | 109.5° |
| C27 | C29 | H29 | 109.4° | 109.5° |
| C27 | C29 | H30 | 109.5° | 109.5° |
| N24 | C25 | C26 | 107.8° | 109.5° |
| N24 | C25 | C33 | 111.3° | 109.5° |
| N24 | C25 | H26 | 108.8° | 109.5° |
| C25 | N24 | H31 | 109.5° | 111.0° |
| C25 | N24 | H2 | 109.5° | 111.0° |
| C45 | C34 | O40 | 94.4° | 117.8° |
| C45 | C34 | C35 | 98.0° | 117.8° |
| C45 | C34 | C33 | 136.9° | 115.7° |
| C34 | C45 | H20 | 109.5° | 109.5° |
| C34 | C45 | H21 | 109.5° | 109.5° |
| C34 | C45 | H22 | 109.5° | 109.5° |
| C34 | O40 | C35 | 65.9° | 64.7° |
| O40 | C34 | C35 | 56.1° | 57.6° |
| O40 | C34 | C33 | 115.1° | 117.8° |
| O40 | C35 | C34 | 58.0° | 57.7° |
| O40 | C35 | H23 | 120.3° | 117.8° |
| O40 | C35 | H24 | 120.3° | 117.8° |
| C26 | C25 | C33 | 112.9° | 109.4° |
| C25 | C26 | C27 | 113.1° | 109.4° |
| C25 | C26 | H14 | 108.6° | 109.5° |
| C25 | C26 | H15 | 108.6° | 109.5° |
| C26 | C25 | H26 | 108.0° | 109.5° |
| C25 | C33 | C34 | 105.3° | 109.5° |
| C25 | C33 | O43 | 111.4° | 109.5° |
| C25 | C33 | H19 | 108.8° | 109.5° |
| C33 | C25 | H26 | 107.9° | 109.4° |
| C35 | C34 | C33 | 124.2° | 117.8° |
| C34 | C35 | H23 | 120.3° | 117.8° |
| C34 | C35 | H24 | 120.3° | 117.8° |
| C34 | C33 | O43 | 112.0° | 109.4° |
| C34 | C33 | H19 | 108.8° | 109.5° |
| C28 | C27 | C26 | 108.6° | 109.5° |
| C27 | C28 | H16 | 109.5° | 109.4° |
| C27 | C28 | H17 | 109.5° | 109.5° |
| C27 | C28 | H18 | 109.5° | 109.5° |
| C28 | C27 | H27 | 108.7° | 109.4° |
| C27 | C26 | H14 | 108.5° | 109.4° |
| C27 | C26 | H15 | 108.5° | 109.5° |
| C26 | C27 | H27 | 108.5° | 109.5° |
| O43 | C33 | H19 | 110.3° | 109.4° |
| C33 | O43 | H25 | 109.5° | 114.0° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H16 | C28 | H18 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.4° | 109.5° |
| H20 | C45 | H21 | 109.5° | 109.5° |
| H20 | C45 | H22 | 109.5° | 109.4° |
| H21 | C45 | H22 | 109.5° | 109.5° |
| H23 | C35 | H24 | 109.5° | 115.7° |
| H28 | C29 | H29 | 109.5° | 109.4° |
| H28 | C29 | H30 | 109.5° | 109.5° |
| H29 | C29 | H30 | 109.5° | 109.4° |
| H31 | N24 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C27 | C26 | C25 | 42.5° | 65.0° |
| C29 | C27 | C28 | C26 | 124.0° | 120.0° |
| C29 | C27 | C28 | H27 | 118.1° | 120.0° |
| C29 | C27 | C26 | H27 | 120.9° | 120.0° |
| C29 | C27 | C26 | H14 | 78.1° | 175.0° |
| C29 | C27 | C26 | H15 | 163.0° | 55.0° |
| C29 | C27 | C28 | H16 | 180.0° | 60.0° |
| C29 | C27 | C28 | H17 | 60.0° | 60.0° |
| C29 | C27 | C28 | H18 | 60.0° | 180.0° |
| C27 | C29 | H28 | H29 | 120.0° | 120.0° |
| C27 | C29 | H28 | H30 | 120.0° | 120.0° |
| C27 | C29 | H29 | H30 | 120.0° | 120.0° |
| N24 | C25 | C26 | C33 | 123.4° | 120.0° |
| N24 | C25 | C26 | H26 | 117.4° | 120.1° |
| N24 | C25 | C33 | H26 | 119.3° | 120.0° |
| N24 | C25 | C33 | C34 | 66.4° | 60.0° |
| N24 | C25 | C26 | C27 | 113.6° | 65.0° |
| N24 | C25 | C33 | O43 | 55.2° | 60.0° |
| N24 | C25 | C26 | H14 | 6.9° | 54.9° |
| N24 | C25 | C26 | H15 | 125.9° | 175.0° |
| N24 | C25 | C33 | H19 | 177.1° | 180.0° |
| C25 | N24 | H31 | H2 | 120.0° | 123.9° |
| C45 | C34 | O40 | C35 | 96.6° | 106.8° |
| C45 | C34 | O40 | C33 | 147.7° | 146.3° |
| C45 | C34 | C33 | C25 | 46.6° | 33.1° |
| C45 | C34 | C35 | C33 | 170.7° | 146.3° |
| C45 | C34 | C33 | O43 | 167.8° | 153.0° |
| C45 | C34 | C33 | H19 | 69.9° | 87.0° |
| C34 | C45 | H20 | H21 | 120.0° | 120.0° |
| C34 | C45 | H20 | H22 | 120.0° | 120.0° |
| C34 | C45 | H21 | H22 | 120.0° | 120.0° |
| C45 | C34 | C35 | H23 | 161.1° | 0.0° |
| C45 | C34 | C35 | H24 | 18.9° | 146.3° |
| O40 | C34 | C33 | C25 | 82.1° | 114.0° |
| O40 | C34 | C35 | C33 | 99.3° | 106.9° |
| O40 | C34 | C33 | O43 | 39.1° | 6.0° |
| O40 | C34 | C33 | H19 | 161.3° | 126.0° |
| O40 | C34 | C45 | H20 | 180.0° | 31.6° |
| O40 | C34 | C45 | H21 | 60.0° | 88.4° |
| O40 | C34 | C45 | H22 | 60.0° | 151.6° |
| C34 | O40 | C35 | H23 | 108.9° | 106.9° |
| C34 | O40 | C35 | H24 | 108.9° | 106.8° |
| O40 | C35 | H23 | H24 | 145.8° | 147.0° |
| C26 | C25 | C33 | H26 | 119.2° | 120.0° |
| C26 | C25 | C33 | C34 | 172.2° | 180.0° |
| C25 | C26 | C27 | C28 | 163.5° | 175.0° |
| C25 | C26 | C27 | H14 | 120.5° | 120.0° |
| C25 | C26 | C27 | H15 | 120.5° | 120.0° |
| C26 | C25 | C33 | O43 | 66.2° | 60.0° |
| C25 | C26 | H14 | H15 | 118.4° | 120.0° |
| C26 | C25 | C33 | H19 | 55.7° | 60.0° |
| C25 | C26 | C27 | H27 | 78.5° | 55.0° |
| C26 | C25 | N24 | H31 | 180.0° | 60.0° |
| C26 | C25 | N24 | H2 | 60.0° | 64.0° |
| C25 | C33 | C34 | C35 | 146.9° | 180.0° |
| C25 | C33 | C34 | O43 | 121.3° | 120.0° |
| C25 | C33 | C34 | H19 | 116.5° | 120.1° |
| C33 | C25 | C26 | C27 | 123.0° | 175.0° |
| C25 | C33 | O43 | H19 | 121.0° | 120.0° |
| C33 | C25 | C26 | H14 | 116.5° | 65.1° |
| C33 | C25 | C26 | H15 | 2.4° | 55.0° |
| C25 | C33 | O43 | H25 | 180.0° | 60.0° |
| C33 | C25 | N24 | H31 | 55.7° | 60.0° |
| C33 | C25 | N24 | H2 | 64.3° | 176.1° |
| C35 | C34 | C33 | O43 | 25.7° | 60.0° |
| C35 | C34 | C33 | H19 | 96.6° | 59.9° |
| C35 | C34 | C45 | H20 | 123.6° | 34.4° |
| C35 | C34 | C45 | H21 | 3.6° | 154.4° |
| C35 | C34 | C45 | H22 | 116.4° | 85.6° |
| C34 | C35 | H23 | H24 | 145.8° | 147.0° |
| C34 | C33 | O43 | H19 | 121.3° | 120.0° |
| C33 | C34 | C45 | H20 | 45.1° | 178.7° |
| C33 | C34 | C45 | H21 | 165.1° | 58.7° |
| C33 | C34 | C45 | H22 | 74.9° | 61.4° |
| C33 | C34 | C35 | H23 | 9.7° | 146.3° |
| C33 | C34 | C35 | H24 | 151.8° | 0.0° |
| C34 | C33 | O43 | H25 | 62.3° | 60.0° |
| C34 | C33 | C25 | H26 | 52.9° | 60.0° |
| C28 | C27 | C26 | H27 | 118.0° | 120.0° |
| C28 | C27 | C26 | H14 | 43.0° | 55.0° |
| C28 | C27 | C26 | H15 | 75.9° | 65.1° |
| C27 | C28 | H16 | H17 | 120.0° | 120.0° |
| C27 | C28 | H16 | H18 | 120.0° | 120.0° |
| C27 | C28 | H17 | H18 | 120.0° | 120.0° |
| C28 | C27 | C29 | H28 | 180.0° | 179.9° |
| C28 | C27 | C29 | H29 | 60.0° | 59.9° |
| C28 | C27 | C29 | H30 | 60.0° | 60.0° |
| C27 | C26 | H14 | H15 | 118.3° | 120.0° |
| C26 | C27 | C28 | H16 | 56.0° | 60.0° |
| C26 | C27 | C28 | H17 | 176.0° | 180.0° |
| C26 | C27 | C28 | H18 | 64.0° | 60.0° |
| C27 | C26 | C25 | H26 | 3.8° | 55.0° |
| C26 | C27 | C29 | H28 | 59.0° | 60.0° |
| C26 | C27 | C29 | H29 | 61.0° | 180.0° |
| C26 | C27 | C29 | H30 | 179.0° | 60.0° |
| O43 | C33 | C25 | H26 | 174.6° | 180.0° |
| H14 | C26 | C25 | H26 | 124.3° | 175.0° |
| H14 | C26 | C27 | H27 | 161.0° | 65.0° |
| H15 | C26 | C25 | H26 | 116.8° | 64.9° |
| H15 | C26 | C27 | H27 | 42.1° | 175.0° |
| H16 | C28 | H17 | H18 | 120.0° | 120.0° |
| H16 | C28 | C27 | H27 | 61.9° | 180.0° |
| H17 | C28 | C27 | H27 | 58.1° | 60.0° |
| H18 | C28 | C27 | H27 | 178.0° | 60.0° |
| H19 | C33 | O43 | H25 | 59.0° | 180.0° |
| H19 | C33 | C25 | H26 | 63.6° | 60.0° |
| H20 | C45 | H21 | H22 | 120.0° | 120.0° |
| H26 | C25 | N24 | H31 | 63.1° | 179.9° |
| H26 | C25 | N24 | H2 | 176.9° | 56.1° |
| H27 | C27 | C29 | H28 | 61.9° | 60.0° |
| H27 | C27 | C29 | H29 | 178.1° | 60.0° |
| H27 | C27 | C29 | H30 | 58.1° | 180.0° |
| H28 | C29 | H29 | H30 | 120.0° | 120.0° |
