KLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O4 | doub | 1.21Å | 1.22Å | |
| C13 | C1 | sing | 1.51Å | 1.49Å | |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| O2 | N1 | sing | 1.42Å | 1.37Å | |
| C1 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N2 | C1 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.44Å | |
| C4 | C6 | sing | 1.55Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C3 | C6 | sing | 1.55Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| S1 | N2 | sing | 1.66Å | 1.54Å | |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| O1 | S1 | doub | 1.42Å | 1.44Å | |
| C7 | S1 | sing | 1.81Å | 1.66Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C13 | C1 | 122.0° | 120.0° |
| O4 | C13 | N1 | 124.1° | 120.0° |
| C1 | C13 | N1 | 113.8° | 120.0° |
| C13 | C1 | C3 | 112.4° | 109.9° |
| C13 | C1 | H1 | 106.1° | 109.9° |
| C13 | C1 | N2 | 109.9° | 109.9° |
| C13 | N1 | O2 | 119.9° | 120.0° |
| C13 | N1 | H17 | 120.0° | 120.0° |
| O2 | N1 | H17 | 120.1° | 120.0° |
| N1 | O2 | H18 | 109.5° | 113.9° |
| C3 | C1 | H1 | 110.1° | 109.9° |
| C3 | C1 | N2 | 105.9° | 107.3° |
| C1 | C3 | C6 | 103.3° | 102.9° |
| C1 | C3 | H3 | 111.6° | 110.7° |
| C1 | C3 | H3A | 111.6° | 110.7° |
| H1 | C1 | N2 | 112.6° | 110.0° |
| C1 | N2 | C4 | 113.2° | 108.7° |
| C1 | N2 | S1 | 121.9° | 125.7° |
| N2 | C4 | C6 | 102.3° | 104.8° |
| N2 | C4 | H4 | 112.0° | 110.3° |
| N2 | C4 | H4A | 111.9° | 110.4° |
| C4 | N2 | S1 | 124.8° | 125.6° |
| C6 | C4 | H4 | 111.9° | 110.4° |
| C6 | C4 | H4A | 111.9° | 110.4° |
| C4 | C6 | H6 | 109.0° | 111.0° |
| C4 | C6 | H6A | 109.0° | 111.0° |
| C4 | C6 | C3 | 111.0° | 101.6° |
| H4 | C4 | H4A | 106.9° | 110.4° |
| H6 | C6 | H6A | 110.0° | 110.9° |
| H6 | C6 | C3 | 109.0° | 111.0° |
| H6A | C6 | C3 | 109.0° | 111.1° |
| C6 | C3 | H3 | 111.6° | 110.7° |
| C6 | C3 | H3A | 111.6° | 110.8° |
| H3 | C3 | H3A | 107.2° | 110.8° |
| N2 | S1 | O3 | 104.7° | 104.3° |
| N2 | S1 | O1 | 108.4° | 104.3° |
| N2 | S1 | C7 | 118.7° | 104.5° |
| O3 | S1 | O1 | 111.2° | 121.0° |
| O3 | S1 | C7 | 106.4° | 110.5° |
| O1 | S1 | C7 | 107.5° | 110.5° |
| S1 | C7 | C8 | 116.3° | 109.5° |
| S1 | C7 | H7 | 107.2° | 109.5° |
| S1 | C7 | H7A | 107.2° | 109.5° |
| C8 | C7 | H7 | 107.3° | 109.5° |
| C8 | C7 | H7A | 107.2° | 109.5° |
| C7 | C8 | H8 | 111.7° | 109.4° |
| C7 | C8 | H8A | 111.8° | 109.5° |
| C7 | C8 | C9 | 102.9° | 109.4° |
| H7 | C7 | H7A | 111.6° | 109.5° |
| H8 | C8 | H8A | 107.1° | 109.5° |
| H8 | C8 | C9 | 111.8° | 109.5° |
| H8A | C8 | C9 | 111.7° | 109.5° |
| C8 | C9 | C10 | 121.1° | 120.0° |
| C8 | C9 | C11 | 117.9° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C9 | C10 | C2 | 119.7° | 120.0° |
| C10 | C9 | C11 | 121.0° | 120.0° |
| H10 | C10 | C2 | 120.2° | 120.0° |
| C10 | C2 | H2 | 120.1° | 120.0° |
| C10 | C2 | C5 | 119.8° | 120.0° |
| H2 | C2 | C5 | 120.1° | 120.0° |
| C9 | C11 | H11 | 120.3° | 120.0° |
| C9 | C11 | C12 | 119.3° | 120.0° |
| H11 | C11 | C12 | 120.4° | 120.0° |
| C11 | C12 | C5 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C5 | C12 | H12 | 119.9° | 120.0° |
| C12 | C5 | C2 | 120.0° | 120.0° |
| C12 | C5 | H5 | 120.0° | 120.0° |
| C2 | C5 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C13 | C1 | N1 | 177.6° | 179.8° |
| O4 | C13 | N1 | O2 | 8.7° | 0.1° |
| O4 | C13 | C1 | C3 | 59.7° | 118.6° |
| O4 | C13 | C1 | H1 | 179.9° | 120.4° |
| O4 | C13 | C1 | N2 | 58.0° | 0.8° |
| O4 | C13 | N1 | H17 | 171.3° | 180.0° |
| C1 | C13 | N1 | O2 | 173.8° | 179.7° |
| C13 | C1 | C3 | H1 | 118.0° | 121.0° |
| C13 | C1 | C3 | N2 | 120.0° | 119.4° |
| C13 | C1 | H1 | N2 | 120.2° | 121.1° |
| C13 | C1 | N2 | C4 | 99.2° | 118.4° |
| C13 | C1 | C3 | C6 | 106.1° | 141.6° |
| C13 | C1 | C3 | H3 | 133.9° | 100.0° |
| C13 | C1 | C3 | H3A | 13.9° | 23.2° |
| C13 | C1 | N2 | S1 | 84.0° | 61.6° |
| C1 | C13 | N1 | H17 | 6.2° | 0.2° |
| C13 | N1 | O2 | H17 | 180.0° | 179.9° |
| N1 | C13 | C1 | C3 | 122.7° | 61.2° |
| N1 | C13 | C1 | H1 | 2.3° | 59.8° |
| N1 | C13 | C1 | N2 | 119.6° | 179.0° |
| C13 | N1 | O2 | H18 | 3.9° | 180.0° |
| C3 | C1 | H1 | N2 | 117.9° | 117.9° |
| C3 | C1 | N2 | C4 | 22.4° | 1.0° |
| C1 | C3 | C6 | C4 | 2.4° | 35.5° |
| C1 | C3 | C6 | H6 | 117.6° | 153.5° |
| C1 | C3 | C6 | H6A | 122.4° | 82.6° |
| C1 | C3 | C6 | H3 | 120.0° | 118.4° |
| C1 | C3 | C6 | H3A | 120.0° | 118.4° |
| C1 | C3 | H3 | H3A | 122.5° | 123.2° |
| C3 | C1 | N2 | S1 | 154.4° | 179.0° |
| H1 | C1 | N2 | C4 | 142.8° | 120.5° |
| H1 | C1 | C3 | C6 | 135.9° | 97.4° |
| H1 | C1 | C3 | H3 | 15.9° | 21.0° |
| H1 | C1 | C3 | H3A | 104.1° | 144.2° |
| H1 | C1 | N2 | S1 | 34.0° | 59.5° |
| C1 | N2 | C4 | S1 | 176.7° | 180.0° |
| C1 | N2 | C4 | C6 | 20.0° | 24.1° |
| C1 | N2 | C4 | H4 | 100.0° | 94.7° |
| C1 | N2 | C4 | H4A | 140.0° | 143.0° |
| N2 | C1 | C3 | C6 | 13.9° | 22.2° |
| N2 | C1 | C3 | H3 | 106.1° | 140.6° |
| N2 | C1 | C3 | H3A | 133.9° | 96.2° |
| C1 | N2 | S1 | O3 | 128.7° | 26.1° |
| C1 | N2 | S1 | O1 | 9.9° | 153.9° |
| C1 | N2 | S1 | C7 | 112.9° | 90.0° |
| N2 | C4 | C6 | H4 | 120.0° | 118.8° |
| N2 | C4 | C6 | H4A | 120.0° | 118.9° |
| N2 | C4 | H4 | H4A | 122.9° | 122.3° |
| N2 | C4 | C6 | H6 | 130.0° | 155.0° |
| N2 | C4 | C6 | H6A | 109.9° | 81.1° |
| N2 | C4 | C6 | C3 | 10.0° | 37.0° |
| C4 | N2 | S1 | O3 | 47.7° | 153.9° |
| C4 | N2 | S1 | O1 | 166.5° | 26.1° |
| C4 | N2 | S1 | C7 | 70.7° | 90.0° |
| C6 | C4 | H4 | H4A | 122.9° | 122.3° |
| C4 | C6 | H6 | H6A | 119.4° | 123.9° |
| C4 | C6 | H6 | C3 | 121.2° | 112.2° |
| C4 | C6 | H6A | C3 | 121.2° | 112.2° |
| C4 | C6 | C3 | H3 | 117.6° | 153.9° |
| C4 | C6 | C3 | H3A | 122.5° | 82.9° |
| C6 | C4 | N2 | S1 | 156.6° | 155.9° |
| H4 | C4 | C6 | H6 | 10.0° | 36.2° |
| H4 | C4 | C6 | H6A | 130.0° | 160.1° |
| H4 | C4 | C6 | C3 | 110.0° | 81.8° |
| H4 | C4 | N2 | S1 | 83.3° | 85.3° |
| H4A | C4 | C6 | H6 | 110.0° | 86.1° |
| H4A | C4 | C6 | H6A | 10.1° | 37.7° |
| H4A | C4 | C6 | C3 | 130.0° | 155.9° |
| H4A | C4 | N2 | S1 | 36.7° | 37.0° |
| H6 | C6 | H6A | C3 | 119.4° | 123.9° |
| H6 | C6 | C3 | H3 | 122.4° | 88.1° |
| H6 | C6 | C3 | H3A | 2.5° | 35.2° |
| H6A | C6 | C3 | H3 | 2.4° | 35.8° |
| H6A | C6 | C3 | H3A | 117.6° | 159.1° |
| C6 | C3 | H3 | H3A | 122.5° | 123.3° |
| N2 | S1 | O3 | O1 | 116.8° | 116.8° |
| N2 | S1 | O3 | C7 | 126.4° | 111.7° |
| N2 | S1 | O1 | C7 | 129.4° | 111.8° |
| N2 | S1 | C7 | C8 | 25.2° | 180.0° |
| N2 | S1 | C7 | H7 | 145.2° | 60.0° |
| N2 | S1 | C7 | H7A | 94.8° | 60.0° |
| O3 | S1 | O1 | C7 | 116.1° | 131.5° |
| O3 | S1 | C7 | C8 | 142.7° | 68.4° |
| O3 | S1 | C7 | H7 | 97.3° | 51.6° |
| O3 | S1 | C7 | H7A | 22.7° | 171.6° |
| O1 | S1 | C7 | C8 | 98.1° | 68.4° |
| O1 | S1 | C7 | H7 | 21.9° | 171.6° |
| O1 | S1 | C7 | H7A | 141.9° | 51.6° |
| S1 | C7 | C8 | H7 | 120.0° | 120.0° |
| S1 | C7 | C8 | H7A | 120.0° | 120.0° |
| S1 | C7 | H7 | H7A | 117.2° | 120.0° |
| S1 | C7 | C8 | H8 | 76.8° | 60.0° |
| S1 | C7 | C8 | H8A | 43.1° | 60.0° |
| S1 | C7 | C8 | C9 | 163.2° | 180.0° |
| C8 | C7 | H7 | H7A | 117.2° | 120.0° |
| C7 | C8 | H8 | H8A | 122.7° | 120.0° |
| C7 | C8 | H8 | C9 | 114.7° | 119.9° |
| C7 | C8 | H8A | C9 | 114.7° | 120.0° |
| C7 | C8 | C9 | C10 | 140.9° | 90.0° |
| C7 | C8 | C9 | C11 | 38.7° | 90.3° |
| H7 | C7 | C8 | H8 | 163.2° | 180.0° |
| H7 | C7 | C8 | H8A | 76.8° | 60.0° |
| H7 | C7 | C8 | C9 | 43.2° | 60.0° |
| H7A | C7 | C8 | H8 | 43.2° | 60.0° |
| H7A | C7 | C8 | H8A | 163.1° | 180.0° |
| H7A | C7 | C8 | C9 | 76.8° | 60.0° |
| H8 | C8 | H8A | C9 | 122.7° | 120.0° |
| H8 | C8 | C9 | C10 | 20.9° | 29.9° |
| H8 | C8 | C9 | C11 | 158.7° | 149.7° |
| H8A | C8 | C9 | C10 | 99.0° | 150.0° |
| H8A | C8 | C9 | C11 | 81.3° | 29.6° |
| C8 | C9 | C10 | C11 | 179.6° | 179.6° |
| C8 | C9 | C10 | H10 | 1.0° | 0.1° |
| C8 | C9 | C10 | C2 | 179.0° | 180.0° |
| C8 | C9 | C11 | H11 | 1.1° | 0.1° |
| C8 | C9 | C11 | C12 | 178.9° | 179.9° |
| C9 | C10 | H10 | C2 | 180.0° | 179.9° |
| C9 | C10 | C2 | H2 | 179.1° | 179.9° |
| C10 | C9 | C11 | H11 | 178.6° | 179.7° |
| C10 | C9 | C11 | C12 | 1.4° | 0.3° |
| C9 | C10 | C2 | C5 | 0.8° | 0.1° |
| H10 | C10 | C2 | H2 | 0.9° | 0.1° |
| H10 | C10 | C9 | C11 | 178.7° | 179.7° |
| H10 | C10 | C2 | C5 | 179.2° | 179.9° |
| C10 | C2 | H2 | C5 | 180.0° | 180.0° |
| C2 | C10 | C9 | C11 | 1.3° | 0.4° |
| C10 | C2 | C5 | C12 | 0.5° | 0.3° |
| C10 | C2 | C5 | H5 | 179.5° | 179.9° |
| H2 | C2 | C5 | C12 | 179.5° | 179.7° |
| H2 | C2 | C5 | H5 | 0.5° | 0.1° |
| C9 | C11 | H11 | C12 | 180.0° | 180.0° |
| C9 | C11 | C12 | C5 | 1.1° | 0.1° |
| C9 | C11 | C12 | H12 | 178.9° | 180.0° |
| H11 | C11 | C12 | C5 | 178.9° | 179.9° |
| H11 | C11 | C12 | H12 | 1.1° | 0.0° |
| C11 | C12 | C5 | H12 | 180.0° | 179.9° |
| C11 | C12 | C5 | C2 | 0.6° | 0.4° |
| C11 | C12 | C5 | H5 | 179.4° | 180.0° |
| C12 | C5 | C2 | H5 | 180.0° | 179.6° |
| H12 | C12 | C5 | C2 | 179.4° | 179.7° |
| H12 | C12 | C5 | H5 | 0.6° | 0.1° |
| H17 | N1 | O2 | H18 | 176.1° | 0.1° |
