K1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C20 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | C7 | sing | 1.53Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C17 | sing | 1.47Å | 1.49Å | |
| C11 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | O16 | sing | 1.36Å | 1.37Å | |
| O14 | C11 | sing | 1.37Å | 1.36Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O14 | C15 | sing | 1.44Å | 1.43Å | |
| C15 | O16 | sing | 1.44Å | 1.43Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | O19 | doub | 1.22Å | 1.27Å | |
| C17 | O18 | sing | 1.35Å | 1.26Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C20 | N21 | sing | 1.47Å | 1.44Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| N21 | C22 | sing | 1.35Å | 1.38Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| C22 | C24 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | N27 | sing | 1.47Å | 1.48Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 1.01Å | 1.00Å | |
| N27 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C4 | 111.5° | 109.5° |
| C1 | C2 | C3 | 109.6° | 109.5° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C4 | C2 | C3 | 108.2° | 109.5° |
| C4 | C2 | H2 | 109.1° | 109.5° |
| C2 | C4 | C5 | 115.4° | 109.5° |
| C2 | C4 | H4 | 108.0° | 109.4° |
| C2 | C4 | H4A | 108.0° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.4° |
| H3 | C3 | H3B | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C5 | C4 | H4A | 108.0° | 109.5° |
| C4 | C5 | C20 | 108.6° | 109.5° |
| C4 | C5 | C7 | 110.0° | 109.5° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| H4 | C4 | H4A | 109.4° | 109.5° |
| C20 | C5 | C7 | 109.3° | 109.4° |
| C20 | C5 | H5 | 109.7° | 109.5° |
| C5 | C20 | N21 | 111.7° | 109.4° |
| C5 | C20 | H20 | 108.9° | 109.5° |
| C5 | C20 | H20A | 108.9° | 109.5° |
| C7 | C5 | H5 | 109.7° | 109.4° |
| C5 | C7 | C8 | 115.7° | 109.5° |
| C5 | C7 | H7 | 107.9° | 109.5° |
| C5 | C7 | H7A | 107.9° | 109.5° |
| C8 | C7 | H7 | 107.9° | 109.4° |
| C8 | C7 | H7A | 107.9° | 109.5° |
| C7 | C8 | C13 | 116.9° | 120.0° |
| C7 | C8 | C9 | 123.2° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| C13 | C8 | C9 | 119.9° | 120.0° |
| C8 | C13 | C12 | 122.0° | 120.4° |
| C8 | C13 | H13 | 119.0° | 119.8° |
| C8 | C9 | C10 | 117.0° | 119.7° |
| C8 | C9 | C17 | 125.5° | 120.2° |
| C10 | C9 | C17 | 117.5° | 120.1° |
| C9 | C10 | C11 | 122.5° | 119.6° |
| C9 | C10 | O16 | 126.0° | 131.6° |
| C9 | C17 | O19 | 117.6° | 120.0° |
| C9 | C17 | O18 | 117.4° | 120.0° |
| C11 | C10 | O16 | 111.5° | 108.7° |
| C10 | C11 | O14 | 112.9° | 108.6° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C10 | O16 | C15 | 99.4° | 105.6° |
| O14 | C11 | C12 | 125.8° | 131.5° |
| C11 | O14 | C15 | 99.1° | 105.5° |
| C11 | C12 | C13 | 117.3° | 120.3° |
| C11 | C12 | H12 | 121.3° | 119.8° |
| C13 | C12 | H12 | 121.4° | 119.8° |
| C12 | C13 | H13 | 119.0° | 119.8° |
| O14 | C15 | O16 | 113.4° | 103.7° |
| O14 | C15 | H15 | 108.5° | 110.6° |
| O14 | C15 | H15A | 108.5° | 110.6° |
| O16 | C15 | H15 | 108.5° | 110.6° |
| O16 | C15 | H15A | 108.5° | 110.6° |
| H15 | C15 | H15A | 109.4° | 110.7° |
| O19 | C17 | O18 | 125.0° | 120.0° |
| C17 | O18 | HO18 | 109.5° | 117.0° |
| N21 | C20 | H20 | 108.9° | 109.5° |
| N21 | C20 | H20A | 108.9° | 109.5° |
| C20 | N21 | C22 | 119.6° | 120.0° |
| C20 | N21 | HN21 | 120.2° | 120.0° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| C22 | N21 | HN21 | 120.2° | 120.0° |
| N21 | C22 | O23 | 125.0° | 120.0° |
| N21 | C22 | C24 | 113.3° | 120.0° |
| O23 | C22 | C24 | 121.8° | 120.0° |
| C22 | C24 | C25 | 109.4° | 109.5° |
| C22 | C24 | H24 | 109.5° | 109.4° |
| C22 | C24 | H24A | 109.5° | 109.5° |
| C25 | C24 | H24 | 109.5° | 109.5° |
| C25 | C24 | H24A | 109.5° | 109.5° |
| C24 | C25 | C26 | 108.1° | 109.5° |
| C24 | C25 | H25 | 109.8° | 109.5° |
| C24 | C25 | H25A | 109.8° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| C26 | C25 | H25 | 109.8° | 109.5° |
| C26 | C25 | H25A | 109.8° | 109.5° |
| C25 | C26 | N27 | 109.4° | 109.4° |
| C25 | C26 | H26 | 109.5° | 109.5° |
| C25 | C26 | H26A | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| N27 | C26 | H26 | 109.5° | 109.5° |
| N27 | C26 | H26A | 109.5° | 109.5° |
| C26 | N27 | HN27 | 109.5° | 111.0° |
| C26 | N27 | HN2A | 109.5° | 111.0° |
| H26 | C26 | H26A | 109.5° | 109.5° |
| HN27 | N27 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C4 | C3 | 120.6° | 120.0° |
| C1 | C2 | C4 | H2 | 120.7° | 120.0° |
| C1 | C2 | C3 | H2 | 119.6° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 55.4° |
| C1 | C2 | C3 | H3A | 60.0° | 175.4° |
| C1 | C2 | C3 | H3B | 60.0° | 64.6° |
| C1 | C2 | C4 | C5 | 54.1° | 65.9° |
| C1 | C2 | C4 | H4 | 175.0° | 174.1° |
| C1 | C2 | C4 | H4A | 66.8° | 54.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C4 | 180.0° | 60.0° |
| H1 | C1 | C2 | C3 | 60.2° | 180.0° |
| H1 | C1 | C2 | H2 | 59.3° | 60.0° |
| H1A | C1 | C2 | C4 | 60.0° | 60.0° |
| H1A | C1 | C2 | C3 | 179.8° | 60.0° |
| H1A | C1 | C2 | H2 | 60.6° | NaN° |
| H1B | C1 | C2 | C4 | 60.0° | 180.0° |
| H1B | C1 | C2 | C3 | 59.8° | 60.0° |
| H1B | C1 | C2 | H2 | 179.4° | 60.0° |
| C4 | C2 | C3 | H2 | 118.6° | 120.0° |
| C4 | C2 | C3 | H3 | 58.2° | 64.6° |
| C4 | C2 | C3 | H3A | 178.1° | 55.4° |
| C4 | C2 | C3 | H3B | 61.9° | 175.4° |
| C2 | C4 | C5 | H4 | 120.9° | 119.9° |
| C2 | C4 | C5 | H4A | 120.9° | 120.0° |
| C2 | C4 | H4 | H4A | 117.3° | 120.0° |
| C2 | C4 | C5 | C20 | 178.9° | 173.8° |
| C2 | C4 | C5 | C7 | 59.4° | 66.3° |
| C2 | C4 | C5 | H5 | 61.2° | 53.7° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | C4 | C5 | 174.8° | 174.1° |
| C3 | C2 | C4 | H4 | 64.4° | 54.1° |
| C3 | C2 | C4 | H4A | 53.9° | 65.9° |
| H2 | C2 | C3 | H3 | 60.4° | 175.3° |
| H2 | C2 | C3 | H3A | 59.5° | 64.7° |
| H2 | C2 | C3 | H3B | 179.5° | 55.3° |
| H2 | C2 | C4 | C5 | 66.6° | 54.1° |
| H2 | C2 | C4 | H4 | 54.3° | 65.9° |
| H2 | C2 | C4 | H4A | 172.5° | 174.1° |
| H3 | C3 | H3A | H3B | 120.0° | 119.9° |
| C5 | C4 | H4 | H4A | 117.3° | 120.1° |
| C4 | C5 | C20 | C7 | 120.0° | 120.0° |
| C4 | C5 | C20 | H5 | 119.8° | 120.1° |
| C4 | C5 | C7 | H5 | 120.6° | 120.0° |
| C4 | C5 | C7 | C8 | 174.4° | 177.5° |
| C4 | C5 | C7 | H7 | 53.5° | 57.5° |
| C4 | C5 | C7 | H7A | 64.7° | 62.5° |
| C4 | C5 | C20 | N21 | 65.3° | 65.0° |
| C4 | C5 | C20 | H20 | 55.0° | 175.0° |
| C4 | C5 | C20 | H20A | 174.3° | 55.0° |
| H4 | C4 | C5 | C20 | 58.1° | 66.3° |
| H4 | C4 | C5 | C7 | 61.5° | 53.7° |
| H4 | C4 | C5 | H5 | 177.9° | 173.7° |
| H4A | C4 | C5 | C20 | 60.2° | 53.8° |
| H4A | C4 | C5 | C7 | 179.7° | 173.7° |
| H4A | C4 | C5 | H5 | 59.6° | 66.3° |
| C20 | C5 | C7 | H5 | 120.3° | 120.0° |
| C20 | C5 | C7 | C8 | 66.5° | 62.5° |
| C20 | C5 | C7 | H7 | 172.6° | 177.6° |
| C20 | C5 | C7 | H7A | 54.4° | 57.5° |
| C5 | C20 | N21 | H20 | 120.3° | 120.0° |
| C5 | C20 | N21 | H20A | 120.3° | 120.0° |
| C5 | C20 | H20 | H20A | 119.0° | 120.0° |
| C5 | C20 | N21 | C22 | 117.2° | 180.0° |
| C5 | C20 | N21 | HN21 | 62.8° | 0.0° |
| C5 | C7 | C8 | H7 | 120.9° | 120.0° |
| C5 | C7 | C8 | H7A | 120.9° | 120.0° |
| C5 | C7 | H7 | H7A | 117.1° | 120.0° |
| C5 | C7 | C8 | C13 | 51.9° | 96.4° |
| C5 | C7 | C8 | C9 | 130.3° | 83.8° |
| C7 | C5 | C20 | N21 | 54.6° | 175.0° |
| C7 | C5 | C20 | H20 | 174.9° | 55.0° |
| C7 | C5 | C20 | H20A | 65.7° | 65.0° |
| H5 | C5 | C7 | C8 | 53.8° | 57.5° |
| H5 | C5 | C7 | H7 | 67.1° | 62.5° |
| H5 | C5 | C7 | H7A | 174.7° | 177.5° |
| H5 | C5 | C20 | N21 | 174.9° | 55.1° |
| H5 | C5 | C20 | H20 | 64.8° | 64.9° |
| H5 | C5 | C20 | H20A | 54.6° | 175.0° |
| C8 | C7 | H7 | H7A | 117.2° | 120.0° |
| C7 | C8 | C13 | C9 | 177.9° | 179.8° |
| C7 | C8 | C9 | C10 | 178.6° | 180.0° |
| C7 | C8 | C9 | C17 | 2.0° | 0.0° |
| C7 | C8 | C13 | C12 | 178.7° | 179.6° |
| C7 | C8 | C13 | H13 | 1.3° | 0.3° |
| H7 | C7 | C8 | C13 | 69.0° | 143.6° |
| H7 | C7 | C8 | C9 | 108.8° | 36.2° |
| H7A | C7 | C8 | C13 | 172.8° | 23.6° |
| H7A | C7 | C8 | C9 | 9.4° | 156.1° |
| C13 | C8 | C9 | C10 | 0.8° | 0.3° |
| C13 | C8 | C9 | C17 | 179.7° | 179.8° |
| C8 | C13 | C12 | C11 | 0.6° | 0.7° |
| C8 | C13 | C12 | H13 | 180.0° | 179.4° |
| C8 | C13 | C12 | H12 | 179.4° | 179.7° |
| C8 | C9 | C10 | C17 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | O16 | 179.6° | 179.9° |
| C9 | C8 | C13 | C12 | 0.9° | 0.6° |
| C9 | C8 | C13 | H13 | 179.2° | 180.0° |
| C8 | C9 | C17 | O19 | 131.6° | 83.9° |
| C8 | C9 | C17 | O18 | 50.3° | 96.1° |
| C9 | C10 | C11 | O16 | 179.2° | 180.0° |
| C9 | C10 | C11 | O14 | 179.1° | 180.0° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C9 | C10 | O16 | C15 | 167.7° | 162.8° |
| C10 | C9 | C17 | O19 | 48.9° | 96.1° |
| C10 | C9 | C17 | O18 | 129.1° | 83.8° |
| C17 | C9 | C10 | C11 | 180.0° | 180.0° |
| C17 | C9 | C10 | O16 | 0.9° | 0.1° |
| C9 | C17 | O19 | O18 | 177.9° | 180.0° |
| C9 | C17 | O18 | HO18 | 177.9° | 175.0° |
| C10 | C11 | O14 | C12 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.4° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C10 | C11 | O14 | C15 | 11.3° | 17.3° |
| C11 | C10 | O16 | C15 | 11.4° | 17.3° |
| O16 | C10 | C11 | O14 | 0.1° | 0.0° |
| O16 | C10 | C11 | C12 | 179.5° | 180.0° |
| C10 | O16 | C15 | O14 | 19.5° | 27.1° |
| C10 | O16 | C15 | H15 | 140.1° | 145.7° |
| C10 | O16 | C15 | H15A | 101.1° | 91.4° |
| O14 | C11 | C12 | C13 | 179.0° | 179.7° |
| O14 | C11 | C12 | H12 | 1.0° | 0.1° |
| C11 | O14 | C15 | O16 | 19.4° | 27.1° |
| C11 | O14 | C15 | H15 | 140.0° | 145.6° |
| C11 | O14 | C15 | H15A | 101.2° | 91.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.6° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C12 | C11 | O14 | C15 | 168.0° | 162.7° |
| H12 | C12 | C13 | H13 | 0.5° | 0.4° |
| O14 | C15 | O16 | H15 | 120.6° | 118.5° |
| O14 | C15 | O16 | H15A | 120.6° | 118.5° |
| O14 | C15 | H15 | H15A | 118.2° | 122.9° |
| O16 | C15 | H15 | H15A | 118.2° | 122.9° |
| O19 | C17 | O18 | HO18 | 0.0° | 5.0° |
| N21 | C20 | H20 | H20A | 119.0° | 120.0° |
| C20 | N21 | C22 | HN21 | 180.0° | 180.0° |
| C20 | N21 | C22 | O23 | 14.1° | 0.0° |
| C20 | N21 | C22 | C24 | 165.5° | 179.9° |
| H20 | C20 | N21 | C22 | 3.1° | 60.0° |
| H20 | C20 | N21 | HN21 | 176.9° | 120.0° |
| H20A | C20 | N21 | C22 | 122.4° | 60.0° |
| H20A | C20 | N21 | HN21 | 57.5° | 120.0° |
| N21 | C22 | O23 | C24 | 179.6° | 179.9° |
| N21 | C22 | C24 | C25 | 102.8° | 180.0° |
| N21 | C22 | C24 | H24 | 137.3° | 60.0° |
| N21 | C22 | C24 | H24A | 17.2° | 59.9° |
| HN21 | N21 | C22 | O23 | 165.9° | 180.0° |
| HN21 | N21 | C22 | C24 | 14.5° | 0.0° |
| O23 | C22 | C24 | C25 | 77.6° | 0.1° |
| O23 | C22 | C24 | H24 | 42.4° | 120.0° |
| O23 | C22 | C24 | H24A | 162.4° | 120.0° |
| C22 | C24 | C25 | H24 | 120.0° | 119.9° |
| C22 | C24 | C25 | H24A | 120.0° | 120.1° |
| C22 | C24 | H24 | H24A | 120.1° | 120.0° |
| C22 | C24 | C25 | C26 | 173.6° | 179.9° |
| C22 | C24 | C25 | H25 | 66.6° | 60.1° |
| C22 | C24 | C25 | H25A | 53.8° | 60.0° |
| C25 | C24 | H24 | H24A | 120.0° | 120.0° |
| C24 | C25 | C26 | H25 | 119.8° | 120.0° |
| C24 | C25 | C26 | H25A | 119.8° | 120.0° |
| C24 | C25 | H25 | H25A | 120.7° | 120.0° |
| C24 | C25 | C26 | N27 | 175.4° | 180.0° |
| C24 | C25 | C26 | H26 | 64.7° | 60.0° |
| C24 | C25 | C26 | H26A | 55.4° | 60.0° |
| H24 | C24 | C25 | C26 | 53.6° | 60.0° |
| H24 | C24 | C25 | H25 | 173.4° | 180.0° |
| H24 | C24 | C25 | H25A | 66.1° | 60.0° |
| H24A | C24 | C25 | C26 | 66.4° | 60.0° |
| H24A | C24 | C25 | H25 | 53.4° | 60.0° |
| H24A | C24 | C25 | H25A | 173.8° | 180.0° |
| C26 | C25 | H25 | H25A | 120.6° | 120.0° |
| C25 | C26 | N27 | H26 | 120.0° | 120.0° |
| C25 | C26 | N27 | H26A | 120.0° | 120.0° |
| C25 | C26 | H26 | H26A | 120.1° | 120.0° |
| C25 | C26 | N27 | HN27 | 180.0° | 56.1° |
| C25 | C26 | N27 | HN2A | 60.0° | 180.0° |
| H25 | C25 | C26 | N27 | 55.6° | 60.0° |
| H25 | C25 | C26 | H26 | 175.6° | 180.0° |
| H25 | C25 | C26 | H26A | 64.4° | 60.0° |
| H25A | C25 | C26 | N27 | 64.9° | 60.0° |
| H25A | C25 | C26 | H26 | 55.1° | 60.0° |
| H25A | C25 | C26 | H26A | 175.2° | 180.0° |
| N27 | C26 | H26 | H26A | 120.0° | 120.0° |
| C26 | N27 | HN27 | HN2A | 120.0° | 123.9° |
| H26 | C26 | N27 | HN27 | 60.0° | 63.9° |
| H26 | C26 | N27 | HN2A | 180.0° | 60.0° |
| H26A | C26 | N27 | HN27 | 60.0° | 176.0° |
| H26A | C26 | N27 | HN2A | 60.0° | 60.0° |
