KME
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1 | doub | 1.21Å | 1.25Å | |
| O1B | C1 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| O6 | C2 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C10 | sing | 1.36Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| O6 | C6 | sing | 1.43Å | 1.44Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O7 | C7 | sing | 1.43Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | O7 | sing | 1.43Å | 1.43Å | |
| O8 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | C11 | doub | 1.32Å | 1.39Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.51Å | 1.40Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| O1B | HO1B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 125.7° | 120.0° |
| O1A | C1 | C2 | 116.4° | 120.0° |
| O1B | C1 | C2 | 117.9° | 120.0° |
| C1 | O1B | HO1B | 109.5° | 117.0° |
| C1 | C2 | O6 | 108.3° | 109.5° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C1 | C2 | O2 | 110.8° | 109.5° |
| O6 | C2 | C3 | 112.0° | 109.4° |
| O6 | C2 | O2 | 108.4° | 109.5° |
| C2 | O6 | C6 | 114.1° | 114.1° |
| C3 | C2 | O2 | 106.7° | 109.5° |
| C2 | C3 | C4 | 107.8° | 109.2° |
| C2 | C3 | H31 | 110.0° | 109.5° |
| C2 | C3 | H32 | 110.0° | 109.5° |
| C2 | O2 | C10 | 112.1° | 117.0° |
| O2 | C10 | C11 | 125.9° | 120.0° |
| O2 | C10 | H10 | 117.1° | 120.0° |
| C4 | C3 | H31 | 110.0° | 109.6° |
| C4 | C3 | H32 | 110.1° | 109.5° |
| C3 | C4 | C5 | 107.3° | 109.0° |
| C3 | C4 | O4 | 110.5° | 109.6° |
| C3 | C4 | H4 | 110.6° | 109.5° |
| H31 | C3 | H32 | 108.9° | 109.6° |
| C5 | C4 | O4 | 110.6° | 109.7° |
| C5 | C4 | H4 | 110.6° | 109.5° |
| C4 | C5 | O5 | 111.3° | 109.5° |
| C4 | C5 | C6 | 109.7° | 109.2° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| O4 | C4 | H4 | 107.3° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C5 | C6 | 110.5° | 109.5° |
| O5 | C5 | H5 | 107.6° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | C7 | 114.7° | 109.5° |
| C5 | C6 | O6 | 110.9° | 109.4° |
| C5 | C6 | H6 | 104.2° | 109.5° |
| C7 | C6 | O6 | 108.0° | 109.5° |
| C7 | C6 | H6 | 107.4° | 109.5° |
| C6 | C7 | O7 | 125.2° | 109.5° |
| C6 | C7 | C8 | 103.0° | 109.5° |
| C6 | C7 | H7 | 104.2° | 109.5° |
| O6 | C6 | H6 | 111.4° | 109.4° |
| O7 | C7 | C8 | 111.6° | 109.4° |
| O7 | C7 | H7 | 93.9° | 109.5° |
| C7 | O7 | C9 | 113.4° | 114.0° |
| C8 | C7 | H7 | 120.0° | 109.5° |
| C7 | C8 | O8 | 103.2° | 109.4° |
| C7 | C8 | H81 | 111.6° | 109.4° |
| C7 | C8 | H82 | 111.6° | 109.4° |
| O7 | C9 | H9 | 109.5° | 109.5° |
| O7 | C9 | H9A | 109.5° | 109.5° |
| O7 | C9 | H9B | 109.4° | 109.4° |
| O8 | C8 | H81 | 111.6° | 109.5° |
| O8 | C8 | H82 | 111.6° | 109.5° |
| C8 | O8 | HO8 | 109.5° | 113.9° |
| H81 | C8 | H82 | 107.3° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| C11 | C10 | H10 | 117.1° | 120.0° |
| C10 | C11 | C12 | 119.1° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| C12 | C11 | H11 | 120.4° | 120.0° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.9° | 179.7° |
| O1A | C1 | C2 | O6 | 35.7° | 115.0° |
| O1A | C1 | C2 | C3 | 158.8° | 125.1° |
| O1A | C1 | C2 | O2 | 83.1° | 5.0° |
| O1A | C1 | O1B | HO1B | 0.0° | 0.3° |
| O1B | C1 | C2 | O6 | 144.3° | 64.7° |
| O1B | C1 | C2 | C3 | 21.1° | 55.3° |
| O1B | C1 | C2 | O2 | 96.9° | 175.3° |
| C1 | C2 | O6 | C3 | 122.3° | 120.0° |
| C1 | C2 | O6 | O2 | 120.3° | 120.0° |
| C1 | C2 | C3 | O2 | 120.6° | 120.0° |
| C1 | C2 | O2 | C10 | 42.8° | 60.0° |
| C1 | C2 | C3 | C4 | 179.4° | 177.6° |
| C1 | C2 | C3 | H31 | 60.6° | 62.5° |
| C1 | C2 | C3 | H32 | 59.4° | 57.7° |
| C1 | C2 | O6 | C6 | 178.7° | 178.9° |
| C2 | C1 | O1B | HO1B | 180.0° | 179.9° |
| O6 | C2 | C3 | O2 | 118.5° | 120.0° |
| O6 | C2 | O2 | C10 | 161.5° | 60.0° |
| O6 | C2 | C3 | C4 | 58.5° | 57.6° |
| O6 | C2 | C3 | H31 | 178.5° | 177.5° |
| O6 | C2 | C3 | H32 | 61.5° | 62.2° |
| C2 | O6 | C6 | C5 | 54.7° | 61.1° |
| C2 | O6 | C6 | C7 | 178.8° | 178.9° |
| C2 | O6 | C6 | H6 | 61.0° | 58.9° |
| C3 | C2 | O2 | C10 | 77.7° | 180.0° |
| C2 | C3 | C4 | H31 | 120.0° | 119.9° |
| C2 | C3 | C4 | H32 | 120.0° | 119.9° |
| C2 | C3 | H31 | H32 | 120.7° | 120.2° |
| C2 | C3 | C4 | C5 | 60.1° | 56.9° |
| C2 | C3 | C4 | O4 | 179.3° | 177.0° |
| C2 | C3 | C4 | H4 | 60.6° | 62.9° |
| C3 | C2 | O6 | C6 | 56.5° | 61.2° |
| O2 | C2 | C3 | C4 | 60.0° | 62.4° |
| O2 | C2 | C3 | H31 | 60.0° | 57.5° |
| O2 | C2 | C3 | H32 | 180.0° | 177.8° |
| O2 | C2 | O6 | C6 | 61.0° | 58.9° |
| C2 | O2 | C10 | C11 | 58.8° | 180.0° |
| C2 | O2 | C10 | H10 | 121.2° | 0.0° |
| O2 | C10 | C11 | H10 | 180.0° | 180.0° |
| O2 | C10 | C11 | C12 | 179.9° | 180.0° |
| O2 | C10 | C11 | H11 | 0.1° | 0.0° |
| C4 | C3 | H31 | H32 | 120.7° | 120.1° |
| C3 | C4 | C5 | O4 | 120.6° | 120.0° |
| C3 | C4 | C5 | H4 | 120.7° | 119.8° |
| C3 | C4 | O4 | H4 | 120.7° | 120.1° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | C5 | O5 | 62.5° | 63.0° |
| C3 | C4 | C5 | C6 | 60.1° | 57.0° |
| C3 | C4 | C5 | H5 | 179.4° | 176.9° |
| H31 | C3 | C4 | C5 | 179.9° | 176.8° |
| H31 | C3 | C4 | O4 | 59.3° | 63.2° |
| H31 | C3 | C4 | H4 | 59.4° | 57.0° |
| H32 | C3 | C4 | C5 | 59.9° | 62.9° |
| H32 | C3 | C4 | O4 | 60.7° | 57.1° |
| H32 | C3 | C4 | H4 | 179.4° | 177.2° |
| C5 | C4 | O4 | H4 | 120.7° | 120.2° |
| C5 | C4 | O4 | HO4 | 61.4° | 179.6° |
| C4 | C5 | O5 | C6 | 122.1° | 119.7° |
| C4 | C5 | O5 | H5 | 118.7° | 120.1° |
| C4 | C5 | C6 | H5 | 118.7° | 120.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 60.0° |
| C4 | C5 | C6 | C7 | 179.5° | 177.6° |
| C4 | C5 | C6 | O6 | 56.7° | 57.6° |
| C4 | C5 | C6 | H6 | 63.4° | 62.3° |
| O4 | C4 | C5 | O5 | 58.1° | 57.0° |
| O4 | C4 | C5 | C6 | 179.3° | 176.9° |
| O4 | C4 | C5 | H5 | 60.1° | 63.1° |
| H4 | C4 | O4 | HO4 | 59.3° | 60.1° |
| H4 | C4 | C5 | O5 | 176.8° | 177.3° |
| H4 | C4 | C5 | C6 | 60.6° | 62.8° |
| H4 | C4 | C5 | H5 | 58.6° | 57.1° |
| O5 | C5 | C6 | H5 | 118.2° | 120.1° |
| O5 | C5 | C6 | C7 | 56.4° | 57.6° |
| O5 | C5 | C6 | O6 | 66.3° | 62.3° |
| O5 | C5 | C6 | H6 | 173.6° | 177.7° |
| C6 | C5 | O5 | HO5 | 57.9° | 179.7° |
| C5 | C6 | C7 | O6 | 124.3° | 119.9° |
| C5 | C6 | C7 | H6 | 115.4° | 120.1° |
| C5 | C6 | O6 | H6 | 115.7° | 120.0° |
| C5 | C6 | C7 | O7 | 42.5° | 60.1° |
| C5 | C6 | C7 | C8 | 171.3° | 180.0° |
| C5 | C6 | C7 | H7 | 62.7° | 60.0° |
| H5 | C5 | O5 | HO5 | 61.4° | 60.1° |
| H5 | C5 | C6 | C7 | 61.8° | 62.5° |
| H5 | C5 | C6 | O6 | 175.4° | 177.5° |
| H5 | C5 | C6 | H6 | 55.4° | 57.6° |
| C7 | C6 | O6 | H6 | 117.8° | 120.0° |
| C6 | C7 | O7 | C8 | 125.2° | 120.0° |
| C6 | C7 | O7 | H7 | 110.4° | 120.1° |
| C6 | C7 | C8 | H7 | 115.1° | 120.0° |
| C6 | C7 | O7 | C9 | 69.0° | 150.0° |
| C6 | C7 | C8 | O8 | 179.1° | 175.0° |
| C6 | C7 | C8 | H81 | 60.9° | 55.1° |
| C6 | C7 | C8 | H82 | 59.1° | 65.0° |
| O6 | C6 | C7 | O7 | 166.8° | 180.0° |
| O6 | C6 | C7 | C8 | 64.4° | 60.1° |
| O6 | C6 | C7 | H7 | 61.6° | 59.9° |
| H6 | C6 | C7 | O7 | 72.8° | 60.1° |
| H6 | C6 | C7 | C8 | 56.0° | 59.9° |
| H6 | C6 | C7 | H7 | 178.1° | 179.9° |
| O7 | C7 | C8 | H7 | 108.2° | 120.0° |
| O7 | C7 | C8 | O8 | 42.4° | 65.0° |
| O7 | C7 | C8 | H81 | 162.4° | 175.1° |
| O7 | C7 | C8 | H82 | 77.6° | 55.0° |
| C7 | O7 | C9 | H9 | 180.0° | 179.9° |
| C7 | O7 | C9 | H9A | 60.0° | 60.0° |
| C7 | O7 | C9 | H9B | 60.0° | 60.0° |
| C8 | C7 | O7 | C9 | 165.8° | 90.0° |
| C7 | C8 | O8 | H81 | 120.0° | 120.0° |
| C7 | C8 | O8 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 122.5° | 120.0° |
| C7 | C8 | O8 | HO8 | 180.0° | 180.0° |
| H7 | C7 | O7 | C9 | 41.3° | 29.9° |
| H7 | C7 | C8 | O8 | 65.8° | 55.0° |
| H7 | C7 | C8 | H81 | 54.2° | 65.0° |
| H7 | C7 | C8 | H82 | 174.2° | 175.0° |
| O7 | C9 | H9 | H9A | 120.0° | 120.0° |
| O7 | C9 | H9 | H9B | 120.0° | 120.0° |
| O7 | C9 | H9A | H9B | 120.0° | 120.0° |
| O8 | C8 | H81 | H82 | 122.6° | 120.1° |
| H81 | C8 | O8 | HO8 | 60.0° | 60.0° |
| H82 | C8 | O8 | HO8 | 60.0° | 60.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12A | 60.0° | 60.0° |
| C10 | C11 | C12 | H12B | 60.0° | 60.0° |
| H10 | C10 | C11 | C12 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 179.8° | 179.9° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12A | 120.0° | 120.0° |
| H11 | C11 | C12 | H12B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
