KGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.55Å | |
| C9 | N13 | sing | 1.47Å | 1.48Å | |
| C9 | C17 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | O15 | sing | 1.43Å | 1.41Å | |
| C12 | N13 | doub | 1.29Å | 1.29Å | |
| C12 | N14 | sing | 1.37Å | 1.36Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C23 | sing | 1.48Å | 1.47Å | |
| C23 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| N27 | C28 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 112.4° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 123.7° | 120.1° |
| O2 | C3 | C8 | 115.5° | 120.0° |
| C4 | C3 | C8 | 120.7° | 119.9° |
| C3 | C4 | C5 | 118.2° | 119.9° |
| C3 | C4 | H4 | 120.9° | 120.0° |
| C3 | C8 | C7 | 119.3° | 119.9° |
| C3 | C8 | H8 | 120.3° | 120.1° |
| C4 | C5 | C6 | 122.9° | 120.0° |
| C5 | C4 | H4 | 120.9° | 120.0° |
| C4 | C5 | H5 | 118.6° | 120.0° |
| C5 | C6 | C7 | 116.5° | 120.1° |
| C5 | C6 | C9 | 120.2° | 119.9° |
| C6 | C5 | H5 | 118.5° | 120.0° |
| C7 | C6 | C9 | 123.3° | 120.0° |
| C6 | C7 | C8 | 122.3° | 120.1° |
| C6 | C7 | H7 | 118.9° | 119.9° |
| C6 | C9 | C10 | 108.2° | 110.3° |
| C6 | C9 | N13 | 107.0° | 110.3° |
| C6 | C9 | C17 | 114.7° | 110.3° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| C8 | C7 | H7 | 118.8° | 120.0° |
| C10 | C9 | N13 | 104.6° | 105.1° |
| C10 | C9 | C17 | 108.1° | 110.3° |
| C9 | C10 | C11 | 105.7° | 101.0° |
| C9 | C10 | H101 | 110.4° | 111.1° |
| C9 | C10 | H102 | 110.4° | 111.1° |
| N13 | C9 | C17 | 113.7° | 110.4° |
| C9 | N13 | C12 | 109.5° | 112.3° |
| C9 | C17 | C18 | 121.5° | 119.9° |
| C9 | C17 | C22 | 121.4° | 120.0° |
| C10 | C11 | C12 | 100.5° | 103.9° |
| C10 | C11 | O15 | 118.7° | 110.5° |
| C11 | C10 | H101 | 110.4° | 111.1° |
| C11 | C10 | H102 | 110.4° | 111.2° |
| C10 | C11 | H11 | 109.3° | 110.5° |
| C12 | C11 | O15 | 107.1° | 110.6° |
| C11 | C12 | N13 | 116.3° | 111.0° |
| C11 | C12 | N14 | 121.8° | 124.5° |
| C12 | C11 | H11 | 109.7° | 110.6° |
| C11 | O15 | C16 | 110.0° | 114.1° |
| O15 | C11 | H11 | 110.9° | 110.6° |
| N13 | C12 | N14 | 121.9° | 124.5° |
| C12 | N14 | H141 | 120.0° | 119.9° |
| C12 | N14 | H142 | 120.0° | 120.0° |
| O15 | C16 | H161 | 109.5° | 109.5° |
| O15 | C16 | H162 | 109.4° | 109.5° |
| O15 | C16 | H163 | 109.4° | 109.5° |
| C18 | C17 | C22 | 117.1° | 120.1° |
| C17 | C18 | C19 | 121.3° | 120.3° |
| C17 | C18 | H18 | 119.3° | 119.9° |
| C17 | C22 | C21 | 123.2° | 119.9° |
| C17 | C22 | H22 | 118.4° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.1° |
| C19 | C18 | H18 | 119.4° | 119.9° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C20 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 117.8° | 119.7° |
| C20 | C21 | C23 | 121.4° | 120.2° |
| C21 | C20 | H20 | 119.8° | 120.1° |
| C22 | C21 | C23 | 120.6° | 120.1° |
| C21 | C22 | H22 | 118.4° | 120.1° |
| C21 | C23 | C24 | 120.6° | 120.5° |
| C21 | C23 | C28 | 124.1° | 120.5° |
| C24 | C23 | C28 | 115.2° | 119.0° |
| C23 | C24 | C25 | 122.0° | 118.3° |
| C23 | C24 | H24 | 119.0° | 120.9° |
| C23 | C28 | N27 | 125.1° | 120.6° |
| C23 | C28 | H28 | 117.4° | 119.7° |
| C24 | C25 | C26 | 117.2° | 119.2° |
| C25 | C24 | H24 | 119.0° | 120.8° |
| C24 | C25 | H25 | 121.4° | 120.4° |
| C25 | C26 | N27 | 123.9° | 121.0° |
| C26 | C25 | H25 | 121.4° | 120.4° |
| C25 | C26 | H26 | 118.0° | 119.5° |
| C26 | N27 | C28 | 116.6° | 121.8° |
| N27 | C26 | H26 | 118.1° | 119.5° |
| N27 | C28 | H28 | 117.4° | 119.7° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 111.0° |
| H141 | N14 | H142 | 120.0° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 17.0° | 180.0° |
| C1 | O2 | C3 | C8 | 162.8° | 0.3° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O2 | C3 | C4 | C8 | 179.7° | 179.8° |
| O2 | C3 | C4 | C5 | 179.4° | 180.0° |
| O2 | C3 | C8 | C7 | 179.6° | 179.7° |
| C3 | O2 | C1 | H11C | 180.0° | 180.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.6° | 0.0° |
| O2 | C3 | C8 | H8 | 0.4° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.6° |
| C4 | C3 | C8 | H8 | 179.8° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C8 | C3 | C4 | C5 | 0.4° | 0.2° |
| C3 | C8 | C7 | C6 | 0.4° | 0.6° |
| C3 | C8 | C7 | H8 | 180.0° | 179.7° |
| C8 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C8 | C7 | H7 | 179.6° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C4 | C5 | C6 | C9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C9 | 179.4° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.4° |
| C5 | C6 | C9 | C10 | 147.5° | 125.6° |
| C5 | C6 | C9 | N13 | 35.3° | 9.9° |
| C5 | C6 | C9 | C17 | 91.8° | 112.3° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.2° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C7 | C6 | C9 | C10 | 33.1° | 54.3° |
| C7 | C6 | C9 | N13 | 145.3° | 170.0° |
| C7 | C6 | C9 | C17 | 87.6° | 67.8° |
| C6 | C7 | C8 | H8 | 179.6° | 179.7° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C9 | C6 | C7 | C8 | 179.8° | 179.7° |
| C6 | C9 | C10 | N13 | 113.8° | 118.9° |
| C6 | C9 | C10 | C17 | 124.7° | 122.1° |
| C6 | C9 | N13 | C17 | 127.7° | 122.1° |
| C6 | C9 | C10 | C11 | 130.2° | 94.7° |
| C6 | C9 | N13 | C12 | 122.0° | 102.6° |
| C6 | C9 | C17 | C18 | 17.1° | 90.7° |
| C6 | C9 | C17 | C22 | 164.5° | 89.5° |
| C9 | C6 | C5 | H5 | 0.0° | 0.1° |
| C9 | C6 | C7 | H7 | 0.2° | 0.0° |
| C6 | C9 | C10 | H101 | 110.4° | 147.4° |
| C6 | C9 | C10 | H102 | 10.8° | 23.3° |
| C10 | C9 | N13 | C17 | 117.7° | 119.0° |
| C9 | C10 | C11 | H101 | 119.4° | 117.9° |
| C9 | C10 | C11 | H102 | 119.4° | 117.9° |
| C9 | C10 | C11 | C12 | 18.1° | 23.8° |
| C9 | C10 | C11 | O15 | 134.2° | 94.9° |
| C10 | C9 | N13 | C12 | 7.4° | 16.3° |
| C10 | C9 | C17 | C18 | 103.7° | 31.4° |
| C10 | C9 | C17 | C22 | 74.7° | 148.4° |
| C9 | C10 | H101 | H102 | 121.8° | 124.2° |
| C9 | C10 | C11 | H11 | 97.3° | 142.4° |
| N13 | C9 | C10 | C11 | 16.4° | 24.2° |
| C9 | N13 | C12 | C11 | 5.1° | 0.1° |
| C9 | N13 | C12 | N14 | 178.2° | 179.8° |
| N13 | C9 | C17 | C18 | 140.7° | 147.2° |
| N13 | C9 | C17 | C22 | 40.9° | 32.6° |
| N13 | C9 | C10 | H101 | 135.8° | 93.7° |
| N13 | C9 | C10 | H102 | 103.0° | 142.2° |
| C17 | C9 | C10 | C11 | 105.1° | 143.2° |
| C17 | C9 | N13 | C12 | 110.2° | 135.3° |
| C9 | C17 | C18 | C22 | 178.5° | 179.8° |
| C9 | C17 | C18 | C19 | 179.2° | 180.0° |
| C9 | C17 | C22 | C21 | 178.1° | 179.8° |
| C17 | C9 | C10 | H101 | 14.3° | 25.3° |
| C17 | C9 | C10 | H102 | 135.5° | 98.8° |
| C9 | C17 | C18 | H18 | 0.8° | 0.1° |
| C9 | C17 | C22 | H22 | 1.8° | 0.1° |
| C10 | C11 | C12 | O15 | 124.5° | 118.6° |
| C10 | C11 | C12 | H11 | 115.0° | 118.6° |
| C10 | C11 | O15 | H11 | 127.7° | 122.7° |
| C10 | C11 | C12 | N13 | 15.2° | 16.1° |
| C10 | C11 | C12 | N14 | 168.1° | 164.0° |
| C10 | C11 | O15 | C16 | 71.9° | 149.9° |
| C11 | C10 | H101 | H102 | 121.7° | 124.3° |
| C12 | C11 | O15 | H11 | 119.7° | 122.8° |
| C11 | C12 | N13 | N14 | 176.6° | 179.9° |
| C12 | C11 | O15 | C16 | 175.5° | 95.5° |
| C12 | C11 | C10 | H101 | 137.5° | 94.1° |
| C12 | C11 | C10 | H102 | 101.4° | 141.7° |
| C11 | C12 | N14 | H141 | 176.4° | 0.1° |
| C11 | C12 | N14 | H142 | 3.6° | 180.0° |
| O15 | C11 | C12 | N13 | 139.8° | 102.6° |
| O15 | C11 | C12 | N14 | 43.6° | 77.4° |
| O15 | C11 | C10 | H101 | 106.4° | 147.3° |
| O15 | C11 | C10 | H102 | 14.8° | 23.0° |
| C11 | O15 | C16 | H161 | 180.0° | 60.0° |
| C11 | O15 | C16 | H162 | 60.0° | 179.9° |
| C11 | O15 | C16 | H163 | 60.0° | 60.0° |
| N13 | C12 | C11 | H11 | 99.8° | 134.6° |
| N13 | C12 | N14 | H141 | 0.0° | 180.0° |
| N13 | C12 | N14 | H142 | 180.0° | 0.1° |
| N14 | C12 | C11 | H11 | 76.8° | 45.4° |
| C12 | N14 | H141 | H142 | 180.0° | 180.0° |
| C16 | O15 | C11 | H11 | 55.9° | 27.3° |
| O15 | C16 | H161 | H162 | 120.0° | 120.1° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H162 | H163 | 119.9° | 120.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.5° |
| C18 | C17 | C22 | H22 | 179.7° | 179.7° |
| C17 | C18 | C19 | H19 | 178.4° | 180.0° |
| C22 | C17 | C18 | C19 | 0.7° | 0.3° |
| C17 | C22 | C21 | C20 | 0.5° | 0.4° |
| C17 | C22 | C21 | H22 | 180.0° | 179.8° |
| C17 | C22 | C21 | C23 | 175.9° | 179.7° |
| C22 | C17 | C18 | H18 | 179.3° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.5° | 0.0° |
| C18 | C19 | C20 | H20 | 178.5° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.2° |
| C19 | C20 | C21 | C23 | 176.8° | 180.0° |
| C20 | C19 | C18 | H18 | 178.4° | 179.9° |
| C20 | C21 | C22 | C23 | 176.4° | 179.8° |
| C20 | C21 | C23 | C24 | 42.2° | 0.1° |
| C20 | C21 | C23 | C28 | 140.8° | 179.7° |
| C20 | C21 | C22 | H22 | 179.5° | 179.7° |
| C21 | C20 | C19 | H19 | 178.6° | 180.0° |
| C22 | C21 | C23 | C24 | 134.1° | 179.8° |
| C22 | C21 | C23 | C28 | 42.9° | 0.1° |
| C22 | C21 | C20 | H20 | 179.6° | 179.8° |
| C21 | C23 | C24 | C28 | 177.2° | 179.7° |
| C21 | C23 | C24 | C25 | 175.1° | 180.0° |
| C21 | C23 | C28 | N27 | 176.2° | 179.7° |
| C23 | C21 | C22 | H22 | 4.1° | 0.1° |
| C23 | C21 | C20 | H20 | 3.2° | 0.1° |
| C21 | C23 | C24 | H24 | 4.9° | 0.1° |
| C21 | C23 | C28 | H28 | 3.8° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.6° | 0.0° |
| C24 | C23 | C28 | N27 | 0.9° | 0.6° |
| C24 | C23 | C28 | H28 | 179.1° | 179.8° |
| C23 | C24 | C25 | H25 | 178.4° | 179.9° |
| C28 | C23 | C24 | C25 | 2.1° | 0.3° |
| C23 | C28 | N27 | C26 | 0.8° | 0.6° |
| C23 | C28 | N27 | H28 | 180.0° | 179.7° |
| C28 | C23 | C24 | H24 | 177.9° | 179.7° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | N27 | 0.4° | 0.0° |
| C24 | C25 | C26 | H26 | 179.6° | 180.0° |
| C25 | C26 | N27 | H26 | 180.0° | 180.0° |
| C25 | C26 | N27 | C28 | 1.5° | 0.3° |
| C26 | C25 | C24 | H24 | 178.4° | 180.0° |
| C26 | N27 | C28 | H28 | 179.1° | 179.7° |
| N27 | C26 | C25 | H25 | 179.6° | 179.9° |
| C28 | N27 | C26 | H26 | 178.4° | 179.7° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H8 | C8 | C7 | H7 | 0.4° | 0.0° |
| H101 | C10 | C11 | H11 | 22.1° | 24.5° |
| H102 | C10 | C11 | H11 | 143.3° | 99.7° |
| H161 | C16 | H162 | H163 | 120.0° | 119.9° |
| H18 | C18 | C19 | H19 | 1.6° | 0.1° |
| H19 | C19 | C20 | H20 | 1.5° | 0.0° |
| H24 | C24 | C25 | H25 | 1.6° | 0.0° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
