KEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C11 | doub | 1.21Å | 1.19Å | |
| C12 | N13 | sing | 1.46Å | 1.44Å | |
| C12 | C11 | sing | 1.50Å | 1.49Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| N13 | C14 | sing | 1.34Å | 1.29Å | |
| C11 | N10 | sing | 1.34Å | 1.31Å | |
| C14 | O15 | doub | 1.21Å | 1.17Å | |
| C14 | C9 | sing | 1.50Å | 1.48Å | |
| N10 | C9 | sing | 1.46Å | 1.44Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C9 | C1 | sing | 1.53Å | 1.54Å | |
| C18 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | O8 | sing | 1.36Å | 1.33Å | |
| C22 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | I25 | sing | 2.09Å | 2.11Å | |
| C21 | O24 | sing | 1.36Å | 1.34Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| O24 | H16 | sing | 0.97Å | 0.95Å | |
| O8 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C11 | C12 | 117.3° | 118.6° |
| O16 | C11 | N10 | 123.6° | 118.6° |
| N13 | C12 | C11 | 112.4° | 111.3° |
| N13 | C12 | C17 | 112.1° | 109.1° |
| C12 | N13 | C14 | 126.0° | 122.8° |
| N13 | C12 | H3 | 106.8° | 109.0° |
| C12 | N13 | H15 | 117.0° | 118.6° |
| C11 | C12 | C17 | 112.9° | 109.1° |
| C12 | C11 | N10 | 119.1° | 122.8° |
| C11 | C12 | H3 | 106.2° | 109.2° |
| C12 | C17 | C18 | 117.0° | 109.5° |
| C17 | C12 | H3 | 105.9° | 109.1° |
| C12 | C17 | H4 | 107.6° | 109.5° |
| C12 | C17 | H5 | 107.6° | 109.5° |
| N13 | C14 | O15 | 120.8° | 118.6° |
| N13 | C14 | C9 | 120.2° | 122.7° |
| C14 | N13 | H15 | 117.0° | 118.6° |
| C11 | N10 | C9 | 125.4° | 122.8° |
| C11 | N10 | H14 | 117.3° | 118.6° |
| O15 | C14 | C9 | 119.0° | 118.7° |
| C14 | C9 | N10 | 111.4° | 111.3° |
| C14 | C9 | C1 | 115.8° | 109.1° |
| C14 | C9 | H13 | 106.1° | 109.1° |
| N10 | C9 | C1 | 110.9° | 109.1° |
| N10 | C9 | H13 | 106.5° | 109.1° |
| C9 | N10 | H14 | 117.3° | 118.5° |
| C17 | C18 | C23 | 120.8° | 120.0° |
| C17 | C18 | C19 | 121.8° | 119.9° |
| C18 | C17 | H4 | 107.5° | 109.4° |
| C18 | C17 | H5 | 107.5° | 109.5° |
| C9 | C1 | C2 | 110.4° | 109.4° |
| C9 | C1 | H1 | 109.3° | 109.5° |
| C9 | C1 | H2 | 109.2° | 109.5° |
| C1 | C9 | H13 | 105.4° | 109.1° |
| C23 | C18 | C19 | 117.3° | 120.1° |
| C18 | C23 | C22 | 118.9° | 120.1° |
| C18 | C23 | H8 | 120.5° | 120.0° |
| C18 | C19 | C20 | 124.0° | 120.0° |
| C18 | C19 | H6 | 118.0° | 120.0° |
| C1 | C2 | C7 | 122.5° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| C2 | C1 | H2 | 109.3° | 109.4° |
| C7 | C2 | C3 | 117.8° | 120.1° |
| C2 | C7 | C6 | 120.2° | 120.0° |
| C2 | C7 | H12 | 119.9° | 120.0° |
| C2 | C3 | C4 | 122.2° | 120.0° |
| C2 | C3 | H9 | 118.9° | 120.0° |
| C23 | C22 | C21 | 123.9° | 119.9° |
| C23 | C22 | H7 | 118.0° | 120.0° |
| C22 | C23 | H8 | 120.5° | 119.9° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C7 | C6 | H11 | 119.4° | 120.0° |
| C6 | C7 | H12 | 119.9° | 119.9° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C4 | C3 | H9 | 118.9° | 120.0° |
| C3 | C4 | H10 | 120.6° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C6 | C5 | O8 | 118.7° | 120.0° |
| C5 | C6 | H11 | 119.5° | 120.1° |
| C19 | C20 | C21 | 117.6° | 119.9° |
| C19 | C20 | I25 | 121.4° | 120.1° |
| C20 | C19 | H6 | 118.0° | 120.0° |
| C4 | C5 | O8 | 121.4° | 120.0° |
| C5 | C4 | H10 | 120.7° | 120.1° |
| C5 | O8 | H17 | 109.5° | 114.0° |
| C22 | C21 | C20 | 118.2° | 119.9° |
| C22 | C21 | O24 | 119.7° | 120.0° |
| C21 | C22 | H7 | 118.1° | 120.1° |
| C21 | C20 | I25 | 121.1° | 120.0° |
| C20 | C21 | O24 | 122.0° | 120.1° |
| C21 | O24 | H16 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C17 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C11 | C12 | N13 | 168.1° | 160.0° |
| O16 | C11 | C12 | N10 | 179.3° | 179.7° |
| O16 | C11 | C12 | C17 | 63.9° | 79.5° |
| O16 | C11 | N10 | C9 | 171.9° | 179.8° |
| O16 | C11 | C12 | H3 | 51.7° | 39.6° |
| O16 | C11 | N10 | H14 | 8.1° | 0.2° |
| N13 | C12 | C11 | C17 | 128.1° | 120.5° |
| N13 | C12 | C11 | H3 | 116.4° | 120.4° |
| N13 | C12 | C17 | H3 | 116.1° | 119.0° |
| C12 | N13 | C14 | H15 | 180.0° | 180.0° |
| N13 | C12 | C11 | N10 | 11.2° | 19.7° |
| C12 | N13 | C14 | O15 | 179.5° | 179.9° |
| C12 | N13 | C14 | C9 | 0.9° | 0.1° |
| N13 | C12 | C17 | C18 | 77.7° | 64.9° |
| N13 | C12 | C17 | H4 | 161.2° | 55.0° |
| N13 | C12 | C17 | H5 | 43.4° | 175.0° |
| C11 | C12 | C17 | H3 | 115.7° | 119.2° |
| C11 | C12 | N13 | C14 | 15.3° | 19.5° |
| C12 | C11 | N10 | C9 | 8.9° | 0.1° |
| C11 | C12 | C17 | C18 | 50.5° | 173.3° |
| C11 | C12 | C17 | H4 | 70.6° | 66.8° |
| C11 | C12 | C17 | H5 | 171.5° | 53.2° |
| C12 | C11 | N10 | H14 | 171.1° | 179.9° |
| C11 | C12 | N13 | H15 | 164.7° | 160.5° |
| C17 | C12 | N13 | C14 | 113.1° | 101.0° |
| C17 | C12 | C11 | N10 | 116.9° | 100.8° |
| C12 | C17 | C18 | H4 | 121.1° | 120.0° |
| C12 | C17 | C18 | H5 | 121.1° | 120.1° |
| C12 | C17 | C18 | C23 | 86.4° | 89.9° |
| C12 | C17 | C18 | C19 | 93.7° | 89.8° |
| C12 | C17 | H4 | H5 | 116.6° | 120.0° |
| C17 | C12 | N13 | H15 | 66.9° | 79.0° |
| N13 | C14 | O15 | C9 | 178.6° | 180.0° |
| N13 | C14 | C9 | N10 | 19.8° | 19.7° |
| N13 | C14 | C9 | C1 | 108.2° | 100.7° |
| C14 | N13 | C12 | H3 | 131.4° | 139.9° |
| N13 | C14 | C9 | H13 | 135.4° | 140.1° |
| C11 | N10 | C9 | C14 | 24.4° | 19.5° |
| C11 | N10 | C9 | H14 | 180.0° | 180.0° |
| C11 | N10 | C9 | C1 | 106.2° | 101.0° |
| N10 | C11 | C12 | H3 | 127.6° | 140.1° |
| C11 | N10 | C9 | H13 | 139.6° | 139.9° |
| O15 | C14 | C9 | N10 | 161.5° | 160.3° |
| O15 | C14 | C9 | C1 | 70.5° | 79.2° |
| O15 | C14 | C9 | H13 | 46.0° | 39.9° |
| O15 | C14 | N13 | H15 | 0.5° | 0.1° |
| C14 | C9 | N10 | C1 | 130.6° | 120.5° |
| C14 | C9 | N10 | H13 | 115.2° | 120.4° |
| C14 | C9 | C1 | H13 | 116.9° | 119.2° |
| C14 | C9 | C1 | C2 | 164.7° | 175.0° |
| C14 | C9 | C1 | H1 | 75.2° | 55.0° |
| C14 | C9 | C1 | H2 | 44.6° | 65.0° |
| C14 | C9 | N10 | H14 | 155.6° | 160.5° |
| C9 | C14 | N13 | H15 | 179.1° | 179.9° |
| N10 | C9 | C1 | H13 | 114.9° | 119.1° |
| N10 | C9 | C1 | C2 | 67.1° | 63.2° |
| N10 | C9 | C1 | H1 | 53.1° | 176.8° |
| N10 | C9 | C1 | H2 | 172.8° | 56.7° |
| C17 | C18 | C23 | C19 | 180.0° | 179.7° |
| C17 | C18 | C23 | C22 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 178.7° | 180.0° |
| C18 | C17 | C12 | H3 | 166.2° | 54.1° |
| C18 | C17 | H4 | H5 | 116.5° | 120.0° |
| C17 | C18 | C19 | H6 | 1.3° | 0.0° |
| C17 | C18 | C23 | H8 | 0.1° | 0.1° |
| C9 | C1 | C2 | H1 | 120.1° | 120.0° |
| C9 | C1 | C2 | H2 | 120.1° | 119.9° |
| C9 | C1 | C2 | C7 | 84.1° | 90.0° |
| C9 | C1 | C2 | C3 | 94.6° | 89.7° |
| C9 | C1 | H1 | H2 | 119.6° | 120.0° |
| C1 | C9 | N10 | H14 | 73.8° | 79.0° |
| C18 | C23 | C22 | H8 | 180.0° | 179.7° |
| C23 | C18 | C19 | C20 | 1.2° | 0.3° |
| C18 | C23 | C22 | C21 | 1.0° | 0.6° |
| C23 | C18 | C17 | H4 | 34.7° | 30.0° |
| C23 | C18 | C17 | H5 | 152.5° | 150.0° |
| C23 | C18 | C19 | H6 | 178.8° | 179.7° |
| C18 | C23 | C22 | H7 | 179.0° | 179.7° |
| C19 | C18 | C23 | C22 | 0.1° | 0.6° |
| C18 | C19 | C20 | H6 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.7° | 0.0° |
| C18 | C19 | C20 | I25 | 179.4° | 180.0° |
| C19 | C18 | C17 | H4 | 145.2° | 150.3° |
| C19 | C18 | C17 | H5 | 27.4° | 30.3° |
| C19 | C18 | C23 | H8 | 179.9° | 179.8° |
| C1 | C2 | C7 | C3 | 178.7° | 179.8° |
| C1 | C2 | C7 | C6 | 177.4° | 179.7° |
| C1 | C2 | C3 | C4 | 178.4° | 180.0° |
| C2 | C1 | H1 | H2 | 119.6° | 120.0° |
| C1 | C2 | C3 | H9 | 1.6° | 0.0° |
| C1 | C2 | C7 | H12 | 2.6° | 0.1° |
| C2 | C1 | C9 | H13 | 47.8° | 55.9° |
| C2 | C7 | C6 | H12 | 180.0° | 179.8° |
| C7 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C7 | C6 | C5 | 0.9° | 0.5° |
| C7 | C2 | C1 | H1 | 36.0° | 149.9° |
| C7 | C2 | C1 | H2 | 155.8° | 29.9° |
| C7 | C2 | C3 | H9 | 179.6° | 179.8° |
| C2 | C7 | C6 | H11 | 179.1° | 179.8° |
| C3 | C2 | C7 | C6 | 1.3° | 0.5° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | H1 | 145.3° | 30.3° |
| C3 | C2 | C1 | H2 | 25.5° | 150.3° |
| C2 | C3 | C4 | H10 | 179.0° | 180.0° |
| C3 | C2 | C7 | H12 | 178.7° | 179.7° |
| C23 | C22 | C21 | H7 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.6° | 0.3° |
| C23 | C22 | C21 | O24 | 178.8° | 179.8° |
| C7 | C6 | C5 | H11 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.3° |
| C7 | C6 | C5 | O8 | 179.3° | 179.8° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | O8 | 178.4° | 180.0° |
| C6 | C5 | C4 | O8 | 179.8° | 180.0° |
| C6 | C5 | C4 | H10 | 178.6° | 180.0° |
| C5 | C6 | C7 | H12 | 179.1° | 179.7° |
| C6 | C5 | O8 | H17 | 180.0° | 90.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.0° |
| C19 | C20 | C21 | I25 | 179.0° | 179.9° |
| C19 | C20 | C21 | O24 | 179.9° | 179.9° |
| C5 | C4 | C3 | H9 | 179.0° | 180.0° |
| C4 | C5 | C6 | H11 | 179.5° | 180.0° |
| C4 | C5 | O8 | H17 | 0.1° | 90.0° |
| O8 | C5 | C4 | H10 | 1.6° | 0.0° |
| O8 | C5 | C6 | H11 | 0.7° | 0.0° |
| C22 | C21 | C20 | O24 | 179.3° | 180.0° |
| C22 | C21 | C20 | I25 | 179.7° | 180.0° |
| C21 | C22 | C23 | H8 | 179.0° | 179.7° |
| C22 | C21 | O24 | H16 | 180.0° | 90.0° |
| C21 | C20 | C19 | H6 | 178.4° | 180.0° |
| C20 | C21 | C22 | H7 | 179.5° | 180.0° |
| C20 | C21 | O24 | H16 | 0.7° | 90.0° |
| I25 | C20 | C21 | O24 | 1.0° | 0.0° |
| I25 | C20 | C19 | H6 | 0.6° | 0.1° |
| O24 | C21 | C22 | H7 | 1.2° | 0.0° |
| H1 | C1 | C9 | H13 | 168.0° | 64.1° |
| H2 | C1 | C9 | H13 | 72.3° | 175.8° |
| H3 | C12 | C17 | H4 | 45.1° | 174.1° |
| H3 | C12 | C17 | H5 | 72.7° | 66.0° |
| H3 | C12 | N13 | H15 | 48.7° | 40.1° |
| H7 | C22 | C23 | H8 | 1.0° | 0.0° |
| H9 | C3 | C4 | H10 | 1.0° | 0.0° |
| H11 | C6 | C7 | H12 | 0.9° | 0.0° |
| H13 | C9 | N10 | H14 | 40.4° | 40.1° |
