KEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | sing | 1.34Å | 1.24Å | |
| O16 | C9 | doub | 1.21Å | 1.23Å | |
| C11 | C15 | sing | 1.53Å | 1.52Å | |
| C11 | N10 | sing | 1.46Å | 1.44Å | |
| C9 | N10 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C17 | C8 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C8 | C16 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C23 | sing | 1.51Å | 1.53Å | |
| N19 | C18 | sing | 1.35Å | 1.32Å | |
| N19 | O20 | sing | 1.42Å | 1.23Å | |
| C18 | O21 | doub | 1.21Å | 1.22Å | |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C12 | C11 | 118.5° | 119.9° |
| O14 | C12 | O13 | 121.2° | 120.0° |
| C11 | C12 | O13 | 120.2° | 120.0° |
| C12 | C11 | C15 | 112.6° | 109.5° |
| C12 | C11 | N10 | 109.6° | 109.5° |
| C12 | C11 | H11 | 108.2° | 109.4° |
| C12 | O13 | HO13 | 109.5° | 117.0° |
| O16 | C9 | N10 | 123.3° | 120.0° |
| O16 | C9 | C8 | 119.4° | 120.0° |
| C15 | C11 | N10 | 112.2° | 109.5° |
| C15 | C11 | H11 | 105.4° | 109.4° |
| C11 | C15 | H151 | 109.5° | 109.5° |
| C11 | C15 | H152 | 109.5° | 109.5° |
| C11 | C15 | H153 | 109.4° | 109.4° |
| C11 | N10 | C9 | 119.2° | 120.0° |
| C11 | N10 | HN10 | 120.4° | 120.0° |
| N10 | C11 | H11 | 108.6° | 109.5° |
| N10 | C9 | C8 | 117.3° | 120.0° |
| C9 | N10 | HN10 | 120.4° | 120.0° |
| C9 | C8 | C17 | 107.4° | 109.4° |
| C9 | C8 | C16 | 109.3° | 109.5° |
| C9 | C8 | H8 | 111.5° | 109.5° |
| C8 | C17 | C18 | 106.1° | 109.5° |
| C17 | C8 | C16 | 111.0° | 109.5° |
| C8 | C17 | H171 | 110.6° | 109.5° |
| C8 | C17 | H172 | 111.3° | 109.5° |
| C17 | C8 | H8 | 109.8° | 109.5° |
| C17 | C18 | N19 | 115.7° | 120.0° |
| C17 | C18 | O21 | 120.7° | 120.0° |
| C18 | C17 | H171 | 110.6° | 109.4° |
| C18 | C17 | H172 | 111.4° | 109.5° |
| C8 | C16 | C23 | 112.6° | 109.5° |
| C16 | C8 | H8 | 107.9° | 109.5° |
| C8 | C16 | H161 | 108.4° | 109.5° |
| C8 | C16 | H162 | 107.7° | 109.5° |
| C21 | C22 | C23 | 121.2° | 119.9° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C22 | C21 | H21 | 120.2° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C22 | C23 | C16 | 122.4° | 120.0° |
| C22 | C23 | C24 | 118.8° | 120.1° |
| C23 | C22 | H22 | 119.4° | 120.0° |
| C16 | C23 | C24 | 118.8° | 120.0° |
| C23 | C16 | H161 | 108.4° | 109.5° |
| C23 | C16 | H162 | 107.7° | 109.5° |
| C18 | N19 | O20 | 117.4° | 120.0° |
| N19 | C18 | O21 | 123.5° | 120.0° |
| C18 | N19 | HN19 | 121.3° | 120.0° |
| O20 | N19 | HN19 | 121.3° | 120.0° |
| N19 | O20 | HO20 | 109.5° | 114.0° |
| C21 | C20 | C19 | 118.2° | 120.0° |
| C21 | C20 | H20 | 120.9° | 120.0° |
| C20 | C21 | H21 | 120.1° | 120.0° |
| C23 | C24 | C19 | 119.3° | 120.0° |
| C23 | C24 | H24 | 120.3° | 120.1° |
| C20 | C19 | C24 | 122.8° | 120.0° |
| C20 | C19 | H19 | 118.6° | 120.0° |
| C19 | C20 | H20 | 120.9° | 120.0° |
| C19 | C24 | H24 | 120.4° | 119.9° |
| C24 | C19 | H19 | 118.6° | 120.0° |
| H171 | C17 | H172 | 106.9° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H161 | C16 | H162 | 112.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C12 | C11 | O13 | 176.6° | 180.0° |
| O14 | C12 | C11 | C15 | 98.1° | 120.1° |
| O14 | C12 | C11 | N10 | 136.3° | 0.0° |
| O14 | C12 | C11 | H11 | 18.0° | 120.0° |
| O14 | C12 | O13 | HO13 | 0.0° | 0.1° |
| C12 | C11 | C15 | N10 | 124.2° | 120.1° |
| C12 | C11 | C15 | H11 | 117.8° | 119.9° |
| C12 | C11 | N10 | H11 | 118.1° | 120.0° |
| C12 | C11 | N10 | C9 | 58.6° | 155.0° |
| C12 | C11 | N10 | HN10 | 121.5° | 25.0° |
| C12 | C11 | C15 | H151 | 95.6° | 59.9° |
| C12 | C11 | C15 | H152 | 24.4° | 180.0° |
| C12 | C11 | C15 | H153 | 144.4° | 60.0° |
| C11 | C12 | O13 | HO13 | 176.4° | 179.9° |
| O13 | C12 | C11 | C15 | 85.3° | 60.0° |
| O13 | C12 | C11 | N10 | 40.2° | 180.0° |
| O13 | C12 | C11 | H11 | 158.6° | 60.0° |
| O16 | C9 | N10 | C11 | 3.2° | 0.0° |
| O16 | C9 | N10 | C8 | 178.9° | 179.9° |
| O16 | C9 | C8 | C17 | 61.2° | 120.0° |
| O16 | C9 | C8 | C16 | 59.3° | 0.0° |
| O16 | C9 | C8 | H8 | 178.5° | 120.0° |
| O16 | C9 | N10 | HN10 | 176.8° | 180.0° |
| C15 | C11 | N10 | H11 | 116.1° | 120.0° |
| C15 | C11 | N10 | C9 | 175.6° | 84.9° |
| C15 | C11 | N10 | HN10 | 4.3° | 95.0° |
| C11 | C15 | H151 | H152 | 120.0° | 120.0° |
| C11 | C15 | H151 | H153 | 120.0° | 119.9° |
| C11 | C15 | H152 | H153 | 120.0° | 120.0° |
| C11 | N10 | C9 | HN10 | 180.0° | 180.0° |
| C11 | N10 | C9 | C8 | 175.7° | 180.0° |
| N10 | C11 | C15 | H151 | 28.5° | 180.0° |
| N10 | C11 | C15 | H152 | 148.5° | 59.9° |
| N10 | C11 | C15 | H153 | 91.5° | 60.1° |
| N10 | C9 | C8 | C17 | 117.8° | 60.0° |
| N10 | C9 | C8 | C16 | 121.7° | 180.0° |
| N10 | C9 | C8 | H8 | 2.6° | 60.0° |
| C9 | N10 | C11 | H11 | 59.5° | 35.0° |
| C9 | C8 | C17 | C16 | 119.4° | 120.0° |
| C9 | C8 | C17 | H8 | 121.4° | 120.0° |
| C9 | C8 | C17 | C18 | 178.3° | 56.1° |
| C9 | C8 | C16 | H8 | 121.4° | 120.0° |
| C9 | C8 | C16 | C23 | 68.0° | 175.1° |
| C9 | C8 | C17 | H171 | 58.3° | 64.0° |
| C9 | C8 | C17 | H172 | 60.4° | 176.1° |
| C8 | C9 | N10 | HN10 | 4.3° | 0.1° |
| C9 | C8 | C16 | H161 | 172.0° | 64.9° |
| C9 | C8 | C16 | H162 | 50.6° | 55.1° |
| C8 | C17 | C18 | H171 | 120.0° | 120.1° |
| C8 | C17 | C18 | H172 | 121.3° | 120.0° |
| C17 | C8 | C16 | H8 | 120.3° | 120.0° |
| C17 | C8 | C16 | C23 | 173.8° | 65.0° |
| C8 | C17 | C18 | N19 | 105.5° | 174.8° |
| C8 | C17 | C18 | O21 | 71.0° | 4.8° |
| C8 | C17 | H171 | H172 | 121.4° | 120.0° |
| C17 | C8 | C16 | H161 | 53.8° | 55.0° |
| C17 | C8 | C16 | H162 | 67.6° | 175.0° |
| C18 | C17 | C8 | C16 | 62.3° | 63.9° |
| C17 | C18 | N19 | O21 | 176.3° | 179.6° |
| C17 | C18 | N19 | O20 | 173.7° | 179.7° |
| C17 | C18 | N19 | HN19 | 6.3° | 0.3° |
| C18 | C17 | H171 | H172 | 121.4° | 119.9° |
| C18 | C17 | C8 | H8 | 56.9° | 176.1° |
| C8 | C16 | C23 | C22 | 88.1° | 89.5° |
| C8 | C16 | C23 | H161 | 120.0° | 120.0° |
| C8 | C16 | C23 | H162 | 118.6° | 120.0° |
| C8 | C16 | C23 | C24 | 92.8° | 90.8° |
| C16 | C8 | C17 | H171 | 177.7° | 176.1° |
| C16 | C8 | C17 | H172 | 59.0° | 56.1° |
| C8 | C16 | H161 | H162 | 118.7° | 120.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.4° |
| C21 | C22 | C23 | C16 | 179.7° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | C24 | 1.3° | 0.6° |
| C22 | C21 | C20 | C19 | 1.4° | 0.3° |
| C22 | C21 | C20 | H20 | 178.6° | 179.7° |
| C22 | C23 | C16 | C24 | 179.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.3° | 0.6° |
| C22 | C23 | C24 | C19 | 0.6° | 0.3° |
| C22 | C23 | C16 | H161 | 151.9° | 150.5° |
| C22 | C23 | C16 | H162 | 30.5° | 30.5° |
| C22 | C23 | C24 | H24 | 179.4° | 179.7° |
| C23 | C22 | C21 | H21 | 179.7° | 179.7° |
| C16 | C23 | C24 | C19 | 179.7° | 180.0° |
| C23 | C16 | C8 | H8 | 53.4° | 55.1° |
| C23 | C16 | H161 | H162 | 118.7° | 120.0° |
| C16 | C23 | C24 | H24 | 0.3° | 0.0° |
| C16 | C23 | C22 | H22 | 0.3° | 0.3° |
| C18 | N19 | O20 | HN19 | 180.0° | 179.9° |
| C18 | N19 | O20 | HO20 | 114.5° | 179.9° |
| N19 | C18 | C17 | H171 | 134.5° | 65.1° |
| N19 | C18 | C17 | H172 | 15.8° | 54.8° |
| O20 | N19 | C18 | O21 | 2.6° | 0.1° |
| O21 | C18 | N19 | HN19 | 177.4° | 180.0° |
| O21 | C18 | C17 | H171 | 49.0° | 115.2° |
| O21 | C18 | C17 | H172 | 167.7° | 124.9° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 2.2° | 0.0° |
| C21 | C20 | C19 | H19 | 177.8° | 180.0° |
| C20 | C21 | C22 | H22 | 179.7° | 180.0° |
| C23 | C24 | C19 | C20 | 1.2° | 0.0° |
| C23 | C24 | C19 | H24 | 180.0° | 180.0° |
| C24 | C23 | C16 | H161 | 27.1° | 29.2° |
| C24 | C23 | C16 | H162 | 148.5° | 149.2° |
| C23 | C24 | C19 | H19 | 178.8° | 180.0° |
| C24 | C23 | C22 | H22 | 178.7° | 180.0° |
| C20 | C19 | C24 | H19 | 180.0° | 180.0° |
| C20 | C19 | C24 | H24 | 178.8° | 180.0° |
| C19 | C20 | C21 | H21 | 178.6° | 180.0° |
| C24 | C19 | C20 | H20 | 177.8° | 180.0° |
| HN19 | N19 | O20 | HO20 | 65.5° | 0.0° |
| H171 | C17 | C8 | H8 | 63.1° | 56.0° |
| H172 | C17 | C8 | H8 | 178.2° | 63.9° |
| H8 | C8 | C16 | H161 | 66.6° | 175.1° |
| H8 | C8 | C16 | H162 | 172.0° | 64.9° |
| HN10 | N10 | C11 | H11 | 120.5° | 145.0° |
| H11 | C11 | C15 | H151 | 146.6° | 60.0° |
| H11 | C11 | C15 | H152 | 93.4° | 60.0° |
| H11 | C11 | C15 | H153 | 26.6° | 179.9° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H24 | C24 | C19 | H19 | 1.2° | 0.0° |
| H19 | C19 | C20 | H20 | 2.2° | 0.0° |
| H20 | C20 | C21 | H21 | 1.4° | 0.0° |
| H21 | C21 | C22 | H22 | 0.3° | 0.3° |
