KRN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C15 | sing | 1.43Å | 1.40Å | |
| O14 | C11 | doub | 1.21Å | 1.26Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | O13 | sing | 1.34Å | 1.26Å | |
| C15 | C12 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| O13 | H5 | sing | 0.97Å | 0.95Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| O22 | H11 | sing | 0.97Å | 0.95Å | |
| O23 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C15 | C12 | 109.6° | 109.5° |
| O23 | C15 | C16 | 110.7° | 109.4° |
| O23 | C15 | H6 | 111.6° | 109.5° |
| C15 | O23 | H12 | 109.5° | 114.0° |
| O14 | C11 | C10 | 119.2° | 120.0° |
| O14 | C11 | O13 | 120.5° | 120.0° |
| C11 | C10 | C12 | 120.7° | 109.5° |
| C10 | C11 | O13 | 120.3° | 120.0° |
| C11 | C10 | H1 | 106.6° | 109.4° |
| C11 | C10 | H2 | 106.6° | 109.4° |
| C10 | C12 | C15 | 112.1° | 109.5° |
| C12 | C10 | H1 | 106.6° | 109.5° |
| C12 | C10 | H2 | 106.6° | 109.5° |
| C10 | C12 | H3 | 108.8° | 109.5° |
| C10 | C12 | H4 | 108.8° | 109.4° |
| C11 | O13 | H5 | 109.5° | 117.0° |
| C12 | C15 | C16 | 105.0° | 109.5° |
| C15 | C12 | H3 | 108.8° | 109.5° |
| C15 | C12 | H4 | 108.8° | 109.5° |
| C12 | C15 | H6 | 109.8° | 109.5° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | C21 | 119.2° | 120.0° |
| C16 | C15 | H6 | 109.9° | 109.5° |
| C18 | C17 | C16 | 119.6° | 120.1° |
| C17 | C18 | C19 | 120.3° | 120.1° |
| C18 | C17 | H7 | 120.2° | 120.0° |
| C17 | C18 | H8 | 119.9° | 120.0° |
| C17 | C16 | C21 | 120.2° | 119.9° |
| C16 | C17 | H7 | 120.2° | 119.9° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H8 | 119.9° | 119.9° |
| C18 | C19 | H9 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.2° | 119.9° |
| C16 | C21 | O22 | 119.7° | 120.1° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C20 | C19 | H9 | 120.0° | 120.0° |
| C19 | C20 | H10 | 120.1° | 120.1° |
| C20 | C21 | O22 | 120.1° | 120.1° |
| C21 | C20 | H10 | 120.1° | 120.0° |
| C21 | O22 | H11 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C15 | C12 | C10 | 54.7° | 65.0° |
| O23 | C15 | C12 | C16 | 119.0° | 120.0° |
| O23 | C15 | C12 | H6 | 122.9° | 120.0° |
| O23 | C15 | C16 | H6 | 123.7° | 120.0° |
| O23 | C15 | C16 | C17 | 16.6° | 25.3° |
| O23 | C15 | C16 | C21 | 165.4° | 155.0° |
| O23 | C15 | C12 | H3 | 65.7° | 55.0° |
| O23 | C15 | C12 | H4 | 175.0° | 175.0° |
| O14 | C11 | C10 | O13 | 179.8° | 179.9° |
| O14 | C11 | C10 | C12 | 176.0° | 0.1° |
| O14 | C11 | C10 | H1 | 62.4° | 120.0° |
| O14 | C11 | C10 | H2 | 54.5° | 120.0° |
| O14 | C11 | O13 | H5 | 0.0° | 0.0° |
| C11 | C10 | C12 | H1 | 121.5° | 120.0° |
| C11 | C10 | C12 | H2 | 121.6° | 119.9° |
| C11 | C10 | C12 | C15 | 58.7° | 180.0° |
| C11 | C10 | H1 | H2 | 115.0° | 119.9° |
| C11 | C10 | C12 | H3 | 179.1° | 59.9° |
| C11 | C10 | C12 | H4 | 61.7° | 60.0° |
| C10 | C11 | O13 | H5 | 179.7° | 180.0° |
| C12 | C10 | C11 | O13 | 4.2° | 180.0° |
| C10 | C12 | C15 | H3 | 120.4° | 120.0° |
| C10 | C12 | C15 | H4 | 120.4° | 120.0° |
| C10 | C12 | C15 | C16 | 173.7° | 175.0° |
| C12 | C10 | H1 | H2 | 114.9° | 120.0° |
| C10 | C12 | H3 | H4 | 118.8° | 120.0° |
| C10 | C12 | C15 | H6 | 68.2° | 55.0° |
| O13 | C11 | C10 | H1 | 117.3° | 59.9° |
| O13 | C11 | C10 | H2 | 125.8° | 60.0° |
| C12 | C15 | C16 | H6 | 118.0° | 120.1° |
| C12 | C15 | C16 | C17 | 101.7° | 94.7° |
| C12 | C15 | C16 | C21 | 76.3° | 85.0° |
| C15 | C12 | C10 | H1 | 62.8° | 60.0° |
| C15 | C12 | C10 | H2 | 179.7° | 60.0° |
| C15 | C12 | H3 | H4 | 118.8° | 120.0° |
| C12 | C15 | O23 | H12 | 180.0° | 60.0° |
| C15 | C16 | C17 | C18 | 178.7° | 180.0° |
| C15 | C16 | C17 | C21 | 178.0° | 179.7° |
| C15 | C16 | C21 | C20 | 178.8° | 179.7° |
| C15 | C16 | C21 | O22 | 1.7° | 0.0° |
| C16 | C15 | C12 | H3 | 53.3° | 65.0° |
| C16 | C15 | C12 | H4 | 66.0° | 55.0° |
| C15 | C16 | C17 | H7 | 1.3° | 0.0° |
| C16 | C15 | O23 | H12 | 64.6° | 60.0° |
| C18 | C17 | C16 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | H8 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.7° | 0.3° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H9 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C21 | C20 | 0.8° | 0.6° |
| C17 | C16 | C21 | O22 | 179.7° | 179.7° |
| C17 | C16 | C15 | H6 | 140.3° | 145.3° |
| C16 | C17 | C18 | H8 | 179.6° | 179.9° |
| C18 | C19 | C20 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C17 | H7 | 179.6° | 180.0° |
| C18 | C19 | C20 | H10 | 179.8° | 180.0° |
| C16 | C21 | C20 | C19 | 0.6° | 0.5° |
| C16 | C21 | C20 | O22 | 179.5° | 179.8° |
| C21 | C16 | C15 | H6 | 41.7° | 35.0° |
| C21 | C16 | C17 | H7 | 179.3° | 179.7° |
| C16 | C21 | C20 | H10 | 179.4° | 179.7° |
| C16 | C21 | O22 | H11 | 180.0° | 90.0° |
| C19 | C20 | C21 | H10 | 180.0° | 179.8° |
| C19 | C20 | C21 | O22 | 179.9° | 179.7° |
| C20 | C19 | C18 | H8 | 179.9° | 179.9° |
| C21 | C20 | C19 | H9 | 179.7° | 179.8° |
| C20 | C21 | O22 | H11 | 0.5° | 89.8° |
| O22 | C21 | C20 | H10 | 0.1° | 0.1° |
| H1 | C10 | C12 | H3 | 57.6° | 180.0° |
| H1 | C10 | C12 | H4 | 176.8° | 60.0° |
| H2 | C10 | C12 | H3 | 59.3° | 60.0° |
| H2 | C10 | C12 | H4 | 59.9° | 180.0° |
| H3 | C12 | C15 | H6 | 171.4° | 175.0° |
| H4 | C12 | C15 | H6 | 52.2° | 65.0° |
| H6 | C15 | O23 | H12 | 58.2° | 180.0° |
| H7 | C17 | C18 | H8 | 0.4° | 0.0° |
| H8 | C18 | C19 | H9 | 0.1° | 0.1° |
| H9 | C19 | C20 | H10 | 0.3° | 0.0° |
