KRA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | O2 | doub | 1.21Å | 1.42Å | |
| C8 | C9 | sing | 1.48Å | 1.54Å | |
| C9 | O3 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.7° | 120.1° |
| O1 | C1 | C6 | 120.4° | 120.0° |
| C1 | O1 | HO1 | 119.7° | 106.8° |
| C2 | C1 | C6 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | H6 | 120.3° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | C7 | 120.1° | 120.0° |
| C5 | C4 | C7 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C7 | C8 | 113.5° | 109.5° |
| C4 | C7 | H71 | 110.8° | 109.5° |
| C4 | C7 | H72 | 110.7° | 109.4° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C8 | C7 | H71 | 110.7° | 109.5° |
| C8 | C7 | H72 | 110.7° | 109.4° |
| C7 | C8 | O2 | 110.5° | 120.0° |
| C7 | C8 | C9 | 110.7° | 120.1° |
| H71 | C7 | H72 | 99.6° | 109.5° |
| O2 | C8 | C9 | 110.3° | 119.9° |
| C8 | C9 | O3 | 121.0° | 120.0° |
| C8 | C9 | C10 | 121.5° | 120.1° |
| O3 | C9 | C10 | 117.4° | 119.9° |
| C9 | C10 | C11 | 113.9° | 109.5° |
| C9 | C10 | H101 | 110.6° | 109.5° |
| C9 | C10 | H102 | 110.6° | 109.4° |
| C11 | C10 | H101 | 110.6° | 109.4° |
| C11 | C10 | H102 | 110.6° | 109.5° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C10 | C11 | C16 | 119.8° | 120.0° |
| H101 | C10 | H102 | 99.7° | 109.5° |
| C12 | C11 | C16 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C11 | C16 | C15 | 120.2° | 120.0° |
| C11 | C16 | H16 | 120.0° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.8° | 179.7° |
| O1 | C1 | C2 | C3 | 180.0° | 179.9° |
| O1 | C1 | C2 | H2 | 0.0° | 0.1° |
| O1 | C1 | C6 | C5 | 180.0° | 179.8° |
| O1 | C1 | C6 | H6 | 0.1° | 0.3° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.1° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | O1 | HO1 | 0.2° | 90.3° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | C7 | 179.0° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 178.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| C3 | C4 | C7 | C8 | 94.0° | 89.9° |
| C3 | C4 | C7 | H71 | 140.7° | 150.0° |
| C3 | C4 | C7 | H72 | 31.2° | 30.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C7 | 1.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C4 | C7 | C8 | 84.8° | 90.0° |
| C5 | C4 | C7 | H71 | 40.4° | 30.1° |
| C5 | C4 | C7 | H72 | 149.9° | 150.1° |
| C7 | C4 | C5 | C6 | 179.0° | 179.8° |
| C7 | C4 | C5 | H5 | 1.0° | 0.1° |
| C4 | C7 | C8 | H71 | 125.3° | 120.1° |
| C4 | C7 | C8 | H72 | 125.3° | 119.9° |
| C4 | C7 | H71 | H72 | 116.6° | 120.0° |
| C4 | C7 | C8 | O2 | 54.1° | 0.1° |
| C4 | C7 | C8 | C9 | 176.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| C8 | C7 | H71 | H72 | 116.5° | 120.0° |
| C7 | C8 | O2 | C9 | 122.7° | 179.9° |
| C7 | C8 | C9 | O3 | 142.3° | 0.1° |
| C7 | C8 | C9 | C10 | 39.8° | 180.0° |
| H71 | C7 | C8 | O2 | 179.4° | 120.0° |
| H71 | C7 | C8 | C9 | 58.1° | 59.9° |
| H72 | C7 | C8 | O2 | 71.1° | 120.0° |
| H72 | C7 | C8 | C9 | 51.4° | 60.1° |
| O2 | C8 | C9 | O3 | 19.7° | 180.0° |
| O2 | C8 | C9 | C10 | 162.4° | 0.1° |
| C8 | C9 | O3 | C10 | 178.0° | 179.9° |
| C8 | C9 | C10 | C11 | 89.3° | 179.9° |
| C8 | C9 | C10 | H101 | 145.4° | 59.9° |
| C8 | C9 | C10 | H102 | 35.9° | 60.1° |
| O3 | C9 | C10 | C11 | 92.7° | 0.0° |
| O3 | C9 | C10 | H101 | 32.5° | 120.0° |
| O3 | C9 | C10 | H102 | 142.0° | 120.0° |
| C9 | C10 | C11 | H101 | 125.2° | 120.1° |
| C9 | C10 | C11 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 116.5° | 120.0° |
| C9 | C10 | C11 | C12 | 123.1° | 90.0° |
| C9 | C10 | C11 | C16 | 56.4° | 90.2° |
| C11 | C10 | H101 | H102 | 116.5° | 120.0° |
| C10 | C11 | C12 | C16 | 179.5° | 179.8° |
| C10 | C11 | C12 | C13 | 179.1° | 180.0° |
| C10 | C11 | C12 | H12 | 0.9° | 0.0° |
| C10 | C11 | C16 | C15 | 179.2° | 179.8° |
| C10 | C11 | C16 | H16 | 0.8° | 0.1° |
| H101 | C10 | C11 | C12 | 111.6° | 30.0° |
| H101 | C10 | C11 | C16 | 68.8° | 149.8° |
| H102 | C10 | C11 | C12 | 2.2° | 150.0° |
| H102 | C10 | C11 | C16 | 178.3° | 29.8° |
| C11 | C12 | C13 | H12 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.4° |
| C12 | C11 | C16 | H16 | 179.7° | 179.9° |
| C16 | C11 | C12 | C13 | 0.4° | 0.2° |
| C16 | C11 | C12 | H12 | 179.6° | 179.8° |
| C11 | C16 | C15 | C14 | 0.0° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | H15 | 180.0° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.2° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| H14 | C14 | C15 | C16 | 179.8° | 179.9° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
