KUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C29 | C2 | sing | 1.53Å | 1.53Å | |
| C28 | C2 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| C5 | N4 | sing | 1.47Å | 1.49Å | |
| N7 | C25 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.35Å | 1.38Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C3 | N4 | sing | 1.35Å | 1.37Å | |
| C3 | O27 | doub | 1.21Å | 1.21Å | |
| N4 | C26 | sing | 1.47Å | 1.48Å | |
| O24 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.47Å | |
| O14 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| O14 | C15 | sing | 1.35Å | 1.35Å | Aromatic |
| C13 | N17 | doub | 1.31Å | 1.30Å | Aromatic |
| C15 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C16 | sing | 1.36Å | 1.35Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C2 | 60.3° | 60.0° |
| C29 | C28 | C2 | 60.0° | 60.0° |
| C29 | C28 | H11 | 120.0° | 117.5° |
| C29 | C28 | H12 | 120.0° | 117.6° |
| C28 | C29 | H20 | 119.9° | 117.5° |
| C28 | C29 | H21 | 119.9° | 117.5° |
| C29 | C2 | C28 | 59.7° | 60.0° |
| C29 | C2 | C3 | 117.6° | 117.5° |
| C29 | C2 | O1 | 117.2° | 117.5° |
| C2 | C29 | H20 | 120.0° | 117.5° |
| C2 | C29 | H21 | 119.9° | 117.5° |
| C28 | C2 | C3 | 119.5° | 117.5° |
| C28 | C2 | O1 | 117.3° | 117.5° |
| C2 | C28 | H11 | 120.0° | 117.5° |
| C2 | C28 | H12 | 120.0° | 117.5° |
| C5 | C6 | N7 | 111.6° | 108.6° |
| C6 | C5 | N4 | 113.8° | 108.6° |
| C6 | C5 | H1 | 108.4° | 109.6° |
| C6 | C5 | H2 | 108.3° | 109.7° |
| C5 | C6 | H3 | 108.9° | 109.6° |
| C5 | C6 | H4 | 108.9° | 109.6° |
| C6 | N7 | C25 | 111.8° | 118.8° |
| C6 | N7 | C8 | 122.0° | 120.6° |
| N7 | C6 | H3 | 109.0° | 109.6° |
| N7 | C6 | H4 | 108.9° | 109.6° |
| C3 | C2 | O1 | 114.6° | 115.5° |
| C2 | C3 | N4 | 120.7° | 120.0° |
| C2 | C3 | O27 | 117.3° | 120.0° |
| C2 | O1 | H13 | 109.5° | 114.0° |
| C5 | N4 | C3 | 118.1° | 120.5° |
| C5 | N4 | C26 | 119.7° | 118.8° |
| N4 | C5 | H1 | 108.4° | 109.7° |
| N4 | C5 | H2 | 108.4° | 109.6° |
| C25 | N7 | C8 | 126.1° | 120.6° |
| N7 | C25 | C26 | 109.9° | 108.6° |
| N7 | C25 | H18 | 109.4° | 109.6° |
| N7 | C25 | H19 | 109.4° | 109.6° |
| N7 | C8 | O24 | 120.2° | 120.0° |
| N7 | C8 | C9 | 118.3° | 120.0° |
| C25 | C26 | N4 | 113.6° | 108.6° |
| C25 | C26 | H9 | 108.4° | 109.6° |
| C25 | C26 | H10 | 108.4° | 109.7° |
| C26 | C25 | H18 | 109.4° | 109.7° |
| C26 | C25 | H19 | 109.4° | 109.6° |
| N4 | C3 | O27 | 122.0° | 120.0° |
| C3 | N4 | C26 | 122.1° | 120.7° |
| N4 | C26 | H9 | 108.5° | 109.6° |
| N4 | C26 | H10 | 108.4° | 109.7° |
| O24 | C8 | C9 | 121.5° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.0° |
| C8 | C9 | C23 | 122.4° | 120.0° |
| C9 | C10 | C11 | 122.0° | 120.0° |
| C10 | C9 | C23 | 119.2° | 120.0° |
| C9 | C10 | H5 | 119.0° | 120.1° |
| C10 | C11 | C12 | 117.7° | 120.1° |
| C11 | C10 | H5 | 119.0° | 120.0° |
| C10 | C11 | H14 | 121.2° | 120.0° |
| C9 | C23 | C22 | 119.8° | 120.0° |
| C9 | C23 | H17 | 120.1° | 120.0° |
| C11 | C12 | C22 | 120.3° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C12 | C11 | H14 | 121.1° | 119.9° |
| C23 | C22 | C12 | 121.0° | 120.0° |
| C23 | C22 | H8 | 119.5° | 120.0° |
| C22 | C23 | H17 | 120.1° | 120.0° |
| C22 | C12 | C13 | 119.0° | 120.0° |
| C12 | C22 | H8 | 119.5° | 120.0° |
| C12 | C13 | O14 | 122.7° | 125.0° |
| C12 | C13 | N17 | 126.7° | 125.0° |
| C13 | O14 | C15 | 108.2° | 108.1° |
| O14 | C13 | N17 | 110.2° | 110.0° |
| O14 | C15 | C18 | 133.3° | 133.8° |
| O14 | C15 | C16 | 106.1° | 106.4° |
| C13 | N17 | C16 | 108.9° | 108.8° |
| C18 | C15 | C16 | 120.6° | 119.8° |
| C15 | C18 | C19 | 118.7° | 119.9° |
| C15 | C18 | H15 | 120.6° | 120.0° |
| C15 | C16 | N17 | 106.5° | 106.7° |
| C15 | C16 | C21 | 119.9° | 119.6° |
| C18 | C19 | C20 | 120.8° | 120.6° |
| C19 | C18 | H15 | 120.7° | 120.1° |
| C18 | C19 | H16 | 119.6° | 119.7° |
| N17 | C16 | C21 | 133.6° | 133.7° |
| C16 | C21 | C20 | 118.9° | 119.7° |
| C16 | C21 | H7 | 120.6° | 120.1° |
| C19 | C20 | C21 | 121.1° | 120.4° |
| C19 | C20 | H6 | 119.4° | 119.8° |
| C20 | C19 | H16 | 119.6° | 119.8° |
| C21 | C20 | H6 | 119.4° | 119.8° |
| C20 | C21 | H7 | 120.5° | 120.2° |
| H1 | C5 | H2 | 109.5° | 109.6° |
| H3 | C6 | H4 | 109.5° | 109.8° |
| H9 | C26 | H10 | 109.5° | 109.6° |
| H11 | C28 | H12 | 109.5° | 115.5° |
| H18 | C25 | H19 | 109.5° | 109.7° |
| H20 | C29 | H21 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C2 | H20 | 109.5° | 107.5° |
| C28 | C29 | C2 | H21 | 109.5° | 107.5° |
| C29 | C28 | C2 | H11 | 109.5° | 107.5° |
| C29 | C28 | C2 | H12 | 109.5° | 107.5° |
| C28 | C29 | C2 | C3 | 109.8° | 107.5° |
| C28 | C29 | C2 | O1 | 107.3° | 107.5° |
| C29 | C28 | H11 | H12 | 144.7° | 145.7° |
| C28 | C29 | H20 | H21 | 144.6° | 145.7° |
| C29 | C2 | C3 | O1 | 143.8° | 145.7° |
| C29 | C2 | C3 | N4 | 74.5° | 154.3° |
| C29 | C2 | C3 | O27 | 105.1° | 25.7° |
| C29 | C2 | O1 | H13 | 180.0° | 106.3° |
| C2 | C29 | H20 | H21 | 144.6° | 145.7° |
| C28 | C2 | C3 | O1 | 147.2° | 145.7° |
| C28 | C2 | C3 | N4 | 143.5° | 85.7° |
| C28 | C2 | C3 | O27 | 36.2° | 94.3° |
| C2 | C28 | H11 | H12 | 144.7° | 145.7° |
| C28 | C2 | O1 | H13 | 111.9° | 175.0° |
| C5 | C6 | N7 | H3 | 120.3° | 119.7° |
| C5 | C6 | N7 | H4 | 120.3° | 119.7° |
| C6 | C5 | N4 | H1 | 120.7° | 119.7° |
| C6 | C5 | N4 | H2 | 120.6° | 119.9° |
| C5 | C6 | N7 | C25 | 61.1° | 55.3° |
| C5 | C6 | N7 | C8 | 121.9° | 124.8° |
| C6 | C5 | N4 | C3 | 151.9° | 124.8° |
| C6 | C5 | N4 | C26 | 31.4° | 55.3° |
| C6 | C5 | H1 | H2 | 118.0° | 120.5° |
| C5 | C6 | H3 | H4 | 119.0° | 120.4° |
| N7 | C6 | C5 | N4 | 44.0° | 49.4° |
| C6 | N7 | C25 | C8 | 176.8° | 179.9° |
| C6 | N7 | C25 | C26 | 61.6° | 55.3° |
| C6 | N7 | C8 | O24 | 4.5° | 4.3° |
| C6 | N7 | C8 | C9 | 176.6° | 175.6° |
| N7 | C6 | C5 | H1 | 76.7° | 169.2° |
| N7 | C6 | C5 | H2 | 164.7° | 70.4° |
| N7 | C6 | H3 | H4 | 119.0° | 120.5° |
| C6 | N7 | C25 | H18 | 58.5° | 64.5° |
| C6 | N7 | C25 | H19 | 178.4° | 175.0° |
| C2 | C3 | N4 | C5 | 2.7° | 5.0° |
| C2 | C3 | N4 | O27 | 179.6° | 180.0° |
| C2 | C3 | N4 | C26 | 179.4° | 175.0° |
| C3 | C2 | C28 | H11 | 144.0° | 0.0° |
| C3 | C2 | C28 | H12 | 2.9° | 145.0° |
| C3 | C2 | O1 | H13 | 36.0° | 39.4° |
| C3 | C2 | C29 | H20 | 0.3° | 0.0° |
| C3 | C2 | C29 | H21 | 140.7° | 145.0° |
| O1 | C2 | C3 | N4 | 69.3° | 60.0° |
| O1 | C2 | C3 | O27 | 111.0° | 120.0° |
| O1 | C2 | C28 | H11 | 2.3° | 145.0° |
| O1 | C2 | C28 | H12 | 143.4° | 0.0° |
| O1 | C2 | C29 | H20 | 143.2° | 145.0° |
| O1 | C2 | C29 | H21 | 2.2° | 0.0° |
| C5 | N4 | C26 | C25 | 32.6° | 55.3° |
| C5 | N4 | C3 | C26 | 176.6° | 179.9° |
| C5 | N4 | C3 | O27 | 177.6° | 175.0° |
| N4 | C5 | H1 | H2 | 118.1° | 120.4° |
| N4 | C5 | C6 | H3 | 76.3° | 169.2° |
| N4 | C5 | C6 | H4 | 164.3° | 70.3° |
| C5 | N4 | C26 | H9 | 153.2° | 175.0° |
| C5 | N4 | C26 | H10 | 88.0° | 64.6° |
| N7 | C25 | C26 | H18 | 120.1° | 119.8° |
| N7 | C25 | C26 | H19 | 120.1° | 119.7° |
| N7 | C25 | C26 | N4 | 45.8° | 49.5° |
| C25 | N7 | C8 | O24 | 179.0° | 175.6° |
| C25 | N7 | C8 | C9 | 0.1° | 4.5° |
| C25 | N7 | C6 | H3 | 59.2° | 175.0° |
| C25 | N7 | C6 | H4 | 178.5° | 64.5° |
| N7 | C25 | C26 | H9 | 166.5° | 169.2° |
| N7 | C25 | C26 | H10 | 74.8° | 70.4° |
| N7 | C25 | H18 | H19 | 119.8° | 120.4° |
| C8 | N7 | C25 | C26 | 121.6° | 124.8° |
| N7 | C8 | O24 | C9 | 178.9° | 179.9° |
| N7 | C8 | C9 | C10 | 56.5° | 46.5° |
| N7 | C8 | C9 | C23 | 121.5° | 133.5° |
| C8 | N7 | C6 | H3 | 117.8° | 5.1° |
| C8 | N7 | C6 | H4 | 1.5° | 115.4° |
| C8 | N7 | C25 | H18 | 118.4° | 115.4° |
| C8 | N7 | C25 | H19 | 1.5° | 5.1° |
| C25 | C26 | N4 | C3 | 150.8° | 124.8° |
| C25 | C26 | N4 | H9 | 120.6° | 119.7° |
| C25 | C26 | N4 | H10 | 120.6° | 119.9° |
| C25 | C26 | H9 | H10 | 118.1° | 120.5° |
| C26 | C25 | H18 | H19 | 119.8° | 120.5° |
| C3 | N4 | C5 | H1 | 87.5° | 5.1° |
| C3 | N4 | C5 | H2 | 31.3° | 115.3° |
| C3 | N4 | C26 | H9 | 30.2° | 5.1° |
| C3 | N4 | C26 | H10 | 88.6° | 115.3° |
| O27 | C3 | N4 | C26 | 1.0° | 5.1° |
| C26 | N4 | C5 | H1 | 89.2° | 175.0° |
| C26 | N4 | C5 | H2 | 152.0° | 64.6° |
| N4 | C26 | H9 | H10 | 118.2° | 120.4° |
| N4 | C26 | C25 | H18 | 74.2° | 70.3° |
| N4 | C26 | C25 | H19 | 165.9° | 169.2° |
| O24 | C8 | C9 | C10 | 124.6° | 133.6° |
| O24 | C8 | C9 | C23 | 57.4° | 46.4° |
| C8 | C9 | C10 | C23 | 178.1° | 180.0° |
| C8 | C9 | C10 | C11 | 178.0° | 180.0° |
| C8 | C9 | C23 | C22 | 178.6° | 180.0° |
| C8 | C9 | C10 | H5 | 2.0° | 0.3° |
| C8 | C9 | C23 | H17 | 1.4° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 2.0° | 0.0° |
| C10 | C9 | C23 | C22 | 0.5° | 0.0° |
| C9 | C10 | C11 | H14 | 177.9° | 180.0° |
| C10 | C9 | C23 | H17 | 179.4° | 179.9° |
| C11 | C10 | C9 | C23 | 0.1° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C22 | 3.4° | 0.1° |
| C10 | C11 | C12 | C13 | 176.2° | 180.0° |
| C9 | C23 | C22 | H17 | 180.0° | 179.9° |
| C9 | C23 | C22 | C12 | 0.8° | 0.0° |
| C23 | C9 | C10 | H5 | 179.9° | 179.7° |
| C9 | C23 | C22 | H8 | 179.2° | 180.0° |
| C11 | C12 | C22 | C23 | 2.8° | 0.1° |
| C11 | C12 | C22 | C13 | 172.9° | 180.0° |
| C11 | C12 | C13 | O14 | 14.8° | 0.3° |
| C11 | C12 | C13 | N17 | 172.8° | 180.0° |
| C12 | C11 | C10 | H5 | 178.0° | 179.7° |
| C11 | C12 | C22 | H8 | 177.1° | 179.9° |
| C23 | C22 | C12 | H8 | 180.0° | 180.0° |
| C23 | C22 | C12 | C13 | 175.8° | 180.0° |
| C22 | C12 | C13 | O14 | 158.1° | 179.7° |
| C22 | C12 | C13 | N17 | 14.2° | 0.0° |
| C22 | C12 | C11 | H14 | 176.6° | 179.9° |
| C12 | C22 | C23 | H17 | 179.2° | 180.0° |
| C12 | C13 | O14 | N17 | 173.5° | 179.7° |
| C12 | C13 | O14 | C15 | 175.9° | 179.7° |
| C12 | C13 | N17 | C16 | 175.3° | 180.0° |
| C13 | C12 | C22 | H8 | 4.2° | 0.0° |
| C13 | C12 | C11 | H14 | 3.8° | 0.0° |
| C13 | O14 | C15 | C18 | 178.9° | 179.7° |
| C13 | O14 | C15 | C16 | 1.7° | 0.3° |
| O14 | C13 | N17 | C16 | 2.1° | 0.2° |
| C15 | O14 | C13 | N17 | 2.4° | 0.0° |
| O14 | C15 | C18 | C16 | 179.4° | 179.4° |
| O14 | C15 | C18 | C19 | 178.9° | 179.5° |
| O14 | C15 | C16 | N17 | 0.4° | 0.4° |
| O14 | C15 | C16 | C21 | 179.8° | 179.6° |
| O14 | C15 | C18 | H15 | 1.1° | 0.6° |
| C13 | N17 | C16 | C15 | 1.0° | 0.4° |
| C13 | N17 | C16 | C21 | 178.8° | 179.6° |
| C15 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C15 | C16 | N17 | 179.9° | 180.0° |
| C18 | C15 | C16 | C21 | 0.2° | 0.1° |
| C15 | C18 | C19 | C20 | 1.1° | 0.1° |
| C15 | C18 | C19 | H16 | 178.8° | 179.9° |
| C16 | C15 | C18 | C19 | 0.5° | 0.1° |
| C15 | C16 | N17 | C21 | 179.8° | 179.9° |
| C15 | C16 | C21 | C20 | 0.2° | 0.1° |
| C15 | C16 | C21 | H7 | 179.8° | 180.0° |
| C16 | C15 | C18 | H15 | 179.5° | 179.9° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.1° |
| C18 | C19 | C20 | H6 | 178.9° | 180.0° |
| N17 | C16 | C21 | C20 | 180.0° | 180.0° |
| N17 | C16 | C21 | H7 | 0.0° | 0.1° |
| C16 | C21 | C20 | C19 | 0.4° | 0.1° |
| C16 | C21 | C20 | H7 | 180.0° | 179.9° |
| C16 | C21 | C20 | H6 | 179.6° | 180.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C19 | C20 | C21 | H7 | 179.6° | 180.0° |
| C20 | C19 | C18 | H15 | 178.9° | 180.0° |
| C21 | C20 | C19 | H16 | 178.8° | 179.9° |
| H1 | C5 | C6 | H3 | 163.0° | 71.1° |
| H1 | C5 | C6 | H4 | 43.7° | 49.5° |
| H2 | C5 | C6 | H3 | 44.3° | 49.3° |
| H2 | C5 | C6 | H4 | 75.0° | 169.8° |
| H5 | C10 | C11 | H14 | 2.1° | 0.3° |
| H6 | C20 | C21 | H7 | 0.4° | 0.0° |
| H6 | C20 | C19 | H16 | 1.1° | 0.0° |
| H8 | C22 | C23 | H17 | 0.8° | 0.0° |
| H9 | C26 | C25 | H18 | 46.4° | 49.4° |
| H9 | C26 | C25 | H19 | 73.5° | 71.1° |
| H10 | C26 | C25 | H18 | 165.2° | 169.8° |
| H10 | C26 | C25 | H19 | 45.3° | 49.3° |
| H11 | C28 | C29 | H20 | 140.9° | 0.0° |
| H11 | C28 | C29 | H21 | 0.1° | 145.0° |
| H12 | C28 | C29 | H20 | 0.1° | 145.0° |
| H12 | C28 | C29 | H21 | 141.0° | 0.1° |
| H15 | C18 | C19 | H16 | 1.1° | 0.0° |
