8KY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C1 | sing | 1.51Å | 1.51Å | |
| C11 | N3 | sing | 1.46Å | 1.45Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.51Å | |
| N3 | C10 | sing | 1.35Å | 1.33Å | |
| C7 | C9 | doub | 1.33Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.33Å | |
| C10 | O4 | doub | 1.22Å | 1.22Å | |
| C10 | N4 | sing | 1.35Å | 1.35Å | |
| N4 | C17 | sing | 1.40Å | 1.36Å | |
| O3 | C24 | doub | 1.21Å | 1.26Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| O25 | C24 | sing | 1.34Å | 1.26Å | |
| C24 | C28 | sing | 1.51Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O1 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C28 | O1 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | CL | sing | 1.74Å | 1.80Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| O25 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 106.8° | 109.5° |
| C13 | C11 | C1 | 107.9° | 109.5° |
| C13 | C11 | N3 | 106.1° | 109.5° |
| C11 | C13 | H1 | 109.5° | 109.5° |
| C11 | C13 | H2 | 109.4° | 109.5° |
| C11 | C13 | H3 | 109.5° | 109.5° |
| C3 | C2 | C1 | 119.1° | 120.3° |
| C2 | C3 | C4 | 121.7° | 120.2° |
| C3 | C2 | H4 | 120.5° | 119.9° |
| C2 | C3 | H10 | 119.2° | 119.9° |
| C2 | C1 | C11 | 123.4° | 119.9° |
| C2 | C1 | C6 | 119.0° | 120.2° |
| C1 | C2 | H4 | 120.5° | 119.9° |
| C3 | C4 | C5 | 119.2° | 119.9° |
| C3 | C4 | H9 | 120.4° | 120.1° |
| C4 | C3 | H10 | 119.2° | 119.9° |
| C12 | C11 | C1 | 113.6° | 109.5° |
| C12 | C11 | N3 | 114.2° | 109.5° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| C1 | C11 | N3 | 107.8° | 109.5° |
| C11 | C1 | C6 | 117.5° | 119.9° |
| C11 | N3 | C10 | 126.1° | 120.0° |
| C11 | N3 | H21 | 116.9° | 120.0° |
| C1 | C6 | C5 | 121.8° | 119.8° |
| C1 | C6 | H11 | 119.1° | 120.1° |
| C4 | C5 | C6 | 119.3° | 119.8° |
| C4 | C5 | C7 | 121.8° | 120.1° |
| C5 | C4 | H9 | 120.4° | 120.1° |
| C6 | C5 | C7 | 119.0° | 120.1° |
| C5 | C6 | H11 | 119.1° | 120.1° |
| C5 | C7 | C9 | 120.2° | 120.0° |
| C5 | C7 | C8 | 120.0° | 120.0° |
| N3 | C10 | O4 | 119.9° | 120.0° |
| N3 | C10 | N4 | 115.2° | 120.0° |
| C10 | N3 | H21 | 117.0° | 120.0° |
| C9 | C7 | C8 | 119.8° | 120.0° |
| C7 | C9 | H15 | 120.0° | 120.0° |
| C7 | C9 | H16 | 120.0° | 120.0° |
| C7 | C8 | H12 | 109.5° | 109.4° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.4° |
| O4 | C10 | N4 | 124.9° | 120.0° |
| C10 | N4 | C17 | 126.7° | 120.0° |
| C10 | N4 | H22 | 116.7° | 120.0° |
| N4 | C17 | C18 | 121.4° | 120.0° |
| N4 | C17 | C22 | 119.7° | 120.0° |
| C17 | N4 | H22 | 116.7° | 120.0° |
| O3 | C24 | O25 | 123.3° | 120.0° |
| O3 | C24 | C28 | 119.2° | 120.0° |
| C18 | C17 | C22 | 118.9° | 120.0° |
| C17 | C18 | C19 | 121.7° | 119.8° |
| C17 | C18 | H8 | 119.1° | 120.1° |
| C17 | C22 | C21 | 119.2° | 120.0° |
| C17 | C22 | H18 | 120.4° | 120.0° |
| C18 | C19 | O1 | 121.1° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.0° |
| C19 | C18 | H8 | 119.1° | 120.1° |
| O25 | C24 | C28 | 117.4° | 120.0° |
| C24 | O25 | H23 | 109.5° | 117.0° |
| C24 | C28 | O1 | 111.6° | 109.5° |
| C24 | C28 | H19 | 108.9° | 109.4° |
| C24 | C28 | H20 | 108.9° | 109.4° |
| C22 | C21 | C20 | 120.8° | 120.2° |
| C22 | C21 | H17 | 119.6° | 119.9° |
| C21 | C22 | H18 | 120.4° | 120.0° |
| O1 | C19 | C20 | 119.3° | 120.0° |
| C19 | O1 | C28 | 120.4° | 117.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C19 | C20 | CL | 117.0° | 120.0° |
| O1 | C28 | H19 | 108.9° | 109.5° |
| O1 | C28 | H20 | 108.9° | 109.5° |
| C21 | C20 | CL | 123.3° | 120.0° |
| C20 | C21 | H17 | 119.6° | 119.9° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.4° | 109.4° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H15 | C9 | H16 | 120.0° | 120.0° |
| H19 | C28 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C1 | C2 | 93.8° | 35.7° |
| C13 | C11 | C12 | C1 | 118.9° | 120.0° |
| C13 | C11 | C12 | N3 | 116.9° | 120.0° |
| C13 | C11 | C1 | N3 | 114.2° | 120.0° |
| C13 | C11 | C1 | C6 | 83.3° | 144.3° |
| C13 | C11 | N3 | C10 | 163.5° | 60.7° |
| C11 | C13 | H1 | H2 | 120.0° | 120.0° |
| C11 | C13 | H1 | H3 | 120.0° | 120.0° |
| C11 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C11 | C12 | H5 | 180.0° | 60.0° |
| C13 | C11 | C12 | H6 | 60.0° | 180.0° |
| C13 | C11 | C12 | H7 | 60.0° | 59.9° |
| C13 | C11 | N3 | H21 | 16.5° | 119.4° |
| C3 | C2 | C1 | H4 | 180.0° | 179.7° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | C11 | 178.2° | 180.0° |
| C3 | C2 | C1 | C6 | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | H9 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C11 | C12 | 24.5° | 84.3° |
| C2 | C1 | C11 | C6 | 177.0° | 180.0° |
| C2 | C1 | C11 | N3 | 152.1° | 155.7° |
| C2 | C1 | C6 | C5 | 1.2° | 0.1° |
| C1 | C2 | C3 | H10 | 179.6° | 180.0° |
| C2 | C1 | C6 | H11 | 178.7° | 180.0° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | C7 | 179.3° | 180.0° |
| C4 | C3 | C2 | H4 | 179.6° | 179.7° |
| C12 | C11 | C1 | N3 | 127.6° | 120.0° |
| C12 | C11 | C1 | C6 | 158.5° | 95.7° |
| C12 | C11 | N3 | C10 | 46.2° | 59.3° |
| C12 | C11 | C13 | H1 | 180.0° | 60.0° |
| C12 | C11 | C13 | H2 | 60.0° | 180.0° |
| C12 | C11 | C13 | H3 | 60.0° | 60.0° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| C12 | C11 | N3 | H21 | 133.8° | 120.6° |
| C11 | C1 | C6 | C5 | 178.4° | 180.0° |
| C1 | C11 | N3 | C10 | 81.1° | 179.3° |
| C1 | C11 | C13 | H1 | 57.5° | 60.0° |
| C1 | C11 | C13 | H2 | 62.5° | 60.0° |
| C1 | C11 | C13 | H3 | 177.5° | 180.0° |
| C11 | C1 | C2 | H4 | 1.8° | 0.3° |
| C1 | C11 | C12 | H5 | 61.1° | 180.0° |
| C1 | C11 | C12 | H6 | 178.9° | 60.0° |
| C1 | C11 | C12 | H7 | 58.9° | 60.0° |
| C11 | C1 | C6 | H11 | 1.6° | 0.0° |
| C1 | C11 | N3 | H21 | 98.9° | 0.6° |
| N3 | C11 | C1 | C6 | 30.9° | 24.3° |
| C11 | N3 | C10 | H21 | 180.0° | 180.0° |
| C11 | N3 | C10 | O4 | 0.5° | 0.1° |
| C11 | N3 | C10 | N4 | 179.6° | 180.0° |
| N3 | C11 | C13 | H1 | 57.9° | 180.0° |
| N3 | C11 | C13 | H2 | 177.9° | 60.0° |
| N3 | C11 | C13 | H3 | 62.1° | 60.0° |
| N3 | C11 | C12 | H5 | 63.1° | 60.0° |
| N3 | C11 | C12 | H6 | 56.9° | 60.0° |
| N3 | C11 | C12 | H7 | 176.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | H11 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.8° | 180.0° |
| C6 | C1 | C2 | H4 | 178.8° | 179.8° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C7 | C9 | 3.4° | 115.0° |
| C4 | C5 | C7 | C8 | 175.7° | 65.0° |
| C5 | C4 | C3 | H10 | 179.5° | 180.0° |
| C4 | C5 | C6 | H11 | 179.6° | 180.0° |
| C6 | C5 | C7 | C9 | 176.8° | 64.9° |
| C6 | C5 | C7 | C8 | 4.1° | 115.0° |
| C6 | C5 | C4 | H9 | 179.5° | 180.0° |
| C5 | C7 | C9 | C8 | 179.1° | 179.9° |
| C7 | C5 | C4 | H9 | 0.7° | 0.0° |
| C7 | C5 | C6 | H11 | 0.2° | 0.0° |
| C5 | C7 | C8 | H12 | 180.0° | 90.0° |
| C5 | C7 | C8 | H13 | 60.0° | 150.0° |
| C5 | C7 | C8 | H14 | 60.0° | 30.0° |
| C5 | C7 | C9 | H15 | 179.1° | 180.0° |
| C5 | C7 | C9 | H16 | 0.9° | 0.0° |
| N3 | C10 | O4 | N4 | 179.9° | 179.9° |
| N3 | C10 | N4 | C17 | 179.2° | 175.4° |
| N3 | C10 | N4 | H22 | 0.9° | 4.6° |
| C9 | C7 | C8 | H12 | 0.9° | 90.0° |
| C9 | C7 | C8 | H13 | 119.1° | 30.0° |
| C9 | C7 | C8 | H14 | 120.9° | 150.0° |
| C7 | C9 | H15 | H16 | 180.0° | 179.9° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C9 | H15 | 0.0° | 0.1° |
| C8 | C7 | C9 | H16 | 180.0° | 180.0° |
| O4 | C10 | N4 | C17 | 0.7° | 4.5° |
| O4 | C10 | N3 | H21 | 179.5° | 180.0° |
| O4 | C10 | N4 | H22 | 179.2° | 175.4° |
| C10 | N4 | C17 | H22 | 180.0° | 180.0° |
| C10 | N4 | C17 | C18 | 0.2° | 143.9° |
| C10 | N4 | C17 | C22 | 179.8° | 36.1° |
| N4 | C10 | N3 | H21 | 0.4° | 0.0° |
| N4 | C17 | C18 | C22 | 179.6° | 180.0° |
| N4 | C17 | C18 | C19 | 179.7° | 180.0° |
| N4 | C17 | C22 | C21 | 179.9° | 179.5° |
| N4 | C17 | C18 | H8 | 0.3° | 0.3° |
| N4 | C17 | C22 | H18 | 0.1° | 0.0° |
| O3 | C24 | O25 | C28 | 179.8° | 180.0° |
| O3 | C24 | C28 | O1 | 1.2° | 0.0° |
| O3 | C24 | C28 | H19 | 121.5° | 120.0° |
| O3 | C24 | C28 | H20 | 119.1° | 120.0° |
| O3 | C24 | O25 | H23 | 0.0° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 179.7° |
| C18 | C17 | C22 | C21 | 0.3° | 0.5° |
| C17 | C18 | C19 | O1 | 179.9° | 179.7° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C22 | H18 | 179.7° | 180.0° |
| C18 | C17 | N4 | H22 | 179.8° | 36.1° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C22 | C21 | H18 | 180.0° | 179.5° |
| C17 | C22 | C21 | C20 | 0.1° | 0.7° |
| C22 | C17 | C18 | H8 | 179.9° | 179.8° |
| C17 | C22 | C21 | H17 | 179.9° | 179.8° |
| C22 | C17 | N4 | H22 | 0.2° | 143.8° |
| C18 | C19 | O1 | C20 | 179.8° | 180.0° |
| C18 | C19 | O1 | C28 | 62.4° | 0.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | CL | 179.7° | 180.0° |
| O25 | C24 | C28 | O1 | 178.6° | 180.0° |
| O25 | C24 | C28 | H19 | 58.3° | 59.9° |
| O25 | C24 | C28 | H20 | 61.0° | 60.0° |
| C24 | C28 | O1 | C19 | 100.5° | 180.0° |
| C24 | C28 | O1 | H19 | 120.3° | 120.0° |
| C24 | C28 | O1 | H20 | 120.3° | 120.0° |
| C24 | C28 | H19 | H20 | 119.0° | 119.9° |
| C28 | C24 | O25 | H23 | 179.8° | 180.0° |
| C22 | C21 | C20 | C19 | 0.4° | 0.5° |
| C22 | C21 | C20 | H17 | 180.0° | 179.5° |
| C22 | C21 | C20 | CL | 179.9° | 179.5° |
| O1 | C19 | C20 | C21 | 179.7° | 180.0° |
| O1 | C19 | C20 | CL | 0.1° | 0.0° |
| O1 | C19 | C18 | H8 | 0.1° | 0.0° |
| C19 | O1 | C28 | H19 | 139.2° | 60.0° |
| C19 | O1 | C28 | H20 | 19.8° | 60.0° |
| C20 | C19 | O1 | C28 | 117.4° | 180.0° |
| C19 | C20 | C21 | CL | 179.7° | 180.0° |
| C20 | C19 | C18 | H8 | 179.7° | 180.0° |
| C19 | C20 | C21 | H17 | 179.7° | 180.0° |
| O1 | C28 | H19 | H20 | 119.1° | 120.1° |
| C20 | C21 | C22 | H18 | 180.0° | 179.7° |
| CL | C20 | C21 | H17 | 0.0° | 0.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | C3 | H10 | 0.4° | 0.3° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| H9 | C4 | C3 | H10 | 0.5° | 0.1° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H17 | C21 | C22 | H18 | 0.1° | 0.2° |
