3KC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C9 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | CL7 | sing | 1.74Å | 1.66Å | |
| C2 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | C17 | doub | 1.40Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.49Å | Aromatic |
| N22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.43Å | Aromatic |
| N22 | C24 | sing | 1.37Å | 1.37Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.35Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.47Å | 1.48Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | N10 | doub | 1.32Å | 1.35Å | |
| N10 | C11 | sing | 1.36Å | 1.40Å | |
| C11 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N20 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C5 | C4 | H4 | 119.5° | 120.0° |
| C4 | C5 | C9 | 123.2° | 120.1° |
| C4 | C5 | C6 | 114.0° | 119.8° |
| C9 | C5 | C6 | 122.4° | 120.1° |
| C5 | C9 | C25 | 122.0° | 116.3° |
| C5 | C9 | N10 | 114.9° | 116.3° |
| C5 | C6 | C8 | 127.8° | 119.9° |
| C5 | C6 | CL7 | 116.1° | 120.0° |
| C8 | C6 | CL7 | 116.0° | 120.1° |
| C6 | C8 | C2 | 117.8° | 120.1° |
| C6 | C8 | H8 | 121.1° | 119.9° |
| C2 | C8 | H8 | 121.1° | 120.0° |
| C8 | C2 | O1 | 116.1° | 119.9° |
| C8 | C2 | C3 | 118.6° | 120.2° |
| C12 | C13 | C14 | 119.8° | 120.7° |
| C12 | C13 | H13 | 120.1° | 119.6° |
| C13 | C12 | C11 | 121.9° | 120.2° |
| C13 | C12 | H12 | 119.1° | 119.9° |
| C14 | C13 | H13 | 120.1° | 119.6° |
| C13 | C14 | C15 | 119.6° | 120.2° |
| C13 | C14 | H14 | 120.2° | 119.9° |
| C16 | C15 | C14 | 121.0° | 119.9° |
| C16 | C15 | H15 | 119.5° | 120.1° |
| C15 | C16 | C17 | 114.0° | 112.9° |
| C15 | C16 | C11 | 120.4° | 120.4° |
| C14 | C15 | H15 | 119.5° | 120.0° |
| C15 | C14 | H14 | 120.2° | 119.9° |
| C26 | C17 | C18 | 118.2° | 117.6° |
| C26 | C17 | C16 | 124.9° | 126.2° |
| C17 | C26 | C21 | 121.3° | 122.0° |
| C17 | C26 | C25 | 132.4° | 130.2° |
| C18 | C17 | C16 | 116.7° | 116.2° |
| C17 | C18 | C19 | 117.3° | 117.8° |
| C17 | C18 | H18 | 121.3° | 121.2° |
| C17 | C16 | C11 | 125.6° | 126.7° |
| N22 | C21 | N20 | 136.9° | 136.0° |
| N22 | C21 | C26 | 106.2° | 106.1° |
| C21 | N22 | C24 | 110.5° | 110.8° |
| C21 | N22 | HN22 | 124.7° | 124.6° |
| N20 | C21 | C26 | 116.8° | 117.8° |
| C21 | N20 | C19 | 124.2° | 122.0° |
| C21 | C26 | C25 | 106.2° | 107.8° |
| N22 | C24 | C25 | 110.4° | 109.6° |
| N22 | C24 | H24 | 124.8° | 125.2° |
| C24 | N22 | HN22 | 124.7° | 124.6° |
| C25 | C24 | H24 | 124.8° | 125.3° |
| C24 | C25 | C26 | 106.6° | 105.7° |
| C24 | C25 | C9 | 126.8° | 128.3° |
| C26 | C25 | C9 | 126.6° | 126.0° |
| C2 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C2 | C3 | 125.2° | 119.9° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C25 | C9 | N10 | 123.1° | 127.3° |
| C9 | N10 | C11 | 137.3° | 133.1° |
| N10 | C11 | C16 | 129.2° | 130.4° |
| N10 | C11 | C12 | 113.5° | 111.0° |
| C16 | C11 | C12 | 117.2° | 118.6° |
| C11 | C12 | H12 | 119.1° | 119.9° |
| C19 | C18 | H18 | 121.4° | 121.1° |
| C18 | C19 | N20 | 122.0° | 122.9° |
| C18 | C19 | H19 | 119.0° | 118.6° |
| N20 | C19 | H19 | 119.0° | 118.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C9 | 175.3° | 179.8° |
| C3 | C4 | C5 | C6 | 2.7° | 0.3° |
| C4 | C3 | C2 | C8 | 0.7° | 0.5° |
| C4 | C3 | C2 | O1 | 178.2° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.5° |
| C4 | C5 | C9 | C6 | 172.0° | 179.9° |
| C4 | C5 | C6 | C8 | 3.1° | 0.1° |
| C4 | C5 | C6 | CL7 | 178.4° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.5° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C4 | C5 | C9 | C25 | 69.4° | 114.1° |
| C4 | C5 | C9 | N10 | 112.0° | 65.9° |
| H4 | C4 | C5 | C9 | 4.7° | 0.1° |
| H4 | C4 | C5 | C6 | 177.3° | 180.0° |
| H4 | C4 | C3 | C2 | 179.0° | 179.8° |
| H4 | C4 | C3 | H3 | 1.0° | 0.3° |
| C9 | C5 | C6 | C8 | 175.8° | 180.0° |
| C9 | C5 | C6 | CL7 | 5.8° | 0.0° |
| C5 | C9 | C25 | C24 | 2.8° | 0.1° |
| C5 | C9 | C25 | C26 | 174.1° | 180.0° |
| C5 | C9 | C25 | N10 | 178.5° | 180.0° |
| C5 | C9 | N10 | C11 | 178.4° | 180.0° |
| C5 | C6 | C8 | CL7 | 178.5° | 179.9° |
| C5 | C6 | C8 | C2 | 1.5° | 0.1° |
| C5 | C6 | C8 | H8 | 178.5° | 180.0° |
| C6 | C5 | C9 | C25 | 118.7° | 66.0° |
| C6 | C5 | C9 | N10 | 59.9° | 114.0° |
| C6 | C8 | C2 | H8 | 180.0° | 179.9° |
| C6 | C8 | C2 | O1 | 178.2° | 180.0° |
| C6 | C8 | C2 | C3 | 0.5° | 0.3° |
| CL7 | C6 | C8 | C2 | 180.0° | 180.0° |
| CL7 | C6 | C8 | H8 | 0.0° | 0.0° |
| C8 | C2 | O1 | C3 | 177.5° | 179.7° |
| C8 | C2 | O1 | HO1 | 180.0° | 89.9° |
| C8 | C2 | C3 | H3 | 179.3° | 180.0° |
| H8 | C8 | C2 | O1 | 1.8° | 0.1° |
| H8 | C8 | C2 | C3 | 179.5° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.3° | 0.2° |
| C13 | C12 | C11 | N10 | 178.7° | 179.9° |
| C13 | C12 | C11 | C16 | 2.6° | 0.6° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 178.7° | 179.7° |
| C13 | C14 | C15 | C16 | 3.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 176.7° | 180.0° |
| C14 | C13 | C12 | C11 | 1.7° | 0.0° |
| C14 | C13 | C12 | H12 | 178.3° | 180.0° |
| H13 | C13 | C14 | C15 | 178.7° | 180.0° |
| H13 | C13 | C12 | C11 | 178.3° | 179.7° |
| H13 | C13 | C12 | H12 | 1.7° | 0.3° |
| H13 | C13 | C14 | H14 | 1.4° | 0.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C26 | 174.3° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | C17 | C11 | 177.0° | 179.9° |
| C15 | C16 | C11 | N10 | 176.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.6° | 0.8° |
| C16 | C15 | C14 | H14 | 176.6° | 180.0° |
| C14 | C15 | C16 | C17 | 174.8° | 179.4° |
| C14 | C15 | C16 | C11 | 2.4° | 0.5° |
| H15 | C15 | C16 | C17 | 5.2° | 0.6° |
| H15 | C15 | C16 | C11 | 177.6° | 179.5° |
| H15 | C15 | C14 | H14 | 3.4° | 0.0° |
| C26 | C17 | C18 | C16 | 175.1° | 180.0° |
| C17 | C26 | C21 | N22 | 178.2° | 179.9° |
| C17 | C26 | C21 | N20 | 1.0° | 0.0° |
| C17 | C26 | C21 | C25 | 176.8° | 180.0° |
| C17 | C26 | C25 | C24 | 177.0° | 180.0° |
| C17 | C26 | C25 | C9 | 0.4° | 0.0° |
| C26 | C17 | C16 | C11 | 2.7° | 0.0° |
| C26 | C17 | C18 | C19 | 2.2° | 0.0° |
| C26 | C17 | C18 | H18 | 177.8° | 180.0° |
| C18 | C17 | C26 | C21 | 1.7° | 0.0° |
| C18 | C17 | C26 | C25 | 177.5° | 180.0° |
| C18 | C17 | C16 | C11 | 177.5° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 2.3° | 0.0° |
| C17 | C18 | C19 | H19 | 177.7° | 179.9° |
| C16 | C17 | C26 | C21 | 176.3° | 180.0° |
| C16 | C17 | C26 | C25 | 7.9° | 0.0° |
| C17 | C16 | C11 | N10 | 7.1° | 0.0° |
| C17 | C16 | C11 | C12 | 177.4° | 179.1° |
| C16 | C17 | C18 | C19 | 177.3° | 180.0° |
| C16 | C17 | C18 | H18 | 2.7° | 0.0° |
| N22 | C21 | N20 | C26 | 178.9° | 179.9° |
| C21 | N22 | C24 | HN22 | 180.0° | 180.0° |
| C21 | N22 | C24 | C25 | 1.3° | 0.1° |
| C21 | N22 | C24 | H24 | 178.7° | 179.9° |
| N22 | C21 | C26 | C25 | 1.5° | 0.1° |
| N22 | C21 | N20 | C19 | 177.9° | 179.9° |
| N20 | C21 | N22 | C24 | 177.2° | 179.9° |
| N20 | C21 | C26 | C25 | 177.8° | 179.9° |
| C21 | N20 | C19 | C18 | 1.7° | 0.1° |
| C21 | N20 | C19 | H19 | 178.3° | 180.0° |
| N20 | C21 | N22 | HN22 | 2.8° | 0.1° |
| C26 | C21 | N22 | C24 | 1.7° | 0.1° |
| C21 | C26 | C25 | C24 | 0.7° | 0.1° |
| C21 | C26 | C25 | C9 | 176.7° | 180.0° |
| C26 | C21 | N20 | C19 | 1.0° | 0.1° |
| C26 | C21 | N22 | HN22 | 178.3° | 179.9° |
| N22 | C24 | C25 | H24 | 180.0° | 180.0° |
| N22 | C24 | C25 | C26 | 0.4° | 0.0° |
| N22 | C24 | C25 | C9 | 177.7° | 179.9° |
| C24 | C25 | C26 | C9 | 177.4° | 179.9° |
| C24 | C25 | C9 | N10 | 175.7° | 179.9° |
| C25 | C24 | N22 | HN22 | 178.7° | 179.9° |
| H24 | C24 | C25 | C26 | 179.7° | 180.0° |
| H24 | C24 | C25 | C9 | 2.3° | 0.0° |
| H24 | C24 | N22 | HN22 | 1.3° | 0.1° |
| C26 | C25 | C9 | N10 | 7.5° | 0.0° |
| O1 | C2 | C3 | H3 | 1.8° | 0.3° |
| HO1 | O1 | C2 | C3 | 2.5° | 89.7° |
| C25 | C9 | N10 | C11 | 3.1° | 0.0° |
| C9 | N10 | C11 | C16 | 7.4° | 0.0° |
| C9 | N10 | C11 | C12 | 177.0° | 179.2° |
| N10 | C11 | C16 | C12 | 175.4° | 179.2° |
| N10 | C11 | C12 | H12 | 1.2° | 0.1° |
| C16 | C11 | C12 | H12 | 177.4° | 179.5° |
| C18 | C19 | N20 | H19 | 180.0° | 179.9° |
| H18 | C18 | C19 | N20 | 177.7° | 179.9° |
| H18 | C18 | C19 | H19 | 2.3° | 0.0° |
