KCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| C1 | O3 | doub | 1.22Å | 1.23Å | |
| C1 | C19 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N12 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N21 | sing | 1.37Å | 1.36Å | Aromatic |
| C19 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| N20 | N21 | sing | 1.28Å | 1.37Å | Aromatic |
| N20 | C23 | doub | 1.31Å | 1.33Å | Aromatic |
| N21 | C25 | sing | 1.46Å | 1.46Å | |
| C22 | C23 | sing | 1.40Å | 1.45Å | Aromatic |
| C22 | CL24 | sing | 1.74Å | 1.73Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.59Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| C6 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.08Å | 1.08Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| N2 | H28 | sing | 0.97Å | 1.00Å | |
| N10 | H32 | sing | 0.97Å | 1.00Å | |
| C14 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| C18 | H37 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.08Å | 1.08Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O3 | 123.4° | 120.0° |
| N2 | C1 | C19 | 115.3° | 120.0° |
| C1 | N2 | C4 | 128.3° | 120.0° |
| C1 | N2 | H28 | 115.8° | 120.0° |
| O3 | C1 | C19 | 121.2° | 120.0° |
| C1 | C19 | N21 | 123.6° | 126.9° |
| C1 | C19 | C22 | 129.0° | 126.9° |
| N2 | C4 | C5 | 120.2° | 119.8° |
| N2 | C4 | C7 | 119.6° | 119.8° |
| C4 | N2 | H28 | 115.8° | 120.0° |
| C5 | C4 | C7 | 120.2° | 120.4° |
| C4 | C5 | C6 | 120.9° | 120.4° |
| C4 | C5 | H29 | 119.6° | 119.8° |
| C4 | C7 | C8 | 119.2° | 119.7° |
| C4 | C7 | H31 | 120.4° | 120.2° |
| C5 | C6 | C9 | 118.1° | 119.9° |
| C6 | C5 | H29 | 119.6° | 119.7° |
| C5 | C6 | H30 | 120.9° | 120.1° |
| C6 | C9 | C8 | 121.7° | 120.0° |
| C6 | C9 | N10 | 132.6° | 133.8° |
| C9 | C6 | H30 | 120.9° | 120.0° |
| C7 | C8 | C9 | 119.8° | 119.5° |
| C7 | C8 | N12 | 130.5° | 133.3° |
| C8 | C7 | H31 | 120.4° | 120.1° |
| C9 | C8 | N12 | 109.7° | 107.2° |
| C8 | C9 | N10 | 105.7° | 106.2° |
| C8 | N12 | C11 | 105.2° | 109.7° |
| C9 | N10 | C11 | 106.9° | 107.2° |
| C9 | N10 | H32 | 126.5° | 126.4° |
| N10 | C11 | N12 | 112.5° | 109.8° |
| N10 | C11 | C13 | 123.4° | 125.1° |
| C11 | N10 | H32 | 126.6° | 126.5° |
| N12 | C11 | C13 | 123.9° | 125.1° |
| C11 | C13 | C14 | 119.9° | 120.1° |
| C11 | C13 | C18 | 121.1° | 120.2° |
| C14 | C13 | C18 | 118.7° | 119.7° |
| C13 | C14 | C15 | 120.6° | 119.8° |
| C13 | C14 | H33 | 119.7° | 120.1° |
| C13 | C18 | C17 | 120.3° | 119.9° |
| C13 | C18 | H37 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.2° |
| C14 | C15 | H34 | 119.9° | 119.9° |
| C15 | C14 | H33 | 119.7° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.3° |
| C16 | C15 | H34 | 119.9° | 119.9° |
| C15 | C16 | H35 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.3° | 120.2° |
| C16 | C17 | H36 | 119.9° | 119.9° |
| C17 | C16 | H35 | 120.1° | 119.8° |
| C18 | C17 | H36 | 119.8° | 120.0° |
| C17 | C18 | H37 | 119.9° | 120.1° |
| N21 | C19 | C22 | 107.4° | 106.2° |
| C19 | N21 | N20 | 112.6° | 109.6° |
| C19 | N21 | C25 | 127.5° | 125.2° |
| C19 | C22 | C23 | 103.7° | 105.4° |
| C19 | C22 | CL24 | 124.8° | 127.3° |
| N21 | N20 | C23 | 104.8° | 111.0° |
| N20 | N21 | C25 | 119.9° | 125.2° |
| N20 | C23 | C22 | 111.5° | 107.9° |
| N20 | C23 | H38 | 124.3° | 126.1° |
| N21 | C25 | C26 | 113.2° | 109.5° |
| N21 | C25 | H39 | 108.5° | 109.5° |
| N21 | C25 | H40 | 108.5° | 109.5° |
| C23 | C22 | CL24 | 131.5° | 127.3° |
| C22 | C23 | H38 | 124.2° | 126.1° |
| C25 | C26 | C27 | 113.4° | 109.5° |
| C25 | C26 | H42 | 108.5° | 109.5° |
| C25 | C26 | H41 | 108.4° | 109.5° |
| C26 | C25 | H39 | 108.6° | 109.4° |
| C26 | C25 | H40 | 108.5° | 109.5° |
| C27 | C26 | H42 | 108.5° | 109.4° |
| C27 | C26 | H41 | 108.5° | 109.4° |
| C26 | C27 | H45 | 109.5° | 109.4° |
| C26 | C27 | H43 | 109.5° | 109.4° |
| C26 | C27 | H44 | 109.5° | 109.5° |
| H42 | C26 | H41 | 109.5° | 109.5° |
| H39 | C25 | H40 | 109.5° | 109.4° |
| H45 | C27 | H43 | 109.5° | 109.4° |
| H45 | C27 | H44 | 109.5° | 109.5° |
| H43 | C27 | H44 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O3 | C19 | 176.8° | 180.0° |
| C1 | N2 | C4 | H28 | 180.0° | 180.0° |
| C1 | N2 | C4 | C5 | 159.1° | 32.1° |
| C1 | N2 | C4 | C7 | 21.3° | 147.7° |
| N2 | C1 | C19 | N21 | 154.5° | 5.4° |
| N2 | C1 | C19 | C22 | 26.5° | 174.5° |
| O3 | C1 | N2 | C4 | 7.6° | 3.0° |
| O3 | C1 | C19 | N21 | 28.4° | 174.7° |
| O3 | C1 | C19 | C22 | 150.6° | 5.4° |
| O3 | C1 | N2 | H28 | 172.3° | 177.0° |
| C19 | C1 | N2 | C4 | 175.3° | 176.9° |
| C1 | C19 | N21 | C22 | 179.2° | 179.9° |
| C1 | C19 | N21 | N20 | 178.7° | 179.9° |
| C1 | C19 | N21 | C25 | 0.3° | 0.1° |
| C1 | C19 | C22 | C23 | 178.6° | 179.9° |
| C1 | C19 | C22 | CL24 | 1.7° | 0.2° |
| C19 | C1 | N2 | H28 | 4.7° | 3.1° |
| N2 | C4 | C5 | C7 | 179.7° | 179.8° |
| N2 | C4 | C5 | C6 | 179.2° | 179.7° |
| N2 | C4 | C7 | C8 | 179.8° | 179.7° |
| N2 | C4 | C5 | H29 | 0.8° | 0.3° |
| N2 | C4 | C7 | H31 | 0.3° | 0.2° |
| C4 | C5 | C6 | H29 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 0.6° | 0.1° |
| C5 | C4 | C7 | C8 | 0.1° | 0.0° |
| C4 | C5 | C6 | H30 | 179.4° | 179.9° |
| C5 | C4 | C7 | H31 | 179.9° | 180.0° |
| C5 | C4 | N2 | H28 | 21.0° | 147.9° |
| C7 | C4 | C5 | C6 | 0.5° | 0.1° |
| C4 | C7 | C8 | H31 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 0.4° | 0.0° |
| C4 | C7 | C8 | N12 | 179.5° | 180.0° |
| C7 | C4 | C5 | H29 | 179.5° | 180.0° |
| C7 | C4 | N2 | H28 | 158.7° | 32.4° |
| C5 | C6 | C9 | H30 | 180.0° | 179.9° |
| C5 | C6 | C9 | C8 | 0.2° | 0.0° |
| C5 | C6 | C9 | N10 | 179.8° | 179.9° |
| C6 | C9 | C8 | C7 | 0.3° | 0.0° |
| C6 | C9 | C8 | N10 | 179.7° | 179.9° |
| C6 | C9 | C8 | N12 | 179.5° | 180.0° |
| C6 | C9 | N10 | C11 | 179.5° | 179.9° |
| C9 | C6 | C5 | H29 | 179.4° | 180.0° |
| C6 | C9 | N10 | H32 | 0.5° | 0.1° |
| C7 | C8 | C9 | N12 | 179.2° | 180.0° |
| C7 | C8 | C9 | N10 | 179.4° | 179.9° |
| C7 | C8 | N12 | C11 | 179.7° | 180.0° |
| C8 | C9 | N10 | C11 | 0.9° | 0.1° |
| C9 | C8 | N12 | C11 | 1.2° | 0.0° |
| C8 | C9 | C6 | H30 | 179.8° | 179.9° |
| C9 | C8 | C7 | H31 | 179.6° | 179.9° |
| C8 | C9 | N10 | H32 | 179.1° | 180.0° |
| N12 | C8 | C9 | N10 | 0.2° | 0.1° |
| C8 | N12 | C11 | N10 | 1.8° | 0.1° |
| C8 | N12 | C11 | C13 | 176.6° | 179.9° |
| N12 | C8 | C7 | H31 | 0.5° | 0.1° |
| C9 | N10 | C11 | H32 | 180.0° | 179.9° |
| C9 | N10 | C11 | N12 | 1.7° | 0.1° |
| C9 | N10 | C11 | C13 | 176.6° | 180.0° |
| N10 | C9 | C6 | H30 | 0.2° | 0.0° |
| N10 | C11 | N12 | C13 | 174.9° | 179.8° |
| N10 | C11 | C13 | C14 | 164.6° | 180.0° |
| N10 | C11 | C13 | C18 | 8.6° | 0.2° |
| N12 | C11 | C13 | C14 | 9.8° | 0.2° |
| N12 | C11 | C13 | C18 | 177.1° | 179.6° |
| N12 | C11 | N10 | H32 | 178.3° | 180.0° |
| C11 | C13 | C14 | C18 | 173.3° | 179.8° |
| C11 | C13 | C14 | C15 | 176.0° | 179.7° |
| C11 | C13 | C18 | C17 | 177.3° | 179.7° |
| C13 | C11 | N10 | H32 | 3.4° | 0.2° |
| C11 | C13 | C14 | H33 | 4.0° | 0.3° |
| C11 | C13 | C18 | H37 | 2.7° | 0.2° |
| C13 | C14 | C15 | H33 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 4.0° | 0.0° |
| C13 | C14 | C15 | H34 | 179.4° | 180.0° |
| C14 | C13 | C18 | H37 | 176.0° | 180.0° |
| C18 | C13 | C14 | C15 | 2.7° | 0.0° |
| C13 | C18 | C17 | C16 | 3.4° | 0.0° |
| C13 | C18 | C17 | H37 | 180.0° | 180.0° |
| C13 | C18 | C17 | H36 | 176.7° | 180.0° |
| C18 | C13 | C14 | H33 | 177.4° | 180.0° |
| C14 | C15 | C16 | H34 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H35 | 179.9° | 180.0° |
| C15 | C16 | C17 | H35 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.2° | 0.1° |
| C15 | C16 | C17 | H36 | 178.8° | 179.9° |
| C16 | C15 | C14 | H33 | 179.4° | 180.0° |
| C16 | C17 | C18 | H36 | 180.0° | 180.0° |
| C17 | C16 | C15 | H34 | 179.9° | 180.0° |
| C16 | C17 | C18 | H37 | 176.7° | 179.9° |
| C18 | C17 | C16 | H35 | 178.8° | 180.0° |
| C19 | N21 | N20 | C25 | 178.5° | 180.0° |
| C19 | N21 | N20 | C23 | 0.3° | 0.0° |
| N21 | C19 | C22 | C23 | 0.5° | 0.0° |
| N21 | C19 | C22 | CL24 | 179.1° | 179.7° |
| C19 | N21 | C25 | C26 | 86.7° | 79.1° |
| C19 | N21 | C25 | H39 | 33.8° | 40.9° |
| C19 | N21 | C25 | H40 | 152.7° | 160.9° |
| C22 | C19 | N21 | N20 | 0.6° | 0.0° |
| C19 | C22 | C23 | N20 | 0.4° | 0.0° |
| C22 | C19 | N21 | C25 | 179.0° | 180.0° |
| C19 | C22 | C23 | CL24 | 179.6° | 179.7° |
| C19 | C22 | C23 | H38 | 179.6° | 179.8° |
| N21 | N20 | C23 | C22 | 0.1° | 0.0° |
| N20 | N21 | C25 | C26 | 91.6° | 100.9° |
| N21 | N20 | C23 | H38 | 180.0° | 179.8° |
| N20 | N21 | C25 | H39 | 147.9° | 139.1° |
| N20 | N21 | C25 | H40 | 29.0° | 19.1° |
| C23 | N20 | N21 | C25 | 178.9° | 180.0° |
| N20 | C23 | C22 | H38 | 180.0° | 179.8° |
| N20 | C23 | C22 | CL24 | 179.3° | 179.7° |
| N21 | C25 | C26 | H39 | 120.5° | 120.0° |
| N21 | C25 | C26 | H40 | 120.5° | 120.1° |
| N21 | C25 | C26 | C27 | 55.3° | 180.0° |
| N21 | C25 | C26 | H42 | 65.3° | 60.0° |
| N21 | C25 | C26 | H41 | 175.9° | 60.1° |
| N21 | C25 | H39 | H40 | 118.3° | 120.1° |
| CL24 | C22 | C23 | H38 | 0.7° | 0.0° |
| C25 | C26 | C27 | H42 | 120.6° | 120.0° |
| C25 | C26 | C27 | H41 | 120.6° | 120.0° |
| C25 | C26 | H42 | H41 | 118.2° | 120.1° |
| C26 | C25 | H39 | H40 | 118.3° | 119.9° |
| C25 | C26 | C27 | H45 | 180.0° | 60.0° |
| C25 | C26 | C27 | H43 | 60.0° | 59.9° |
| C25 | C26 | C27 | H44 | 60.0° | 180.0° |
| C27 | C26 | H42 | H41 | 118.2° | 119.9° |
| C27 | C26 | C25 | H39 | 175.8° | 60.0° |
| C27 | C26 | C25 | H40 | 65.3° | 59.9° |
| C26 | C27 | H45 | H43 | 120.0° | 119.9° |
| C26 | C27 | H45 | H44 | 120.0° | 120.0° |
| C26 | C27 | H43 | H44 | 120.0° | 120.0° |
| H29 | C5 | C6 | H30 | 0.6° | 0.1° |
| H34 | C15 | C14 | H33 | 0.6° | 0.0° |
| H34 | C15 | C16 | H35 | 0.1° | 0.1° |
| H36 | C17 | C16 | H35 | 1.2° | 0.0° |
| H36 | C17 | C18 | H37 | 3.3° | 0.1° |
| H42 | C26 | C25 | H39 | 55.2° | 60.0° |
| H42 | C26 | C25 | H40 | 174.2° | 179.9° |
| H42 | C26 | C27 | H45 | 59.4° | 180.0° |
| H42 | C26 | C27 | H43 | 179.4° | 60.0° |
| H42 | C26 | C27 | H44 | 60.6° | 60.0° |
| H41 | C26 | C25 | H39 | 63.6° | 179.9° |
| H41 | C26 | C25 | H40 | 55.3° | 60.0° |
| H41 | C26 | C27 | H45 | 59.4° | 60.1° |
| H41 | C26 | C27 | H43 | 60.6° | 180.0° |
| H41 | C26 | C27 | H44 | 179.4° | 60.0° |
| H45 | C27 | H43 | H44 | 120.0° | 120.1° |
