2KC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR27 | C22 | sing | 1.89Å | 1.91Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| O24 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N15 | sing | 1.40Å | 1.40Å | |
| N15 | C10 | sing | 1.38Å | 1.36Å | |
| N9 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N9 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N7 | doub | 1.31Å | 1.34Å | Aromatic |
| C11 | N17 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| N7 | N17 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C16 | C12 | sing | 1.51Å | 1.50Å | |
| N17 | C14 | sing | 1.35Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.43Å | Aromatic |
| N26 | C4 | sing | 1.47Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | C25 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | doub | 1.36Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C3 | H30 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H35 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C8 | H36 | sing | 1.08Å | 1.08Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| N15 | H39 | sing | 0.97Å | 1.00Å | |
| C16 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H42 | sing | 1.08Å | 1.08Å | |
| C21 | H43 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| O24 | H45 | sing | 0.97Å | 0.95Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N26 | H50 | sing | 1.01Å | 1.00Å | |
| N26 | H49 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR27 | C22 | C21 | 119.9° | 120.0° |
| BR27 | C22 | C23 | 118.1° | 120.0° |
| C22 | C21 | C20 | 118.5° | 120.1° |
| C21 | C22 | C23 | 122.0° | 120.1° |
| C22 | C21 | H43 | 120.8° | 120.0° |
| C21 | C20 | O24 | 121.7° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C20 | C21 | H43 | 120.8° | 120.0° |
| C22 | C23 | C18 | 118.9° | 120.1° |
| C22 | C23 | H44 | 120.5° | 120.0° |
| O24 | C20 | C19 | 117.5° | 120.1° |
| C20 | O24 | H45 | 109.5° | 114.0° |
| C20 | C19 | C18 | 119.5° | 119.9° |
| C20 | C19 | H42 | 120.2° | 120.0° |
| C23 | C18 | C19 | 120.4° | 119.9° |
| C23 | C18 | N15 | 119.6° | 120.1° |
| C18 | C23 | H44 | 120.5° | 120.0° |
| C19 | C18 | N15 | 120.0° | 120.0° |
| C18 | C19 | H42 | 120.3° | 120.1° |
| C18 | N15 | C10 | 126.4° | 120.0° |
| C18 | N15 | H39 | 116.8° | 120.0° |
| N15 | C10 | N9 | 117.5° | 120.4° |
| N15 | C10 | C11 | 119.6° | 120.5° |
| C10 | N15 | H39 | 116.8° | 120.0° |
| C10 | N9 | C8 | 117.3° | 121.6° |
| N9 | C10 | C11 | 122.9° | 119.1° |
| N9 | C8 | N7 | 127.5° | 122.3° |
| N9 | C8 | H36 | 116.3° | 118.9° |
| C10 | C11 | N17 | 114.2° | 118.6° |
| C10 | C11 | C12 | 138.3° | 133.8° |
| C8 | N7 | N17 | 114.2° | 120.1° |
| N7 | C8 | H36 | 116.2° | 118.8° |
| N17 | C11 | C12 | 107.5° | 107.6° |
| C11 | N17 | N7 | 123.8° | 118.3° |
| C11 | N17 | C14 | 108.2° | 108.5° |
| C11 | C12 | C16 | 129.0° | 126.6° |
| C11 | C12 | C13 | 107.6° | 106.8° |
| N7 | N17 | C14 | 127.9° | 133.2° |
| C6 | C5 | C4 | 112.3° | 109.3° |
| C5 | C6 | N1 | 111.1° | 109.5° |
| C6 | C5 | H32 | 108.8° | 109.5° |
| C6 | C5 | H33 | 108.7° | 109.5° |
| C5 | C6 | H35 | 109.1° | 109.5° |
| C5 | C6 | H34 | 109.1° | 109.5° |
| C5 | C4 | N26 | 108.0° | 109.6° |
| C5 | C4 | C3 | 107.8° | 109.2° |
| C5 | C4 | C25 | 112.0° | 109.5° |
| C4 | C5 | H32 | 108.7° | 109.5° |
| C4 | C5 | H33 | 108.8° | 109.5° |
| C6 | N1 | C16 | 109.7° | 111.0° |
| C6 | N1 | C2 | 108.7° | 111.2° |
| N1 | C6 | H35 | 109.1° | 109.5° |
| N1 | C6 | H34 | 109.1° | 109.4° |
| C16 | N1 | C2 | 111.1° | 111.0° |
| N1 | C16 | C12 | 114.8° | 109.5° |
| N1 | C16 | H41 | 108.1° | 109.4° |
| N1 | C16 | H40 | 108.1° | 109.5° |
| N1 | C2 | C3 | 111.3° | 109.5° |
| N1 | C2 | H28 | 109.0° | 109.5° |
| N1 | C2 | H29 | 109.0° | 109.5° |
| C16 | C12 | C13 | 123.3° | 126.6° |
| C12 | C16 | H41 | 108.1° | 109.5° |
| C12 | C16 | H40 | 108.2° | 109.4° |
| N17 | C14 | C13 | 106.9° | 109.1° |
| N17 | C14 | H38 | 126.6° | 125.4° |
| C12 | C13 | C14 | 109.8° | 107.9° |
| C12 | C13 | H37 | 125.1° | 126.0° |
| N26 | C4 | C3 | 110.9° | 109.5° |
| N26 | C4 | C25 | 107.9° | 109.5° |
| C4 | N26 | H50 | 109.5° | 111.0° |
| C4 | N26 | H49 | 109.5° | 111.0° |
| C3 | C4 | C25 | 110.2° | 109.5° |
| C4 | C3 | C2 | 111.5° | 109.2° |
| C4 | C3 | H30 | 109.0° | 109.5° |
| C4 | C3 | H31 | 108.9° | 109.5° |
| C4 | C25 | H46 | 109.5° | 109.5° |
| C4 | C25 | H48 | 109.5° | 109.5° |
| C4 | C25 | H47 | 109.4° | 109.5° |
| C14 | C13 | H37 | 125.1° | 126.1° |
| C13 | C14 | H38 | 126.5° | 125.4° |
| C3 | C2 | H28 | 109.0° | 109.4° |
| C3 | C2 | H29 | 109.0° | 109.4° |
| C2 | C3 | H30 | 108.9° | 109.5° |
| C2 | C3 | H31 | 109.0° | 109.5° |
| H28 | C2 | H29 | 109.5° | 109.4° |
| H30 | C3 | H31 | 109.5° | 109.6° |
| H32 | C5 | H33 | 109.5° | 109.5° |
| H35 | C6 | H34 | 109.4° | 109.5° |
| H41 | C16 | H40 | 109.4° | 109.5° |
| H46 | C25 | H48 | 109.5° | 109.5° |
| H46 | C25 | H47 | 109.5° | 109.5° |
| H48 | C25 | H47 | 109.5° | 109.4° |
| H50 | N26 | H49 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR27 | C22 | C21 | C23 | 178.4° | 179.7° |
| BR27 | C22 | C21 | C20 | 177.5° | 179.9° |
| BR27 | C22 | C23 | C18 | 179.7° | 179.7° |
| BR27 | C22 | C21 | H43 | 2.5° | 0.3° |
| BR27 | C22 | C23 | H44 | 0.3° | 0.2° |
| C22 | C21 | C20 | H43 | 180.0° | 179.7° |
| C22 | C21 | C20 | O24 | 174.6° | 180.0° |
| C22 | C21 | C20 | C19 | 1.9° | 0.1° |
| C21 | C22 | C23 | C18 | 1.3° | 0.5° |
| C21 | C22 | C23 | H44 | 178.8° | 179.9° |
| C20 | C21 | C22 | C23 | 0.9° | 0.3° |
| C21 | C20 | O24 | C19 | 176.6° | 179.9° |
| C21 | C20 | C19 | C18 | 0.6° | 0.1° |
| C21 | C20 | C19 | H42 | 179.4° | 180.0° |
| C21 | C20 | O24 | H45 | 180.0° | 90.0° |
| C22 | C23 | C18 | H44 | 180.0° | 179.5° |
| C22 | C23 | C18 | C19 | 2.5° | 0.5° |
| C22 | C23 | C18 | N15 | 176.3° | 179.7° |
| C23 | C22 | C21 | H43 | 179.1° | 180.0° |
| O24 | C20 | C19 | C18 | 176.0° | 180.0° |
| O24 | C20 | C19 | H42 | 4.0° | 0.1° |
| O24 | C20 | C21 | H43 | 5.4° | 0.3° |
| C20 | C19 | C18 | C23 | 1.6° | 0.3° |
| C20 | C19 | C18 | H42 | 180.0° | 179.9° |
| C20 | C19 | C18 | N15 | 177.2° | 180.0° |
| C19 | C20 | C21 | H43 | 178.1° | 179.8° |
| C19 | C20 | O24 | H45 | 3.4° | 89.9° |
| C23 | C18 | C19 | N15 | 178.8° | 179.7° |
| C23 | C18 | N15 | C10 | 39.5° | 143.1° |
| C23 | C18 | N15 | H39 | 140.4° | 36.9° |
| C23 | C18 | C19 | H42 | 178.4° | 179.8° |
| C19 | C18 | N15 | C10 | 139.3° | 37.2° |
| C19 | C18 | N15 | H39 | 40.7° | 142.8° |
| C19 | C18 | C23 | H44 | 177.5° | 180.0° |
| C18 | N15 | C10 | H39 | 180.0° | 180.0° |
| C18 | N15 | C10 | N9 | 17.1° | 5.5° |
| C18 | N15 | C10 | C11 | 165.4° | 174.4° |
| N15 | C18 | C19 | H42 | 2.8° | 0.1° |
| N15 | C18 | C23 | H44 | 3.7° | 0.2° |
| N15 | C10 | N9 | C11 | 177.4° | 180.0° |
| N15 | C10 | N9 | C8 | 176.6° | 180.0° |
| N15 | C10 | C11 | N17 | 176.8° | 180.0° |
| N15 | C10 | C11 | C12 | 2.7° | 0.1° |
| C10 | N9 | C8 | N7 | 0.8° | 0.0° |
| N9 | C10 | C11 | N17 | 0.5° | 0.0° |
| N9 | C10 | C11 | C12 | 179.9° | 179.9° |
| C10 | N9 | C8 | H36 | 179.3° | 179.9° |
| N9 | C10 | N15 | H39 | 162.9° | 174.5° |
| C8 | N9 | C10 | C11 | 0.8° | 0.0° |
| N9 | C8 | N7 | H36 | 180.0° | 179.9° |
| N9 | C8 | N7 | N17 | 0.4° | 0.0° |
| C10 | C11 | N17 | C12 | 179.7° | 179.9° |
| C10 | C11 | N17 | N7 | 0.2° | 0.0° |
| C10 | C11 | C12 | C16 | 4.8° | 0.1° |
| C10 | C11 | N17 | C14 | 178.7° | 179.9° |
| C10 | C11 | C12 | C13 | 178.9° | 179.9° |
| C11 | C10 | N15 | H39 | 14.6° | 5.6° |
| C8 | N7 | N17 | C11 | 0.1° | 0.0° |
| C8 | N7 | N17 | C14 | 178.6° | 180.0° |
| C11 | N17 | N7 | C14 | 178.7° | 180.0° |
| N17 | C11 | C12 | C16 | 175.6° | 180.0° |
| N17 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | N17 | C14 | C13 | 0.8° | 0.0° |
| C11 | N17 | C14 | H38 | 179.2° | 180.0° |
| C12 | C11 | N17 | N7 | 179.8° | 179.9° |
| C11 | C12 | C16 | N1 | 51.7° | 80.0° |
| C11 | C12 | C16 | C13 | 175.7° | 179.9° |
| C12 | C11 | N17 | C14 | 0.9° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H37 | 179.8° | 180.0° |
| C11 | C12 | C16 | H41 | 172.5° | 40.0° |
| C11 | C12 | C16 | H40 | 69.1° | 160.0° |
| N7 | N17 | C14 | C13 | 179.7° | 179.9° |
| N17 | N7 | C8 | H36 | 179.6° | 179.9° |
| N7 | N17 | C14 | H38 | 0.3° | 0.1° |
| C6 | C5 | C4 | H32 | 120.4° | 119.9° |
| C6 | C5 | C4 | H33 | 120.4° | 120.0° |
| C5 | C6 | N1 | H35 | 120.3° | 120.0° |
| C5 | C6 | N1 | H34 | 120.2° | 120.0° |
| C5 | C6 | N1 | C16 | 177.8° | 174.2° |
| C5 | C6 | N1 | C2 | 60.5° | 61.7° |
| C6 | C5 | C4 | N26 | 172.5° | 177.6° |
| C6 | C5 | C4 | C3 | 52.6° | 57.7° |
| C6 | C5 | C4 | C25 | 68.8° | 62.2° |
| C6 | C5 | H32 | H33 | 118.7° | 120.1° |
| C5 | C6 | H35 | H34 | 119.3° | 120.0° |
| C4 | C5 | C6 | N1 | 58.0° | 59.2° |
| C5 | C4 | N26 | C3 | 117.9° | 119.7° |
| C5 | C4 | N26 | C25 | 121.3° | 120.2° |
| C5 | C4 | C3 | C25 | 122.5° | 119.9° |
| C5 | C4 | C3 | C2 | 52.8° | 57.6° |
| C5 | C4 | C3 | H30 | 67.5° | 177.6° |
| C5 | C4 | C3 | H31 | 173.1° | 62.3° |
| C4 | C5 | H32 | H33 | 118.7° | 120.1° |
| C4 | C5 | C6 | H35 | 62.3° | 179.2° |
| C4 | C5 | C6 | H34 | 178.2° | 60.8° |
| C5 | C4 | C25 | H46 | 180.0° | 179.7° |
| C5 | C4 | C25 | H48 | 60.0° | 60.3° |
| C5 | C4 | C25 | H47 | 60.0° | 59.7° |
| C5 | C4 | N26 | H50 | 180.0° | 60.3° |
| C5 | C4 | N26 | H49 | 60.0° | 175.8° |
| C6 | N1 | C16 | C2 | 120.2° | 124.2° |
| C6 | N1 | C16 | C12 | 177.4° | 65.8° |
| C6 | N1 | C2 | C3 | 61.4° | 61.8° |
| C6 | N1 | C2 | H28 | 58.8° | 58.2° |
| C6 | N1 | C2 | H29 | 178.3° | 178.2° |
| N1 | C6 | C5 | H32 | 62.4° | 179.1° |
| N1 | C6 | C5 | H33 | 178.4° | 60.8° |
| N1 | C6 | H35 | H34 | 119.3° | 120.0° |
| C6 | N1 | C16 | H41 | 56.7° | 174.2° |
| C6 | N1 | C16 | H40 | 61.7° | 54.2° |
| N1 | C16 | C12 | H41 | 120.8° | 120.0° |
| N1 | C16 | C12 | H40 | 120.8° | 120.0° |
| N1 | C16 | C12 | C13 | 132.5° | 100.0° |
| C16 | N1 | C2 | C3 | 177.7° | 174.2° |
| C16 | N1 | C2 | H28 | 62.0° | 65.8° |
| C16 | N1 | C2 | H29 | 57.5° | 54.1° |
| C16 | N1 | C6 | H35 | 61.9° | 54.2° |
| C16 | N1 | C6 | H34 | 57.6° | 65.8° |
| N1 | C16 | H41 | H40 | 117.6° | 120.0° |
| C2 | N1 | C16 | C12 | 57.3° | 170.0° |
| N1 | C2 | C3 | C4 | 59.3° | 59.2° |
| N1 | C2 | C3 | H28 | 120.3° | 120.0° |
| N1 | C2 | C3 | H29 | 120.3° | 120.0° |
| N1 | C2 | H28 | H29 | 119.2° | 120.0° |
| N1 | C2 | C3 | H30 | 61.0° | 179.1° |
| N1 | C2 | C3 | H31 | 179.6° | 60.8° |
| C2 | N1 | C6 | H35 | 59.7° | 178.3° |
| C2 | N1 | C6 | H34 | 179.2° | 58.3° |
| C2 | N1 | C16 | H41 | 63.5° | 50.0° |
| C2 | N1 | C16 | H40 | 178.1° | 70.0° |
| C16 | C12 | C13 | C14 | 176.4° | 180.0° |
| C16 | C12 | C13 | H37 | 3.6° | 0.0° |
| C12 | C16 | H41 | H40 | 117.6° | 120.0° |
| N17 | C14 | C13 | C12 | 0.4° | 0.0° |
| N17 | C14 | C13 | H38 | 180.0° | 180.0° |
| N17 | C14 | C13 | H37 | 179.6° | 180.0° |
| C12 | C13 | C14 | H37 | 180.0° | 180.0° |
| C12 | C13 | C14 | H38 | 179.6° | 180.0° |
| C13 | C12 | C16 | H41 | 11.7° | 140.0° |
| C13 | C12 | C16 | H40 | 106.7° | 20.0° |
| N26 | C4 | C3 | C25 | 119.5° | 120.1° |
| N26 | C4 | C3 | C2 | 170.9° | 177.6° |
| N26 | C4 | C3 | H30 | 50.6° | 62.4° |
| N26 | C4 | C3 | H31 | 68.8° | 57.7° |
| N26 | C4 | C5 | H32 | 52.1° | 62.5° |
| N26 | C4 | C5 | H33 | 67.1° | 57.6° |
| N26 | C4 | C25 | H46 | 61.3° | 60.1° |
| N26 | C4 | C25 | H48 | 58.7° | 59.9° |
| N26 | C4 | C25 | H47 | 178.7° | 179.9° |
| C4 | N26 | H50 | H49 | 120.0° | 124.0° |
| C4 | C3 | C2 | H30 | 120.3° | 119.9° |
| C4 | C3 | C2 | H31 | 120.3° | 119.9° |
| C4 | C3 | C2 | H28 | 61.0° | 60.9° |
| C4 | C3 | C2 | H29 | 179.5° | 179.2° |
| C4 | C3 | H30 | H31 | 119.1° | 120.1° |
| C3 | C4 | C5 | H32 | 67.8° | 177.6° |
| C3 | C4 | C5 | H33 | 173.0° | 62.3° |
| C3 | C4 | C25 | H46 | 60.0° | 59.9° |
| C3 | C4 | C25 | H48 | 180.0° | 180.0° |
| C3 | C4 | C25 | H47 | 60.0° | 60.0° |
| C3 | C4 | N26 | H50 | 62.1° | 180.0° |
| C3 | C4 | N26 | H49 | 57.9° | 56.0° |
| C25 | C4 | C3 | C2 | 69.7° | 62.3° |
| C25 | C4 | C3 | H30 | 170.0° | 57.6° |
| C25 | C4 | C3 | H31 | 50.6° | 177.8° |
| C25 | C4 | C5 | H32 | 170.8° | 57.7° |
| C25 | C4 | C5 | H33 | 51.6° | 177.8° |
| C4 | C25 | H46 | H48 | 120.0° | 120.0° |
| C4 | C25 | H46 | H47 | 120.0° | 120.0° |
| C4 | C25 | H48 | H47 | 120.0° | 120.0° |
| C25 | C4 | N26 | H50 | 58.7° | 59.9° |
| C25 | C4 | N26 | H49 | 178.7° | 64.0° |
| C3 | C2 | H28 | H29 | 119.2° | 119.9° |
| C2 | C3 | H30 | H31 | 119.1° | 120.1° |
| H28 | C2 | C3 | H30 | 178.7° | 59.0° |
| H28 | C2 | C3 | H31 | 59.3° | 179.2° |
| H29 | C2 | C3 | H30 | 59.2° | 60.9° |
| H29 | C2 | C3 | H31 | 60.2° | 59.3° |
| H32 | C5 | C6 | H35 | 177.3° | 60.9° |
| H32 | C5 | C6 | H34 | 57.8° | 59.1° |
| H33 | C5 | C6 | H35 | 58.1° | 59.2° |
| H33 | C5 | C6 | H34 | 61.4° | 179.2° |
| H37 | C13 | C14 | H38 | 0.4° | 0.0° |
| H46 | C25 | H48 | H47 | 120.0° | 120.0° |
