K78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | O12 | sing | 1.36Å | 1.39Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | BR | sing | 1.89Å | 1.92Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| N14 | H14 | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 107.9° | 109.5° |
| C1 | C2 | C4 | 106.3° | 109.4° |
| C1 | C2 | C5 | 110.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C4 | 104.7° | 109.5° |
| C3 | C2 | C5 | 113.7° | 109.4° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C4 | C2 | C5 | 113.0° | 109.5° |
| C2 | C4 | H41C | 109.5° | 109.5° |
| C2 | C4 | H42C | 109.5° | 109.5° |
| C2 | C4 | H43C | 109.5° | 109.5° |
| C2 | C5 | C6 | 121.4° | 120.0° |
| C2 | C5 | C10 | 122.1° | 119.9° |
| C6 | C5 | C10 | 116.5° | 120.1° |
| C5 | C6 | C7 | 123.4° | 120.1° |
| C5 | C6 | H6 | 118.3° | 119.9° |
| C5 | C10 | C9 | 121.6° | 120.0° |
| C5 | C10 | H10 | 119.2° | 120.0° |
| C6 | C7 | C8 | 117.8° | 119.9° |
| C6 | C7 | C13 | 122.1° | 120.0° |
| C7 | C6 | H6 | 118.3° | 120.0° |
| C8 | C7 | C13 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C7 | C8 | O12 | 120.7° | 120.0° |
| C7 | C13 | N14 | 116.7° | 109.5° |
| C7 | C13 | H131 | 107.6° | 109.5° |
| C7 | C13 | H132 | 107.6° | 109.4° |
| C9 | C8 | O12 | 118.6° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.0° |
| C8 | C9 | BR | 119.2° | 120.1° |
| C8 | O12 | H12 | 109.5° | 113.9° |
| C10 | C9 | BR | 120.8° | 120.0° |
| C9 | C10 | H10 | 119.2° | 120.0° |
| C13 | N14 | C15 | 108.8° | 111.0° |
| N14 | C13 | H131 | 107.6° | 109.5° |
| N14 | C13 | H132 | 107.6° | 109.5° |
| C13 | N14 | H14 | 109.6° | 111.0° |
| N14 | C15 | C16 | 112.5° | 109.5° |
| C15 | N14 | H14 | 109.7° | 111.0° |
| N14 | C15 | H151 | 108.7° | 109.5° |
| N14 | C15 | H152 | 108.7° | 109.4° |
| C15 | C16 | C17 | 112.8° | 109.5° |
| C16 | C15 | H151 | 108.7° | 109.4° |
| C16 | C15 | H152 | 108.7° | 109.5° |
| C15 | C16 | H161 | 108.6° | 109.5° |
| C15 | C16 | H162 | 108.6° | 109.5° |
| C16 | C17 | C18 | 108.4° | 109.5° |
| C17 | C16 | H161 | 108.6° | 109.4° |
| C17 | C16 | H162 | 108.6° | 109.5° |
| C16 | C17 | H171 | 109.7° | 109.4° |
| C16 | C17 | H172 | 109.8° | 109.5° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C17 | C18 | C23 | 120.0° | 120.0° |
| C18 | C17 | H171 | 109.8° | 109.5° |
| C18 | C17 | H172 | 109.7° | 109.5° |
| C19 | C18 | C23 | 120.7° | 120.0° |
| C18 | C19 | C20 | 118.6° | 120.0° |
| C18 | C19 | H19 | 120.7° | 120.0° |
| C18 | C23 | C22 | 118.8° | 120.0° |
| C18 | C23 | H23 | 120.6° | 120.0° |
| C19 | C20 | C21 | 122.0° | 120.0° |
| C20 | C19 | H19 | 120.7° | 120.0° |
| C19 | C20 | H20 | 119.0° | 120.0° |
| C20 | C21 | C22 | 118.1° | 120.0° |
| C21 | C20 | H20 | 119.0° | 119.9° |
| C20 | C21 | H21 | 121.0° | 120.1° |
| C21 | C22 | C23 | 121.7° | 120.0° |
| C22 | C21 | H21 | 120.9° | 119.9° |
| C21 | C22 | H22 | 119.1° | 120.0° |
| C22 | C23 | H23 | 120.6° | 120.0° |
| C23 | C22 | H22 | 119.2° | 120.0° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.4° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.4° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 112.9° | 120.0° |
| C1 | C2 | C3 | C5 | 123.2° | 120.0° |
| C1 | C2 | C4 | C5 | 121.6° | 120.0° |
| C1 | C2 | C5 | C6 | 67.1° | 60.0° |
| C1 | C2 | C5 | C10 | 111.4° | 120.3° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 180.0° | 60.0° |
| C1 | C2 | C3 | H32C | 60.0° | 180.0° |
| C1 | C2 | C3 | H33C | 60.0° | 60.0° |
| C1 | C2 | C4 | H41C | 180.0° | 60.0° |
| C1 | C2 | C4 | H42C | 60.0° | 180.0° |
| C1 | C2 | C4 | H43C | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 124.3° | 120.0° |
| C3 | C2 | C5 | C6 | 54.6° | 60.0° |
| C3 | C2 | C5 | C10 | 127.0° | 119.7° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H41C | 65.9° | 180.0° |
| C3 | C2 | C4 | H42C | 174.1° | 60.0° |
| C3 | C2 | C4 | H43C | 54.0° | 60.0° |
| C4 | C2 | C5 | C6 | 173.8° | 180.0° |
| C4 | C2 | C5 | C10 | 7.7° | 0.3° |
| C4 | C2 | C1 | H11C | 68.1° | 180.0° |
| C4 | C2 | C1 | H12C | 171.9° | 60.0° |
| C4 | C2 | C1 | H13C | 51.9° | 60.0° |
| C4 | C2 | C3 | H31C | 67.1° | 60.0° |
| C4 | C2 | C3 | H32C | 52.9° | 60.0° |
| C4 | C2 | C3 | H33C | 172.9° | 180.0° |
| C2 | C4 | H41C | H42C | 120.0° | 120.0° |
| C2 | C4 | H41C | H43C | 120.0° | 120.1° |
| C2 | C4 | H42C | H43C | 120.0° | 120.0° |
| C2 | C5 | C6 | C10 | 178.5° | 179.8° |
| C2 | C5 | C6 | C7 | 177.2° | 180.0° |
| C2 | C5 | C10 | C9 | 179.0° | 179.7° |
| C5 | C2 | C1 | H11C | 55.0° | 60.0° |
| C5 | C2 | C1 | H12C | 65.0° | 60.0° |
| C5 | C2 | C1 | H13C | 175.0° | 180.0° |
| C5 | C2 | C3 | H31C | 56.8° | 180.0° |
| C5 | C2 | C3 | H32C | 176.8° | 60.0° |
| C5 | C2 | C3 | H33C | 63.2° | 60.0° |
| C5 | C2 | C4 | H41C | 58.4° | 60.0° |
| C5 | C2 | C4 | H42C | 61.6° | 60.0° |
| C5 | C2 | C4 | H43C | 178.3° | 179.9° |
| C2 | C5 | C6 | H6 | 2.8° | 0.1° |
| C2 | C5 | C10 | H10 | 1.0° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C5 | C6 | C7 | C13 | 179.3° | 180.0° |
| C6 | C5 | C10 | C9 | 0.4° | 0.5° |
| C6 | C5 | C10 | H10 | 179.6° | 179.7° |
| C10 | C5 | C6 | C7 | 1.3° | 0.2° |
| C5 | C10 | C9 | C8 | 2.4° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C10 | C9 | BR | 178.7° | 179.7° |
| C10 | C5 | C6 | H6 | 178.7° | 179.8° |
| C6 | C7 | C8 | C13 | 178.4° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C6 | C7 | C8 | O12 | 179.4° | 180.0° |
| C6 | C7 | C13 | N14 | 1.1° | 105.0° |
| C6 | C7 | C13 | H131 | 120.0° | 135.0° |
| C6 | C7 | C13 | H132 | 122.1° | 15.0° |
| C7 | C8 | C9 | O12 | 178.4° | 179.9° |
| C7 | C8 | C9 | C10 | 2.7° | 0.3° |
| C7 | C8 | C9 | BR | 178.4° | 179.9° |
| C8 | C7 | C13 | N14 | 177.2° | 75.0° |
| C8 | C7 | C6 | H6 | 179.0° | 179.9° |
| C8 | C7 | C13 | H131 | 61.7° | 45.0° |
| C8 | C7 | C13 | H132 | 56.2° | 165.0° |
| C7 | C8 | O12 | H12 | 180.0° | 90.0° |
| C13 | C7 | C8 | C9 | 177.3° | 180.0° |
| C13 | C7 | C8 | O12 | 1.1° | 0.0° |
| C7 | C13 | N14 | H131 | 121.1° | 120.0° |
| C7 | C13 | N14 | H132 | 121.0° | 120.0° |
| C7 | C13 | N14 | C15 | 175.5° | 180.0° |
| C13 | C7 | C6 | H6 | 0.6° | 0.1° |
| C7 | C13 | H131 | H132 | 116.7° | 119.9° |
| C7 | C13 | N14 | H14 | 55.6° | 56.0° |
| C8 | C9 | C10 | BR | 178.8° | 179.8° |
| C8 | C9 | C10 | H10 | 177.6° | 179.7° |
| C9 | C8 | O12 | H12 | 1.6° | 90.1° |
| O12 | C8 | C9 | C10 | 178.9° | 179.8° |
| O12 | C8 | C9 | BR | 0.0° | 0.0° |
| BR | C9 | C10 | H10 | 1.3° | 0.1° |
| C13 | N14 | C15 | H14 | 119.9° | 124.0° |
| C13 | N14 | C15 | C16 | 165.0° | 180.0° |
| N14 | C13 | H131 | H132 | 116.7° | 120.0° |
| C13 | N14 | C15 | H151 | 44.5° | 60.0° |
| C13 | N14 | C15 | H152 | 74.5° | 60.0° |
| N14 | C15 | C16 | H151 | 120.4° | 120.1° |
| N14 | C15 | C16 | H152 | 120.5° | 120.0° |
| N14 | C15 | C16 | C17 | 158.7° | 179.9° |
| C15 | N14 | C13 | H131 | 63.4° | 60.0° |
| C15 | N14 | C13 | H132 | 54.5° | 60.0° |
| N14 | C15 | H151 | H152 | 118.6° | 120.0° |
| N14 | C15 | C16 | H161 | 80.8° | 60.0° |
| N14 | C15 | C16 | H162 | 38.2° | 60.0° |
| C15 | C16 | C17 | H161 | 120.5° | 120.0° |
| C15 | C16 | C17 | H162 | 120.5° | 120.0° |
| C15 | C16 | C17 | C18 | 60.5° | 180.0° |
| C16 | C15 | N14 | H14 | 75.1° | 56.0° |
| C16 | C15 | H151 | H152 | 118.6° | 120.0° |
| C15 | C16 | H161 | H162 | 118.5° | 120.0° |
| C15 | C16 | C17 | H171 | 179.6° | 60.0° |
| C15 | C16 | C17 | H172 | 59.3° | 60.0° |
| C16 | C17 | C18 | H171 | 119.8° | 120.0° |
| C16 | C17 | C18 | H172 | 119.8° | 120.1° |
| C16 | C17 | C18 | C19 | 73.5° | 89.9° |
| C16 | C17 | C18 | C23 | 105.3° | 90.3° |
| C17 | C16 | C15 | H151 | 38.3° | 60.0° |
| C17 | C16 | C15 | H152 | 80.8° | 60.0° |
| C17 | C16 | H161 | H162 | 118.5° | 120.0° |
| C16 | C17 | H171 | H172 | 120.5° | 120.0° |
| C17 | C18 | C19 | C23 | 178.8° | 179.8° |
| C17 | C18 | C19 | C20 | 178.8° | 180.0° |
| C17 | C18 | C23 | C22 | 179.0° | 179.8° |
| C18 | C17 | C16 | H161 | 60.0° | 60.0° |
| C18 | C17 | C16 | H162 | 179.0° | 59.9° |
| C18 | C17 | H171 | H172 | 120.5° | 120.0° |
| C17 | C18 | C19 | H19 | 1.2° | 0.1° |
| C17 | C18 | C23 | H23 | 1.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C23 | C22 | 0.2° | 0.5° |
| C19 | C18 | C17 | H171 | 46.3° | 30.0° |
| C19 | C18 | C17 | H172 | 166.6° | 150.0° |
| C19 | C18 | C23 | H23 | 179.8° | 179.8° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C23 | C18 | C19 | C20 | 0.0° | 0.2° |
| C18 | C23 | C22 | C21 | 0.4° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C23 | C18 | C17 | H171 | 134.9° | 149.7° |
| C23 | C18 | C17 | H172 | 14.6° | 29.8° |
| C23 | C18 | C19 | H19 | 180.0° | 179.7° |
| C18 | C23 | C22 | H22 | 179.7° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.2° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.7° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.6° | 179.8° |
| C22 | C21 | C20 | H20 | 180.0° | 180.0° |
| C23 | C22 | C21 | H21 | 179.7° | 179.8° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
| H131 | C13 | N14 | H14 | 176.7° | 176.0° |
| H132 | C13 | N14 | H14 | 65.4° | 64.0° |
| H14 | N14 | C15 | H151 | 164.4° | 176.0° |
| H14 | N14 | C15 | H152 | 45.4° | 64.0° |
| H151 | C15 | C16 | H161 | 158.8° | 180.0° |
| H151 | C15 | C16 | H162 | 82.2° | 60.1° |
| H152 | C15 | C16 | H161 | 39.7° | 60.0° |
| H152 | C15 | C16 | H162 | 158.7° | 180.0° |
| H161 | C16 | C17 | H171 | 59.9° | 180.0° |
| H161 | C16 | C17 | H172 | 179.8° | 60.0° |
| H162 | C16 | C17 | H171 | 59.1° | 60.0° |
| H162 | C16 | C17 | H172 | 61.2° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| H23 | C23 | C22 | H22 | 0.3° | 0.1° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | H22 | 0.3° | 0.1° |
