2KX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.36Å | 1.46Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.46Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.45Å | Aromatic |
| C25 | C26 | doub | 1.36Å | 1.46Å | Aromatic |
| C22 | N21 | doub | 1.34Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.42Å | 1.50Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| N21 | C20 | sing | 1.31Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C26 | C27 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| C13 | C14 | sing | 1.55Å | 1.56Å | |
| C27 | C28 | doub | 1.41Å | 1.46Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C29 | doub | 1.40Å | 1.46Å | Aromatic |
| C12 | C11 | sing | 1.54Å | 1.51Å | |
| C14 | C10 | sing | 1.55Å | 1.56Å | |
| C28 | C29 | sing | 1.37Å | 1.47Å | Aromatic |
| C29 | O1 | sing | 1.36Å | 1.39Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C10 | O9 | sing | 1.45Å | 1.47Å | |
| O38 | C8 | doub | 1.21Å | 1.23Å | |
| O9 | C8 | sing | 1.35Å | 1.38Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C8 | OXT | sing | 1.34Å | 127.63Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 120.1° | 121.1° |
| C24 | C23 | C22 | 121.3° | 119.7° |
| C24 | C23 | H23 | 119.4° | 120.2° |
| C23 | C24 | H24 | 119.9° | 119.4° |
| C24 | C25 | C26 | 120.1° | 120.9° |
| C25 | C24 | H24 | 119.9° | 119.5° |
| C24 | C25 | H25 | 120.0° | 119.6° |
| C23 | C22 | N21 | 120.4° | 121.0° |
| C23 | C22 | C27 | 118.6° | 119.1° |
| C22 | C23 | H23 | 119.3° | 120.1° |
| C25 | C26 | C27 | 120.0° | 119.6° |
| C26 | C25 | H25 | 119.9° | 119.6° |
| C25 | C26 | H26 | 120.0° | 120.2° |
| N21 | C22 | C27 | 121.0° | 119.9° |
| C22 | N21 | C20 | 120.8° | 121.4° |
| C22 | C27 | C26 | 119.8° | 119.6° |
| C22 | C27 | C28 | 117.1° | 119.0° |
| C18 | C17 | C16 | 112.8° | 109.4° |
| C17 | C18 | C19 | 113.9° | 109.4° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C18 | C17 | H172 | 108.7° | 109.5° |
| C17 | C18 | H182 | 108.3° | 109.5° |
| C17 | C18 | H181 | 108.4° | 109.5° |
| C17 | C16 | C15 | 111.7° | 109.4° |
| C17 | C16 | H162 | 108.9° | 109.5° |
| C17 | C16 | H161 | 108.9° | 109.5° |
| C16 | C17 | H171 | 108.6° | 109.5° |
| C16 | C17 | H172 | 108.6° | 109.5° |
| N21 | C20 | C19 | 114.3° | 119.1° |
| N21 | C20 | C29 | 122.7° | 121.7° |
| C18 | C19 | C20 | 110.0° | 109.5° |
| C19 | C18 | H182 | 108.4° | 109.5° |
| C19 | C18 | H181 | 108.3° | 109.5° |
| C18 | C19 | H191 | 109.3° | 109.5° |
| C18 | C19 | H192 | 109.3° | 109.5° |
| C16 | C15 | C14 | 114.0° | 109.4° |
| C16 | C15 | H151 | 108.3° | 109.5° |
| C16 | C15 | H152 | 108.3° | 109.4° |
| C15 | C16 | H162 | 108.9° | 109.5° |
| C15 | C16 | H161 | 108.9° | 109.5° |
| C15 | C14 | C13 | 109.8° | 110.7° |
| C15 | C14 | C10 | 114.2° | 110.7° |
| C15 | C14 | H14 | 109.3° | 110.9° |
| C14 | C15 | H151 | 108.3° | 109.5° |
| C14 | C15 | H152 | 108.3° | 109.4° |
| C26 | C27 | C28 | 123.1° | 121.3° |
| C27 | C26 | H26 | 120.0° | 120.2° |
| C12 | C13 | C14 | 105.4° | 104.2° |
| C13 | C12 | C11 | 103.1° | 106.6° |
| C13 | C12 | H122 | 111.1° | 110.1° |
| C13 | C12 | H121 | 111.0° | 110.1° |
| C12 | C13 | H132 | 110.5° | 110.4° |
| C12 | C13 | H131 | 110.5° | 110.5° |
| C13 | C14 | C10 | 104.8° | 102.8° |
| C14 | C13 | H132 | 110.5° | 110.5° |
| C14 | C13 | H131 | 110.5° | 110.6° |
| C13 | C14 | H14 | 109.3° | 110.8° |
| C27 | C28 | C29 | 121.7° | 118.2° |
| C27 | C28 | H28 | 119.1° | 120.9° |
| C19 | C20 | C29 | 122.7° | 119.2° |
| C20 | C19 | H191 | 109.4° | 109.4° |
| C20 | C19 | H192 | 109.3° | 109.5° |
| C20 | C29 | C28 | 116.7° | 119.8° |
| C20 | C29 | O1 | 117.0° | 120.0° |
| C12 | C11 | C10 | 104.0° | 106.6° |
| C12 | C11 | H111 | 110.8° | 110.0° |
| C12 | C11 | H112 | 110.8° | 110.1° |
| C11 | C12 | H122 | 111.0° | 110.0° |
| C11 | C12 | H121 | 111.0° | 110.0° |
| C14 | C10 | C11 | 105.4° | 104.1° |
| C14 | C10 | O9 | 111.7° | 110.5° |
| C14 | C10 | H10 | 110.3° | 110.6° |
| C10 | C14 | H14 | 109.3° | 110.8° |
| C28 | C29 | O1 | 126.3° | 120.1° |
| C29 | C28 | H28 | 119.2° | 120.9° |
| C29 | O1 | H2 | 109.5° | 114.1° |
| C11 | C10 | O9 | 106.7° | 110.5° |
| C11 | C10 | H10 | 110.7° | 110.5° |
| C10 | C11 | H111 | 110.8° | 110.1° |
| C10 | C11 | H112 | 110.8° | 110.0° |
| C10 | O9 | C8 | 119.0° | 117.0° |
| O9 | C10 | H10 | 111.7° | 110.5° |
| O38 | C8 | O9 | 127.1° | 120.0° |
| O38 | C8 | OXT | 62.2° | 120.0° |
| O9 | C8 | OXT | 144.0° | 120.1° |
| H111 | C11 | H112 | 109.5° | 110.0° |
| H122 | C12 | H121 | 109.5° | 110.0° |
| H132 | C13 | H131 | 109.5° | 110.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| C8 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.8° | 0.0° |
| C24 | C23 | C22 | N21 | 179.2° | 180.0° |
| C24 | C23 | C22 | C27 | 0.6° | 0.1° |
| C23 | C24 | C25 | H25 | 179.3° | 180.0° |
| C25 | C24 | C23 | C22 | 1.1° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.0° |
| C25 | C24 | C23 | H23 | 178.9° | 180.0° |
| C24 | C25 | C26 | H26 | 180.0° | 179.9° |
| C23 | C22 | N21 | C27 | 179.8° | 179.9° |
| C23 | C22 | N21 | C20 | 179.6° | 180.0° |
| C23 | C22 | C27 | C26 | 0.1° | 0.1° |
| C23 | C22 | C27 | C28 | 179.8° | 180.0° |
| C22 | C23 | C24 | H24 | 179.0° | 179.9° |
| C25 | C26 | C27 | C22 | 0.4° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 179.5° | 179.9° |
| C26 | C25 | C24 | H24 | 179.3° | 180.0° |
| N21 | C22 | C27 | C26 | 180.0° | 180.0° |
| N21 | C22 | C27 | C28 | 0.0° | 0.1° |
| C22 | N21 | C20 | C19 | 172.9° | 180.0° |
| C22 | N21 | C20 | C29 | 1.6° | 0.3° |
| N21 | C22 | C23 | H23 | 0.8° | 0.1° |
| C27 | C22 | N21 | C20 | 0.6° | 0.1° |
| C22 | C27 | C26 | C28 | 179.9° | 179.9° |
| C22 | C27 | C28 | C29 | 0.3° | 0.2° |
| C27 | C22 | C23 | H23 | 179.4° | 180.0° |
| C22 | C27 | C26 | H26 | 179.6° | 180.0° |
| C22 | C27 | C28 | H28 | 179.7° | 180.0° |
| C18 | C17 | C16 | H171 | 120.5° | 120.0° |
| C18 | C17 | C16 | H172 | 120.5° | 120.0° |
| C17 | C18 | C19 | H182 | 120.6° | 120.0° |
| C17 | C18 | C19 | H181 | 120.6° | 120.0° |
| C18 | C17 | C16 | C15 | 164.2° | 180.0° |
| C17 | C18 | C19 | C20 | 167.7° | 180.0° |
| C18 | C17 | C16 | H162 | 75.5° | 60.0° |
| C18 | C17 | C16 | H161 | 43.8° | 60.0° |
| C18 | C17 | H171 | H172 | 118.5° | 120.0° |
| C17 | C18 | H182 | H181 | 118.0° | 120.0° |
| C17 | C18 | C19 | H191 | 72.2° | 60.0° |
| C17 | C18 | C19 | H192 | 47.6° | 60.0° |
| C16 | C17 | C18 | C19 | 83.7° | 180.0° |
| C17 | C16 | C15 | H162 | 120.3° | 120.0° |
| C17 | C16 | C15 | H161 | 120.3° | 120.0° |
| C17 | C16 | C15 | C14 | 151.0° | 180.0° |
| C17 | C16 | C15 | H151 | 88.3° | 60.0° |
| C17 | C16 | C15 | H152 | 30.4° | 60.1° |
| C17 | C16 | H162 | H161 | 119.0° | 120.0° |
| C16 | C17 | H171 | H172 | 118.5° | 120.0° |
| C16 | C17 | C18 | H182 | 155.6° | 60.0° |
| C16 | C17 | C18 | H181 | 36.9° | 60.0° |
| N21 | C20 | C19 | C18 | 70.1° | 89.7° |
| N21 | C20 | C19 | C29 | 174.5° | 179.7° |
| N21 | C20 | C29 | C28 | 1.9° | 0.6° |
| N21 | C20 | C29 | O1 | 178.2° | 179.7° |
| N21 | C20 | C19 | H191 | 169.8° | 150.3° |
| N21 | C20 | C19 | H192 | 49.9° | 30.2° |
| C18 | C19 | C20 | H191 | 120.1° | 120.0° |
| C18 | C19 | C20 | H192 | 120.1° | 120.0° |
| C18 | C19 | C20 | C29 | 104.3° | 90.0° |
| C19 | C18 | C17 | H171 | 155.8° | 60.0° |
| C19 | C18 | C17 | H172 | 36.8° | 60.0° |
| C19 | C18 | H182 | H181 | 118.0° | 120.0° |
| C18 | C19 | H191 | H192 | 119.8° | 120.0° |
| C16 | C15 | C14 | H151 | 120.7° | 120.1° |
| C16 | C15 | C14 | H152 | 120.7° | 119.9° |
| C16 | C15 | C14 | C13 | 178.4° | 66.5° |
| C16 | C15 | C14 | C10 | 64.2° | 179.8° |
| C16 | C15 | C14 | H14 | 58.6° | 56.9° |
| C16 | C15 | H151 | H152 | 117.9° | 120.0° |
| C15 | C16 | H162 | H161 | 118.9° | 120.0° |
| C15 | C16 | C17 | H171 | 43.7° | 60.0° |
| C15 | C16 | C17 | H172 | 75.3° | 60.0° |
| C15 | C14 | C13 | C12 | 107.1° | 156.3° |
| C15 | C14 | C13 | C10 | 123.1° | 118.3° |
| C15 | C14 | C13 | H14 | 119.9° | 123.4° |
| C15 | C14 | C10 | H14 | 122.8° | 123.4° |
| C15 | C14 | C10 | C11 | 129.8° | 156.2° |
| C15 | C14 | C10 | O9 | 114.6° | 85.1° |
| C15 | C14 | C10 | H10 | 10.2° | 37.5° |
| C15 | C14 | C13 | H132 | 133.6° | 85.1° |
| C15 | C14 | C13 | H131 | 12.3° | 37.6° |
| C14 | C15 | H151 | H152 | 117.9° | 120.0° |
| C14 | C15 | C16 | H162 | 30.7° | 60.0° |
| C14 | C15 | C16 | H161 | 88.6° | 60.1° |
| C26 | C27 | C28 | C29 | 179.6° | 179.7° |
| C27 | C26 | C25 | H25 | 180.0° | 179.9° |
| C26 | C27 | C28 | H28 | 0.4° | 0.0° |
| C12 | C13 | C14 | H132 | 119.4° | 118.6° |
| C12 | C13 | C14 | H131 | 119.4° | 118.7° |
| C13 | C12 | C11 | H122 | 119.0° | 119.3° |
| C13 | C12 | C11 | H121 | 119.0° | 119.3° |
| C12 | C13 | C14 | C10 | 16.0° | 38.0° |
| C13 | C12 | C11 | C10 | 42.1° | 0.0° |
| C13 | C12 | C11 | H111 | 161.2° | 119.3° |
| C13 | C12 | C11 | H112 | 77.0° | 119.3° |
| C13 | C12 | H122 | H121 | 123.0° | 121.4° |
| C12 | C13 | H132 | H131 | 121.9° | 122.6° |
| C12 | C13 | C14 | H14 | 133.1° | 80.4° |
| C14 | C13 | C12 | C11 | 35.9° | 23.6° |
| C13 | C14 | C10 | H14 | 117.0° | 118.4° |
| C13 | C14 | C10 | C11 | 9.6° | 38.0° |
| C13 | C14 | C10 | O9 | 125.1° | 156.6° |
| C13 | C14 | C10 | H10 | 110.0° | 80.7° |
| C14 | C13 | C12 | H122 | 83.1° | 95.7° |
| C14 | C13 | C12 | H121 | 154.9° | 142.9° |
| C14 | C13 | H132 | H131 | 121.9° | 122.7° |
| C13 | C14 | C15 | H151 | 60.9° | 53.6° |
| C13 | C14 | C15 | H152 | 57.8° | 173.6° |
| C27 | C28 | C29 | C20 | 1.2° | 0.6° |
| C27 | C28 | C29 | H28 | 180.0° | 179.7° |
| C27 | C28 | C29 | O1 | 178.9° | 179.8° |
| C28 | C27 | C26 | H26 | 0.5° | 0.1° |
| C19 | C20 | C29 | C28 | 172.1° | 179.7° |
| C19 | C20 | C29 | O1 | 7.8° | 0.1° |
| C20 | C19 | C18 | H182 | 47.0° | 60.0° |
| C20 | C19 | C18 | H181 | 71.7° | 60.0° |
| C20 | C19 | H191 | H192 | 119.8° | 120.0° |
| C20 | C29 | C28 | O1 | 179.9° | 179.6° |
| C29 | C20 | C19 | H191 | 15.7° | 30.0° |
| C29 | C20 | C19 | H192 | 135.6° | 150.1° |
| C20 | C29 | C28 | H28 | 178.8° | 179.7° |
| C20 | C29 | O1 | H2 | 180.0° | 90.0° |
| C12 | C11 | C10 | C14 | 32.0° | 23.6° |
| C12 | C11 | C10 | H111 | 119.2° | 119.3° |
| C12 | C11 | C10 | H112 | 119.1° | 119.3° |
| C12 | C11 | C10 | O9 | 150.9° | 142.3° |
| C12 | C11 | C10 | H10 | 87.4° | 95.2° |
| C12 | C11 | H111 | H112 | 122.5° | 121.4° |
| C11 | C12 | H122 | H121 | 122.9° | 121.4° |
| C11 | C12 | C13 | H132 | 83.5° | 142.3° |
| C11 | C12 | C13 | H131 | 155.2° | 95.1° |
| C14 | C10 | C11 | O9 | 118.9° | 118.6° |
| C14 | C10 | C11 | H10 | 119.3° | 118.8° |
| C14 | C10 | O9 | H10 | 124.1° | 122.7° |
| C14 | C10 | O9 | C8 | 91.6° | 153.8° |
| C14 | C10 | C11 | H111 | 151.1° | 95.7° |
| C14 | C10 | C11 | H112 | 87.2° | 142.9° |
| C10 | C14 | C13 | H132 | 103.3° | 156.6° |
| C10 | C14 | C13 | H131 | 135.4° | 80.7° |
| C10 | C14 | C15 | H151 | 56.5° | 59.7° |
| C10 | C14 | C15 | H152 | 175.2° | 60.3° |
| C28 | C29 | O1 | H2 | 0.1° | 89.7° |
| O1 | C29 | C28 | H28 | 1.1° | 0.1° |
| C11 | C10 | O9 | H10 | 121.1° | 122.6° |
| C11 | C10 | O9 | C8 | 153.7° | 91.5° |
| C10 | C11 | H111 | H112 | 122.5° | 121.4° |
| C10 | C11 | C12 | H122 | 76.9° | 119.3° |
| C10 | C11 | C12 | H121 | 161.1° | 119.3° |
| C11 | C10 | C14 | H14 | 107.4° | 80.4° |
| C10 | O9 | C8 | O38 | 3.9° | 0.0° |
| O9 | C10 | C11 | H111 | 90.0° | 23.0° |
| O9 | C10 | C11 | H112 | 31.8° | 98.4° |
| O9 | C10 | C14 | H14 | 8.1° | 38.3° |
| C10 | O9 | C8 | OXT | 88.8° | 180.0° |
| O38 | C8 | O9 | OXT | 92.7° | 180.0° |
| O38 | C8 | OXT | HXT | 90.0° | 0.0° |
| C8 | O9 | C10 | H10 | 32.5° | 31.1° |
| O9 | C8 | OXT | HXT | 90.0° | 180.0° |
| H10 | C10 | C11 | H111 | 31.8° | 145.5° |
| H10 | C10 | C11 | H112 | 153.5° | 24.1° |
| H10 | C10 | C14 | H14 | 133.0° | 160.9° |
| H111 | C11 | C12 | H122 | 42.2° | 0.0° |
| H111 | C11 | C12 | H121 | 79.8° | 121.3° |
| H112 | C11 | C12 | H122 | 164.0° | 121.4° |
| H112 | C11 | C12 | H121 | 41.9° | 0.1° |
| H122 | C12 | C13 | H132 | 157.5° | 23.0° |
| H122 | C12 | C13 | H131 | 36.2° | 145.6° |
| H121 | C12 | C13 | H132 | 35.5° | 98.4° |
| H121 | C12 | C13 | H131 | 85.8° | 24.2° |
| H132 | C13 | C14 | H14 | 13.7° | 38.3° |
| H131 | C13 | C14 | H14 | 107.6° | 160.9° |
| H14 | C14 | C15 | H151 | 179.3° | 176.9° |
| H14 | C14 | C15 | H152 | 62.1° | 63.1° |
| H151 | C15 | C16 | H162 | 151.4° | 180.0° |
| H151 | C15 | C16 | H161 | 32.0° | 60.0° |
| H152 | C15 | C16 | H162 | 90.0° | 59.9° |
| H152 | C15 | C16 | H161 | 150.7° | 180.0° |
| H162 | C16 | C17 | H171 | 164.0° | 180.0° |
| H162 | C16 | C17 | H172 | 45.0° | 60.0° |
| H161 | C16 | C17 | H171 | 76.6° | 60.0° |
| H161 | C16 | C17 | H172 | 164.3° | 180.0° |
| H171 | C17 | C18 | H182 | 35.2° | 180.0° |
| H171 | C17 | C18 | H181 | 83.6° | 59.9° |
| H172 | C17 | C18 | H182 | 83.9° | 59.9° |
| H172 | C17 | C18 | H181 | 157.4° | NaN° |
| H182 | C18 | C19 | H191 | 167.1° | NaN° |
| H182 | C18 | C19 | H192 | 73.0° | 60.0° |
| H181 | C18 | C19 | H191 | 48.4° | 60.0° |
| H181 | C18 | C19 | H192 | 168.2° | 180.0° |
| H23 | C23 | C24 | H24 | 1.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.7° | 0.1° |
| H25 | C25 | C26 | H26 | 0.0° | 0.0° |
