KEB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O21 | C20 | doub | 1.21Å | 1.34Å | |
C06 | N07 | sing | 1.46Å | 1.41Å | |
C06 | C20 | sing | 1.50Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.50Å | |
N07 | C08 | sing | 1.34Å | 1.29Å | |
C20 | N19 | sing | 1.34Å | 1.28Å | |
C08 | O09 | doub | 1.21Å | 1.34Å | |
C08 | C10 | sing | 1.50Å | 1.54Å | |
N19 | C10 | sing | 1.46Å | 1.47Å | |
C05 | C04 | sing | 1.51Å | 1.51Å | |
C10 | C11 | sing | 1.53Å | 1.55Å | |
C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
C04 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | sing | 1.51Å | 1.49Å | |
C03 | C02 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.36Å | |
C02 | C01 | sing | 1.51Å | 1.53Å | |
C02 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
C23 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
C23 | C24 | sing | 1.51Å | 1.52Å | |
C25 | O26 | sing | 1.36Å | 1.37Å | |
C01 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C05 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
C10 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
C24 | H16 | sing | 1.09Å | 1.10Å | |
C24 | H17 | sing | 1.09Å | 1.10Å | |
C24 | H18 | sing | 1.09Å | 1.10Å | |
N07 | H19 | sing | 0.97Å | 1.00Å | |
N19 | H20 | sing | 0.97Å | 1.00Å | |
O16 | H21 | sing | 0.97Å | 0.95Å | |
O26 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O21 | C20 | C06 | 118.7° | 118.6° |
O21 | C20 | N19 | 119.7° | 118.6° |
N07 | C06 | C20 | 118.5° | 111.3° |
N07 | C06 | C05 | 113.3° | 109.1° |
C06 | N07 | C08 | 120.1° | 122.9° |
N07 | C06 | H7 | 103.2° | 109.1° |
C06 | N07 | H19 | 119.9° | 118.6° |
C20 | C06 | C05 | 114.4° | 109.1° |
C06 | C20 | N19 | 121.6° | 122.8° |
C20 | C06 | H7 | 102.1° | 109.1° |
C06 | C05 | C04 | 107.5° | 109.5° |
C06 | C05 | H5 | 110.0° | 109.4° |
C06 | C05 | H6 | 109.9° | 109.5° |
C05 | C06 | H7 | 102.4° | 109.0° |
N07 | C08 | O09 | 120.5° | 118.7° |
N07 | C08 | C10 | 119.9° | 122.7° |
C08 | N07 | H19 | 119.9° | 118.5° |
C20 | N19 | C10 | 117.6° | 122.8° |
C20 | N19 | H20 | 121.2° | 118.6° |
O09 | C08 | C10 | 119.7° | 118.6° |
C08 | C10 | N19 | 117.6° | 111.3° |
C08 | C10 | C11 | 108.6° | 109.2° |
C08 | C10 | H8 | 106.4° | 109.1° |
N19 | C10 | C11 | 110.0° | 109.1° |
N19 | C10 | H8 | 107.2° | 109.0° |
C10 | N19 | H20 | 121.2° | 118.6° |
C05 | C04 | C03 | 119.6° | 119.9° |
C05 | C04 | C22 | 122.0° | 120.0° |
C04 | C05 | H5 | 110.0° | 109.5° |
C04 | C05 | H6 | 110.0° | 109.5° |
C10 | C11 | C12 | 103.4° | 109.5° |
C11 | C10 | H8 | 106.4° | 109.1° |
C10 | C11 | H9 | 111.0° | 109.4° |
C10 | C11 | H10 | 111.0° | 109.4° |
C03 | C04 | C22 | 118.2° | 120.1° |
C04 | C03 | C02 | 122.5° | 120.1° |
C04 | C03 | H4 | 118.8° | 120.0° |
C04 | C22 | C23 | 121.8° | 120.1° |
C04 | C22 | H15 | 119.1° | 120.0° |
C11 | C12 | C18 | 122.2° | 119.9° |
C11 | C12 | C13 | 117.5° | 119.9° |
C12 | C11 | H9 | 110.9° | 109.5° |
C12 | C11 | H10 | 110.9° | 109.5° |
C03 | C02 | C01 | 120.6° | 120.0° |
C03 | C02 | C25 | 117.4° | 120.0° |
C02 | C03 | H4 | 118.7° | 119.9° |
C18 | C12 | C13 | 120.1° | 120.2° |
C12 | C18 | C17 | 120.2° | 120.0° |
C12 | C18 | H14 | 119.9° | 120.1° |
C12 | C13 | C14 | 120.5° | 120.0° |
C12 | C13 | H11 | 119.8° | 120.0° |
C22 | C23 | C25 | 118.3° | 120.0° |
C22 | C23 | C24 | 122.1° | 120.0° |
C23 | C22 | H15 | 119.1° | 120.0° |
C18 | C17 | C15 | 119.9° | 120.0° |
C18 | C17 | H13 | 120.1° | 120.0° |
C17 | C18 | H14 | 119.9° | 119.9° |
C13 | C14 | C15 | 119.6° | 119.9° |
C14 | C13 | H11 | 119.8° | 119.9° |
C13 | C14 | H12 | 120.2° | 120.0° |
C17 | C15 | C14 | 119.7° | 119.9° |
C17 | C15 | O16 | 117.9° | 120.1° |
C15 | C17 | H13 | 120.1° | 120.0° |
C14 | C15 | O16 | 122.4° | 120.1° |
C15 | C14 | H12 | 120.2° | 120.0° |
C15 | O16 | H21 | 109.5° | 114.0° |
C01 | C02 | C25 | 121.9° | 120.0° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.4° | 109.5° |
C02 | C01 | H3 | 109.4° | 109.5° |
C02 | C25 | C23 | 121.6° | 119.9° |
C02 | C25 | O26 | 119.3° | 120.1° |
C25 | C23 | C24 | 119.6° | 120.0° |
C23 | C25 | O26 | 119.0° | 120.0° |
C23 | C24 | H16 | 109.5° | 109.5° |
C23 | C24 | H17 | 109.5° | 109.5° |
C23 | C24 | H18 | 109.5° | 109.5° |
C25 | O26 | H22 | 109.5° | 113.9° |
H1 | C01 | H2 | 109.5° | 109.5° |
H1 | C01 | H3 | 109.5° | 109.4° |
H2 | C01 | H3 | 109.5° | 109.5° |
H5 | C05 | H6 | 109.5° | 109.5° |
H9 | C11 | H10 | 109.5° | 109.5° |
H16 | C24 | H17 | 109.4° | 109.4° |
H16 | C24 | H18 | 109.5° | 109.5° |
H17 | C24 | H18 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O21 | C20 | C06 | N07 | 162.7° | 160.4° |
O21 | C20 | C06 | N19 | 178.9° | 179.9° |
O21 | C20 | C06 | C05 | 59.4° | 79.2° |
O21 | C20 | N19 | C10 | 179.0° | 179.9° |
O21 | C20 | C06 | H7 | 50.3° | 39.9° |
O21 | C20 | N19 | H20 | 1.0° | 0.1° |
N07 | C06 | C20 | C05 | 137.8° | 120.4° |
N07 | C06 | C20 | H7 | 112.4° | 120.5° |
N07 | C06 | C05 | H7 | 110.4° | 119.1° |
C06 | N07 | C08 | H19 | 180.0° | 180.0° |
N07 | C06 | C20 | N19 | 16.1° | 19.7° |
C06 | N07 | C08 | O09 | 179.7° | 180.0° |
C06 | N07 | C08 | C10 | 0.4° | 0.0° |
N07 | C06 | C05 | C04 | 81.1° | 65.0° |
N07 | C06 | C05 | H5 | 159.2° | 175.0° |
N07 | C06 | C05 | H6 | 38.6° | 55.0° |
C20 | C06 | C05 | H7 | 109.6° | 119.1° |
C20 | C06 | N07 | C08 | 16.9° | 19.4° |
C06 | C20 | N19 | C10 | 2.2° | 0.0° |
C20 | C06 | C05 | C04 | 58.9° | 173.2° |
C20 | C06 | C05 | H5 | 60.8° | 53.2° |
C20 | C06 | C05 | H6 | 178.6° | 66.8° |
C20 | C06 | N07 | H19 | 163.1° | 160.6° |
C06 | C20 | N19 | H20 | 177.8° | 180.0° |
C05 | C06 | N07 | C08 | 121.4° | 101.0° |
C05 | C06 | C20 | N19 | 121.7° | 100.7° |
C06 | C05 | C04 | H5 | 119.7° | 120.0° |
C06 | C05 | C04 | H6 | 119.7° | 120.0° |
C06 | C05 | C04 | C03 | 86.4° | 90.0° |
C06 | C05 | C04 | C22 | 97.9° | 90.0° |
C06 | C05 | H5 | H6 | 120.9° | 120.0° |
C05 | C06 | N07 | H19 | 58.6° | 79.0° |
N07 | C08 | O09 | C10 | 179.3° | 180.0° |
N07 | C08 | C10 | N19 | 17.8° | 19.7° |
N07 | C08 | C10 | C11 | 107.9° | 100.7° |
C08 | N07 | C06 | H7 | 128.7° | 139.9° |
N07 | C08 | C10 | H8 | 138.0° | 140.1° |
C20 | N19 | C10 | C08 | 18.3° | 19.4° |
C20 | N19 | C10 | H20 | 180.0° | 180.0° |
C20 | N19 | C10 | C11 | 106.6° | 101.1° |
N19 | C20 | C06 | H7 | 128.6° | 140.2° |
C20 | N19 | C10 | H8 | 138.1° | 139.9° |
O09 | C08 | C10 | N19 | 161.5° | 160.3° |
O09 | C08 | C10 | C11 | 72.8° | 79.2° |
O09 | C08 | C10 | H8 | 41.3° | 39.9° |
O09 | C08 | N07 | H19 | 0.3° | 0.1° |
C08 | C10 | N19 | C11 | 124.9° | 120.5° |
C08 | C10 | N19 | H8 | 119.8° | 120.4° |
C08 | C10 | C11 | H8 | 114.2° | 119.1° |
C08 | C10 | C11 | C12 | 167.1° | 175.0° |
C08 | C10 | C11 | H9 | 73.8° | 65.0° |
C08 | C10 | C11 | H10 | 48.1° | 55.0° |
C10 | C08 | N07 | H19 | 179.6° | 180.0° |
C08 | C10 | N19 | H20 | 161.7° | 160.5° |
N19 | C10 | C11 | H8 | 115.8° | 119.0° |
N19 | C10 | C11 | C12 | 62.8° | 63.2° |
N19 | C10 | C11 | H9 | 56.2° | 56.8° |
N19 | C10 | C11 | H10 | 178.2° | 176.8° |
C05 | C04 | C03 | C22 | 175.9° | 179.9° |
C05 | C04 | C03 | C02 | 179.7° | 180.0° |
C05 | C04 | C22 | C23 | 178.4° | 180.0° |
C05 | C04 | C03 | H4 | 0.3° | 0.0° |
C04 | C05 | H5 | H6 | 120.9° | 120.0° |
C04 | C05 | C06 | H7 | 168.5° | 54.1° |
C05 | C04 | C22 | H15 | 1.6° | 0.1° |
C10 | C11 | C12 | H9 | 119.0° | 120.0° |
C10 | C11 | C12 | H10 | 119.0° | 120.0° |
C10 | C11 | C12 | C18 | 87.4° | 90.0° |
C10 | C11 | C12 | C13 | 96.8° | 89.7° |
C10 | C11 | H9 | H10 | 122.8° | 119.9° |
C11 | C10 | N19 | H20 | 73.4° | 79.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C03 | C04 | C22 | C23 | 2.5° | 0.1° |
C04 | C03 | C02 | C01 | 178.4° | 180.0° |
C04 | C03 | C02 | C25 | 3.4° | 0.3° |
C03 | C04 | C05 | H5 | 33.3° | 150.0° |
C03 | C04 | C05 | H6 | 154.0° | 30.0° |
C03 | C04 | C22 | H15 | 177.5° | 180.0° |
C22 | C04 | C03 | C02 | 3.8° | 0.0° |
C04 | C22 | C23 | H15 | 180.0° | 179.9° |
C04 | C22 | C23 | C25 | 1.1° | 0.2° |
C04 | C22 | C23 | C24 | 178.8° | 180.0° |
C22 | C04 | C03 | H4 | 176.2° | 180.0° |
C22 | C04 | C05 | H5 | 142.4° | 30.0° |
C22 | C04 | C05 | H6 | 21.8° | 150.0° |
C11 | C12 | C18 | C13 | 175.7° | 179.7° |
C11 | C12 | C18 | C17 | 179.5° | 179.7° |
C11 | C12 | C13 | C14 | 179.7° | 180.0° |
C12 | C11 | C10 | H8 | 53.0° | 55.8° |
C12 | C11 | H9 | H10 | 122.8° | 120.0° |
C11 | C12 | C13 | H11 | 0.3° | 0.0° |
C11 | C12 | C18 | H14 | 0.5° | 0.0° |
C03 | C02 | C01 | C25 | 178.1° | 179.7° |
C03 | C02 | C25 | C23 | 1.9° | 0.6° |
C03 | C02 | C25 | O26 | 179.0° | 179.6° |
C03 | C02 | C01 | H1 | 89.1° | 89.7° |
C03 | C02 | C01 | H2 | 150.9° | 30.3° |
C03 | C02 | C01 | H3 | 30.9° | 150.3° |
C12 | C18 | C17 | H14 | 180.0° | 179.7° |
C18 | C12 | C13 | C14 | 3.8° | 0.3° |
C12 | C18 | C17 | C15 | 1.8° | 0.5° |
C18 | C12 | C11 | H9 | 31.6° | 30.0° |
C18 | C12 | C11 | H10 | 153.6° | 150.0° |
C18 | C12 | C13 | H11 | 176.2° | 179.7° |
C12 | C18 | C17 | H13 | 178.2° | 179.7° |
C13 | C12 | C18 | C17 | 3.8° | 0.6° |
C12 | C13 | C14 | H11 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.8° | 0.0° |
C13 | C12 | C11 | H9 | 144.2° | 150.3° |
C13 | C12 | C11 | H10 | 22.2° | 30.3° |
C12 | C13 | C14 | H12 | 178.2° | 179.9° |
C13 | C12 | C18 | H14 | 176.2° | 179.7° |
C22 | C23 | C25 | C02 | 0.7° | 0.5° |
C22 | C23 | C25 | C24 | 179.9° | 179.8° |
C22 | C23 | C25 | O26 | 179.9° | 179.7° |
C22 | C23 | C24 | H16 | 90.0° | 90.1° |
C22 | C23 | C24 | H17 | 150.0° | 150.0° |
C22 | C23 | C24 | H18 | 30.1° | 30.0° |
C18 | C17 | C15 | H13 | 180.0° | 179.8° |
C18 | C17 | C15 | C14 | 0.2° | 0.2° |
C18 | C17 | C15 | O16 | 179.3° | 179.8° |
C13 | C14 | C15 | C17 | 0.2° | 0.0° |
C13 | C14 | C15 | H12 | 180.0° | 179.9° |
C13 | C14 | C15 | O16 | 179.3° | 180.0° |
C17 | C15 | C14 | O16 | 179.5° | 180.0° |
C17 | C15 | C14 | H12 | 179.8° | 180.0° |
C15 | C17 | C18 | H14 | 178.2° | 179.8° |
C17 | C15 | O16 | H21 | 180.0° | 90.0° |
C15 | C14 | C13 | H11 | 178.2° | 180.0° |
C14 | C15 | C17 | H13 | 179.8° | 180.0° |
C14 | C15 | O16 | H21 | 0.4° | 89.9° |
O16 | C15 | C14 | H12 | 0.7° | 0.1° |
O16 | C15 | C17 | H13 | 0.7° | 0.0° |
C01 | C02 | C25 | C23 | 180.0° | 179.8° |
C01 | C02 | C25 | O26 | 0.8° | 0.0° |
C02 | C01 | H1 | H2 | 120.0° | 120.0° |
C02 | C01 | H1 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C01 | C02 | C03 | H4 | 1.6° | 0.1° |
C02 | C25 | C23 | O26 | 179.2° | 179.8° |
C02 | C25 | C23 | C24 | 179.2° | 179.7° |
C25 | C02 | C01 | H1 | 89.0° | 89.9° |
C25 | C02 | C01 | H2 | 31.0° | 150.0° |
C25 | C02 | C01 | H3 | 151.0° | 30.0° |
C25 | C02 | C03 | H4 | 176.6° | 179.7° |
C02 | C25 | O26 | H22 | 180.0° | 89.9° |
C25 | C23 | C22 | H15 | 178.9° | 179.7° |
C25 | C23 | C24 | H16 | 90.0° | 89.7° |
C25 | C23 | C24 | H17 | 30.0° | 30.2° |
C25 | C23 | C24 | H18 | 150.0° | 150.2° |
C23 | C25 | O26 | H22 | 0.8° | 89.8° |
C24 | C23 | C25 | O26 | 0.0° | 0.1° |
C24 | C23 | C22 | H15 | 1.2° | 0.1° |
C23 | C24 | H16 | H17 | 120.0° | 120.0° |
C23 | C24 | H16 | H18 | 120.0° | 120.0° |
C23 | C24 | H17 | H18 | 120.0° | 120.1° |
H1 | C01 | H2 | H3 | 120.0° | 119.9° |
H5 | C05 | C06 | H7 | 48.8° | 65.9° |
H6 | C05 | C06 | H7 | 71.8° | 174.1° |
H7 | C06 | N07 | H19 | 51.3° | 40.1° |
H8 | C10 | C11 | H9 | 172.0° | 175.9° |
H8 | C10 | C11 | H10 | 66.0° | 64.2° |
H8 | C10 | N19 | H20 | 41.9° | 40.1° |
H11 | C13 | C14 | H12 | 1.8° | 0.1° |
H13 | C17 | C18 | H14 | 1.8° | 0.0° |
H16 | C24 | H17 | H18 | 120.0° | 120.0° |