KE2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | N19 | sing | 1.46Å | 1.48Å | |
C10 | C08 | sing | 1.50Å | 1.52Å | |
C10 | C11 | sing | 1.53Å | 1.52Å | |
N19 | C20 | sing | 1.34Å | 1.46Å | |
O09 | C08 | doub | 1.21Å | 1.14Å | |
C08 | N07 | sing | 1.34Å | 1.44Å | |
C20 | O21 | doub | 1.21Å | 1.17Å | |
C20 | C06 | sing | 1.50Å | 1.50Å | |
N07 | C06 | sing | 1.46Å | 1.49Å | |
C11 | C12 | sing | 1.51Å | 1.50Å | |
C06 | C05 | sing | 1.53Å | 1.55Å | |
C12 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C05 | C04 | sing | 1.51Å | 1.53Å | |
C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
C04 | C22 | doub | 1.38Å | 1.34Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
C23 | C24 | doub | 1.39Å | 1.42Å | Aromatic |
C02 | C24 | sing | 1.39Å | 1.35Å | Aromatic |
C02 | C01 | sing | 1.51Å | 1.54Å | |
C24 | O25 | sing | 1.36Å | 1.38Å | |
C17 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.36Å | Aromatic |
C15 | O16 | sing | 1.36Å | 1.42Å | |
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 | |
C23 | H16 | sing | 1.08Å | 1.08Å | |
N07 | H17 | sing | 0.97Å | 1.00Å | |
N19 | H18 | sing | 0.97Å | 1.00Å | |
O16 | H19 | sing | 0.97Å | 0.95Å | |
O25 | H20 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N19 | C10 | C08 | 119.1° | 111.3° |
N19 | C10 | C11 | 107.0° | 109.2° |
C10 | N19 | C20 | 123.3° | 122.8° |
N19 | C10 | H8 | 107.0° | 109.1° |
C10 | N19 | H18 | 118.3° | 118.6° |
C08 | C10 | C11 | 109.8° | 109.1° |
C10 | C08 | O09 | 120.9° | 118.6° |
C10 | C08 | N07 | 116.9° | 122.8° |
C08 | C10 | H8 | 106.6° | 109.0° |
C10 | C11 | C12 | 115.3° | 109.5° |
C11 | C10 | H8 | 106.6° | 109.1° |
C10 | C11 | H9 | 108.0° | 109.5° |
C10 | C11 | H10 | 108.0° | 109.5° |
N19 | C20 | O21 | 122.5° | 118.7° |
N19 | C20 | C06 | 116.2° | 122.7° |
C20 | N19 | H18 | 118.4° | 118.6° |
O09 | C08 | N07 | 122.1° | 118.6° |
C08 | N07 | C06 | 123.1° | 122.9° |
C08 | N07 | H17 | 118.5° | 118.6° |
O21 | C20 | C06 | 121.2° | 118.6° |
C20 | C06 | N07 | 119.7° | 111.2° |
C20 | C06 | C05 | 108.1° | 109.1° |
C20 | C06 | H7 | 107.5° | 109.1° |
N07 | C06 | C05 | 106.5° | 109.1° |
N07 | C06 | H7 | 107.6° | 109.1° |
C06 | N07 | H17 | 118.4° | 118.6° |
C11 | C12 | C18 | 119.8° | 119.9° |
C11 | C12 | C13 | 122.3° | 119.9° |
C12 | C11 | H9 | 108.0° | 109.5° |
C12 | C11 | H10 | 108.0° | 109.4° |
C06 | C05 | C04 | 108.0° | 109.5° |
C06 | C05 | H5 | 109.8° | 109.5° |
C06 | C05 | H6 | 109.8° | 109.5° |
C05 | C06 | H7 | 106.8° | 109.1° |
C18 | C12 | C13 | 117.9° | 120.1° |
C12 | C18 | C17 | 119.0° | 120.1° |
C12 | C18 | H14 | 120.5° | 119.9° |
C12 | C13 | C14 | 123.5° | 120.1° |
C12 | C13 | H11 | 118.2° | 120.0° |
C05 | C04 | C22 | 119.1° | 120.0° |
C05 | C04 | C03 | 121.3° | 119.9° |
C04 | C05 | H5 | 109.8° | 109.5° |
C04 | C05 | H6 | 109.9° | 109.5° |
C18 | C17 | C15 | 123.2° | 119.9° |
C18 | C17 | H13 | 118.4° | 120.0° |
C17 | C18 | H14 | 120.5° | 120.0° |
C13 | C14 | C15 | 118.2° | 119.9° |
C14 | C13 | H11 | 118.3° | 120.0° |
C13 | C14 | H12 | 120.9° | 120.0° |
C22 | C04 | C03 | 119.5° | 120.1° |
C04 | C22 | C23 | 124.1° | 120.1° |
C04 | C22 | H15 | 117.9° | 119.9° |
C04 | C03 | C02 | 117.5° | 120.1° |
C04 | C03 | H4 | 121.3° | 120.0° |
C22 | C23 | C24 | 117.6° | 120.0° |
C23 | C22 | H15 | 118.0° | 120.0° |
C22 | C23 | H16 | 121.2° | 120.0° |
C03 | C02 | C24 | 122.9° | 119.9° |
C03 | C02 | C01 | 117.8° | 120.0° |
C02 | C03 | H4 | 121.3° | 120.0° |
C23 | C24 | C02 | 118.3° | 119.9° |
C23 | C24 | O25 | 121.6° | 120.1° |
C24 | C23 | H16 | 121.2° | 120.0° |
C24 | C02 | C01 | 119.3° | 120.0° |
C02 | C24 | O25 | 120.1° | 120.0° |
C02 | C01 | H1 | 109.5° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C24 | O25 | H20 | 109.5° | 114.0° |
C17 | C15 | C14 | 118.1° | 119.9° |
C17 | C15 | O16 | 120.8° | 120.0° |
C15 | C17 | H13 | 118.4° | 120.0° |
C14 | C15 | O16 | 121.1° | 120.0° |
C15 | C14 | H12 | 120.8° | 120.1° |
C15 | O16 | H19 | 109.5° | 114.0° |
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° | 109.4° |
H9 | C11 | H10 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N19 | C10 | C08 | C11 | 123.9° | 120.5° |
N19 | C10 | C08 | H8 | 121.0° | 120.4° |
N19 | C10 | C11 | H8 | 114.2° | 119.1° |
C10 | N19 | C20 | H18 | 180.0° | 179.9° |
N19 | C10 | C08 | O09 | 170.4° | 160.3° |
N19 | C10 | C08 | N07 | 6.3° | 19.8° |
C10 | N19 | C20 | O21 | 179.2° | 179.9° |
C10 | N19 | C20 | C06 | 1.4° | 0.1° |
N19 | C10 | C11 | C12 | 73.8° | 65.0° |
N19 | C10 | C11 | H9 | 165.3° | 55.0° |
N19 | C10 | C11 | H10 | 47.0° | 175.0° |
C08 | C10 | C11 | H8 | 115.1° | 119.0° |
C08 | C10 | N19 | C20 | 9.6° | 19.5° |
C10 | C08 | O09 | N07 | 176.5° | 179.9° |
C10 | C08 | N07 | C06 | 5.0° | 0.1° |
C08 | C10 | C11 | C12 | 56.8° | 173.2° |
C08 | C10 | C11 | H9 | 64.0° | 66.9° |
C08 | C10 | C11 | H10 | 177.7° | 53.2° |
C10 | C08 | N07 | H17 | 175.0° | 180.0° |
C08 | C10 | N19 | H18 | 170.4° | 160.5° |
C11 | C10 | N19 | C20 | 115.6° | 101.0° |
C11 | C10 | C08 | O09 | 65.8° | 79.2° |
C11 | C10 | C08 | N07 | 117.6° | 100.7° |
C10 | C11 | C12 | H9 | 120.9° | 120.0° |
C10 | C11 | C12 | H10 | 120.9° | 120.0° |
C10 | C11 | C12 | C18 | 86.5° | 90.0° |
C10 | C11 | C12 | C13 | 94.1° | 89.7° |
C10 | C11 | H9 | H10 | 117.3° | 120.0° |
C11 | C10 | N19 | H18 | 64.4° | 78.9° |
N19 | C20 | O21 | C06 | 177.7° | 180.0° |
N19 | C20 | C06 | N07 | 9.8° | 19.6° |
N19 | C20 | C06 | C05 | 112.3° | 100.8° |
N19 | C20 | C06 | H7 | 132.8° | 140.1° |
C20 | N19 | C10 | H8 | 130.4° | 139.9° |
O09 | C08 | N07 | C06 | 178.4° | 180.0° |
O09 | C08 | C10 | H8 | 49.3° | 39.8° |
O09 | C08 | N07 | H17 | 1.6° | 0.1° |
C08 | N07 | C06 | C20 | 13.5° | 19.3° |
C08 | N07 | C06 | H17 | 180.0° | 179.9° |
C08 | N07 | C06 | C05 | 109.4° | 101.1° |
C08 | N07 | C06 | H7 | 136.4° | 139.8° |
N07 | C08 | C10 | H8 | 127.3° | 140.2° |
O21 | C20 | C06 | N07 | 168.0° | 160.3° |
O21 | C20 | C06 | C05 | 69.9° | 79.3° |
O21 | C20 | C06 | H7 | 45.1° | 39.9° |
O21 | C20 | N19 | H18 | 0.8° | 0.0° |
C20 | C06 | N07 | C05 | 122.9° | 120.4° |
C20 | C06 | N07 | H7 | 122.9° | 120.5° |
C20 | C06 | C05 | H7 | 115.4° | 119.2° |
C20 | C06 | C05 | C04 | 167.0° | 174.2° |
C20 | C06 | C05 | H5 | 73.2° | 54.1° |
C20 | C06 | C05 | H6 | 47.3° | 65.8° |
C20 | C06 | N07 | H17 | 166.5° | 160.5° |
C06 | C20 | N19 | H18 | 178.6° | 180.0° |
N07 | C06 | C05 | H7 | 114.7° | 119.1° |
N07 | C06 | C05 | C04 | 63.1° | 64.1° |
N07 | C06 | C05 | H5 | 56.7° | 175.8° |
N07 | C06 | C05 | H6 | 177.1° | 55.9° |
C11 | C12 | C18 | C13 | 179.4° | 179.7° |
C11 | C12 | C18 | C17 | 179.5° | 179.7° |
C11 | C12 | C13 | C14 | 178.7° | 180.0° |
C12 | C11 | C10 | H8 | 171.9° | 54.1° |
C12 | C11 | H9 | H10 | 117.3° | 120.0° |
C11 | C12 | C13 | H11 | 1.3° | 0.0° |
C11 | C12 | C18 | H14 | 0.5° | 0.0° |
C06 | C05 | C04 | H5 | 119.8° | 120.0° |
C06 | C05 | C04 | H6 | 119.8° | 120.0° |
C06 | C05 | C04 | C22 | 91.2° | 90.0° |
C06 | C05 | C04 | C03 | 89.8° | 90.0° |
C06 | C05 | H5 | H6 | 120.7° | 119.9° |
C05 | C06 | N07 | H17 | 70.6° | 79.0° |
C12 | C18 | C17 | H14 | 180.0° | 179.7° |
C18 | C12 | C13 | C14 | 0.7° | 0.3° |
C12 | C18 | C17 | C15 | 0.3° | 0.6° |
C18 | C12 | C11 | H9 | 34.4° | 30.0° |
C18 | C12 | C11 | H10 | 152.6° | 150.0° |
C18 | C12 | C13 | H11 | 179.3° | 179.7° |
C12 | C18 | C17 | H13 | 179.7° | 179.8° |
C13 | C12 | C18 | C17 | 0.1° | 0.6° |
C12 | C13 | C14 | H11 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 1.3° | 0.0° |
C13 | C12 | C11 | H9 | 145.0° | 150.3° |
C13 | C12 | C11 | H10 | 26.7° | 30.3° |
C12 | C13 | C14 | H12 | 178.7° | 179.9° |
C13 | C12 | C18 | H14 | 179.9° | 179.7° |
C05 | C04 | C22 | C03 | 179.0° | 180.0° |
C05 | C04 | C22 | C23 | 176.9° | 180.0° |
C05 | C04 | C03 | C02 | 177.4° | 180.0° |
C05 | C04 | C03 | H4 | 2.6° | 0.0° |
C04 | C05 | H5 | H6 | 120.7° | 120.0° |
C04 | C05 | C06 | H7 | 51.6° | 55.0° |
C05 | C04 | C22 | H15 | 3.1° | 0.0° |
C18 | C17 | C15 | H13 | 180.0° | 179.7° |
C18 | C17 | C15 | C14 | 0.2° | 0.3° |
C18 | C17 | C15 | O16 | 178.1° | 179.8° |
C13 | C14 | C15 | C17 | 1.0° | 0.0° |
C13 | C14 | C15 | H12 | 180.0° | 179.9° |
C13 | C14 | C15 | O16 | 178.8° | 179.9° |
C04 | C22 | C23 | H15 | 180.0° | 179.9° |
C22 | C04 | C03 | C02 | 3.6° | 0.0° |
C04 | C22 | C23 | C24 | 2.0° | 0.1° |
C22 | C04 | C03 | H4 | 176.4° | 179.9° |
C22 | C04 | C05 | H5 | 149.0° | 150.0° |
C22 | C04 | C05 | H6 | 28.5° | 30.0° |
C04 | C22 | C23 | H16 | 178.0° | 180.0° |
C03 | C04 | C22 | C23 | 4.1° | 0.0° |
C04 | C03 | C02 | H4 | 180.0° | 180.0° |
C04 | C03 | C02 | C24 | 1.4° | 0.0° |
C04 | C03 | C02 | C01 | 178.8° | 179.7° |
C03 | C04 | C05 | H5 | 30.0° | 30.0° |
C03 | C04 | C05 | H6 | 150.5° | 150.0° |
C03 | C04 | C22 | H15 | 176.0° | 180.0° |
C22 | C23 | C24 | H16 | 180.0° | 179.9° |
C22 | C23 | C24 | C02 | 0.3° | 0.0° |
C22 | C23 | C24 | O25 | 179.5° | 179.7° |
C03 | C02 | C24 | C23 | 0.5° | 0.0° |
C03 | C02 | C24 | C01 | 177.3° | 179.8° |
C03 | C02 | C24 | O25 | 179.7° | 179.7° |
C03 | C02 | C01 | H1 | 88.7° | 89.8° |
C03 | C02 | C01 | H2 | 151.2° | 30.2° |
C03 | C02 | C01 | H3 | 31.2° | 150.3° |
C23 | C24 | C02 | O25 | 179.2° | 179.7° |
C23 | C24 | C02 | C01 | 176.8° | 179.7° |
C24 | C23 | C22 | H15 | 178.0° | 180.0° |
C23 | C24 | O25 | H20 | 180.0° | 90.3° |
C24 | C02 | C01 | H1 | 88.7° | 90.0° |
C24 | C02 | C01 | H2 | 31.3° | 150.0° |
C24 | C02 | C01 | H3 | 151.3° | 30.0° |
C24 | C02 | C03 | H4 | 178.6° | 179.9° |
C02 | C24 | C23 | H16 | 179.7° | 180.0° |
C02 | C24 | O25 | H20 | 0.9° | 90.0° |
C01 | C02 | C24 | O25 | 2.4° | 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 | 1.2° | 0.3° |
O25 | C24 | C23 | H16 | 0.5° | 0.3° |
C17 | C15 | C14 | O16 | 177.8° | 180.0° |
C17 | C15 | C14 | H12 | 179.0° | 179.9° |
C15 | C17 | C18 | H14 | 179.7° | 179.7° |
C17 | C15 | O16 | H19 | 180.0° | 90.1° |
C15 | C14 | C13 | H11 | 178.7° | 180.0° |
C14 | C15 | C17 | H13 | 179.7° | 180.0° |
C14 | C15 | O16 | H19 | 2.2° | 90.0° |
O16 | C15 | C14 | H12 | 1.2° | 0.0° |
O16 | C15 | C17 | H13 | 1.9° | 0.1° |
H1 | C01 | H2 | H3 | 120.0° | 119.9° |
H5 | C05 | C06 | H7 | 171.4° | 65.0° |
H6 | C05 | C06 | H7 | 68.1° | 175.0° |
H7 | C06 | N07 | H17 | 43.6° | 40.1° |
H8 | C10 | C11 | H9 | 51.0° | 174.1° |
H8 | C10 | C11 | H10 | 67.2° | 65.8° |
H8 | C10 | N19 | H18 | 49.6° | 40.2° |
H11 | C13 | C14 | H12 | 1.3° | 0.1° |
H13 | C17 | C18 | H14 | 0.3° | 0.0° |
H15 | C22 | C23 | H16 | 2.0° | 0.1° |