CKU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.54Å | |
C02 | C03 | sing | 1.53Å | 1.50Å | |
C03 | N04 | sing | 1.47Å | 1.48Å | |
C05 | N04 | sing | 1.47Å | 1.48Å | |
C05 | C06 | sing | 1.53Å | 1.52Å | |
O07 | C06 | sing | 1.43Å | 1.44Å | |
N04 | C11 | sing | 1.47Å | 1.48Å | |
C06 | C08 | sing | 1.53Å | 1.48Å | |
C11 | C10 | sing | 1.53Å | 1.55Å | |
C08 | C10 | sing | 1.53Å | 1.48Å | |
C08 | O09 | sing | 1.43Å | 1.45Å | |
C10 | C12 | sing | 1.51Å | 1.52Å | |
O14 | C12 | doub | 1.21Å | 1.22Å | |
C12 | O13 | sing | 1.34Å | 1.22Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C01 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C02 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
O07 | H13 | sing | 0.97Å | 0.95Å | |
C08 | H14 | sing | 1.09Å | 1.10Å | |
O09 | H15 | sing | 0.97Å | 0.95Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
O13 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 110.8° | 109.5° |
C02 | C01 | H2 | 109.5° | 109.5° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C01 | C02 | H5 | 109.1° | 109.5° |
C01 | C02 | H6 | 109.2° | 109.5° |
C02 | C03 | N04 | 111.4° | 109.5° |
C03 | C02 | H5 | 109.1° | 109.5° |
C03 | C02 | H6 | 109.1° | 109.5° |
C02 | C03 | H7 | 109.0° | 109.5° |
C02 | C03 | H8 | 109.0° | 109.5° |
C03 | N04 | C05 | 110.5° | 111.0° |
C03 | N04 | C11 | 109.6° | 111.0° |
N04 | C03 | H7 | 109.0° | 109.5° |
N04 | C03 | H8 | 109.0° | 109.4° |
N04 | C05 | C06 | 112.3° | 109.5° |
C05 | N04 | C11 | 111.8° | 111.2° |
N04 | C05 | H10 | 108.8° | 109.5° |
N04 | C05 | H11 | 108.8° | 109.5° |
C05 | C06 | O07 | 109.1° | 109.5° |
C05 | C06 | C08 | 110.9° | 109.3° |
C06 | C05 | H10 | 108.8° | 109.4° |
C06 | C05 | H11 | 108.7° | 109.5° |
C05 | C06 | H12 | 108.6° | 109.4° |
O07 | C06 | C08 | 109.4° | 109.5° |
O07 | C06 | H12 | 109.7° | 109.6° |
C06 | O07 | H13 | 109.5° | 114.0° |
N04 | C11 | C10 | 111.6° | 109.5° |
N04 | C11 | H16 | 108.9° | 109.4° |
N04 | C11 | H17 | 109.0° | 109.5° |
C06 | C08 | C10 | 108.4° | 109.2° |
C06 | C08 | O09 | 111.0° | 109.5° |
C08 | C06 | H12 | 109.1° | 109.5° |
C06 | C08 | H14 | 109.0° | 109.5° |
C11 | C10 | C08 | 110.4° | 109.3° |
C11 | C10 | C12 | 108.2° | 109.5° |
C11 | C10 | H1 | 107.3° | 109.5° |
C10 | C11 | H16 | 108.9° | 109.5° |
C10 | C11 | H17 | 108.9° | 109.5° |
C10 | C08 | O09 | 109.9° | 109.5° |
C08 | C10 | C12 | 115.0° | 109.5° |
C08 | C10 | H1 | 108.0° | 109.5° |
C10 | C08 | H14 | 109.0° | 109.5° |
O09 | C08 | H14 | 109.5° | 109.6° |
C08 | O09 | H15 | 109.5° | 114.0° |
C10 | C12 | O14 | 120.2° | 120.0° |
C10 | C12 | O13 | 118.6° | 120.0° |
C12 | C10 | H1 | 107.6° | 109.5° |
O14 | C12 | O13 | 121.0° | 120.0° |
C12 | O13 | H18 | 109.5° | 117.0° |
H2 | C01 | H3 | 109.5° | 109.5° |
H2 | C01 | H4 | 109.5° | 109.4° |
H3 | C01 | H4 | 109.5° | 109.4° |
H5 | C02 | H6 | 109.5° | 109.4° |
H7 | C03 | H8 | 109.5° | 109.4° |
H10 | C05 | H11 | 109.5° | 109.4° |
H16 | C11 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H5 | 120.2° | 120.0° |
C01 | C02 | C03 | H6 | 120.2° | 120.0° |
C01 | C02 | C03 | N04 | 119.1° | 180.0° |
C02 | C01 | H2 | H3 | 120.0° | 120.0° |
C02 | C01 | H2 | H4 | 120.0° | 120.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.0° |
C01 | C02 | H5 | H6 | 119.4° | 119.9° |
C01 | C02 | C03 | H7 | 1.2° | 60.0° |
C01 | C02 | C03 | H8 | 120.6° | 60.0° |
C02 | C03 | N04 | H7 | 120.3° | 120.0° |
C02 | C03 | N04 | H8 | 120.3° | 120.0° |
C02 | C03 | N04 | C05 | 57.8° | 65.8° |
C02 | C03 | N04 | C11 | 178.5° | 170.0° |
C03 | C02 | C01 | H2 | 180.0° | 60.0° |
C03 | C02 | C01 | H3 | 60.0° | 180.0° |
C03 | C02 | C01 | H4 | 60.0° | 60.0° |
C03 | C02 | H5 | H6 | 119.4° | 120.0° |
C02 | C03 | H7 | H8 | 119.1° | 120.0° |
C03 | N04 | C05 | C11 | 122.4° | 124.1° |
C03 | N04 | C05 | C06 | 173.7° | 174.1° |
C03 | N04 | C11 | C10 | 173.9° | 174.2° |
N04 | C03 | C02 | H5 | 120.7° | 60.0° |
N04 | C03 | C02 | H6 | 1.1° | 60.0° |
N04 | C03 | H7 | H8 | 119.1° | 119.9° |
C03 | N04 | C05 | H10 | 65.9° | 54.1° |
C03 | N04 | C05 | H11 | 53.3° | 65.8° |
C03 | N04 | C11 | H16 | 53.6° | 54.2° |
C03 | N04 | C11 | H17 | 65.8° | 65.8° |
N04 | C05 | C06 | H10 | 120.4° | 120.1° |
N04 | C05 | C06 | H11 | 120.4° | 120.0° |
N04 | C05 | C06 | O07 | 177.2° | 179.1° |
N04 | C05 | C06 | C08 | 56.6° | 59.2° |
C05 | N04 | C11 | C10 | 51.0° | 61.8° |
C05 | N04 | C03 | H7 | 62.5° | 54.2° |
C05 | N04 | C03 | H8 | 178.0° | 174.2° |
N04 | C05 | H10 | H11 | 118.7° | 120.0° |
N04 | C05 | C06 | H12 | 63.3° | 60.7° |
C05 | N04 | C11 | H16 | 69.3° | 178.2° |
C05 | N04 | C11 | H17 | 171.3° | 58.3° |
C05 | C06 | O07 | C08 | 121.5° | 119.8° |
C05 | C06 | O07 | H12 | 118.9° | 120.0° |
C06 | C05 | N04 | C11 | 51.2° | 61.7° |
C05 | C06 | C08 | H12 | 119.5° | 119.9° |
C05 | C06 | C08 | C10 | 60.7° | 57.6° |
C05 | C06 | C08 | O09 | 178.5° | 177.5° |
C06 | C05 | H10 | H11 | 118.7° | 119.9° |
C05 | C06 | O07 | H13 | 180.0° | 60.0° |
C05 | C06 | C08 | H14 | 57.9° | 62.3° |
O07 | C06 | C08 | H12 | 120.1° | 120.2° |
O07 | C06 | C08 | C10 | 178.9° | 177.5° |
O07 | C06 | C08 | O09 | 58.1° | 62.6° |
O07 | C06 | C05 | H10 | 62.4° | 60.8° |
O07 | C06 | C05 | H11 | 56.7° | 59.1° |
O07 | C06 | C08 | H14 | 62.5° | 57.7° |
N04 | C11 | C10 | H16 | 120.3° | 120.0° |
N04 | C11 | C10 | H17 | 120.3° | 120.0° |
N04 | C11 | C10 | C08 | 56.5° | 59.2° |
N04 | C11 | C10 | C12 | 176.9° | 179.1° |
N04 | C11 | C10 | H1 | 61.0° | 60.8° |
C11 | N04 | C03 | H7 | 61.2° | 70.0° |
C11 | N04 | C03 | H8 | 58.3° | 50.0° |
C11 | N04 | C05 | H10 | 171.6° | 178.3° |
C11 | N04 | C05 | H11 | 69.2° | 58.3° |
N04 | C11 | H16 | H17 | 119.0° | 120.0° |
C06 | C08 | C10 | C11 | 60.5° | 57.6° |
C06 | C08 | C10 | O09 | 121.5° | 119.9° |
C06 | C08 | C10 | H14 | 118.5° | 119.9° |
C06 | C08 | O09 | H14 | 120.4° | 120.2° |
C06 | C08 | C10 | C12 | 176.7° | 177.6° |
C06 | C08 | C10 | H1 | 56.5° | 62.3° |
C08 | C06 | C05 | H10 | 177.0° | 179.2° |
C08 | C06 | C05 | H11 | 63.9° | 60.9° |
C08 | C06 | O07 | H13 | 58.6° | 179.8° |
C06 | C08 | O09 | H15 | 180.0° | 60.0° |
C11 | C10 | C08 | C12 | 122.8° | 120.0° |
C11 | C10 | C08 | H1 | 117.0° | 120.0° |
C11 | C10 | C08 | O09 | 178.0° | 177.5° |
C11 | C10 | C12 | H1 | 115.6° | 120.1° |
C11 | C10 | C12 | O14 | 32.2° | 119.9° |
C11 | C10 | C12 | O13 | 151.3° | 60.1° |
C11 | C10 | C08 | H14 | 58.0° | 62.3° |
C10 | C11 | H16 | H17 | 119.0° | 120.0° |
C10 | C08 | O09 | H14 | 119.7° | 120.1° |
C08 | C10 | C12 | H1 | 120.4° | 120.1° |
C08 | C10 | C12 | O14 | 91.7° | 0.0° |
C08 | C10 | C12 | O13 | 84.7° | 179.9° |
C10 | C08 | C06 | H12 | 58.9° | 62.2° |
C10 | C08 | O09 | H15 | 60.2° | 179.7° |
C08 | C10 | C11 | H16 | 63.8° | 179.2° |
C08 | C10 | C11 | H17 | 176.8° | 60.9° |
O09 | C08 | C10 | C12 | 55.2° | 62.5° |
O09 | C08 | C10 | H1 | 65.0° | 57.6° |
O09 | C08 | C06 | H12 | 61.9° | 57.7° |
C10 | C12 | O14 | O13 | 176.3° | 180.0° |
C12 | C10 | C08 | H14 | 64.7° | 57.7° |
C12 | C10 | C11 | H16 | 62.8° | 60.9° |
C12 | C10 | C11 | H17 | 56.5° | 59.1° |
C10 | C12 | O13 | H18 | 176.4° | 180.0° |
O14 | C12 | C10 | H1 | 147.9° | 120.0° |
O14 | C12 | O13 | H18 | 0.0° | 0.1° |
O13 | C12 | C10 | H1 | 35.7° | 60.0° |
H1 | C10 | C08 | H14 | 175.1° | 177.8° |
H1 | C10 | C11 | H16 | 178.7° | 59.2° |
H1 | C10 | C11 | H17 | 59.3° | 179.2° |
H2 | C01 | H3 | H4 | 120.0° | 120.0° |
H2 | C01 | C02 | H5 | 59.8° | NaN° |
H2 | C01 | C02 | H6 | 59.8° | 60.1° |
H3 | C01 | C02 | H5 | 60.2° | 60.0° |
H3 | C01 | C02 | H6 | 179.8° | 60.0° |
H4 | C01 | C02 | H5 | 179.8° | 60.0° |
H4 | C01 | C02 | H6 | 60.2° | 180.0° |
H5 | C02 | C03 | H7 | 119.0° | 180.0° |
H5 | C02 | C03 | H8 | 0.4° | 60.0° |
H6 | C02 | C03 | H7 | 121.4° | 60.0° |
H6 | C02 | C03 | H8 | 119.2° | 180.0° |
H10 | C05 | C06 | H12 | 57.2° | 59.3° |
H11 | C05 | C06 | H12 | 176.3° | 179.2° |
H12 | C06 | O07 | H13 | 61.1° | 60.1° |
H12 | C06 | C08 | H14 | 177.4° | 177.9° |
H14 | C08 | O09 | H15 | 59.5° | 60.2° |