05U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.53Å | 1.56Å | |
C17 | C23 | sing | 1.53Å | 1.52Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C16 | O6 | sing | 1.43Å | 1.44Å | |
C16 | C11 | sing | 1.53Å | 1.54Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.53Å | 1.54Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C15 | sing | 1.53Å | 1.52Å | |
C11 | N3 | sing | 1.47Å | 1.45Å | |
N3 | H33 | sing | 1.01Å | 1.00Å | |
C11 | H34 | sing | 1.09Å | 1.10Å | |
C12 | H35 | sing | 1.09Å | 1.10Å | |
C12 | H36 | sing | 1.09Å | 1.10Å | |
C13 | H37 | sing | 1.09Å | 1.10Å | |
C15 | H38 | sing | 1.09Å | 1.10Å | |
C15 | H39 | sing | 1.09Å | 1.10Å | |
C15 | H40 | sing | 1.09Å | 1.10Å | |
C14 | H41 | sing | 1.09Å | 1.10Å | |
C14 | H42 | sing | 1.09Å | 1.10Å | |
C14 | H43 | sing | 1.09Å | 1.10Å | |
C16 | H44 | sing | 1.09Å | 1.10Å | |
O6 | H45 | sing | 0.97Å | 0.95Å | |
C17 | H46 | sing | 1.09Å | 1.10Å | |
C23 | H47 | sing | 1.09Å | 1.10Å | |
C23 | H48 | sing | 1.09Å | 1.10Å | |
C23 | H49 | sing | 1.09Å | 1.10Å | |
C18 | H50 | sing | 1.09Å | 1.10Å | |
C18 | H51 | sing | 1.09Å | 1.10Å | |
C18 | H52 | sing | 1.09Å | 1.10Å | |
N3 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C23 | 111.1° | 109.5° |
C16 | C17 | C18 | 110.7° | 109.5° |
C17 | C16 | O6 | 108.9° | 109.4° |
C17 | C16 | C11 | 117.6° | 109.5° |
C17 | C16 | H44 | 106.9° | 109.5° |
C16 | C17 | H46 | 109.6° | 109.4° |
C23 | C17 | C18 | 105.4° | 109.5° |
C23 | C17 | H46 | 110.1° | 109.5° |
C17 | C23 | H47 | 109.5° | 109.5° |
C17 | C23 | H48 | 109.5° | 109.5° |
C17 | C23 | H49 | 109.5° | 109.5° |
C18 | C17 | H46 | 110.0° | 109.5° |
C17 | C18 | H50 | 109.5° | 109.5° |
C17 | C18 | H51 | 109.5° | 109.5° |
C17 | C18 | H52 | 109.5° | 109.4° |
O6 | C16 | C11 | 107.8° | 109.5° |
O6 | C16 | H44 | 108.3° | 109.5° |
C16 | O6 | H45 | 109.5° | 114.0° |
C16 | C11 | C12 | 110.5° | 109.5° |
C16 | C11 | N3 | 116.5° | 109.5° |
C16 | C11 | H34 | 108.4° | 109.5° |
C11 | C16 | H44 | 107.0° | 109.5° |
C13 | C12 | C11 | 118.4° | 109.5° |
C12 | C13 | C14 | 110.2° | 109.4° |
C12 | C13 | C15 | 115.0° | 109.5° |
C13 | C12 | H35 | 107.2° | 109.4° |
C13 | C12 | H36 | 107.2° | 109.5° |
C12 | C13 | H37 | 107.5° | 109.5° |
C12 | C11 | N3 | 102.9° | 109.5° |
C12 | C11 | H34 | 108.5° | 109.5° |
C11 | C12 | H35 | 107.2° | 109.5° |
C11 | C12 | H36 | 107.2° | 109.5° |
C14 | C13 | C15 | 108.7° | 109.5° |
C14 | C13 | H37 | 107.6° | 109.4° |
C13 | C14 | H41 | 109.5° | 109.5° |
C13 | C14 | H42 | 109.5° | 109.5° |
C13 | C14 | H43 | 109.5° | 109.5° |
C15 | C13 | H37 | 107.6° | 109.5° |
C13 | C15 | H38 | 109.5° | 109.5° |
C13 | C15 | H39 | 109.5° | 109.5° |
C13 | C15 | H40 | 109.5° | 109.5° |
C11 | N3 | H33 | 109.5° | 111.0° |
N3 | C11 | H34 | 109.6° | 109.5° |
C11 | N3 | H2 | 109.4° | 111.0° |
H33 | N3 | H2 | 109.5° | 110.9° |
H35 | C12 | H36 | 109.5° | 109.5° |
H38 | C15 | H39 | 109.5° | 109.5° |
H38 | C15 | H40 | 109.5° | 109.4° |
H39 | C15 | H40 | 109.4° | 109.5° |
H41 | C14 | H42 | 109.5° | 109.5° |
H41 | C14 | H43 | 109.5° | 109.5° |
H42 | C14 | H43 | 109.4° | 109.4° |
H47 | C23 | H48 | 109.5° | 109.4° |
H47 | C23 | H49 | 109.4° | 109.4° |
H48 | C23 | H49 | 109.4° | 109.5° |
H50 | C18 | H51 | 109.5° | 109.5° |
H50 | C18 | H52 | 109.5° | 109.5° |
H51 | C18 | H52 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C23 | C18 | 119.9° | 120.0° |
C16 | C17 | C23 | H46 | 121.6° | 120.0° |
C16 | C17 | C18 | H46 | 121.2° | 119.9° |
C17 | C16 | O6 | C11 | 128.7° | 120.0° |
C17 | C16 | O6 | H44 | 115.9° | 119.9° |
C17 | C16 | C11 | H44 | 120.2° | 120.0° |
C17 | C16 | C11 | C12 | 164.5° | 180.0° |
C17 | C16 | C11 | N3 | 78.5° | 60.0° |
C17 | C16 | C11 | H34 | 45.7° | 60.0° |
C17 | C16 | O6 | H45 | 180.0° | 60.0° |
C16 | C17 | C23 | H47 | 180.0° | 60.0° |
C16 | C17 | C23 | H48 | 60.0° | 180.0° |
C16 | C17 | C23 | H49 | 60.0° | 60.0° |
C16 | C17 | C18 | H50 | 180.0° | 60.0° |
C16 | C17 | C18 | H51 | 60.0° | 180.0° |
C16 | C17 | C18 | H52 | 60.0° | 60.0° |
C23 | C17 | C18 | H46 | 118.6° | 120.1° |
C23 | C17 | C16 | O6 | 148.3° | 180.0° |
C23 | C17 | C16 | C11 | 25.3° | 60.0° |
C23 | C17 | C16 | H44 | 95.0° | 60.0° |
C17 | C23 | H47 | H48 | 120.0° | 120.0° |
C17 | C23 | H47 | H49 | 120.0° | 120.0° |
C17 | C23 | H48 | H49 | 120.0° | 120.0° |
C23 | C17 | C18 | H50 | 59.8° | 180.0° |
C23 | C17 | C18 | H51 | 179.9° | 60.0° |
C23 | C17 | C18 | H52 | 60.2° | 60.0° |
C18 | C17 | C16 | O6 | 31.6° | 60.0° |
C18 | C17 | C16 | C11 | 91.4° | 180.0° |
C18 | C17 | C16 | H44 | 148.3° | 60.0° |
C18 | C17 | C23 | H47 | 60.1° | 60.0° |
C18 | C17 | C23 | H48 | 59.9° | 60.0° |
C18 | C17 | C23 | H49 | 179.9° | 180.0° |
C17 | C18 | H50 | H51 | 120.0° | 120.0° |
C17 | C18 | H50 | H52 | 120.0° | 120.0° |
C17 | C18 | H51 | H52 | 120.0° | 119.9° |
O6 | C16 | C11 | H44 | 116.3° | 120.0° |
O6 | C16 | C11 | C12 | 72.0° | 60.0° |
O6 | C16 | C11 | N3 | 45.0° | 60.0° |
O6 | C16 | C11 | H34 | 169.2° | 180.0° |
O6 | C16 | C17 | H46 | 89.9° | 60.0° |
C16 | C11 | C12 | C13 | 130.0° | 176.7° |
C16 | C11 | C12 | N3 | 125.1° | 120.0° |
C16 | C11 | C12 | H34 | 118.8° | 120.0° |
C16 | C11 | N3 | H34 | 123.6° | 120.0° |
C16 | C11 | N3 | H33 | 180.0° | 63.9° |
C16 | C11 | C12 | H35 | 8.7° | 63.4° |
C16 | C11 | C12 | H36 | 108.7° | 56.6° |
C11 | C16 | O6 | H45 | 51.3° | 60.0° |
C11 | C16 | C17 | H46 | 147.1° | 60.0° |
C16 | C11 | N3 | H2 | 60.0° | 60.0° |
C13 | C12 | C11 | H35 | 121.3° | 119.9° |
C13 | C12 | C11 | H36 | 121.3° | 120.0° |
C12 | C13 | C14 | C15 | 126.8° | 120.0° |
C12 | C13 | C14 | H37 | 116.9° | 120.0° |
C12 | C13 | C15 | H37 | 119.8° | 120.1° |
C13 | C12 | C11 | N3 | 104.9° | 63.3° |
C13 | C12 | C11 | H34 | 11.2° | 56.7° |
C13 | C12 | H35 | H36 | 115.9° | 120.0° |
C12 | C13 | C15 | H38 | 180.0° | 177.1° |
C12 | C13 | C15 | H39 | 60.0° | 62.9° |
C12 | C13 | C15 | H40 | 60.0° | 57.2° |
C12 | C13 | C14 | H41 | 180.0° | 60.0° |
C12 | C13 | C14 | H42 | 60.0° | 180.0° |
C12 | C13 | C14 | H43 | 60.0° | 60.0° |
C11 | C12 | C13 | C14 | 168.8° | 65.9° |
C11 | C12 | C13 | C15 | 45.6° | 174.2° |
C12 | C11 | N3 | H34 | 115.3° | 120.0° |
C12 | C11 | N3 | H33 | 58.9° | 176.1° |
C11 | C12 | H35 | H36 | 115.9° | 120.0° |
C11 | C12 | C13 | H37 | 74.2° | 54.1° |
C12 | C11 | C16 | H44 | 44.3° | 60.0° |
C12 | C11 | N3 | H2 | 178.9° | 60.0° |
C14 | C13 | C15 | H37 | 116.3° | 120.0° |
C14 | C13 | C12 | H35 | 69.9° | 174.2° |
C14 | C13 | C12 | H36 | 47.5° | 54.2° |
C14 | C13 | C15 | H38 | 56.0° | 57.2° |
C14 | C13 | C15 | H39 | 176.0° | 177.2° |
C14 | C13 | C15 | H40 | 64.0° | 62.8° |
C13 | C14 | H41 | H42 | 120.0° | 120.0° |
C13 | C14 | H41 | H43 | 120.0° | 120.0° |
C13 | C14 | H42 | H43 | 120.0° | 120.0° |
C15 | C13 | C12 | H35 | 166.9° | 54.2° |
C15 | C13 | C12 | H36 | 75.7° | 65.8° |
C13 | C15 | H38 | H39 | 120.0° | 120.0° |
C13 | C15 | H38 | H40 | 120.0° | 120.0° |
C13 | C15 | H39 | H40 | 120.0° | 120.0° |
C15 | C13 | C14 | H41 | 53.2° | 180.0° |
C15 | C13 | C14 | H42 | 66.9° | 60.0° |
C15 | C13 | C14 | H43 | 173.2° | 60.0° |
C11 | N3 | H33 | H2 | 120.0° | 123.9° |
N3 | C11 | C12 | H35 | 133.9° | 56.6° |
N3 | C11 | C12 | H36 | 16.4° | 176.6° |
N3 | C11 | C16 | H44 | 161.3° | 180.0° |
H33 | N3 | C11 | H34 | 56.4° | 56.1° |
H34 | C11 | C12 | H35 | 110.0° | 176.6° |
H34 | C11 | C12 | H36 | 132.5° | 63.3° |
H34 | C11 | C16 | H44 | 74.5° | 60.0° |
H34 | C11 | N3 | H2 | 63.6° | 180.0° |
H35 | C12 | C13 | H37 | 47.0° | 65.9° |
H36 | C12 | C13 | H37 | 164.5° | 174.1° |
H37 | C13 | C15 | H38 | 60.2° | 62.8° |
H37 | C13 | C15 | H39 | 59.8° | 57.2° |
H37 | C13 | C15 | H40 | 179.7° | 177.2° |
H37 | C13 | C14 | H41 | 63.1° | 60.0° |
H37 | C13 | C14 | H42 | 176.9° | 60.0° |
H37 | C13 | C14 | H43 | 56.9° | 180.0° |
H38 | C15 | H39 | H40 | 120.0° | 120.0° |
H41 | C14 | H42 | H43 | 120.0° | 120.0° |
H44 | C16 | O6 | H45 | 64.1° | 180.0° |
H44 | C16 | C17 | H46 | 26.9° | 180.0° |
H46 | C17 | C23 | H47 | 58.4° | 179.9° |
H46 | C17 | C23 | H48 | 178.4° | 60.1° |
H46 | C17 | C23 | H49 | 61.6° | 60.0° |
H46 | C17 | C18 | H50 | 58.8° | 59.9° |
H46 | C17 | C18 | H51 | 61.3° | 60.1° |
H46 | C17 | C18 | H52 | 178.8° | 180.0° |
H47 | C23 | H48 | H49 | 120.0° | 120.0° |
H50 | C18 | H51 | H52 | 120.0° | 120.0° |